diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..4b09b71 --- /dev/null +++ b/.gitignore @@ -0,0 +1,14 @@ +# Python +__pycache__/ +*.py[cod] +*.egg-info/ +build/ +dist/ +.eggs/ + +# Environments +.venv/ +venv/ + +# Test caches +.pytest_cache/ diff --git a/README.md b/README.md index 7c442e2..676eab1 100644 --- a/README.md +++ b/README.md @@ -1,27 +1,91 @@ -# IPSAE -Scoring function for interprotein interactions in AlphaFold2 and AlphaFold3 +# ipSAE +Scoring function for interprotein interactions in AlphaFold and Boltz models. + +Calculates the **ipSAE** score (https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2) as well as **ipTM**, **pDockQ**, **pDockQ2**, and **LIS** for every chain pair in a predicted structure. # Installation -Simply download the Python script ipsae.py. It may be necessary to install the Python numpy package with: - pip install numpy +ipSAE is an installable Python package (requires Python >= 3.8 and numpy): + + pip install . + +or directly from GitHub: + + pip install git+https://github.com/DunbrackLab/IPSAE.git + +This installs the `ipsae` console command and the `ipsae` Python library. + +Alternatively, the standalone script still works without installation — simply download `ipsae.py` and run it with Python (only numpy is required: `pip install numpy`). + +# Command-line usage + +All of the following are equivalent (`ipsae` console command, `python -m ipsae`, or the legacy script): -# Usage: AlphaFold2: - python ipsae.py - python ipsae.py RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb 15 15 + ipsae + ipsae RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb 15 15 AlphaFold3: - python ipsae.py - python ipsae.py fold_aurka_tpx2_full_data_0.json fold_aurka_tpx2_model_0.cif 10 10 + ipsae + ipsae fold_aurka_tpx2_full_data_0.json fold_aurka_tpx2_model_0.cif 10 10 + +Boltz1/Boltz2: + + ipsae + ipsae pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 10 + +The legacy invocation is unchanged: + + python ipsae.py + +Options: + +* `--csv` — additionally write the chain-pair scores as a machine-readable CSV file +* `--version` — print the version and exit +* `-h, --help` — print usage information + +Gzipped PAE files (e.g. `scores.json.gz` as produced by ColabFold) are read transparently. All output files are written to the same folder as the CIF/PDB file. + +# Python API + +```python +from ipsae import score_interactions + +result = score_interactions("fold_aurka_tpx2_full_data_0.json", + "fold_aurka_tpx2_model_0.cif", + pae_cutoff=10, dist_cutoff=10) + +## chain-pair records (asym and max rows, same values as the .txt output) +for record in result.chain_pairs: + print(record["Chn1"], record["Chn2"], record["Type"], record["ipSAE"]) + +## direct score lookup: metric is any output column (ipSAE, ipSAE_d0chn, +## ipSAE_d0dom, ipTM_af, ipTM_d0chn, pDockQ, pDockQ2, LIS, ...) +print(result.get_score("A", "B", "ipSAE")) # max of both directions +print(result.get_score("A", "B", "ipSAE", score_type="asym")) # A-aligned direction + +## by-residue records (same values as the _byres.txt output) +print(result.residues[0]) -Boltz1: +## write the standard output files and/or a CSV +result.write_outputs() +result.to_csv() +``` - python ipsae.py - python ipsae.py pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 10 +# What's new in version 4.1 +* Installable package (`pip install .`) with an `ipsae` console command, `python -m ipsae`, and a programmatic API; the original `python ipsae.py` interface is fully preserved and produces byte-identical output files. +* Optional CSV output (`--csv` or `result.to_csv()`). +* Transparent support for gzipped PAE JSON files. +* ~10x faster on large complexes (vectorized pTM transform). +* Bug fixes in the scoring logic: + * the "max" rows are now correct when chains appear in non-alphabetical order in the structure file (previously one direction could be missed); + * Boltz confidence files without a `pair_chains_iptm` entry no longer crash the script; + * companion files (Boltz pLDDT/confidence, AF3 summary confidences) are located correctly when directory names contain "pae" or "confidences"; + * AlphaFold2 PAE files missing the `pae` key and PAE matrices that do not match the structure size now produce clear error messages. +* Regression test suite (`pip install -e ".[test]" && pytest`) verifying byte-identical outputs against the original script. # Output chain-chain score file diff --git a/examples/BDBV_scFv_peleke/confidence.json b/examples/BDBV_scFv_peleke/confidence.json new file mode 100644 index 0000000..2fff7a6 --- /dev/null +++ b/examples/BDBV_scFv_peleke/confidence.json @@ -0,0 +1,20 @@ +{ + "structure_confidence": 0.2518320381641388, + "binding_confidence": 0.2530785799026489, + "iptm": 0.8239001035690308, + "min_interaction_pae": 3.2570714950561523, + "ptm": 0.9461084008216858, + "complex_plddt": 0.8292841911315918, + "complex_iplddt": 0.8089467883110046, + "helix_fraction": 0.04979253560304642, + "sheet_fraction": 0.46473032236099243, + "loop_fraction": 0.4854772090911865, + "residue_distribution": { + "CYS": 0.016597510373443983, + "ALA": 0.07468879668049792, + "GLY": 0.12448132780082988, + "GLU": 0.024896265560165973, + "LEU": 0.04564315352697095, + "VAL": 0.058091286307053944 + } +} \ No newline at end of file diff --git a/examples/BDBV_scFv_peleke/pae.npz b/examples/BDBV_scFv_peleke/pae.npz new file mode 100644 index 0000000..920b482 Binary files /dev/null and b/examples/BDBV_scFv_peleke/pae.npz differ diff --git a/examples/BDBV_scFv_peleke/predicted_structure.cif b/examples/BDBV_scFv_peleke/predicted_structure.cif new file mode 100644 index 0000000..feb6943 --- /dev/null +++ b/examples/BDBV_scFv_peleke/predicted_structure.cif @@ -0,0 +1,5715 @@ +data_model +_entry.id model +_struct.entry_id model +_struct.pdbx_model_details . +_struct.pdbx_structure_determination_methodology computational +_struct.title . +_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/d18ba38/base/mmcif_ma-core.dic +_audit_conform.dict_name mmcif_ma.dic +_audit_conform.dict_version 1.4.6 +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.name +_chem_comp.formula +_chem_comp.formula_weight +_chem_comp.ma_provenance +ALA 'L-peptide linking' . . . 'CCD Core' +ARG 'L-peptide linking' . . . 'CCD Core' +ASN 'L-peptide linking' . . . 'CCD Core' +ASP 'L-peptide linking' . . . 'CCD Core' +CYS 'L-peptide linking' . . . 'CCD Core' +GLN 'L-peptide linking' . . . 'CCD Core' +GLU 'L-peptide linking' . . . 'CCD Core' +GLY 'L-peptide linking' . . . 'CCD Core' +HIS 'L-peptide linking' . . . 'CCD Core' +ILE 'L-peptide linking' . . . 'CCD Core' +LEU 'L-peptide linking' . . . 'CCD Core' +LYS 'L-peptide linking' . . . 'CCD Core' +MET 'L-peptide linking' . . . 'CCD Core' +PHE 'L-peptide linking' . . . 'CCD Core' +PRO 'L-peptide linking' . . . 'CCD Core' +SER 'L-peptide linking' . . . 'CCD Core' +THR 'L-peptide linking' . . . 'CCD Core' +TRP 'L-peptide linking' . . . 'CCD Core' +TYR 'L-peptide linking' . . . 'CCD Core' +VAL 'L-peptide linking' . . . 'CCD Core' +# +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.details +1 polymer man . . 1 . +2 polymer man . . 1 . +# +# +loop_ +_entity_poly.entity_id +_entity_poly.type +_entity_poly.nstd_linkage +_entity_poly.nstd_monomer +_entity_poly.pdbx_strand_id +_entity_poly.pdbx_seq_one_letter_code +_entity_poly.pdbx_seq_one_letter_code_can +1 polypeptide(L) no no A +;(PHE)(PRO)(ILE)(PRO)(LEU)(GLY)(VAL)(VAL)(HIS)(ASN)(ASN)(THR)(LEU)(GLN) +(VAL)(SER)(ASP)(ILE)(ASP)(LYS)(LEU)(VAL)(CYS)(ARG)(ASP)(LYS)(LEU)(SER) +(SER)(THR)(SER)(GLN)(LEU)(LYS)(SER)(VAL)(GLY)(LEU)(ASN)(LEU)(GLU)(GLY) +(ASN)(GLY)(VAL)(ALA)(THR)(ASP)(VAL)(PRO)(THR)(ALA)(THR)(LYS)(ARG)(TRP) +(GLY)(PHE)(ARG)(ALA)(GLY)(VAL)(PRO)(PRO)(LYS)(VAL)(VAL)(ASN)(TYR)(GLU) +(ALA)(GLY)(GLU)(TRP)(ALA)(GLU)(ASN)(CYS)(TYR)(ASN)(LEU)(ASP)(ILE)(LYS) +(LYS)(ALA)(ASP)(GLY)(SER)(GLU)(CYS)(LEU)(PRO)(GLU)(ALA)(PRO)(GLU)(GLY) +(VAL)(ARG)(GLY)(PHE)(PRO)(ARG)(CYS)(ARG)(TYR)(VAL)(HIS)(LYS)(VAL)(SER) +(GLY)(THR)(GLY)(PRO)(CYS)(PRO)(GLU)(GLY)(PHE)(ALA)(PHE)(HIS)(LYS)(GLU) +(GLY)(ALA)(PHE)(PHE)(LEU)(TYR)(ASP)(ARG)(LEU)(ALA)(SER)(THR)(ILE)(ILE) +(TYR)(ARG)(SER)(THR)(THR)(PHE)(SER)(GLU)(GLY)(VAL)(VAL)(ALA)(PHE)(LEU) +(ILE)(LEU)(PRO)(LYS)(THR)(LYS)(LYS)(ASP)(PHE)(PHE)(GLN)(SER)(PRO)(PRO) +(LEU)(HIS)(GLU)(PRO)(ALA)(ASN)(MET)(THR)(THR)(ASP)(PRO)(SER)(SER)(TYR) +(TYR)(HIS)(THR)(VAL)(THR)(LEU)(ASN)(TYR)(VAL)(ALA)(ASP)(ASN)(PHE)(GLY) +(THR)(ASN)(MET)(THR)(ASN)(PHE)(LEU)(PHE)(GLN)(VAL)(ASP)(HIS)(LEU)(THR) +(TYR)(VAL)(GLN)(LEU)(GLU)(PRO)(ARG)(PHE)(THR)(PRO)(GLN)(PHE)(LEU)(VAL) +(GLN)(LEU)(ASN)(GLU)(THR)(ILE)(TYR)(THR)(ASN)(GLY)(ARG)(ARG)(SER)(ASN) +(THR)(THR)(GLY)(THR)(LEU)(ILE)(TRP)(LYS)(VAL)(ASN)(PRO)(THR)(VAL)(ASP) +(THR)(GLY)(VAL)(GLY)(GLU) +; + +;XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +; + +2 polypeptide(L) no no B +;(VAL)(GLN)(LEU)(VAL)(GLN)(SER)(GLY)(ALA)(GLU)(VAL)(LYS)(LYS)(PRO)(GLY) +(ALA)(SER)(VAL)(LYS)(VAL)(SER)(CYS)(LYS)(ALA)(SER)(GLY)(TYR)(THR)(PHE) +(THR)(SER)(TYR)(ALA)(MET)(HIS)(TRP)(VAL)(ARG)(GLN)(ALA)(PRO)(GLY)(GLN) +(ARG)(LEU)(GLU)(TRP)(MET)(GLY)(TRP)(ILE)(LYS)(GLY)(ASN)(GLY)(ASN)(THR) +(ARG)(TYR)(ASN)(GLN)(LYS)(PHE)(LYS)(ASP)(LYS)(ALA)(THR)(ILE)(THR)(ALA) +(ASP)(THR)(SER)(SER)(ASN)(THR)(ALA)(TYR)(MET)(GLN)(LEU)(SER)(SER)(LEU) +(THR)(SER)(GLU)(ASP)(SER)(ALA)(VAL)(TYR)(TYR)(CYS)(ALA)(ARG)(VAL)(SER) +(GLY)(ASP)(TYR)(PHE)(TYR)(ALA)(MET)(ASP)(TYR)(TRP)(GLY)(GLN)(GLY)(THR) +(SER)(VAL)(THR)(VAL)(SER)(SER)(GLY)(GLY)(GLY)(SER)(GLY)(GLY)(GLY)(SER) +(GLY)(GLY)(GLY)(SER)(GLY)(GLY)(GLY)(SER)(ASP)(ILE)(GLN)(MET)(THR)(GLN) +(SER)(PRO)(SER)(THR)(LEU)(SER)(ALA)(SER)(VAL)(GLY)(ASP)(ARG)(VAL)(THR) +(ILE)(THR)(CYS)(ARG)(ALA)(SER)(GLN)(SER)(ILE)(SER)(SER)(TRP)(LEU)(ALA) +(TRP)(TYR)(GLN)(GLN)(LYS)(PRO)(GLY)(LYS)(ALA)(PRO)(LYS)(LEU)(LEU)(ILE) +(TYR)(ALA)(ALA)(SER)(SER)(LEU)(GLU)(SER)(GLY)(VAL)(PRO)(SER)(ARG)(PHE) +(SER)(GLY)(SER)(GLY)(SER)(GLY)(THR)(GLU)(PHE)(THR)(LEU)(THR)(ILE)(SER) +(SER)(LEU)(GLN)(PRO)(ASP)(ASP)(PHE)(ALA)(THR)(TYR)(TYR)(CYS)(GLN)(GLN) +(TYR)(ASN)(ASN)(TYR)(PRO)(TRP)(THR)(PHE)(GLY)(GLN)(GLY)(THR)(LYS)(VAL) +(GLU)(ILE)(LYS) +; + +;XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX +; + +# +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 PHE . +1 2 PRO . +1 3 ILE . +1 4 PRO . +1 5 LEU . +1 6 GLY . +1 7 VAL . +1 8 VAL . +1 9 HIS . +1 10 ASN . +1 11 ASN . +1 12 THR . +1 13 LEU . +1 14 GLN . +1 15 VAL . +1 16 SER . +1 17 ASP . +1 18 ILE . +1 19 ASP . +1 20 LYS . +1 21 LEU . +1 22 VAL . +1 23 CYS . +1 24 ARG . +1 25 ASP . +1 26 LYS . +1 27 LEU . +1 28 SER . +1 29 SER . +1 30 THR . +1 31 SER . +1 32 GLN . +1 33 LEU . +1 34 LYS . +1 35 SER . +1 36 VAL . +1 37 GLY . +1 38 LEU . +1 39 ASN . +1 40 LEU . +1 41 GLU . +1 42 GLY . +1 43 ASN . +1 44 GLY . +1 45 VAL . +1 46 ALA . +1 47 THR . +1 48 ASP . +1 49 VAL . +1 50 PRO . +1 51 THR . +1 52 ALA . +1 53 THR . +1 54 LYS . +1 55 ARG . +1 56 TRP . +1 57 GLY . +1 58 PHE . +1 59 ARG . +1 60 ALA . +1 61 GLY . +1 62 VAL . +1 63 PRO . +1 64 PRO . +1 65 LYS . +1 66 VAL . +1 67 VAL . +1 68 ASN . +1 69 TYR . +1 70 GLU . +1 71 ALA . +1 72 GLY . +1 73 GLU . +1 74 TRP . +1 75 ALA . +1 76 GLU . +1 77 ASN . +1 78 CYS . +1 79 TYR . +1 80 ASN . +1 81 LEU . +1 82 ASP . +1 83 ILE . +1 84 LYS . +1 85 LYS . +1 86 ALA . +1 87 ASP . +1 88 GLY . +1 89 SER . +1 90 GLU . +1 91 CYS . +1 92 LEU . +1 93 PRO . +1 94 GLU . +1 95 ALA . +1 96 PRO . +1 97 GLU . +1 98 GLY . +1 99 VAL . +1 100 ARG . +1 101 GLY . +1 102 PHE . +1 103 PRO . +1 104 ARG . +1 105 CYS . +1 106 ARG . +1 107 TYR . +1 108 VAL . +1 109 HIS . +1 110 LYS . +1 111 VAL . +1 112 SER . +1 113 GLY . +1 114 THR . +1 115 GLY . +1 116 PRO . +1 117 CYS . +1 118 PRO . +1 119 GLU . +1 120 GLY . +1 121 PHE . +1 122 ALA . +1 123 PHE . +1 124 HIS . +1 125 LYS . +1 126 GLU . +1 127 GLY . +1 128 ALA . +1 129 PHE . +1 130 PHE . +1 131 LEU . +1 132 TYR . +1 133 ASP . +1 134 ARG . +1 135 LEU . +1 136 ALA . +1 137 SER . +1 138 THR . +1 139 ILE . +1 140 ILE . +1 141 TYR . +1 142 ARG . +1 143 SER . +1 144 THR . +1 145 THR . +1 146 PHE . +1 147 SER . +1 148 GLU . +1 149 GLY . +1 150 VAL . +1 151 VAL . +1 152 ALA . +1 153 PHE . +1 154 LEU . +1 155 ILE . +1 156 LEU . +1 157 PRO . +1 158 LYS . +1 159 THR . +1 160 LYS . +1 161 LYS . +1 162 ASP . +1 163 PHE . +1 164 PHE . +1 165 GLN . +1 166 SER . +1 167 PRO . +1 168 PRO . +1 169 LEU . +1 170 HIS . +1 171 GLU . +1 172 PRO . +1 173 ALA . +1 174 ASN . +1 175 MET . +1 176 THR . +1 177 THR . +1 178 ASP . +1 179 PRO . +1 180 SER . +1 181 SER . +1 182 TYR . +1 183 TYR . +1 184 HIS . +1 185 THR . +1 186 VAL . +1 187 THR . +1 188 LEU . +1 189 ASN . +1 190 TYR . +1 191 VAL . +1 192 ALA . +1 193 ASP . +1 194 ASN . +1 195 PHE . +1 196 GLY . +1 197 THR . +1 198 ASN . +1 199 MET . +1 200 THR . +1 201 ASN . +1 202 PHE . +1 203 LEU . +1 204 PHE . +1 205 GLN . +1 206 VAL . +1 207 ASP . +1 208 HIS . +1 209 LEU . +1 210 THR . +1 211 TYR . +1 212 VAL . +1 213 GLN . +1 214 LEU . +1 215 GLU . +1 216 PRO . +1 217 ARG . +1 218 PHE . +1 219 THR . +1 220 PRO . +1 221 GLN . +1 222 PHE . +1 223 LEU . +1 224 VAL . +1 225 GLN . +1 226 LEU . +1 227 ASN . +1 228 GLU . +1 229 THR . +1 230 ILE . +1 231 TYR . +1 232 THR . +1 233 ASN . +1 234 GLY . +1 235 ARG . +1 236 ARG . +1 237 SER . +1 238 ASN . +1 239 THR . +1 240 THR . +1 241 GLY . +1 242 THR . +1 243 LEU . +1 244 ILE . +1 245 TRP . +1 246 LYS . +1 247 VAL . +1 248 ASN . +1 249 PRO . +1 250 THR . +1 251 VAL . +1 252 ASP . +1 253 THR . +1 254 GLY . +1 255 VAL . +1 256 GLY . +1 257 GLU . +2 1 VAL . +2 2 GLN . +2 3 LEU . +2 4 VAL . +2 5 GLN . +2 6 SER . +2 7 GLY . +2 8 ALA . +2 9 GLU . +2 10 VAL . +2 11 LYS . +2 12 LYS . +2 13 PRO . +2 14 GLY . +2 15 ALA . +2 16 SER . +2 17 VAL . +2 18 LYS . +2 19 VAL . +2 20 SER . +2 21 CYS . +2 22 LYS . +2 23 ALA . +2 24 SER . +2 25 GLY . +2 26 TYR . +2 27 THR . +2 28 PHE . +2 29 THR . +2 30 SER . +2 31 TYR . +2 32 ALA . +2 33 MET . +2 34 HIS . +2 35 TRP . +2 36 VAL . +2 37 ARG . +2 38 GLN . +2 39 ALA . +2 40 PRO . +2 41 GLY . +2 42 GLN . +2 43 ARG . +2 44 LEU . +2 45 GLU . +2 46 TRP . +2 47 MET . +2 48 GLY . +2 49 TRP . +2 50 ILE . +2 51 LYS . +2 52 GLY . +2 53 ASN . +2 54 GLY . +2 55 ASN . +2 56 THR . +2 57 ARG . +2 58 TYR . +2 59 ASN . +2 60 GLN . +2 61 LYS . +2 62 PHE . +2 63 LYS . +2 64 ASP . +2 65 LYS . +2 66 ALA . +2 67 THR . +2 68 ILE . +2 69 THR . +2 70 ALA . +2 71 ASP . +2 72 THR . +2 73 SER . +2 74 SER . +2 75 ASN . +2 76 THR . +2 77 ALA . +2 78 TYR . +2 79 MET . +2 80 GLN . +2 81 LEU . +2 82 SER . +2 83 SER . +2 84 LEU . +2 85 THR . +2 86 SER . +2 87 GLU . +2 88 ASP . +2 89 SER . +2 90 ALA . +2 91 VAL . +2 92 TYR . +2 93 TYR . +2 94 CYS . +2 95 ALA . +2 96 ARG . +2 97 VAL . +2 98 SER . +2 99 GLY . +2 100 ASP . +2 101 TYR . +2 102 PHE . +2 103 TYR . +2 104 ALA . +2 105 MET . +2 106 ASP . +2 107 TYR . +2 108 TRP . +2 109 GLY . +2 110 GLN . +2 111 GLY . +2 112 THR . +2 113 SER . +2 114 VAL . +2 115 THR . +2 116 VAL . +2 117 SER . +2 118 SER . +2 119 GLY . +2 120 GLY . +2 121 GLY . +2 122 SER . +2 123 GLY . +2 124 GLY . +2 125 GLY . +2 126 SER . +2 127 GLY . +2 128 GLY . +2 129 GLY . +2 130 SER . +2 131 GLY . +2 132 GLY . +2 133 GLY . +2 134 SER . +2 135 ASP . +2 136 ILE . +2 137 GLN . +2 138 MET . +2 139 THR . +2 140 GLN . +2 141 SER . +2 142 PRO . +2 143 SER . +2 144 THR . +2 145 LEU . +2 146 SER . +2 147 ALA . +2 148 SER . +2 149 VAL . +2 150 GLY . +2 151 ASP . +2 152 ARG . +2 153 VAL . +2 154 THR . +2 155 ILE . +2 156 THR . +2 157 CYS . +2 158 ARG . +2 159 ALA . +2 160 SER . +2 161 GLN . +2 162 SER . +2 163 ILE . +2 164 SER . +2 165 SER . +2 166 TRP . +2 167 LEU . +2 168 ALA . +2 169 TRP . +2 170 TYR . +2 171 GLN . +2 172 GLN . +2 173 LYS . +2 174 PRO . +2 175 GLY . +2 176 LYS . +2 177 ALA . +2 178 PRO . +2 179 LYS . +2 180 LEU . +2 181 LEU . +2 182 ILE . +2 183 TYR . +2 184 ALA . +2 185 ALA . +2 186 SER . +2 187 SER . +2 188 LEU . +2 189 GLU . +2 190 SER . +2 191 GLY . +2 192 VAL . +2 193 PRO . +2 194 SER . +2 195 ARG . +2 196 PHE . +2 197 SER . +2 198 GLY . +2 199 SER . +2 200 GLY . +2 201 SER . +2 202 GLY . +2 203 THR . +2 204 GLU . +2 205 PHE . +2 206 THR . +2 207 LEU . +2 208 THR . +2 209 ILE . +2 210 SER . +2 211 SER . +2 212 LEU . +2 213 GLN . +2 214 PRO . +2 215 ASP . +2 216 ASP . +2 217 PHE . +2 218 ALA . +2 219 THR . +2 220 TYR . +2 221 TYR . +2 222 CYS . +2 223 GLN . +2 224 GLN . +2 225 TYR . +2 226 ASN . +2 227 ASN . +2 228 TYR . +2 229 PRO . +2 230 TRP . +2 231 THR . +2 232 PHE . +2 233 GLY . +2 234 GLN . +2 235 GLY . +2 236 THR . +2 237 LYS . +2 238 VAL . +2 239 GLU . +2 240 ILE . +2 241 LYS . +# +# +loop_ +_struct_asym.id +_struct_asym.entity_id +_struct_asym.details +A 1 'Model subunit A' +B 2 'Model subunit B' +# +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +A 1 1 PHE 1 1 PHE PHE A . +A 1 2 PRO 2 2 PRO PRO A . +A 1 3 ILE 3 3 ILE ILE A . +A 1 4 PRO 4 4 PRO PRO A . +A 1 5 LEU 5 5 LEU LEU A . +A 1 6 GLY 6 6 GLY GLY A . +A 1 7 VAL 7 7 VAL VAL A . +A 1 8 VAL 8 8 VAL VAL A . +A 1 9 HIS 9 9 HIS HIS A . +A 1 10 ASN 10 10 ASN ASN A . +A 1 11 ASN 11 11 ASN ASN A . +A 1 12 THR 12 12 THR THR A . +A 1 13 LEU 13 13 LEU LEU A . +A 1 14 GLN 14 14 GLN GLN A . +A 1 15 VAL 15 15 VAL VAL A . +A 1 16 SER 16 16 SER SER A . +A 1 17 ASP 17 17 ASP ASP A . +A 1 18 ILE 18 18 ILE ILE A . +A 1 19 ASP 19 19 ASP ASP A . +A 1 20 LYS 20 20 LYS LYS A . +A 1 21 LEU 21 21 LEU LEU A . +A 1 22 VAL 22 22 VAL VAL A . +A 1 23 CYS 23 23 CYS CYS A . +A 1 24 ARG 24 24 ARG ARG A . +A 1 25 ASP 25 25 ASP ASP A . +A 1 26 LYS 26 26 LYS LYS A . +A 1 27 LEU 27 27 LEU LEU A . +A 1 28 SER 28 28 SER SER A . +A 1 29 SER 29 29 SER SER A . +A 1 30 THR 30 30 THR THR A . +A 1 31 SER 31 31 SER SER A . +A 1 32 GLN 32 32 GLN GLN A . +A 1 33 LEU 33 33 LEU LEU A . +A 1 34 LYS 34 34 LYS LYS A . +A 1 35 SER 35 35 SER SER A . +A 1 36 VAL 36 36 VAL VAL A . +A 1 37 GLY 37 37 GLY GLY A . +A 1 38 LEU 38 38 LEU LEU A . +A 1 39 ASN 39 39 ASN ASN A . +A 1 40 LEU 40 40 LEU LEU A . +A 1 41 GLU 41 41 GLU GLU A . +A 1 42 GLY 42 42 GLY GLY A . +A 1 43 ASN 43 43 ASN ASN A . +A 1 44 GLY 44 44 GLY GLY A . +A 1 45 VAL 45 45 VAL VAL A . +A 1 46 ALA 46 46 ALA ALA A . +A 1 47 THR 47 47 THR THR A . +A 1 48 ASP 48 48 ASP ASP A . +A 1 49 VAL 49 49 VAL VAL A . +A 1 50 PRO 50 50 PRO PRO A . +A 1 51 THR 51 51 THR THR A . +A 1 52 ALA 52 52 ALA ALA A . +A 1 53 THR 53 53 THR THR A . +A 1 54 LYS 54 54 LYS LYS A . +A 1 55 ARG 55 55 ARG ARG A . +A 1 56 TRP 56 56 TRP TRP A . +A 1 57 GLY 57 57 GLY GLY A . +A 1 58 PHE 58 58 PHE PHE A . +A 1 59 ARG 59 59 ARG ARG A . +A 1 60 ALA 60 60 ALA ALA A . +A 1 61 GLY 61 61 GLY GLY A . +A 1 62 VAL 62 62 VAL VAL A . +A 1 63 PRO 63 63 PRO PRO A . +A 1 64 PRO 64 64 PRO PRO A . +A 1 65 LYS 65 65 LYS LYS A . +A 1 66 VAL 66 66 VAL VAL A . +A 1 67 VAL 67 67 VAL VAL A . +A 1 68 ASN 68 68 ASN ASN A . +A 1 69 TYR 69 69 TYR TYR A . +A 1 70 GLU 70 70 GLU GLU A . +A 1 71 ALA 71 71 ALA ALA A . +A 1 72 GLY 72 72 GLY GLY A . +A 1 73 GLU 73 73 GLU GLU A . +A 1 74 TRP 74 74 TRP TRP A . +A 1 75 ALA 75 75 ALA ALA A . +A 1 76 GLU 76 76 GLU GLU A . +A 1 77 ASN 77 77 ASN ASN A . +A 1 78 CYS 78 78 CYS CYS A . +A 1 79 TYR 79 79 TYR TYR A . +A 1 80 ASN 80 80 ASN ASN A . +A 1 81 LEU 81 81 LEU LEU A . +A 1 82 ASP 82 82 ASP ASP A . +A 1 83 ILE 83 83 ILE ILE A . +A 1 84 LYS 84 84 LYS LYS A . +A 1 85 LYS 85 85 LYS LYS A . +A 1 86 ALA 86 86 ALA ALA A . +A 1 87 ASP 87 87 ASP ASP A . +A 1 88 GLY 88 88 GLY GLY A . +A 1 89 SER 89 89 SER SER A . +A 1 90 GLU 90 90 GLU GLU A . +A 1 91 CYS 91 91 CYS CYS A . +A 1 92 LEU 92 92 LEU LEU A . +A 1 93 PRO 93 93 PRO PRO A . +A 1 94 GLU 94 94 GLU GLU A . +A 1 95 ALA 95 95 ALA ALA A . +A 1 96 PRO 96 96 PRO PRO A . +A 1 97 GLU 97 97 GLU GLU A . +A 1 98 GLY 98 98 GLY GLY A . +A 1 99 VAL 99 99 VAL VAL A . +A 1 100 ARG 100 100 ARG ARG A . +A 1 101 GLY 101 101 GLY GLY A . +A 1 102 PHE 102 102 PHE PHE A . +A 1 103 PRO 103 103 PRO PRO A . +A 1 104 ARG 104 104 ARG ARG A . +A 1 105 CYS 105 105 CYS CYS A . +A 1 106 ARG 106 106 ARG ARG A . +A 1 107 TYR 107 107 TYR TYR A . +A 1 108 VAL 108 108 VAL VAL A . +A 1 109 HIS 109 109 HIS HIS A . +A 1 110 LYS 110 110 LYS LYS A . +A 1 111 VAL 111 111 VAL VAL A . +A 1 112 SER 112 112 SER SER A . +A 1 113 GLY 113 113 GLY GLY A . +A 1 114 THR 114 114 THR THR A . +A 1 115 GLY 115 115 GLY GLY A . +A 1 116 PRO 116 116 PRO PRO A . +A 1 117 CYS 117 117 CYS CYS A . +A 1 118 PRO 118 118 PRO PRO A . +A 1 119 GLU 119 119 GLU GLU A . +A 1 120 GLY 120 120 GLY GLY A . +A 1 121 PHE 121 121 PHE PHE A . +A 1 122 ALA 122 122 ALA ALA A . +A 1 123 PHE 123 123 PHE PHE A . +A 1 124 HIS 124 124 HIS HIS A . +A 1 125 LYS 125 125 LYS LYS A . +A 1 126 GLU 126 126 GLU GLU A . +A 1 127 GLY 127 127 GLY GLY A . +A 1 128 ALA 128 128 ALA ALA A . +A 1 129 PHE 129 129 PHE PHE A . +A 1 130 PHE 130 130 PHE PHE A . +A 1 131 LEU 131 131 LEU LEU A . +A 1 132 TYR 132 132 TYR TYR A . +A 1 133 ASP 133 133 ASP ASP A . +A 1 134 ARG 134 134 ARG ARG A . +A 1 135 LEU 135 135 LEU LEU A . +A 1 136 ALA 136 136 ALA ALA A . +A 1 137 SER 137 137 SER SER A . +A 1 138 THR 138 138 THR THR A . +A 1 139 ILE 139 139 ILE ILE A . +A 1 140 ILE 140 140 ILE ILE A . +A 1 141 TYR 141 141 TYR TYR A . +A 1 142 ARG 142 142 ARG ARG A . +A 1 143 SER 143 143 SER SER A . +A 1 144 THR 144 144 THR THR A . +A 1 145 THR 145 145 THR THR A . +A 1 146 PHE 146 146 PHE PHE A . +A 1 147 SER 147 147 SER SER A . +A 1 148 GLU 148 148 GLU GLU A . +A 1 149 GLY 149 149 GLY GLY A . +A 1 150 VAL 150 150 VAL VAL A . +A 1 151 VAL 151 151 VAL VAL A . +A 1 152 ALA 152 152 ALA ALA A . +A 1 153 PHE 153 153 PHE PHE A . +A 1 154 LEU 154 154 LEU LEU A . +A 1 155 ILE 155 155 ILE ILE A . +A 1 156 LEU 156 156 LEU LEU A . +A 1 157 PRO 157 157 PRO PRO A . +A 1 158 LYS 158 158 LYS LYS A . +A 1 159 THR 159 159 THR THR A . +A 1 160 LYS 160 160 LYS LYS A . +A 1 161 LYS 161 161 LYS LYS A . +A 1 162 ASP 162 162 ASP ASP A . +A 1 163 PHE 163 163 PHE PHE A . +A 1 164 PHE 164 164 PHE PHE A . +A 1 165 GLN 165 165 GLN GLN A . +A 1 166 SER 166 166 SER SER A . +A 1 167 PRO 167 167 PRO PRO A . +A 1 168 PRO 168 168 PRO PRO A . +A 1 169 LEU 169 169 LEU LEU A . +A 1 170 HIS 170 170 HIS HIS A . +A 1 171 GLU 171 171 GLU GLU A . +A 1 172 PRO 172 172 PRO PRO A . +A 1 173 ALA 173 173 ALA ALA A . +A 1 174 ASN 174 174 ASN ASN A . +A 1 175 MET 175 175 MET MET A . +A 1 176 THR 176 176 THR THR A . +A 1 177 THR 177 177 THR THR A . +A 1 178 ASP 178 178 ASP ASP A . +A 1 179 PRO 179 179 PRO PRO A . +A 1 180 SER 180 180 SER SER A . +A 1 181 SER 181 181 SER SER A . +A 1 182 TYR 182 182 TYR TYR A . +A 1 183 TYR 183 183 TYR TYR A . +A 1 184 HIS 184 184 HIS HIS A . +A 1 185 THR 185 185 THR THR A . +A 1 186 VAL 186 186 VAL VAL A . +A 1 187 THR 187 187 THR THR A . +A 1 188 LEU 188 188 LEU LEU A . +A 1 189 ASN 189 189 ASN ASN A . +A 1 190 TYR 190 190 TYR TYR A . +A 1 191 VAL 191 191 VAL VAL A . +A 1 192 ALA 192 192 ALA ALA A . +A 1 193 ASP 193 193 ASP ASP A . +A 1 194 ASN 194 194 ASN ASN A . +A 1 195 PHE 195 195 PHE PHE A . +A 1 196 GLY 196 196 GLY GLY A . +A 1 197 THR 197 197 THR THR A . +A 1 198 ASN 198 198 ASN ASN A . +A 1 199 MET 199 199 MET MET A . +A 1 200 THR 200 200 THR THR A . +A 1 201 ASN 201 201 ASN ASN A . +A 1 202 PHE 202 202 PHE PHE A . +A 1 203 LEU 203 203 LEU LEU A . +A 1 204 PHE 204 204 PHE PHE A . +A 1 205 GLN 205 205 GLN GLN A . +A 1 206 VAL 206 206 VAL VAL A . +A 1 207 ASP 207 207 ASP ASP A . +A 1 208 HIS 208 208 HIS HIS A . +A 1 209 LEU 209 209 LEU LEU A . +A 1 210 THR 210 210 THR THR A . +A 1 211 TYR 211 211 TYR TYR A . +A 1 212 VAL 212 212 VAL VAL A . +A 1 213 GLN 213 213 GLN GLN A . +A 1 214 LEU 214 214 LEU LEU A . +A 1 215 GLU 215 215 GLU GLU A . +A 1 216 PRO 216 216 PRO PRO A . +A 1 217 ARG 217 217 ARG ARG A . +A 1 218 PHE 218 218 PHE PHE A . +A 1 219 THR 219 219 THR THR A . +A 1 220 PRO 220 220 PRO PRO A . +A 1 221 GLN 221 221 GLN GLN A . +A 1 222 PHE 222 222 PHE PHE A . +A 1 223 LEU 223 223 LEU LEU A . +A 1 224 VAL 224 224 VAL VAL A . +A 1 225 GLN 225 225 GLN GLN A . +A 1 226 LEU 226 226 LEU LEU A . +A 1 227 ASN 227 227 ASN ASN A . +A 1 228 GLU 228 228 GLU GLU A . +A 1 229 THR 229 229 THR THR A . +A 1 230 ILE 230 230 ILE ILE A . +A 1 231 TYR 231 231 TYR TYR A . +A 1 232 THR 232 232 THR THR A . +A 1 233 ASN 233 233 ASN ASN A . +A 1 234 GLY 234 234 GLY GLY A . +A 1 235 ARG 235 235 ARG ARG A . +A 1 236 ARG 236 236 ARG ARG A . +A 1 237 SER 237 237 SER SER A . +A 1 238 ASN 238 238 ASN ASN A . +A 1 239 THR 239 239 THR THR A . +A 1 240 THR 240 240 THR THR A . +A 1 241 GLY 241 241 GLY GLY A . +A 1 242 THR 242 242 THR THR A . +A 1 243 LEU 243 243 LEU LEU A . +A 1 244 ILE 244 244 ILE ILE A . +A 1 245 TRP 245 245 TRP TRP A . +A 1 246 LYS 246 246 LYS LYS A . +A 1 247 VAL 247 247 VAL VAL A . +A 1 248 ASN 248 248 ASN ASN A . +A 1 249 PRO 249 249 PRO PRO A . +A 1 250 THR 250 250 THR THR A . +A 1 251 VAL 251 251 VAL VAL A . +A 1 252 ASP 252 252 ASP ASP A . +A 1 253 THR 253 253 THR THR A . +A 1 254 GLY 254 254 GLY GLY A . +A 1 255 VAL 255 255 VAL VAL A . +A 1 256 GLY 256 256 GLY GLY A . +A 1 257 GLU 257 257 GLU GLU A . +B 2 1 VAL 1 1 VAL VAL B . +B 2 2 GLN 2 2 GLN GLN B . +B 2 3 LEU 3 3 LEU LEU B . +B 2 4 VAL 4 4 VAL VAL B . +B 2 5 GLN 5 5 GLN GLN B . +B 2 6 SER 6 6 SER SER B . +B 2 7 GLY 7 7 GLY GLY B . +B 2 8 ALA 8 8 ALA ALA B . +B 2 9 GLU 9 9 GLU GLU B . +B 2 10 VAL 10 10 VAL VAL B . +B 2 11 LYS 11 11 LYS LYS B . +B 2 12 LYS 12 12 LYS LYS B . +B 2 13 PRO 13 13 PRO PRO B . +B 2 14 GLY 14 14 GLY GLY B . +B 2 15 ALA 15 15 ALA ALA B . +B 2 16 SER 16 16 SER SER B . +B 2 17 VAL 17 17 VAL VAL B . +B 2 18 LYS 18 18 LYS LYS B . +B 2 19 VAL 19 19 VAL VAL B . +B 2 20 SER 20 20 SER SER B . +B 2 21 CYS 21 21 CYS CYS B . +B 2 22 LYS 22 22 LYS LYS B . +B 2 23 ALA 23 23 ALA ALA B . +B 2 24 SER 24 24 SER SER B . +B 2 25 GLY 25 25 GLY GLY B . +B 2 26 TYR 26 26 TYR TYR B . +B 2 27 THR 27 27 THR THR B . +B 2 28 PHE 28 28 PHE PHE B . +B 2 29 THR 29 29 THR THR B . +B 2 30 SER 30 30 SER SER B . +B 2 31 TYR 31 31 TYR TYR B . +B 2 32 ALA 32 32 ALA ALA B . +B 2 33 MET 33 33 MET MET B . +B 2 34 HIS 34 34 HIS HIS B . +B 2 35 TRP 35 35 TRP TRP B . +B 2 36 VAL 36 36 VAL VAL B . +B 2 37 ARG 37 37 ARG ARG B . +B 2 38 GLN 38 38 GLN GLN B . +B 2 39 ALA 39 39 ALA ALA B . +B 2 40 PRO 40 40 PRO PRO B . +B 2 41 GLY 41 41 GLY GLY B . +B 2 42 GLN 42 42 GLN GLN B . +B 2 43 ARG 43 43 ARG ARG B . +B 2 44 LEU 44 44 LEU LEU B . +B 2 45 GLU 45 45 GLU GLU B . +B 2 46 TRP 46 46 TRP TRP B . +B 2 47 MET 47 47 MET MET B . +B 2 48 GLY 48 48 GLY GLY B . +B 2 49 TRP 49 49 TRP TRP B . +B 2 50 ILE 50 50 ILE ILE B . +B 2 51 LYS 51 51 LYS LYS B . +B 2 52 GLY 52 52 GLY GLY B . +B 2 53 ASN 53 53 ASN ASN B . +B 2 54 GLY 54 54 GLY GLY B . +B 2 55 ASN 55 55 ASN ASN B . +B 2 56 THR 56 56 THR THR B . +B 2 57 ARG 57 57 ARG ARG B . +B 2 58 TYR 58 58 TYR TYR B . +B 2 59 ASN 59 59 ASN ASN B . +B 2 60 GLN 60 60 GLN GLN B . +B 2 61 LYS 61 61 LYS LYS B . +B 2 62 PHE 62 62 PHE PHE B . +B 2 63 LYS 63 63 LYS LYS B . +B 2 64 ASP 64 64 ASP ASP B . +B 2 65 LYS 65 65 LYS LYS B . +B 2 66 ALA 66 66 ALA ALA B . +B 2 67 THR 67 67 THR THR B . +B 2 68 ILE 68 68 ILE ILE B . +B 2 69 THR 69 69 THR THR B . +B 2 70 ALA 70 70 ALA ALA B . +B 2 71 ASP 71 71 ASP ASP B . +B 2 72 THR 72 72 THR THR B . +B 2 73 SER 73 73 SER SER B . +B 2 74 SER 74 74 SER SER B . +B 2 75 ASN 75 75 ASN ASN B . +B 2 76 THR 76 76 THR THR B . +B 2 77 ALA 77 77 ALA ALA B . +B 2 78 TYR 78 78 TYR TYR B . +B 2 79 MET 79 79 MET MET B . +B 2 80 GLN 80 80 GLN GLN B . +B 2 81 LEU 81 81 LEU LEU B . +B 2 82 SER 82 82 SER SER B . +B 2 83 SER 83 83 SER SER B . +B 2 84 LEU 84 84 LEU LEU B . +B 2 85 THR 85 85 THR THR B . +B 2 86 SER 86 86 SER SER B . +B 2 87 GLU 87 87 GLU GLU B . +B 2 88 ASP 88 88 ASP ASP B . +B 2 89 SER 89 89 SER SER B . +B 2 90 ALA 90 90 ALA ALA B . +B 2 91 VAL 91 91 VAL VAL B . +B 2 92 TYR 92 92 TYR TYR B . +B 2 93 TYR 93 93 TYR TYR B . +B 2 94 CYS 94 94 CYS CYS B . +B 2 95 ALA 95 95 ALA ALA B . +B 2 96 ARG 96 96 ARG ARG B . +B 2 97 VAL 97 97 VAL VAL B . +B 2 98 SER 98 98 SER SER B . +B 2 99 GLY 99 99 GLY GLY B . +B 2 100 ASP 100 100 ASP ASP B . +B 2 101 TYR 101 101 TYR TYR B . +B 2 102 PHE 102 102 PHE PHE B . +B 2 103 TYR 103 103 TYR TYR B . +B 2 104 ALA 104 104 ALA ALA B . +B 2 105 MET 105 105 MET MET B . +B 2 106 ASP 106 106 ASP ASP B . +B 2 107 TYR 107 107 TYR TYR B . +B 2 108 TRP 108 108 TRP TRP B . +B 2 109 GLY 109 109 GLY GLY B . +B 2 110 GLN 110 110 GLN GLN B . +B 2 111 GLY 111 111 GLY GLY B . +B 2 112 THR 112 112 THR THR B . +B 2 113 SER 113 113 SER SER B . +B 2 114 VAL 114 114 VAL VAL B . +B 2 115 THR 115 115 THR THR B . +B 2 116 VAL 116 116 VAL VAL B . +B 2 117 SER 117 117 SER SER B . +B 2 118 SER 118 118 SER SER B . +B 2 119 GLY 119 119 GLY GLY B . +B 2 120 GLY 120 120 GLY GLY B . +B 2 121 GLY 121 121 GLY GLY B . +B 2 122 SER 122 122 SER SER B . +B 2 123 GLY 123 123 GLY GLY B . +B 2 124 GLY 124 124 GLY GLY B . +B 2 125 GLY 125 125 GLY GLY B . +B 2 126 SER 126 126 SER SER B . +B 2 127 GLY 127 127 GLY GLY B . +B 2 128 GLY 128 128 GLY GLY B . +B 2 129 GLY 129 129 GLY GLY B . +B 2 130 SER 130 130 SER SER B . +B 2 131 GLY 131 131 GLY GLY B . +B 2 132 GLY 132 132 GLY GLY B . +B 2 133 GLY 133 133 GLY GLY B . +B 2 134 SER 134 134 SER SER B . +B 2 135 ASP 135 135 ASP ASP B . +B 2 136 ILE 136 136 ILE ILE B . +B 2 137 GLN 137 137 GLN GLN B . +B 2 138 MET 138 138 MET MET B . +B 2 139 THR 139 139 THR THR B . +B 2 140 GLN 140 140 GLN GLN B . +B 2 141 SER 141 141 SER SER B . +B 2 142 PRO 142 142 PRO PRO B . +B 2 143 SER 143 143 SER SER B . +B 2 144 THR 144 144 THR THR B . +B 2 145 LEU 145 145 LEU LEU B . +B 2 146 SER 146 146 SER SER B . +B 2 147 ALA 147 147 ALA ALA B . +B 2 148 SER 148 148 SER SER B . +B 2 149 VAL 149 149 VAL VAL B . +B 2 150 GLY 150 150 GLY GLY B . +B 2 151 ASP 151 151 ASP ASP B . +B 2 152 ARG 152 152 ARG ARG B . +B 2 153 VAL 153 153 VAL VAL B . +B 2 154 THR 154 154 THR THR B . +B 2 155 ILE 155 155 ILE ILE B . +B 2 156 THR 156 156 THR THR B . +B 2 157 CYS 157 157 CYS CYS B . +B 2 158 ARG 158 158 ARG ARG B . +B 2 159 ALA 159 159 ALA ALA B . +B 2 160 SER 160 160 SER SER B . +B 2 161 GLN 161 161 GLN GLN B . +B 2 162 SER 162 162 SER SER B . +B 2 163 ILE 163 163 ILE ILE B . +B 2 164 SER 164 164 SER SER B . +B 2 165 SER 165 165 SER SER B . +B 2 166 TRP 166 166 TRP TRP B . +B 2 167 LEU 167 167 LEU LEU B . +B 2 168 ALA 168 168 ALA ALA B . +B 2 169 TRP 169 169 TRP TRP B . +B 2 170 TYR 170 170 TYR TYR B . +B 2 171 GLN 171 171 GLN GLN B . +B 2 172 GLN 172 172 GLN GLN B . +B 2 173 LYS 173 173 LYS LYS B . +B 2 174 PRO 174 174 PRO PRO B . +B 2 175 GLY 175 175 GLY GLY B . +B 2 176 LYS 176 176 LYS LYS B . +B 2 177 ALA 177 177 ALA ALA B . +B 2 178 PRO 178 178 PRO PRO B . +B 2 179 LYS 179 179 LYS LYS B . +B 2 180 LEU 180 180 LEU LEU B . +B 2 181 LEU 181 181 LEU LEU B . +B 2 182 ILE 182 182 ILE ILE B . +B 2 183 TYR 183 183 TYR TYR B . +B 2 184 ALA 184 184 ALA ALA B . +B 2 185 ALA 185 185 ALA ALA B . +B 2 186 SER 186 186 SER SER B . +B 2 187 SER 187 187 SER SER B . +B 2 188 LEU 188 188 LEU LEU B . +B 2 189 GLU 189 189 GLU GLU B . +B 2 190 SER 190 190 SER SER B . +B 2 191 GLY 191 191 GLY GLY B . +B 2 192 VAL 192 192 VAL VAL B . +B 2 193 PRO 193 193 PRO PRO B . +B 2 194 SER 194 194 SER SER B . +B 2 195 ARG 195 195 ARG ARG B . +B 2 196 PHE 196 196 PHE PHE B . +B 2 197 SER 197 197 SER SER B . +B 2 198 GLY 198 198 GLY GLY B . +B 2 199 SER 199 199 SER SER B . +B 2 200 GLY 200 200 GLY GLY B . +B 2 201 SER 201 201 SER SER B . +B 2 202 GLY 202 202 GLY GLY B . +B 2 203 THR 203 203 THR THR B . +B 2 204 GLU 204 204 GLU GLU B . +B 2 205 PHE 205 205 PHE PHE B . +B 2 206 THR 206 206 THR THR B . +B 2 207 LEU 207 207 LEU LEU B . +B 2 208 THR 208 208 THR THR B . +B 2 209 ILE 209 209 ILE ILE B . +B 2 210 SER 210 210 SER SER B . +B 2 211 SER 211 211 SER SER B . +B 2 212 LEU 212 212 LEU LEU B . +B 2 213 GLN 213 213 GLN GLN B . +B 2 214 PRO 214 214 PRO PRO B . +B 2 215 ASP 215 215 ASP ASP B . +B 2 216 ASP 216 216 ASP ASP B . +B 2 217 PHE 217 217 PHE PHE B . +B 2 218 ALA 218 218 ALA ALA B . +B 2 219 THR 219 219 THR THR B . +B 2 220 TYR 220 220 TYR TYR B . +B 2 221 TYR 221 221 TYR TYR B . +B 2 222 CYS 222 222 CYS CYS B . +B 2 223 GLN 223 223 GLN GLN B . +B 2 224 GLN 224 224 GLN GLN B . +B 2 225 TYR 225 225 TYR TYR B . +B 2 226 ASN 226 226 ASN ASN B . +B 2 227 ASN 227 227 ASN ASN B . +B 2 228 TYR 228 228 TYR TYR B . +B 2 229 PRO 229 229 PRO PRO B . +B 2 230 TRP 230 230 TRP TRP B . +B 2 231 THR 231 231 THR THR B . +B 2 232 PHE 232 232 PHE PHE B . +B 2 233 GLY 233 233 GLY GLY B . +B 2 234 GLN 234 234 GLN GLN B . +B 2 235 GLY 235 235 GLY GLY B . +B 2 236 THR 236 236 THR THR B . +B 2 237 LYS 237 237 LYS LYS B . +B 2 238 VAL 238 238 VAL VAL B . +B 2 239 GLU 239 239 GLU GLU B . +B 2 240 ILE 240 240 ILE ILE B . +B 2 241 LYS 241 241 LYS LYS B . +# +# +loop_ +_ma_data.id +_ma_data.name +_ma_data.content_type +_ma_data.content_type_other_details +1 . target . +2 . target . +3 Model 'model coordinates' . +# +# +loop_ +_ma_target_entity.entity_id +_ma_target_entity.data_id +_ma_target_entity.origin +1 1 designed +2 2 designed +# +# +loop_ +_ma_target_entity_instance.asym_id +_ma_target_entity_instance.entity_id +_ma_target_entity_instance.details +A 1 'Model subunit A' +B 2 'Model subunit B' +# +# +loop_ +_ma_model_list.ordinal_id +_ma_model_list.model_id +_ma_model_list.model_group_id +_ma_model_list.model_name +_ma_model_list.model_group_name +_ma_model_list.data_id +_ma_model_list.model_type +_ma_model_list.model_type_other_details +1 1 1 Model 'All models' 3 'Ab initio model' . +# +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_seq_id +_atom_site.auth_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.label_asym_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.label_entity_id +_atom_site.auth_asym_id +_atom_site.auth_comp_id +_atom_site.B_iso_or_equiv +_atom_site.pdbx_PDB_model_num +ATOM 1 N N . PHE 1 1 ? A -38.10374 -8.24550 12.00960 1 1 A PHE 52.117 1 +ATOM 2 C CA . PHE 1 1 ? A -37.58490 -7.25139 11.06243 1 1 A PHE 52.117 1 +ATOM 3 C C . PHE 1 1 ? A -38.15005 -7.51612 9.66866 1 1 A PHE 52.117 1 +ATOM 4 O O . PHE 1 1 ? A -38.08440 -8.64286 9.17997 1 1 A PHE 52.117 1 +ATOM 5 C CB . PHE 1 1 ? A -36.05861 -7.29426 11.03284 1 1 A PHE 52.117 1 +ATOM 6 C CG . PHE 1 1 ? A -35.43975 -6.11420 10.33129 1 1 A PHE 52.117 1 +ATOM 7 C CD1 . PHE 1 1 ? A -35.22561 -4.91834 11.01303 1 1 A PHE 52.117 1 +ATOM 8 C CD2 . PHE 1 1 ? A -35.07972 -6.18929 8.99500 1 1 A PHE 52.117 1 +ATOM 9 C CE1 . PHE 1 1 ? A -34.66680 -3.82883 10.37677 1 1 A PHE 52.117 1 +ATOM 10 C CE2 . PHE 1 1 ? A -34.51645 -5.09834 8.35088 1 1 A PHE 52.117 1 +ATOM 11 C CZ . PHE 1 1 ? A -34.30476 -3.91445 9.04411 1 1 A PHE 52.117 1 +ATOM 12 N N . PRO 2 2 ? A -38.70480 -6.51692 9.02781 1 1 A PRO 61.747 1 +ATOM 13 C CA . PRO 2 2 ? A -39.34555 -6.73932 7.73061 1 1 A PRO 61.747 1 +ATOM 14 C C . PRO 2 2 ? A -38.33521 -7.02534 6.63101 1 1 A PRO 61.747 1 +ATOM 15 O O . PRO 2 2 ? A -37.25615 -6.43443 6.59173 1 1 A PRO 61.747 1 +ATOM 16 C CB . PRO 2 2 ? A -40.07706 -5.42175 7.46633 1 1 A PRO 61.747 1 +ATOM 17 C CG . PRO 2 2 ? A -39.29432 -4.41527 8.23065 1 1 A PRO 61.747 1 +ATOM 18 C CD . PRO 2 2 ? A -38.78097 -5.11496 9.45467 1 1 A PRO 61.747 1 +ATOM 19 N N . ILE 3 3 ? A -38.70648 -7.91580 5.75101 1 1 A ILE 68.344 1 +ATOM 20 C CA . ILE 3 3 ? A -37.92789 -8.23643 4.56926 1 1 A ILE 68.344 1 +ATOM 21 C C . ILE 3 3 ? A -38.63424 -7.64315 3.35891 1 1 A ILE 68.344 1 +ATOM 22 O O . ILE 3 3 ? A -39.82967 -7.87348 3.16060 1 1 A ILE 68.344 1 +ATOM 23 C CB . ILE 3 3 ? A -37.75121 -9.75419 4.40457 1 1 A ILE 68.344 1 +ATOM 24 C CG1 . ILE 3 3 ? A -36.97348 -10.31231 5.59281 1 1 A ILE 68.344 1 +ATOM 25 C CG2 . ILE 3 3 ? A -37.02666 -10.06192 3.10411 1 1 A ILE 68.344 1 +ATOM 26 C CD1 . ILE 3 3 ? A -36.76403 -11.81046 5.53037 1 1 A ILE 68.344 1 +ATOM 27 N N . PRO 4 4 ? A -37.93044 -6.88036 2.54736 1 1 A PRO 71.421 1 +ATOM 28 C CA . PRO 4 4 ? A -38.58957 -6.20614 1.42840 1 1 A PRO 71.421 1 +ATOM 29 C C . PRO 4 4 ? A -39.20312 -7.19127 0.44303 1 1 A PRO 71.421 1 +ATOM 30 O O . PRO 4 4 ? A -38.66395 -8.26780 0.19330 1 1 A PRO 71.421 1 +ATOM 31 C CB . PRO 4 4 ? A -37.46321 -5.40240 0.77378 1 1 A PRO 71.421 1 +ATOM 32 C CG . PRO 4 4 ? A -36.46106 -5.21018 1.84900 1 1 A PRO 71.421 1 +ATOM 33 C CD . PRO 4 4 ? A -36.52653 -6.45342 2.68266 1 1 A PRO 71.421 1 +ATOM 34 N N . LEU 5 5 ? A -40.32457 -6.79761 -0.08938 1 1 A LEU 74.122 1 +ATOM 35 C CA . LEU 5 5 ? A -41.01647 -7.55796 -1.11903 1 1 A LEU 74.122 1 +ATOM 36 C C . LEU 5 5 ? A -41.01017 -6.74860 -2.40179 1 1 A LEU 74.122 1 +ATOM 37 O O . LEU 5 5 ? A -41.55236 -5.64511 -2.45112 1 1 A LEU 74.122 1 +ATOM 38 C CB . LEU 5 5 ? A -42.45132 -7.87134 -0.70148 1 1 A LEU 74.122 1 +ATOM 39 C CG . LEU 5 5 ? A -43.32913 -8.55273 -1.75564 1 1 A LEU 74.122 1 +ATOM 40 C CD1 . LEU 5 5 ? A -42.76603 -9.91558 -2.11681 1 1 A LEU 74.122 1 +ATOM 41 C CD2 . LEU 5 5 ? A -44.75801 -8.67463 -1.25392 1 1 A LEU 74.122 1 +ATOM 42 N N . GLY 6 6 ? A -40.40352 -7.29890 -3.42230 1 1 A GLY 73.903 1 +ATOM 43 C CA . GLY 6 6 ? A -40.29570 -6.60690 -4.69444 1 1 A GLY 73.903 1 +ATOM 44 C C . GLY 6 6 ? A -41.19013 -7.21620 -5.75046 1 1 A GLY 73.903 1 +ATOM 45 O O . GLY 6 6 ? A -41.54367 -8.39320 -5.69166 1 1 A GLY 73.903 1 +ATOM 46 N N . VAL 7 7 ? A -41.54948 -6.40194 -6.70286 1 1 A VAL 71.625 1 +ATOM 47 C CA . VAL 7 7 ? A -42.36951 -6.84276 -7.81944 1 1 A VAL 71.625 1 +ATOM 48 C C . VAL 7 7 ? A -41.66928 -6.48000 -9.11637 1 1 A VAL 71.625 1 +ATOM 49 O O . VAL 7 7 ? A -41.00519 -5.45158 -9.21172 1 1 A VAL 71.625 1 +ATOM 50 C CB . VAL 7 7 ? A -43.77872 -6.21832 -7.78132 1 1 A VAL 71.625 1 +ATOM 51 C CG1 . VAL 7 7 ? A -44.53746 -6.71194 -6.58075 1 1 A VAL 71.625 1 +ATOM 52 C CG2 . VAL 7 7 ? A -43.68762 -4.70630 -7.77307 1 1 A VAL 71.625 1 +ATOM 53 N N . VAL 8 8 ? A -41.81916 -7.32638 -10.10146 1 1 A VAL 68.052 1 +ATOM 54 C CA . VAL 8 8 ? A -41.20567 -7.12151 -11.40137 1 1 A VAL 68.052 1 +ATOM 55 C C . VAL 8 8 ? A -42.28459 -6.69699 -12.38635 1 1 A VAL 68.052 1 +ATOM 56 O O . VAL 8 8 ? A -43.24289 -7.43445 -12.62304 1 1 A VAL 68.052 1 +ATOM 57 C CB . VAL 8 8 ? A -40.49616 -8.39251 -11.89819 1 1 A VAL 68.052 1 +ATOM 58 C CG1 . VAL 8 8 ? A -39.90326 -8.16106 -13.28096 1 1 A VAL 68.052 1 +ATOM 59 C CG2 . VAL 8 8 ? A -39.41659 -8.80409 -10.91417 1 1 A VAL 68.052 1 +ATOM 60 N N . HIS 9 9 ? A -42.12976 -5.52474 -12.92727 1 1 A HIS 67.245 1 +ATOM 61 C CA . HIS 9 9 ? A -43.01936 -5.00211 -13.94865 1 1 A HIS 67.245 1 +ATOM 62 C C . HIS 9 9 ? A -42.19566 -4.72274 -15.19933 1 1 A HIS 67.245 1 +ATOM 63 O O . HIS 9 9 ? A -41.30548 -3.87624 -15.18141 1 1 A HIS 67.245 1 +ATOM 64 C CB . HIS 9 9 ? A -43.72031 -3.73165 -13.46298 1 1 A HIS 67.245 1 +ATOM 65 C CG . HIS 9 9 ? A -44.74334 -3.22083 -14.42091 1 1 A HIS 67.245 1 +ATOM 66 N ND1 . HIS 9 9 ? A -44.44297 -2.29565 -15.39274 1 1 A HIS 67.245 1 +ATOM 67 C CD2 . HIS 9 9 ? A -46.05389 -3.50873 -14.55832 1 1 A HIS 67.245 1 +ATOM 68 C CE1 . HIS 9 9 ? A -45.53695 -2.03953 -16.08735 1 1 A HIS 67.245 1 +ATOM 69 N NE2 . HIS 9 9 ? A -46.52079 -2.76286 -15.60350 1 1 A HIS 67.245 1 +ATOM 70 N N . ASN 10 10 ? A -42.51378 -5.42664 -16.25706 1 1 A ASN 65.666 1 +ATOM 71 C CA . ASN 10 10 ? A -41.69657 -5.40813 -17.46047 1 1 A ASN 65.666 1 +ATOM 72 C C . ASN 10 10 ? A -40.30365 -5.89806 -17.09473 1 1 A ASN 65.666 1 +ATOM 73 O O . ASN 10 10 ? A -40.14558 -7.03407 -16.64723 1 1 A ASN 65.666 1 +ATOM 74 C CB . ASN 10 10 ? A -41.67912 -4.00992 -18.08578 1 1 A ASN 65.666 1 +ATOM 75 C CG . ASN 10 10 ? A -43.04126 -3.61419 -18.61330 1 1 A ASN 65.666 1 +ATOM 76 O OD1 . ASN 10 10 ? A -43.81617 -4.45072 -19.06511 1 1 A ASN 65.666 1 +ATOM 77 N ND2 . ASN 10 10 ? A -43.33479 -2.32083 -18.56805 1 1 A ASN 65.666 1 +ATOM 78 N N . ASN 11 11 ? A -39.30868 -5.05675 -17.25014 1 1 A ASN 62.118 1 +ATOM 79 C CA . ASN 11 11 ? A -37.95446 -5.38521 -16.83872 1 1 A ASN 62.118 1 +ATOM 80 C C . ASN 11 11 ? A -37.47825 -4.51447 -15.68728 1 1 A ASN 62.118 1 +ATOM 81 O O . ASN 11 11 ? A -36.27393 -4.41110 -15.44588 1 1 A ASN 62.118 1 +ATOM 82 C CB . ASN 11 11 ? A -36.99745 -5.25587 -18.02460 1 1 A ASN 62.118 1 +ATOM 83 C CG . ASN 11 11 ? A -37.26231 -6.29435 -19.09108 1 1 A ASN 62.118 1 +ATOM 84 O OD1 . ASN 11 11 ? A -37.71190 -7.40005 -18.79493 1 1 A ASN 62.118 1 +ATOM 85 N ND2 . ASN 11 11 ? A -36.98256 -5.95232 -20.33971 1 1 A ASN 62.118 1 +ATOM 86 N N . THR 12 12 ? A -38.39307 -3.91215 -14.95910 1 1 A THR 67.371 1 +ATOM 87 C CA . THR 12 12 ? A -38.07137 -3.01253 -13.86082 1 1 A THR 67.371 1 +ATOM 88 C C . THR 12 12 ? A -38.50193 -3.64317 -12.54814 1 1 A THR 67.371 1 +ATOM 89 O O . THR 12 12 ? A -39.62139 -4.13546 -12.42786 1 1 A THR 67.371 1 +ATOM 90 C CB . THR 12 12 ? A -38.76174 -1.65911 -14.03536 1 1 A THR 67.371 1 +ATOM 91 O OG1 . THR 12 12 ? A -38.39304 -1.09754 -15.29822 1 1 A THR 67.371 1 +ATOM 92 C CG2 . THR 12 12 ? A -38.34809 -0.71081 -12.92380 1 1 A THR 67.371 1 +ATOM 93 N N . LEU 13 13 ? A -37.61324 -3.61856 -11.58610 1 1 A LEU 67.862 1 +ATOM 94 C CA . LEU 13 13 ? A -37.88462 -4.15544 -10.26118 1 1 A LEU 67.862 1 +ATOM 95 C C . LEU 13 13 ? A -38.10480 -3.01126 -9.28583 1 1 A LEU 67.862 1 +ATOM 96 O O . LEU 13 13 ? A -37.26865 -2.12183 -9.16512 1 1 A LEU 67.862 1 +ATOM 97 C CB . LEU 13 13 ? A -36.72849 -5.03579 -9.78788 1 1 A LEU 67.862 1 +ATOM 98 C CG . LEU 13 13 ? A -36.85538 -5.61058 -8.37736 1 1 A LEU 67.862 1 +ATOM 99 C CD1 . LEU 13 13 ? A -38.05648 -6.53848 -8.28998 1 1 A LEU 67.862 1 +ATOM 100 C CD2 . LEU 13 13 ? A -35.58319 -6.34362 -7.99388 1 1 A LEU 67.862 1 +ATOM 101 N N . GLN 14 14 ? A -39.22824 -3.04823 -8.59705 1 1 A GLN 70.095 1 +ATOM 102 C CA . GLN 14 14 ? A -39.57095 -2.01790 -7.62831 1 1 A GLN 70.095 1 +ATOM 103 C C . GLN 14 14 ? A -40.08131 -2.65707 -6.34857 1 1 A GLN 70.095 1 +ATOM 104 O O . GLN 14 14 ? A -40.73043 -3.69804 -6.37781 1 1 A GLN 70.095 1 +ATOM 105 C CB . GLN 14 14 ? A -40.62537 -1.05983 -8.18313 1 1 A GLN 70.095 1 +ATOM 106 C CG . GLN 14 14 ? A -40.16280 -0.25418 -9.38192 1 1 A GLN 70.095 1 +ATOM 107 C CD . GLN 14 14 ? A -41.23074 0.68578 -9.89461 1 1 A GLN 70.095 1 +ATOM 108 O OE1 . GLN 14 14 ? A -42.37457 0.64732 -9.45542 1 1 A GLN 70.095 1 +ATOM 109 N NE2 . GLN 14 14 ? A -40.86106 1.54217 -10.82966 1 1 A GLN 70.095 1 +ATOM 110 N N . VAL 15 15 ? A -39.77699 -2.01902 -5.23322 1 1 A VAL 67.289 1 +ATOM 111 C CA . VAL 15 15 ? A -40.24751 -2.50586 -3.94839 1 1 A VAL 67.289 1 +ATOM 112 C C . VAL 15 15 ? A -41.75129 -2.28114 -3.85016 1 1 A VAL 67.289 1 +ATOM 113 O O . VAL 15 15 ? A -42.25587 -1.20546 -4.17194 1 1 A VAL 67.289 1 +ATOM 114 C CB . VAL 15 15 ? A -39.52273 -1.80305 -2.79173 1 1 A VAL 67.289 1 +ATOM 115 C CG1 . VAL 15 15 ? A -40.05075 -2.29274 -1.45750 1 1 A VAL 67.289 1 +ATOM 116 C CG2 . VAL 15 15 ? A -38.02668 -2.05345 -2.89844 1 1 A VAL 67.289 1 +ATOM 117 N N . SER 16 16 ? A -42.45651 -3.29840 -3.39874 1 1 A SER 64.819 1 +ATOM 118 C CA . SER 16 16 ? A -43.90860 -3.22979 -3.33015 1 1 A SER 64.819 1 +ATOM 119 C C . SER 16 16 ? A -44.34954 -2.24173 -2.25688 1 1 A SER 64.819 1 +ATOM 120 O O . SER 16 16 ? A -43.90584 -2.31446 -1.11390 1 1 A SER 64.819 1 +ATOM 121 C CB . SER 16 16 ? A -44.49659 -4.60547 -3.03513 1 1 A SER 64.819 1 +ATOM 122 O OG . SER 16 16 ? A -45.89996 -4.53428 -2.87838 1 1 A SER 64.819 1 +ATOM 123 N N . ASP 17 17 ? A -45.20815 -1.35925 -2.64453 1 1 A ASP 64.413 1 +ATOM 124 C CA . ASP 17 17 ? A -45.84035 -0.40808 -1.74076 1 1 A ASP 64.413 1 +ATOM 125 C C . ASP 17 17 ? A -47.34173 -0.63098 -1.81268 1 1 A ASP 64.413 1 +ATOM 126 O O . ASP 17 17 ? A -47.94599 -0.44114 -2.86347 1 1 A ASP 64.413 1 +ATOM 127 C CB . ASP 17 17 ? A -45.47498 1.02271 -2.12794 1 1 A ASP 64.413 1 +ATOM 128 C CG . ASP 17 17 ? A -46.00133 2.03863 -1.12721 1 1 A ASP 64.413 1 +ATOM 129 O OD1 . ASP 17 17 ? A -46.70668 1.63731 -0.17844 1 1 A ASP 64.413 1 +ATOM 130 O OD2 . ASP 17 17 ? A -45.70048 3.23437 -1.29576 1 1 A ASP 64.413 1 +ATOM 131 N N . ILE 18 18 ? A -47.91853 -1.02353 -0.69174 1 1 A ILE 60.106 1 +ATOM 132 C CA . ILE 18 18 ? A -49.32813 -1.38758 -0.69173 1 1 A ILE 60.106 1 +ATOM 133 C C . ILE 18 18 ? A -50.19160 -0.23200 -1.18653 1 1 A ILE 60.106 1 +ATOM 134 O O . ILE 18 18 ? A -51.13377 -0.43259 -1.95610 1 1 A ILE 60.106 1 +ATOM 135 C CB . ILE 18 18 ? A -49.76548 -1.84236 0.71252 1 1 A ILE 60.106 1 +ATOM 136 C CG1 . ILE 18 18 ? A -48.99687 -3.09977 1.11828 1 1 A ILE 60.106 1 +ATOM 137 C CG2 . ILE 18 18 ? A -51.25552 -2.10500 0.73740 1 1 A ILE 60.106 1 +ATOM 138 C CD1 . ILE 18 18 ? A -49.29542 -3.56769 2.52494 1 1 A ILE 60.106 1 +ATOM 139 N N . ASP 19 19 ? A -49.86718 0.96550 -0.75347 1 1 A ASP 67.621 1 +ATOM 140 C CA . ASP 19 19 ? A -50.65163 2.11796 -1.17327 1 1 A ASP 67.621 1 +ATOM 141 C C . ASP 19 19 ? A -50.51856 2.39365 -2.66360 1 1 A ASP 67.621 1 +ATOM 142 O O . ASP 19 19 ? A -51.44782 2.91388 -3.28352 1 1 A ASP 67.621 1 +ATOM 143 C CB . ASP 19 19 ? A -50.23373 3.35818 -0.38204 1 1 A ASP 67.621 1 +ATOM 144 C CG . ASP 19 19 ? A -50.56955 3.23347 1.09153 1 1 A ASP 67.621 1 +ATOM 145 O OD1 . ASP 19 19 ? A -51.47022 2.44338 1.43419 1 1 A ASP 67.621 1 +ATOM 146 O OD2 . ASP 19 19 ? A -49.93151 3.94080 1.89619 1 1 A ASP 67.621 1 +ATOM 147 N N . LYS 20 20 ? A -49.38844 2.07333 -3.22008 1 1 A LYS 65.698 1 +ATOM 148 C CA . LYS 20 20 ? A -49.14110 2.32307 -4.63368 1 1 A LYS 65.698 1 +ATOM 149 C C . LYS 20 20 ? A -49.34805 1.09021 -5.50186 1 1 A LYS 65.698 1 +ATOM 150 O O . LYS 20 20 ? A -49.21421 1.17480 -6.72428 1 1 A LYS 65.698 1 +ATOM 151 C CB . LYS 20 20 ? A -47.71674 2.85225 -4.83004 1 1 A LYS 65.698 1 +ATOM 152 C CG . LYS 20 20 ? A -47.45379 4.17186 -4.13938 1 1 A LYS 65.698 1 +ATOM 153 C CD . LYS 20 20 ? A -46.04046 4.64896 -4.38577 1 1 A LYS 65.698 1 +ATOM 154 C CE . LYS 20 20 ? A -45.76290 5.97584 -3.69969 1 1 A LYS 65.698 1 +ATOM 155 N NZ . LYS 20 20 ? A -44.36439 6.42776 -3.90937 1 1 A LYS 65.698 1 +ATOM 156 N N . LEU 21 21 ? A -49.68618 -0.02234 -4.90138 1 1 A LEU 62.846 1 +ATOM 157 C CA . LEU 21 21 ? A -49.86485 -1.25317 -5.65717 1 1 A LEU 62.846 1 +ATOM 158 C C . LEU 21 21 ? A -51.16475 -1.19787 -6.44913 1 1 A LEU 62.846 1 +ATOM 159 O O . LEU 21 21 ? A -52.23006 -0.93581 -5.89706 1 1 A LEU 62.846 1 +ATOM 160 C CB . LEU 21 21 ? A -49.86573 -2.45623 -4.71722 1 1 A LEU 62.846 1 +ATOM 161 C CG . LEU 21 21 ? A -49.93903 -3.82437 -5.37085 1 1 A LEU 62.846 1 +ATOM 162 C CD1 . LEU 21 21 ? A -48.70594 -4.07027 -6.22564 1 1 A LEU 62.846 1 +ATOM 163 C CD2 . LEU 21 21 ? A -50.06754 -4.90516 -4.30827 1 1 A LEU 62.846 1 +ATOM 164 N N . VAL 22 22 ? A -51.06224 -1.45078 -7.71720 1 1 A VAL 62.531 1 +ATOM 165 C CA . VAL 22 22 ? A -52.22318 -1.44558 -8.58445 1 1 A VAL 62.531 1 +ATOM 166 C C . VAL 22 22 ? A -52.78375 -2.85105 -8.70061 1 1 A VAL 62.531 1 +ATOM 167 O O . VAL 22 22 ? A -52.07182 -3.83736 -8.53277 1 1 A VAL 62.531 1 +ATOM 168 C CB . VAL 22 22 ? A -51.88851 -0.87915 -9.97422 1 1 A VAL 62.531 1 +ATOM 169 C CG1 . VAL 22 22 ? A -51.44300 0.56029 -9.86931 1 1 A VAL 62.531 1 +ATOM 170 C CG2 . VAL 22 22 ? A -50.82465 -1.72477 -10.64319 1 1 A VAL 62.531 1 +ATOM 171 N N . CYS 23 23 ? A -54.06318 -2.91790 -8.98759 1 1 A CYS 67.520 1 +ATOM 172 C CA . CYS 23 23 ? A -54.72527 -4.20887 -9.11022 1 1 A CYS 67.520 1 +ATOM 173 C C . CYS 23 23 ? A -54.30585 -4.97419 -10.35844 1 1 A CYS 67.520 1 +ATOM 174 O O . CYS 23 23 ? A -54.61476 -6.16507 -10.47867 1 1 A CYS 67.520 1 +ATOM 175 C CB . CYS 23 23 ? A -56.23887 -4.01375 -9.10480 1 1 A CYS 67.520 1 +ATOM 176 S SG . CYS 23 23 ? A -56.88442 -3.36481 -7.55407 1 1 A CYS 67.520 1 +ATOM 177 N N . ARG 24 24 ? A -53.62486 -4.30840 -11.26174 1 1 A ARG 68.703 1 +ATOM 178 C CA . ARG 24 24 ? A -53.17220 -4.97766 -12.47178 1 1 A ARG 68.703 1 +ATOM 179 C C . ARG 24 24 ? A -52.11366 -6.02765 -12.17275 1 1 A ARG 68.703 1 +ATOM 180 O O . ARG 24 24 ? A -51.97114 -6.98972 -12.93777 1 1 A ARG 68.703 1 +ATOM 181 C CB . ARG 24 24 ? A -52.62758 -3.95765 -13.46721 1 1 A ARG 68.703 1 +ATOM 182 C CG . ARG 24 24 ? A -53.66014 -2.94821 -13.93244 1 1 A ARG 68.703 1 +ATOM 183 C CD . ARG 24 24 ? A -53.04481 -1.90319 -14.83338 1 1 A ARG 68.703 1 +ATOM 184 N NE . ARG 24 24 ? A -52.39559 -2.50388 -15.99435 1 1 A ARG 68.703 1 +ATOM 185 C CZ . ARG 24 24 ? A -51.70605 -1.83025 -16.91216 1 1 A ARG 68.703 1 +ATOM 186 N NH1 . ARG 24 24 ? A -51.57885 -0.51880 -16.80118 1 1 A ARG 68.703 1 +ATOM 187 N NH2 . ARG 24 24 ? A -51.16586 -2.47087 -17.93350 1 1 A ARG 68.703 1 +ATOM 188 N N . ASP 25 25 ? A -51.38887 -5.86000 -11.09187 1 1 A ASP 67.582 1 +ATOM 189 C CA . ASP 25 25 ? A -50.39920 -6.85537 -10.71486 1 1 A ASP 67.582 1 +ATOM 190 C C . ASP 25 25 ? A -51.10270 -8.15421 -10.34626 1 1 A ASP 67.582 1 +ATOM 191 O O . ASP 25 25 ? A -52.06784 -8.16033 -9.59012 1 1 A ASP 67.582 1 +ATOM 192 C CB . ASP 25 25 ? A -49.55936 -6.35199 -9.54228 1 1 A ASP 67.582 1 +ATOM 193 C CG . ASP 25 25 ? A -48.73325 -5.14105 -9.91452 1 1 A ASP 67.582 1 +ATOM 194 O OD1 . ASP 25 25 ? A -48.36788 -5.00078 -11.09839 1 1 A ASP 67.582 1 +ATOM 195 O OD2 . ASP 25 25 ? A -48.44325 -4.33339 -9.00460 1 1 A ASP 67.582 1 +ATOM 196 N N . LYS 26 26 ? A -50.61164 -9.23139 -10.88041 1 1 A LYS 71.105 1 +ATOM 197 C CA . LYS 26 26 ? A -51.23436 -10.52793 -10.68332 1 1 A LYS 71.105 1 +ATOM 198 C C . LYS 26 26 ? A -50.23835 -11.51966 -10.10850 1 1 A LYS 71.105 1 +ATOM 199 O O . LYS 26 26 ? A -49.04634 -11.47247 -10.40664 1 1 A LYS 71.105 1 +ATOM 200 C CB . LYS 26 26 ? A -51.79893 -11.07142 -12.00188 1 1 A LYS 71.105 1 +ATOM 201 C CG . LYS 26 26 ? A -52.91996 -10.23645 -12.58069 1 1 A LYS 71.105 1 +ATOM 202 C CD . LYS 26 26 ? A -53.48418 -10.87613 -13.83195 1 1 A LYS 71.105 1 +ATOM 203 C CE . LYS 26 26 ? A -54.64035 -10.07256 -14.39862 1 1 A LYS 71.105 1 +ATOM 204 N NZ . LYS 26 26 ? A -55.21233 -10.70710 -15.61673 1 1 A LYS 71.105 1 +ATOM 205 N N . LEU 27 27 ? A -50.75026 -12.38429 -9.28632 1 1 A LEU 72.105 1 +ATOM 206 C CA . LEU 27 27 ? A -49.99615 -13.48119 -8.70778 1 1 A LEU 72.105 1 +ATOM 207 C C . LEU 27 27 ? A -50.83742 -14.73115 -8.88192 1 1 A LEU 72.105 1 +ATOM 208 O O . LEU 27 27 ? A -51.69677 -15.02946 -8.04712 1 1 A LEU 72.105 1 +ATOM 209 C CB . LEU 27 27 ? A -49.68826 -13.20432 -7.23237 1 1 A LEU 72.105 1 +ATOM 210 C CG . LEU 27 27 ? A -48.52474 -13.96019 -6.58850 1 1 A LEU 72.105 1 +ATOM 211 C CD1 . LEU 27 27 ? A -48.15395 -13.32247 -5.27090 1 1 A LEU 72.105 1 +ATOM 212 C CD2 . LEU 27 27 ? A -48.84771 -15.42906 -6.41513 1 1 A LEU 72.105 1 +ATOM 213 N N . SER 28 28 ? A -50.62709 -15.44632 -9.95317 1 1 A SER 73.405 1 +ATOM 214 C CA . SER 28 28 ? A -51.45908 -16.58127 -10.31552 1 1 A SER 73.405 1 +ATOM 215 C C . SER 28 28 ? A -50.94907 -17.89969 -9.74355 1 1 A SER 73.405 1 +ATOM 216 O O . SER 28 28 ? A -51.70142 -18.87395 -9.71266 1 1 A SER 73.405 1 +ATOM 217 C CB . SER 28 28 ? A -51.57008 -16.69267 -11.83688 1 1 A SER 73.405 1 +ATOM 218 O OG . SER 28 28 ? A -50.30207 -16.85502 -12.43014 1 1 A SER 73.405 1 +ATOM 219 N N . SER 29 29 ? A -49.70541 -17.91776 -9.28660 1 1 A SER 74.620 1 +ATOM 220 C CA . SER 29 29 ? A -49.13515 -19.15566 -8.78432 1 1 A SER 74.620 1 +ATOM 221 C C . SER 29 29 ? A -48.03265 -18.85485 -7.77743 1 1 A SER 74.620 1 +ATOM 222 O O . SER 29 29 ? A -47.37843 -17.81676 -7.85310 1 1 A SER 74.620 1 +ATOM 223 C CB . SER 29 29 ? A -48.57668 -20.00400 -9.92847 1 1 A SER 74.620 1 +ATOM 224 O OG . SER 29 29 ? A -47.91926 -21.15964 -9.43687 1 1 A SER 74.620 1 +ATOM 225 N N . THR 30 30 ? A -47.84893 -19.76905 -6.84608 1 1 A THR 76.759 1 +ATOM 226 C CA . THR 30 30 ? A -46.76971 -19.62502 -5.88215 1 1 A THR 76.759 1 +ATOM 227 C C . THR 30 30 ? A -45.40292 -19.72889 -6.53703 1 1 A THR 76.759 1 +ATOM 228 O O . THR 30 30 ? A -44.40291 -19.32267 -5.94325 1 1 A THR 76.759 1 +ATOM 229 C CB . THR 30 30 ? A -46.88750 -20.67841 -4.77900 1 1 A THR 76.759 1 +ATOM 230 O OG1 . THR 30 30 ? A -46.84569 -21.98171 -5.34819 1 1 A THR 76.759 1 +ATOM 231 C CG2 . THR 30 30 ? A -48.18617 -20.49799 -4.00639 1 1 A THR 76.759 1 +ATOM 232 N N . SER 31 31 ? A -45.33726 -20.25416 -7.73182 1 1 A SER 74.607 1 +ATOM 233 C CA . SER 31 31 ? A -44.07455 -20.33487 -8.44792 1 1 A SER 74.607 1 +ATOM 234 C C . SER 31 31 ? A -43.53640 -18.96169 -8.83480 1 1 A SER 74.607 1 +ATOM 235 O O . SER 31 31 ? A -42.36012 -18.84576 -9.19128 1 1 A SER 74.607 1 +ATOM 236 C CB . SER 31 31 ? A -44.23488 -21.19099 -9.70439 1 1 A SER 74.607 1 +ATOM 237 O OG . SER 31 31 ? A -45.16342 -20.61326 -10.59572 1 1 A SER 74.607 1 +ATOM 238 N N . GLN 32 32 ? A -44.39360 -17.95728 -8.76969 1 1 A GLN 76.357 1 +ATOM 239 C CA . GLN 32 32 ? A -43.94461 -16.60387 -9.05535 1 1 A GLN 76.357 1 +ATOM 240 C C . GLN 32 32 ? A -43.20469 -15.96956 -7.88555 1 1 A GLN 76.357 1 +ATOM 241 O O . GLN 32 32 ? A -42.54976 -14.93750 -8.06139 1 1 A GLN 76.357 1 +ATOM 242 C CB . GLN 32 32 ? A -45.13668 -15.72774 -9.43515 1 1 A GLN 76.357 1 +ATOM 243 C CG . GLN 32 32 ? A -45.90120 -16.20240 -10.65182 1 1 A GLN 76.357 1 +ATOM 244 C CD . GLN 32 32 ? A -47.04843 -15.28101 -10.99218 1 1 A GLN 76.357 1 +ATOM 245 O OE1 . GLN 32 32 ? A -46.85105 -14.15011 -11.41920 1 1 A GLN 76.357 1 +ATOM 246 N NE2 . GLN 32 32 ? A -48.26468 -15.75514 -10.78663 1 1 A GLN 76.357 1 +ATOM 247 N N . LEU 33 33 ? A -43.29689 -16.54946 -6.71016 1 1 A LEU 81.685 1 +ATOM 248 C CA . LEU 33 33 ? A -42.61689 -16.03432 -5.53341 1 1 A LEU 81.685 1 +ATOM 249 C C . LEU 33 33 ? A -41.19987 -16.59151 -5.47590 1 1 A LEU 81.685 1 +ATOM 250 O O . LEU 33 33 ? A -40.99859 -17.80041 -5.55153 1 1 A LEU 81.685 1 +ATOM 251 C CB . LEU 33 33 ? A -43.37920 -16.40824 -4.26815 1 1 A LEU 81.685 1 +ATOM 252 C CG . LEU 33 33 ? A -44.81841 -15.89834 -4.17620 1 1 A LEU 81.685 1 +ATOM 253 C CD1 . LEU 33 33 ? A -45.48518 -16.43042 -2.91719 1 1 A LEU 81.685 1 +ATOM 254 C CD2 . LEU 33 33 ? A -44.83383 -14.38294 -4.20962 1 1 A LEU 81.685 1 +ATOM 255 N N . LYS 34 34 ? A -40.23792 -15.69857 -5.34192 1 1 A LYS 79.986 1 +ATOM 256 C CA . LYS 34 34 ? A -38.83694 -16.08167 -5.29253 1 1 A LYS 79.986 1 +ATOM 257 C C . LYS 34 34 ? A -38.15574 -15.38171 -4.13187 1 1 A LYS 79.986 1 +ATOM 258 O O . LYS 34 34 ? A -38.37448 -14.19291 -3.90042 1 1 A LYS 79.986 1 +ATOM 259 C CB . LYS 34 34 ? A -38.12155 -15.72048 -6.59857 1 1 A LYS 79.986 1 +ATOM 260 C CG . LYS 34 34 ? A -38.64049 -16.45662 -7.82038 1 1 A LYS 79.986 1 +ATOM 261 C CD . LYS 34 34 ? A -38.33555 -17.94921 -7.74678 1 1 A LYS 79.986 1 +ATOM 262 C CE . LYS 34 34 ? A -38.79816 -18.66782 -9.00788 1 1 A LYS 79.986 1 +ATOM 263 N NZ . LYS 34 34 ? A -38.50755 -20.12322 -8.96183 1 1 A LYS 79.986 1 +ATOM 264 N N . SER 35 35 ? A -37.35194 -16.11715 -3.41207 1 1 A SER 85.865 1 +ATOM 265 C CA . SER 35 35 ? A -36.50945 -15.55982 -2.36837 1 1 A SER 85.865 1 +ATOM 266 C C . SER 35 35 ? A -35.10444 -15.37395 -2.92782 1 1 A SER 85.865 1 +ATOM 267 O O . SER 35 35 ? A -34.51788 -16.30557 -3.47972 1 1 A SER 85.865 1 +ATOM 268 C CB . SER 35 35 ? A -36.48848 -16.47233 -1.14000 1 1 A SER 85.865 1 +ATOM 269 O OG . SER 35 35 ? A -36.06995 -17.78174 -1.47826 1 1 A SER 85.865 1 +ATOM 270 N N . VAL 36 36 ? A -34.57914 -14.18852 -2.78573 1 1 A VAL 82.267 1 +ATOM 271 C CA . VAL 36 36 ? A -33.32557 -13.81377 -3.41439 1 1 A VAL 82.267 1 +ATOM 272 C C . VAL 36 36 ? A -32.34242 -13.34914 -2.35342 1 1 A VAL 82.267 1 +ATOM 273 O O . VAL 36 36 ? A -32.67137 -12.51341 -1.51282 1 1 A VAL 82.267 1 +ATOM 274 C CB . VAL 36 36 ? A -33.53741 -12.70321 -4.46120 1 1 A VAL 82.267 1 +ATOM 275 C CG1 . VAL 36 36 ? A -32.21479 -12.32052 -5.09838 1 1 A VAL 82.267 1 +ATOM 276 C CG2 . VAL 36 36 ? A -34.53054 -13.16560 -5.51888 1 1 A VAL 82.267 1 +ATOM 277 N N . GLY 37 37 ? A -31.14382 -13.88987 -2.39445 1 1 A GLY 88.341 1 +ATOM 278 C CA . GLY 37 37 ? A -30.07448 -13.46084 -1.51808 1 1 A GLY 88.341 1 +ATOM 279 C C . GLY 37 37 ? A -29.23458 -12.38309 -2.17659 1 1 A GLY 88.341 1 +ATOM 280 O O . GLY 37 37 ? A -28.71414 -12.57586 -3.27605 1 1 A GLY 88.341 1 +ATOM 281 N N . LEU 38 38 ? A -29.11624 -11.24788 -1.50448 1 1 A LEU 84.602 1 +ATOM 282 C CA . LEU 38 38 ? A -28.38158 -10.10866 -2.02060 1 1 A LEU 84.602 1 +ATOM 283 C C . LEU 38 38 ? A -27.20548 -9.78905 -1.10942 1 1 A LEU 84.602 1 +ATOM 284 O O . LEU 38 38 ? A -27.32906 -9.82270 0.11086 1 1 A LEU 84.602 1 +ATOM 285 C CB . LEU 38 38 ? A -29.29191 -8.88847 -2.14915 1 1 A LEU 84.602 1 +ATOM 286 C CG . LEU 38 38 ? A -30.52773 -9.07090 -3.03006 1 1 A LEU 84.602 1 +ATOM 287 C CD1 . LEU 38 38 ? A -31.36495 -7.80513 -3.04213 1 1 A LEU 84.602 1 +ATOM 288 C CD2 . LEU 38 38 ? A -30.12072 -9.45389 -4.44056 1 1 A LEU 84.602 1 +ATOM 289 N N . ASN 39 39 ? A -26.08950 -9.46354 -1.71226 1 1 A ASN 86.990 1 +ATOM 290 C CA . ASN 39 39 ? A -24.87357 -9.19724 -0.96284 1 1 A ASN 86.990 1 +ATOM 291 C C . ASN 39 39 ? A -24.89506 -7.79422 -0.36915 1 1 A ASN 86.990 1 +ATOM 292 O O . ASN 39 39 ? A -25.53413 -6.88612 -0.89458 1 1 A ASN 86.990 1 +ATOM 293 C CB . ASN 39 39 ? A -23.64756 -9.36740 -1.86197 1 1 A ASN 86.990 1 +ATOM 294 C CG . ASN 39 39 ? A -23.55268 -10.76306 -2.43340 1 1 A ASN 86.990 1 +ATOM 295 O OD1 . ASN 39 39 ? A -24.09400 -11.71267 -1.87093 1 1 A ASN 86.990 1 +ATOM 296 N ND2 . ASN 39 39 ? A -22.86418 -10.89899 -3.55022 1 1 A ASN 86.990 1 +ATOM 297 N N . LEU 40 40 ? A -24.17106 -7.62376 0.72102 1 1 A LEU 87.914 1 +ATOM 298 C CA . LEU 40 40 ? A -24.05503 -6.32326 1.36274 1 1 A LEU 87.914 1 +ATOM 299 C C . LEU 40 40 ? A -23.07665 -5.40028 0.65023 1 1 A LEU 87.914 1 +ATOM 300 O O . LEU 40 40 ? A -23.00674 -4.21777 0.98009 1 1 A LEU 87.914 1 +ATOM 301 C CB . LEU 40 40 ? A -23.62652 -6.48644 2.82166 1 1 A LEU 87.914 1 +ATOM 302 C CG . LEU 40 40 ? A -24.58508 -7.23918 3.73847 1 1 A LEU 87.914 1 +ATOM 303 C CD1 . LEU 40 40 ? A -24.01300 -7.30178 5.15119 1 1 A LEU 87.914 1 +ATOM 304 C CD2 . LEU 40 40 ? A -25.94212 -6.57032 3.74449 1 1 A LEU 87.914 1 +ATOM 305 N N . GLU 41 41 ? A -22.34296 -5.91691 -0.29501 1 1 A GLU 80.071 1 +ATOM 306 C CA . GLU 41 41 ? A -21.35820 -5.09575 -0.99315 1 1 A GLU 80.071 1 +ATOM 307 C C . GLU 41 41 ? A -22.00628 -3.90743 -1.68705 1 1 A GLU 80.071 1 +ATOM 308 O O . GLU 41 41 ? A -21.43986 -2.81022 -1.71824 1 1 A GLU 80.071 1 +ATOM 309 C CB . GLU 41 41 ? A -20.59318 -5.94881 -2.00970 1 1 A GLU 80.071 1 +ATOM 310 C CG . GLU 41 41 ? A -19.81057 -7.09289 -1.39342 1 1 A GLU 80.071 1 +ATOM 311 C CD . GLU 41 41 ? A -19.18400 -7.99265 -2.44337 1 1 A GLU 80.071 1 +ATOM 312 O OE1 . GLU 41 41 ? A -19.65622 -7.97360 -3.59751 1 1 A GLU 80.071 1 +ATOM 313 O OE2 . GLU 41 41 ? A -18.22968 -8.71359 -2.11351 1 1 A GLU 80.071 1 +ATOM 314 N N . GLY 42 42 ? A -23.18415 -4.11798 -2.23577 1 1 A GLY 73.092 1 +ATOM 315 C CA . GLY 42 42 ? A -23.86073 -3.03265 -2.91262 1 1 A GLY 73.092 1 +ATOM 316 C C . GLY 42 42 ? A -24.31119 -1.91095 -2.00285 1 1 A GLY 73.092 1 +ATOM 317 O O . GLY 42 42 ? A -24.65971 -0.83531 -2.48736 1 1 A GLY 73.092 1 +ATOM 318 N N . ASN 43 43 ? A -24.31097 -2.13053 -0.70283 1 1 A ASN 74.736 1 +ATOM 319 C CA . ASN 43 43 ? A -24.71464 -1.11770 0.25836 1 1 A ASN 74.736 1 +ATOM 320 C C . ASN 43 43 ? A -23.53946 -0.32526 0.81548 1 1 A ASN 74.736 1 +ATOM 321 O O . ASN 43 43 ? A -23.72666 0.47215 1.74098 1 1 A ASN 74.736 1 +ATOM 322 C CB . ASN 43 43 ? A -25.48810 -1.76152 1.40947 1 1 A ASN 74.736 1 +ATOM 323 C CG . ASN 43 43 ? A -26.75611 -2.43975 0.93927 1 1 A ASN 74.736 1 +ATOM 324 O OD1 . ASN 43 43 ? A -27.36145 -2.02622 -0.04502 1 1 A ASN 74.736 1 +ATOM 325 N ND2 . ASN 43 43 ? A -27.16292 -3.48659 1.64866 1 1 A ASN 74.736 1 +ATOM 326 N N . GLY 44 44 ? A -22.35691 -0.53217 0.28336 1 1 A GLY 76.404 1 +ATOM 327 C CA . GLY 44 44 ? A -21.19622 0.20661 0.72280 1 1 A GLY 76.404 1 +ATOM 328 C C . GLY 44 44 ? A -20.49303 -0.35872 1.93349 1 1 A GLY 76.404 1 +ATOM 329 O O . GLY 44 44 ? A -19.64328 0.31651 2.51465 1 1 A GLY 76.404 1 +ATOM 330 N N . VAL 45 45 ? A -20.82181 -1.56483 2.31338 1 1 A VAL 76.623 1 +ATOM 331 C CA . VAL 45 45 ? A -20.18260 -2.18556 3.46153 1 1 A VAL 76.623 1 +ATOM 332 C C . VAL 45 45 ? A -18.73334 -2.51707 3.12297 1 1 A VAL 76.623 1 +ATOM 333 O O . VAL 45 45 ? A -18.42974 -3.00717 2.03412 1 1 A VAL 76.623 1 +ATOM 334 C CB . VAL 45 45 ? A -20.93998 -3.45103 3.89405 1 1 A VAL 76.623 1 +ATOM 335 C CG1 . VAL 45 45 ? A -20.27200 -4.10746 5.08683 1 1 A VAL 76.623 1 +ATOM 336 C CG2 . VAL 45 45 ? A -22.38632 -3.10512 4.23359 1 1 A VAL 76.623 1 +ATOM 337 N N . ALA 46 46 ? A -17.84127 -2.24413 4.06753 1 1 A ALA 78.365 1 +ATOM 338 C CA . ALA 46 46 ? A -16.42983 -2.52594 3.86255 1 1 A ALA 78.365 1 +ATOM 339 C C . ALA 46 46 ? A -16.20379 -4.02111 3.68476 1 1 A ALA 78.365 1 +ATOM 340 O O . ALA 46 46 ? A -16.79332 -4.84543 4.38277 1 1 A ALA 78.365 1 +ATOM 341 C CB . ALA 46 46 ? A -15.60765 -2.00073 5.03624 1 1 A ALA 78.365 1 +ATOM 342 N N . THR 47 47 ? A -15.35715 -4.35550 2.74190 1 1 A THR 81.411 1 +ATOM 343 C CA . THR 47 47 ? A -15.11474 -5.74352 2.38805 1 1 A THR 81.411 1 +ATOM 344 C C . THR 47 47 ? A -13.74777 -6.25842 2.81894 1 1 A THR 81.411 1 +ATOM 345 O O . THR 47 47 ? A -13.46803 -7.44771 2.65074 1 1 A THR 81.411 1 +ATOM 346 C CB . THR 47 47 ? A -15.26182 -5.94249 0.87646 1 1 A THR 81.411 1 +ATOM 347 O OG1 . THR 47 47 ? A -14.37798 -5.05832 0.19015 1 1 A THR 81.411 1 +ATOM 348 C CG2 . THR 47 47 ? A -16.68982 -5.65184 0.43667 1 1 A THR 81.411 1 +ATOM 349 N N . ASP 48 48 ? A -12.89653 -5.40858 3.37026 1 1 A ASP 85.075 1 +ATOM 350 C CA . ASP 48 48 ? A -11.59575 -5.86228 3.81824 1 1 A ASP 85.075 1 +ATOM 351 C C . ASP 48 48 ? A -11.73491 -6.78103 5.03111 1 1 A ASP 85.075 1 +ATOM 352 O O . ASP 48 48 ? A -12.67547 -6.66248 5.81114 1 1 A ASP 85.075 1 +ATOM 353 C CB . ASP 48 48 ? A -10.69129 -4.67658 4.15179 1 1 A ASP 85.075 1 +ATOM 354 C CG . ASP 48 48 ? A -11.29253 -3.77850 5.19962 1 1 A ASP 85.075 1 +ATOM 355 O OD1 . ASP 48 48 ? A -12.20730 -3.01176 4.86312 1 1 A ASP 85.075 1 +ATOM 356 O OD2 . ASP 48 48 ? A -10.83330 -3.83524 6.36118 1 1 A ASP 85.075 1 +ATOM 357 N N . VAL 49 49 ? A -10.78388 -7.67304 5.18232 1 1 A VAL 90.041 1 +ATOM 358 C CA . VAL 49 49 ? A -10.87257 -8.68432 6.22669 1 1 A VAL 90.041 1 +ATOM 359 C C . VAL 49 49 ? A -10.88884 -8.06666 7.62553 1 1 A VAL 90.041 1 +ATOM 360 O O . VAL 49 49 ? A -11.72378 -8.44587 8.45381 1 1 A VAL 90.041 1 +ATOM 361 C CB . VAL 49 49 ? A -9.72507 -9.70483 6.08337 1 1 A VAL 90.041 1 +ATOM 362 C CG1 . VAL 49 49 ? A -9.70725 -10.65285 7.27093 1 1 A VAL 90.041 1 +ATOM 363 C CG2 . VAL 49 49 ? A -9.87588 -10.47618 4.78178 1 1 A VAL 90.041 1 +ATOM 364 N N . PRO 50 50 ? A -10.00831 -7.12983 7.93874 1 1 A PRO 86.456 1 +ATOM 365 C CA . PRO 50 50 ? A -10.02436 -6.56389 9.29454 1 1 A PRO 86.456 1 +ATOM 366 C C . PRO 50 50 ? A -11.35579 -5.92033 9.65283 1 1 A PRO 86.456 1 +ATOM 367 O O . PRO 50 50 ? A -11.84639 -6.09404 10.77529 1 1 A PRO 86.456 1 +ATOM 368 C CB . PRO 50 50 ? A -8.90023 -5.52234 9.26105 1 1 A PRO 86.456 1 +ATOM 369 C CG . PRO 50 50 ? A -7.98033 -6.00302 8.20004 1 1 A PRO 86.456 1 +ATOM 370 C CD . PRO 50 50 ? A -8.86288 -6.62369 7.15624 1 1 A PRO 86.456 1 +ATOM 371 N N . THR 51 51 ? A -11.95749 -5.19696 8.72555 1 1 A THR 85.494 1 +ATOM 372 C CA . THR 51 51 ? A -13.22884 -4.54867 9.00419 1 1 A THR 85.494 1 +ATOM 373 C C . THR 51 51 ? A -14.36792 -5.55998 9.03650 1 1 A THR 85.494 1 +ATOM 374 O O . THR 51 51 ? A -15.23928 -5.49130 9.90980 1 1 A THR 85.494 1 +ATOM 375 C CB . THR 51 51 ? A -13.51492 -3.46123 7.96741 1 1 A THR 85.494 1 +ATOM 376 O OG1 . THR 51 51 ? A -12.44708 -2.50891 7.95885 1 1 A THR 85.494 1 +ATOM 377 C CG2 . THR 51 51 ? A -14.82242 -2.75464 8.29377 1 1 A THR 85.494 1 +ATOM 378 N N . ALA 52 52 ? A -14.37481 -6.49522 8.10490 1 1 A ALA 88.752 1 +ATOM 379 C CA . ALA 52 52 ? A -15.43629 -7.49109 8.07623 1 1 A ALA 88.752 1 +ATOM 380 C C . ALA 52 52 ? A -15.43956 -8.32876 9.34759 1 1 A ALA 88.752 1 +ATOM 381 O O . ALA 52 52 ? A -16.50252 -8.67997 9.85996 1 1 A ALA 88.752 1 +ATOM 382 C CB . ALA 52 52 ? A -15.28559 -8.38599 6.84703 1 1 A ALA 88.752 1 +ATOM 383 N N . THR 53 53 ? A -14.25982 -8.63480 9.85041 1 1 A THR 88.213 1 +ATOM 384 C CA . THR 53 53 ? A -14.17008 -9.43763 11.06187 1 1 A THR 88.213 1 +ATOM 385 C C . THR 53 53 ? A -14.83043 -8.73781 12.24620 1 1 A THR 88.213 1 +ATOM 386 O O . THR 53 53 ? A -15.42732 -9.39375 13.10435 1 1 A THR 88.213 1 +ATOM 387 C CB . THR 53 53 ? A -12.70400 -9.73970 11.37684 1 1 A THR 88.213 1 +ATOM 388 O OG1 . THR 53 53 ? A -12.14097 -10.53187 10.31655 1 1 A THR 88.213 1 +ATOM 389 C CG2 . THR 53 53 ? A -12.57026 -10.48158 12.69136 1 1 A THR 88.213 1 +ATOM 390 N N . LYS 54 54 ? A -14.74655 -7.42829 12.29381 1 1 A LYS 86.660 1 +ATOM 391 C CA . LYS 54 54 ? A -15.32398 -6.68379 13.40330 1 1 A LYS 86.660 1 +ATOM 392 C C . LYS 54 54 ? A -16.84403 -6.68939 13.38702 1 1 A LYS 86.660 1 +ATOM 393 O O . LYS 54 54 ? A -17.46032 -6.34931 14.39671 1 1 A LYS 86.660 1 +ATOM 394 C CB . LYS 54 54 ? A -14.81124 -5.24364 13.39663 1 1 A LYS 86.660 1 +ATOM 395 C CG . LYS 54 54 ? A -13.31927 -5.13331 13.66477 1 1 A LYS 86.660 1 +ATOM 396 C CD . LYS 54 54 ? A -12.86310 -3.68334 13.66302 1 1 A LYS 86.660 1 +ATOM 397 C CE . LYS 54 54 ? A -11.37297 -3.56515 13.93351 1 1 A LYS 86.660 1 +ATOM 398 N NZ . LYS 54 54 ? A -10.90352 -2.15945 13.91302 1 1 A LYS 86.660 1 +ATOM 399 N N . ARG 55 55 ? A -17.43264 -7.06165 12.26164 1 1 A ARG 90.041 1 +ATOM 400 C CA . ARG 55 55 ? A -18.88704 -7.16206 12.18863 1 1 A ARG 90.041 1 +ATOM 401 C C . ARG 55 55 ? A -19.41313 -8.47678 12.74771 1 1 A ARG 90.041 1 +ATOM 402 O O . ARG 55 55 ? A -20.62438 -8.62926 12.90911 1 1 A ARG 90.041 1 +ATOM 403 C CB . ARG 55 55 ? A -19.35200 -6.99834 10.73706 1 1 A ARG 90.041 1 +ATOM 404 C CG . ARG 55 55 ? A -19.10051 -5.61437 10.14692 1 1 A ARG 90.041 1 +ATOM 405 C CD . ARG 55 55 ? A -19.85263 -5.43972 8.84792 1 1 A ARG 90.041 1 +ATOM 406 N NE . ARG 55 55 ? A -19.34528 -6.30011 7.77788 1 1 A ARG 90.041 1 +ATOM 407 C CZ . ARG 55 55 ? A -18.40561 -5.94033 6.91013 1 1 A ARG 90.041 1 +ATOM 408 N NH1 . ARG 55 55 ? A -17.85391 -4.73770 6.97249 1 1 A ARG 90.041 1 +ATOM 409 N NH2 . ARG 55 55 ? A -18.01443 -6.79390 5.97000 1 1 A ARG 90.041 1 +ATOM 410 N N . TRP 56 56 ? A -18.54309 -9.40373 13.03441 1 1 A TRP 92.255 1 +ATOM 411 C CA . TRP 56 56 ? A -18.94653 -10.71321 13.52955 1 1 A TRP 92.255 1 +ATOM 412 C C . TRP 56 56 ? A -18.53055 -10.85752 14.98979 1 1 A TRP 92.255 1 +ATOM 413 O O . TRP 56 56 ? A -17.47864 -10.38597 15.40433 1 1 A TRP 92.255 1 +ATOM 414 C CB . TRP 56 56 ? A -18.31486 -11.81977 12.67924 1 1 A TRP 92.255 1 +ATOM 415 C CG . TRP 56 56 ? A -18.40733 -11.54693 11.21300 1 1 A TRP 92.255 1 +ATOM 416 C CD1 . TRP 56 56 ? A -19.44829 -10.96158 10.54524 1 1 A TRP 92.255 1 +ATOM 417 C CD2 . TRP 56 56 ? A -17.42321 -11.86713 10.21849 1 1 A TRP 92.255 1 +ATOM 418 N NE1 . TRP 56 56 ? A -19.17414 -10.88329 9.20640 1 1 A TRP 92.255 1 +ATOM 419 C CE2 . TRP 56 56 ? A -17.95184 -11.43365 8.97624 1 1 A TRP 92.255 1 +ATOM 420 C CE3 . TRP 56 56 ? A -16.18137 -12.47118 10.25074 1 1 A TRP 92.255 1 +ATOM 421 C CZ2 . TRP 56 56 ? A -17.23997 -11.60382 7.78362 1 1 A TRP 92.255 1 +ATOM 422 C CZ3 . TRP 56 56 ? A -15.48592 -12.63528 9.06930 1 1 A TRP 92.255 1 +ATOM 423 C CH2 . TRP 56 56 ? A -16.01805 -12.20173 7.85338 1 1 A TRP 92.255 1 +ATOM 424 N N . GLY 57 57 ? A -19.36731 -11.51898 15.75602 1 1 A GLY 88.916 1 +ATOM 425 C CA . GLY 57 57 ? A -19.08641 -11.73707 17.16302 1 1 A GLY 88.916 1 +ATOM 426 C C . GLY 57 57 ? A -19.63057 -13.06660 17.63515 1 1 A GLY 88.916 1 +ATOM 427 O O . GLY 57 57 ? A -20.40003 -13.72530 16.93468 1 1 A GLY 88.916 1 +ATOM 428 N N . PHE 58 58 ? A -19.21870 -13.45343 18.83036 1 1 A PHE 86.941 1 +ATOM 429 C CA . PHE 58 58 ? A -19.65851 -14.70487 19.43414 1 1 A PHE 86.941 1 +ATOM 430 C C . PHE 58 58 ? A -20.68708 -14.41834 20.51540 1 1 A PHE 86.941 1 +ATOM 431 O O . PHE 58 58 ? A -20.50023 -13.52984 21.34645 1 1 A PHE 86.941 1 +ATOM 432 C CB . PHE 58 58 ? A -18.46656 -15.46368 20.01731 1 1 A PHE 86.941 1 +ATOM 433 C CG . PHE 58 58 ? A -17.52486 -15.99160 18.97036 1 1 A PHE 86.941 1 +ATOM 434 C CD1 . PHE 58 58 ? A -16.53132 -15.18924 18.43964 1 1 A PHE 86.941 1 +ATOM 435 C CD2 . PHE 58 58 ? A -17.64964 -17.29199 18.50960 1 1 A PHE 86.941 1 +ATOM 436 C CE1 . PHE 58 58 ? A -15.66916 -15.67078 17.47576 1 1 A PHE 86.941 1 +ATOM 437 C CE2 . PHE 58 58 ? A -16.78974 -17.78531 17.54948 1 1 A PHE 86.941 1 +ATOM 438 C CZ . PHE 58 58 ? A -15.79629 -16.97442 17.02814 1 1 A PHE 86.941 1 +ATOM 439 N N . ARG 59 59 ? A -21.77238 -15.16545 20.50012 1 1 A ARG 85.297 1 +ATOM 440 C CA . ARG 59 59 ? A -22.85867 -14.96258 21.45293 1 1 A ARG 85.297 1 +ATOM 441 C C . ARG 59 59 ? A -23.43362 -16.29435 21.87837 1 1 A ARG 85.297 1 +ATOM 442 O O . ARG 59 59 ? A -23.69562 -17.15348 21.03205 1 1 A ARG 85.297 1 +ATOM 443 C CB . ARG 59 59 ? A -23.93873 -14.08064 20.82406 1 1 A ARG 85.297 1 +ATOM 444 C CG . ARG 59 59 ? A -25.21382 -13.92732 21.63247 1 1 A ARG 85.297 1 +ATOM 445 C CD . ARG 59 59 ? A -24.98491 -13.13170 22.90192 1 1 A ARG 85.297 1 +ATOM 446 N NE . ARG 59 59 ? A -26.21157 -13.00255 23.68875 1 1 A ARG 85.297 1 +ATOM 447 C CZ . ARG 59 59 ? A -27.12967 -12.07117 23.49733 1 1 A ARG 85.297 1 +ATOM 448 N NH1 . ARG 59 59 ? A -26.97245 -11.18009 22.53266 1 1 A ARG 85.297 1 +ATOM 449 N NH2 . ARG 59 59 ? A -28.20249 -12.03752 24.26784 1 1 A ARG 85.297 1 +ATOM 450 N N . ALA 60 60 ? A -23.60247 -16.45945 23.15923 1 1 A ALA 85.388 1 +ATOM 451 C CA . ALA 60 60 ? A -24.21715 -17.65318 23.71214 1 1 A ALA 85.388 1 +ATOM 452 C C . ALA 60 60 ? A -25.71266 -17.43315 23.90804 1 1 A ALA 85.388 1 +ATOM 453 O O . ALA 60 60 ? A -26.17926 -16.31027 24.07682 1 1 A ALA 85.388 1 +ATOM 454 C CB . ALA 60 60 ? A -23.55717 -18.02688 25.03944 1 1 A ALA 85.388 1 +ATOM 455 N N . GLY 61 61 ? A -26.43595 -18.50826 23.87451 1 1 A GLY 86.366 1 +ATOM 456 C CA . GLY 61 61 ? A -27.86674 -18.45043 24.09223 1 1 A GLY 86.366 1 +ATOM 457 C C . GLY 61 61 ? A -28.68425 -18.05601 22.88732 1 1 A GLY 86.366 1 +ATOM 458 O O . GLY 61 61 ? A -29.88264 -17.80291 23.02025 1 1 A GLY 86.366 1 +ATOM 459 N N . VAL 62 62 ? A -28.08240 -17.99095 21.73168 1 1 A VAL 82.089 1 +ATOM 460 C CA . VAL 62 62 ? A -28.77928 -17.64688 20.50311 1 1 A VAL 82.089 1 +ATOM 461 C C . VAL 62 62 ? A -28.72819 -18.85460 19.57458 1 1 A VAL 82.089 1 +ATOM 462 O O . VAL 62 62 ? A -27.67126 -19.18722 19.04014 1 1 A VAL 82.089 1 +ATOM 463 C CB . VAL 62 62 ? A -28.15347 -16.41579 19.82051 1 1 A VAL 82.089 1 +ATOM 464 C CG1 . VAL 62 62 ? A -28.90527 -16.08543 18.53927 1 1 A VAL 82.089 1 +ATOM 465 C CG2 . VAL 62 62 ? A -28.16965 -15.22956 20.76722 1 1 A VAL 82.089 1 +ATOM 466 N N . PRO 63 63 ? A -29.84087 -19.50685 19.37466 1 1 A PRO 84.637 1 +ATOM 467 C CA . PRO 63 63 ? A -29.83607 -20.67679 18.49582 1 1 A PRO 84.637 1 +ATOM 468 C C . PRO 63 63 ? A -29.70237 -20.26685 17.03604 1 1 A PRO 84.637 1 +ATOM 469 O O . PRO 63 63 ? A -30.21190 -19.22513 16.62247 1 1 A PRO 84.637 1 +ATOM 470 C CB . PRO 63 63 ? A -31.18750 -21.34929 18.76975 1 1 A PRO 84.637 1 +ATOM 471 C CG . PRO 63 63 ? A -32.02426 -20.31728 19.41385 1 1 A PRO 84.637 1 +ATOM 472 C CD . PRO 63 63 ? A -31.13521 -19.26526 20.00772 1 1 A PRO 84.637 1 +ATOM 473 N N . PRO 64 64 ? A -29.01501 -21.06754 16.26642 1 1 A PRO 87.448 1 +ATOM 474 C CA . PRO 64 64 ? A -28.84535 -20.75331 14.84707 1 1 A PRO 87.448 1 +ATOM 475 C C . PRO 64 64 ? A -30.13912 -20.93962 14.06721 1 1 A PRO 87.448 1 +ATOM 476 O O . PRO 64 64 ? A -30.95489 -21.80524 14.38228 1 1 A PRO 87.448 1 +ATOM 477 C CB . PRO 64 64 ? A -27.77065 -21.73397 14.37515 1 1 A PRO 87.448 1 +ATOM 478 C CG . PRO 64 64 ? A -27.89986 -22.88821 15.30797 1 1 A PRO 87.448 1 +ATOM 479 C CD . PRO 64 64 ? A -28.29386 -22.30728 16.63447 1 1 A PRO 87.448 1 +ATOM 480 N N . LYS 65 65 ? A -30.31835 -20.10059 13.06422 1 1 A LYS 88.084 1 +ATOM 481 C CA . LYS 65 65 ? A -31.47440 -20.15798 12.18449 1 1 A LYS 88.084 1 +ATOM 482 C C . LYS 65 65 ? A -30.99982 -20.19093 10.74507 1 1 A LYS 88.084 1 +ATOM 483 O O . LYS 65 65 ? A -30.02167 -19.53431 10.38381 1 1 A LYS 88.084 1 +ATOM 484 C CB . LYS 65 65 ? A -32.39359 -18.95535 12.39106 1 1 A LYS 88.084 1 +ATOM 485 C CG . LYS 65 65 ? A -33.03235 -18.89314 13.77054 1 1 A LYS 88.084 1 +ATOM 486 C CD . LYS 65 65 ? A -33.96613 -20.07183 13.98688 1 1 A LYS 88.084 1 +ATOM 487 C CE . LYS 65 65 ? A -34.74767 -19.90766 15.28355 1 1 A LYS 88.084 1 +ATOM 488 N NZ . LYS 65 65 ? A -33.85449 -19.84141 16.46704 1 1 A LYS 88.084 1 +ATOM 489 N N . VAL 66 66 ? A -31.69368 -20.95515 9.92683 1 1 A VAL 89.685 1 +ATOM 490 C CA . VAL 66 66 ? A -31.33941 -21.11791 8.52673 1 1 A VAL 89.685 1 +ATOM 491 C C . VAL 66 66 ? A -32.58965 -20.98303 7.67336 1 1 A VAL 89.685 1 +ATOM 492 O O . VAL 66 66 ? A -33.65020 -21.50743 8.02187 1 1 A VAL 89.685 1 +ATOM 493 C CB . VAL 66 66 ? A -30.67043 -22.48079 8.26087 1 1 A VAL 89.685 1 +ATOM 494 C CG1 . VAL 66 66 ? A -30.36006 -22.64172 6.77737 1 1 A VAL 89.685 1 +ATOM 495 C CG2 . VAL 66 66 ? A -29.39552 -22.61431 9.08582 1 1 A VAL 89.685 1 +ATOM 496 N N . VAL 67 67 ? A -32.46160 -20.28688 6.57849 1 1 A VAL 86.156 1 +ATOM 497 C CA . VAL 67 67 ? A -33.53652 -20.13008 5.61578 1 1 A VAL 86.156 1 +ATOM 498 C C . VAL 67 67 ? A -32.93880 -20.24858 4.22299 1 1 A VAL 86.156 1 +ATOM 499 O O . VAL 67 67 ? A -31.80976 -19.82196 3.98135 1 1 A VAL 86.156 1 +ATOM 500 C CB . VAL 67 67 ? A -34.27175 -18.78010 5.79095 1 1 A VAL 86.156 1 +ATOM 501 C CG1 . VAL 67 67 ? A -33.32122 -17.62502 5.54597 1 1 A VAL 86.156 1 +ATOM 502 C CG2 . VAL 67 67 ? A -35.46922 -18.71097 4.85410 1 1 A VAL 86.156 1 +ATOM 503 N N . ASN 68 68 ? A -33.69968 -20.83980 3.31699 1 1 A ASN 84.419 1 +ATOM 504 C CA . ASN 68 68 ? A -33.21383 -21.04190 1.96455 1 1 A ASN 84.419 1 +ATOM 505 C C . ASN 68 68 ? A -33.64739 -19.90293 1.05522 1 1 A ASN 84.419 1 +ATOM 506 O O . ASN 68 68 ? A -34.62401 -19.20752 1.32451 1 1 A ASN 84.419 1 +ATOM 507 C CB . ASN 68 68 ? A -33.71028 -22.37748 1.39684 1 1 A ASN 84.419 1 +ATOM 508 C CG . ASN 68 68 ? A -35.12973 -22.27886 0.88633 1 1 A ASN 84.419 1 +ATOM 509 O OD1 . ASN 68 68 ? A -36.04670 -21.96453 1.63217 1 1 A ASN 84.419 1 +ATOM 510 N ND2 . ASN 68 68 ? A -35.30802 -22.53477 -0.40553 1 1 A ASN 84.419 1 +ATOM 511 N N . TYR 69 69 ? A -32.91159 -19.72387 -0.00176 1 1 A TYR 87.464 1 +ATOM 512 C CA . TYR 69 69 ? A -33.25394 -18.76378 -1.03156 1 1 A TYR 87.464 1 +ATOM 513 C C . TYR 69 69 ? A -32.94630 -19.37031 -2.39231 1 1 A TYR 87.464 1 +ATOM 514 O O . TYR 69 69 ? A -31.98054 -20.11707 -2.55767 1 1 A TYR 87.464 1 +ATOM 515 C CB . TYR 69 69 ? A -32.50842 -17.43715 -0.83548 1 1 A TYR 87.464 1 +ATOM 516 C CG . TYR 69 69 ? A -31.00510 -17.55620 -0.88640 1 1 A TYR 87.464 1 +ATOM 517 C CD1 . TYR 69 69 ? A -30.28426 -17.95110 0.23082 1 1 A TYR 87.464 1 +ATOM 518 C CD2 . TYR 69 69 ? A -30.30375 -17.24368 -2.04648 1 1 A TYR 87.464 1 +ATOM 519 C CE1 . TYR 69 69 ? A -28.90216 -18.05215 0.19562 1 1 A TYR 87.464 1 +ATOM 520 C CE2 . TYR 69 69 ? A -28.92298 -17.33786 -2.09157 1 1 A TYR 87.464 1 +ATOM 521 C CZ . TYR 69 69 ? A -28.22568 -17.74355 -0.97036 1 1 A TYR 87.464 1 +ATOM 522 O OH . TYR 69 69 ? A -26.85808 -17.83946 -1.01483 1 1 A TYR 87.464 1 +ATOM 523 N N . GLU 70 70 ? A -33.79649 -19.04405 -3.34492 1 1 A GLU 78.889 1 +ATOM 524 C CA . GLU 70 70 ? A -33.70656 -19.68602 -4.64776 1 1 A GLU 78.889 1 +ATOM 525 C C . GLU 70 70 ? A -32.52183 -19.19430 -5.46296 1 1 A GLU 78.889 1 +ATOM 526 O O . GLU 70 70 ? A -31.82500 -19.98918 -6.09889 1 1 A GLU 78.889 1 +ATOM 527 C CB . GLU 70 70 ? A -34.99932 -19.47091 -5.42966 1 1 A GLU 78.889 1 +ATOM 528 C CG . GLU 70 70 ? A -36.17556 -20.29440 -4.92540 1 1 A GLU 78.889 1 +ATOM 529 C CD . GLU 70 70 ? A -36.81788 -19.70856 -3.68040 1 1 A GLU 78.889 1 +ATOM 530 O OE1 . GLU 70 70 ? A -36.45531 -18.57218 -3.30271 1 1 A GLU 78.889 1 +ATOM 531 O OE2 . GLU 70 70 ? A -37.68576 -20.37590 -3.08961 1 1 A GLU 78.889 1 +ATOM 532 N N . ALA 71 71 ? A -32.29340 -17.90313 -5.45578 1 1 A ALA 76.619 1 +ATOM 533 C CA . ALA 71 71 ? A -31.25105 -17.31179 -6.27934 1 1 A ALA 76.619 1 +ATOM 534 C C . ALA 71 71 ? A -30.36656 -16.41003 -5.43563 1 1 A ALA 76.619 1 +ATOM 535 O O . ALA 71 71 ? A -30.81392 -15.82975 -4.44512 1 1 A ALA 76.619 1 +ATOM 536 C CB . ALA 71 71 ? A -31.85943 -16.52360 -7.44304 1 1 A ALA 76.619 1 +ATOM 537 N N . GLY 72 72 ? A -29.11076 -16.29523 -5.84360 1 1 A GLY 80.449 1 +ATOM 538 C CA . GLY 72 72 ? A -28.15539 -15.44462 -5.16187 1 1 A GLY 80.449 1 +ATOM 539 C C . GLY 72 72 ? A -27.40747 -14.55204 -6.12632 1 1 A GLY 80.449 1 +ATOM 540 O O . GLY 72 72 ? A -27.49288 -14.70868 -7.34859 1 1 A GLY 80.449 1 +ATOM 541 N N . GLU 73 73 ? A -26.69072 -13.61363 -5.55907 1 1 A GLU 79.047 1 +ATOM 542 C CA . GLU 73 73 ? A -25.94690 -12.64258 -6.34157 1 1 A GLU 79.047 1 +ATOM 543 C C . GLU 73 73 ? A -24.46501 -12.98276 -6.33536 1 1 A GLU 79.047 1 +ATOM 544 O O . GLU 73 73 ? A -23.93408 -13.48038 -5.34429 1 1 A GLU 79.047 1 +ATOM 545 C CB . GLU 73 73 ? A -26.16428 -11.23365 -5.79254 1 1 A GLU 79.047 1 +ATOM 546 C CG . GLU 73 73 ? A -25.46892 -10.13797 -6.58440 1 1 A GLU 79.047 1 +ATOM 547 C CD . GLU 73 73 ? A -25.70433 -8.75898 -5.99465 1 1 A GLU 79.047 1 +ATOM 548 O OE1 . GLU 73 73 ? A -26.32063 -8.67589 -4.91839 1 1 A GLU 79.047 1 +ATOM 549 O OE2 . GLU 73 73 ? A -25.27222 -7.76682 -6.60927 1 1 A GLU 79.047 1 +ATOM 550 N N . TRP 74 74 ? A -23.81849 -12.71766 -7.45265 1 1 A TRP 77.082 1 +ATOM 551 C CA . TRP 74 74 ? A -22.36909 -12.84807 -7.50807 1 1 A TRP 77.082 1 +ATOM 552 C C . TRP 74 74 ? A -21.73043 -11.89752 -6.50326 1 1 A TRP 77.082 1 +ATOM 553 O O . TRP 74 74 ? A -22.14808 -10.74969 -6.36032 1 1 A TRP 77.082 1 +ATOM 554 C CB . TRP 74 74 ? A -21.84805 -12.54099 -8.91051 1 1 A TRP 77.082 1 +ATOM 555 C CG . TRP 74 74 ? A -22.03333 -13.64157 -9.89400 1 1 A TRP 77.082 1 +ATOM 556 C CD1 . TRP 74 74 ? A -23.21320 -14.07194 -10.42733 1 1 A TRP 77.082 1 +ATOM 557 C CD2 . TRP 74 74 ? A -21.01369 -14.45323 -10.48197 1 1 A TRP 77.082 1 +ATOM 558 N NE1 . TRP 74 74 ? A -22.98387 -15.10798 -11.30051 1 1 A TRP 77.082 1 +ATOM 559 C CE2 . TRP 74 74 ? A -21.64246 -15.35868 -11.36202 1 1 A TRP 77.082 1 +ATOM 560 C CE3 . TRP 74 74 ? A -19.62452 -14.49734 -10.35616 1 1 A TRP 77.082 1 +ATOM 561 C CZ2 . TRP 74 74 ? A -20.93548 -16.29224 -12.09982 1 1 A TRP 77.082 1 +ATOM 562 C CZ3 . TRP 74 74 ? A -18.91831 -15.43365 -11.09534 1 1 A TRP 77.082 1 +ATOM 563 C CH2 . TRP 74 74 ? A -19.57157 -16.31320 -11.95309 1 1 A TRP 77.082 1 +ATOM 564 N N . ALA 75 75 ? A -20.72306 -12.38681 -5.81040 1 1 A ALA 85.755 1 +ATOM 565 C CA . ALA 75 75 ? A -20.05325 -11.61280 -4.77534 1 1 A ALA 85.755 1 +ATOM 566 C C . ALA 75 75 ? A -18.61500 -11.33464 -5.17346 1 1 A ALA 85.755 1 +ATOM 567 O O . ALA 75 75 ? A -17.91044 -12.21849 -5.65428 1 1 A ALA 85.755 1 +ATOM 568 C CB . ALA 75 75 ? A -20.09185 -12.35473 -3.43958 1 1 A ALA 85.755 1 +ATOM 569 N N . GLU 76 76 ? A -18.20031 -10.09640 -4.96884 1 1 A GLU 83.496 1 +ATOM 570 C CA . GLU 76 76 ? A -16.80671 -9.75005 -5.18709 1 1 A GLU 83.496 1 +ATOM 571 C C . GLU 76 76 ? A -15.91897 -10.29902 -4.07948 1 1 A GLU 83.496 1 +ATOM 572 O O . GLU 76 76 ? A -14.78572 -10.71470 -4.33171 1 1 A GLU 83.496 1 +ATOM 573 C CB . GLU 76 76 ? A -16.64817 -8.23298 -5.28419 1 1 A GLU 83.496 1 +ATOM 574 C CG . GLU 76 76 ? A -17.14264 -7.64875 -6.59149 1 1 A GLU 83.496 1 +ATOM 575 C CD . GLU 76 76 ? A -16.21732 -7.97125 -7.74352 1 1 A GLU 83.496 1 +ATOM 576 O OE1 . GLU 76 76 ? A -15.01217 -8.17384 -7.50402 1 1 A GLU 83.496 1 +ATOM 577 O OE2 . GLU 76 76 ? A -16.69677 -8.02050 -8.89416 1 1 A GLU 83.496 1 +ATOM 578 N N . ASN 77 77 ? A -16.44119 -10.31499 -2.85317 1 1 A ASN 90.323 1 +ATOM 579 C CA . ASN 77 77 ? A -15.66071 -10.73973 -1.70216 1 1 A ASN 90.323 1 +ATOM 580 C C . ASN 77 77 ? A -16.43800 -11.76916 -0.89870 1 1 A ASN 90.323 1 +ATOM 581 O O . ASN 77 77 ? A -17.59931 -11.55704 -0.55329 1 1 A ASN 90.323 1 +ATOM 582 C CB . ASN 77 77 ? A -15.29610 -9.54704 -0.81717 1 1 A ASN 90.323 1 +ATOM 583 C CG . ASN 77 77 ? A -14.46188 -8.52339 -1.54879 1 1 A ASN 90.323 1 +ATOM 584 O OD1 . ASN 77 77 ? A -15.00270 -7.66817 -2.24712 1 1 A ASN 90.323 1 +ATOM 585 N ND2 . ASN 77 77 ? A -13.16156 -8.59211 -1.38689 1 1 A ASN 90.323 1 +ATOM 586 N N . CYS 78 78 ? A -15.78776 -12.87446 -0.61883 1 1 A CYS 92.912 1 +ATOM 587 C CA . CYS 78 78 ? A -16.32273 -13.91390 0.24202 1 1 A CYS 92.912 1 +ATOM 588 C C . CYS 78 78 ? A -15.30169 -14.22887 1.32810 1 1 A CYS 92.912 1 +ATOM 589 O O . CYS 78 78 ? A -14.14461 -13.81639 1.24968 1 1 A CYS 92.912 1 +ATOM 590 C CB . CYS 78 78 ? A -16.66816 -15.17082 -0.55901 1 1 A CYS 92.912 1 +ATOM 591 S SG . CYS 78 78 ? A -18.02355 -14.96740 -1.73696 1 1 A CYS 92.912 1 +ATOM 592 N N . TYR 79 79 ? A -15.74217 -14.96882 2.32253 1 1 A TYR 95.576 1 +ATOM 593 C CA . TYR 79 79 ? A -14.89851 -15.24174 3.48112 1 1 A TYR 95.576 1 +ATOM 594 C C . TYR 79 79 ? A -14.96394 -16.71365 3.84541 1 1 A TYR 95.576 1 +ATOM 595 O O . TYR 79 79 ? A -16.00449 -17.35880 3.70548 1 1 A TYR 95.576 1 +ATOM 596 C CB . TYR 79 79 ? A -15.31532 -14.37801 4.67125 1 1 A TYR 95.576 1 +ATOM 597 C CG . TYR 79 79 ? A -15.39606 -12.91018 4.33627 1 1 A TYR 95.576 1 +ATOM 598 C CD1 . TYR 79 79 ? A -14.27654 -12.09491 4.41236 1 1 A TYR 95.576 1 +ATOM 599 C CD2 . TYR 79 79 ? A -16.59703 -12.34830 3.91616 1 1 A TYR 95.576 1 +ATOM 600 C CE1 . TYR 79 79 ? A -14.34865 -10.75105 4.09114 1 1 A TYR 95.576 1 +ATOM 601 C CE2 . TYR 79 79 ? A -16.67608 -11.00489 3.59082 1 1 A TYR 95.576 1 +ATOM 602 C CZ . TYR 79 79 ? A -15.55025 -10.20927 3.68276 1 1 A TYR 95.576 1 +ATOM 603 O OH . TYR 79 79 ? A -15.61632 -8.87663 3.35711 1 1 A TYR 95.576 1 +ATOM 604 N N . ASN 80 80 ? A -13.85107 -17.23228 4.30099 1 1 A ASN 95.738 1 +ATOM 605 C CA . ASN 80 80 ? A -13.72438 -18.61630 4.73769 1 1 A ASN 95.738 1 +ATOM 606 C C . ASN 80 80 ? A -12.87268 -18.62048 5.99678 1 1 A ASN 95.738 1 +ATOM 607 O O . ASN 80 80 ? A -11.68535 -18.30779 5.93955 1 1 A ASN 95.738 1 +ATOM 608 C CB . ASN 80 80 ? A -13.09177 -19.46958 3.63476 1 1 A ASN 95.738 1 +ATOM 609 C CG . ASN 80 80 ? A -13.12063 -20.95107 3.96132 1 1 A ASN 95.738 1 +ATOM 610 O OD1 . ASN 80 80 ? A -12.59405 -21.37906 4.99171 1 1 A ASN 95.738 1 +ATOM 611 N ND2 . ASN 80 80 ? A -13.72852 -21.73391 3.08609 1 1 A ASN 95.738 1 +ATOM 612 N N . LEU 81 81 ? A -13.47970 -18.96276 7.11432 1 1 A LEU 93.964 1 +ATOM 613 C CA . LEU 81 81 ? A -12.82958 -18.85554 8.40773 1 1 A LEU 93.964 1 +ATOM 614 C C . LEU 81 81 ? A -12.46558 -20.22686 8.94878 1 1 A LEU 93.964 1 +ATOM 615 O O . LEU 81 81 ? A -13.24906 -21.17531 8.86424 1 1 A LEU 93.964 1 +ATOM 616 C CB . LEU 81 81 ? A -13.72596 -18.12968 9.40619 1 1 A LEU 93.964 1 +ATOM 617 C CG . LEU 81 81 ? A -14.22611 -16.75024 8.99010 1 1 A LEU 93.964 1 +ATOM 618 C CD1 . LEU 81 81 ? A -15.00377 -16.11743 10.13001 1 1 A LEU 93.964 1 +ATOM 619 C CD2 . LEU 81 81 ? A -13.08037 -15.86527 8.55117 1 1 A LEU 93.964 1 +ATOM 620 N N . ASP 82 82 ? A -11.26633 -20.30842 9.49861 1 1 A ASP 93.251 1 +ATOM 621 C CA . ASP 82 82 ? A -10.78341 -21.52724 10.13116 1 1 A ASP 93.251 1 +ATOM 622 C C . ASP 82 82 ? A -10.00905 -21.12872 11.38553 1 1 A ASP 93.251 1 +ATOM 623 O O . ASP 82 82 ? A -8.77644 -21.18477 11.41649 1 1 A ASP 93.251 1 +ATOM 624 C CB . ASP 82 82 ? A -9.91276 -22.32697 9.16573 1 1 A ASP 93.251 1 +ATOM 625 C CG . ASP 82 82 ? A -9.97765 -23.81325 9.43642 1 1 A ASP 93.251 1 +ATOM 626 O OD1 . ASP 82 82 ? A -10.83328 -24.48116 8.81953 1 1 A ASP 93.251 1 +ATOM 627 O OD2 . ASP 82 82 ? A -9.18274 -24.30558 10.25746 1 1 A ASP 93.251 1 +ATOM 628 N N . ILE 83 83 ? A -10.73544 -20.72875 12.40735 1 1 A ILE 91.497 1 +ATOM 629 C CA . ILE 83 83 ? A -10.15558 -20.18810 13.62372 1 1 A ILE 91.497 1 +ATOM 630 C C . ILE 83 83 ? A -10.20891 -21.23246 14.72779 1 1 A ILE 91.497 1 +ATOM 631 O O . ILE 83 83 ? A -11.21200 -21.92108 14.89772 1 1 A ILE 91.497 1 +ATOM 632 C CB . ILE 83 83 ? A -10.88743 -18.91052 14.06447 1 1 A ILE 91.497 1 +ATOM 633 C CG1 . ILE 83 83 ? A -10.93294 -17.90250 12.91098 1 1 A ILE 91.497 1 +ATOM 634 C CG2 . ILE 83 83 ? A -10.21336 -18.30745 15.28064 1 1 A ILE 91.497 1 +ATOM 635 C CD1 . ILE 83 83 ? A -9.56721 -17.47661 12.42438 1 1 A ILE 91.497 1 +ATOM 636 N N . LYS 84 84 ? A -9.12545 -21.32891 15.46307 1 1 A LYS 90.773 1 +ATOM 637 C CA . LYS 84 84 ? A -9.02534 -22.26033 16.57500 1 1 A LYS 90.773 1 +ATOM 638 C C . LYS 84 84 ? A -8.62535 -21.52958 17.84529 1 1 A LYS 90.773 1 +ATOM 639 O O . LYS 84 84 ? A -8.05688 -20.44057 17.80516 1 1 A LYS 90.773 1 +ATOM 640 C CB . LYS 84 84 ? A -8.00953 -23.36447 16.27142 1 1 A LYS 90.773 1 +ATOM 641 C CG . LYS 84 84 ? A -8.37061 -24.22268 15.08062 1 1 A LYS 90.773 1 +ATOM 642 C CD . LYS 84 84 ? A -7.37407 -25.34289 14.87830 1 1 A LYS 90.773 1 +ATOM 643 C CE . LYS 84 84 ? A -7.73519 -26.20029 13.68145 1 1 A LYS 90.773 1 +ATOM 644 N NZ . LYS 84 84 ? A -6.77785 -27.31276 13.48190 1 1 A LYS 90.773 1 +ATOM 645 N N . LYS 85 85 ? A -8.94542 -22.14161 18.95623 1 1 A LYS 87.883 1 +ATOM 646 C CA . LYS 85 85 ? A -8.50851 -21.61176 20.23518 1 1 A LYS 87.883 1 +ATOM 647 C C . LYS 85 85 ? A -7.02211 -21.87949 20.43343 1 1 A LYS 87.883 1 +ATOM 648 O O . LYS 85 85 ? A -6.39270 -22.62401 19.67817 1 1 A LYS 87.883 1 +ATOM 649 C CB . LYS 85 85 ? A -9.31755 -22.23279 21.37527 1 1 A LYS 87.883 1 +ATOM 650 C CG . LYS 85 85 ? A -10.78721 -21.88098 21.36087 1 1 A LYS 87.883 1 +ATOM 651 C CD . LYS 85 85 ? A -11.51084 -22.49958 22.53927 1 1 A LYS 87.883 1 +ATOM 652 C CE . LYS 85 85 ? A -12.98554 -22.15635 22.54328 1 1 A LYS 87.883 1 +ATOM 653 N NZ . LYS 85 85 ? A -13.70250 -22.78628 23.67595 1 1 A LYS 87.883 1 +ATOM 654 N N . ALA 86 86 ? A -6.46508 -21.27379 21.47212 1 1 A ALA 83.043 1 +ATOM 655 C CA . ALA 86 86 ? A -5.04860 -21.46265 21.74516 1 1 A ALA 83.043 1 +ATOM 656 C C . ALA 86 86 ? A -4.70848 -22.91864 22.03243 1 1 A ALA 83.043 1 +ATOM 657 O O . ALA 86 86 ? A -3.59043 -23.35536 21.75758 1 1 A ALA 83.043 1 +ATOM 658 C CB . ALA 86 86 ? A -4.62380 -20.58232 22.91939 1 1 A ALA 83.043 1 +ATOM 659 N N . ASP 87 87 ? A -5.64605 -23.66236 22.56600 1 1 A ASP 86.805 1 +ATOM 660 C CA . ASP 87 87 ? A -5.41309 -25.06646 22.86848 1 1 A ASP 86.805 1 +ATOM 661 C C . ASP 87 87 ? A -5.62479 -25.97720 21.66972 1 1 A ASP 86.805 1 +ATOM 662 O O . ASP 87 87 ? A -5.42301 -27.18692 21.78310 1 1 A ASP 86.805 1 +ATOM 663 C CB . ASP 87 87 ? A -6.29956 -25.52170 24.02791 1 1 A ASP 86.805 1 +ATOM 664 C CG . ASP 87 87 ? A -7.77679 -25.36530 23.73133 1 1 A ASP 86.805 1 +ATOM 665 O OD1 . ASP 87 87 ? A -8.13858 -25.03116 22.58581 1 1 A ASP 86.805 1 +ATOM 666 O OD2 . ASP 87 87 ? A -8.58920 -25.57550 24.65574 1 1 A ASP 86.805 1 +ATOM 667 N N . GLY 88 88 ? A -6.04361 -25.42491 20.54364 1 1 A GLY 89.020 1 +ATOM 668 C CA . GLY 88 88 ? A -6.23337 -26.20004 19.33775 1 1 A GLY 89.020 1 +ATOM 669 C C . GLY 88 88 ? A -7.66255 -26.57072 19.01394 1 1 A GLY 89.020 1 +ATOM 670 O O . GLY 88 88 ? A -7.92653 -27.06111 17.91625 1 1 A GLY 89.020 1 +ATOM 671 N N . SER 89 89 ? A -8.58441 -26.34453 19.92440 1 1 A SER 88.635 1 +ATOM 672 C CA . SER 89 89 ? A -9.97418 -26.68310 19.66823 1 1 A SER 88.635 1 +ATOM 673 C C . SER 89 89 ? A -10.58996 -25.71061 18.66663 1 1 A SER 88.635 1 +ATOM 674 O O . SER 89 89 ? A -10.17333 -24.55950 18.54861 1 1 A SER 88.635 1 +ATOM 675 C CB . SER 89 89 ? A -10.78123 -26.68263 20.96406 1 1 A SER 88.635 1 +ATOM 676 O OG . SER 89 89 ? A -10.74308 -25.41595 21.58268 1 1 A SER 88.635 1 +ATOM 677 N N . GLU 90 90 ? A -11.57732 -26.18771 17.95919 1 1 A GLU 89.909 1 +ATOM 678 C CA . GLU 90 90 ? A -12.21218 -25.39219 16.92131 1 1 A GLU 89.909 1 +ATOM 679 C C . GLU 90 90 ? A -13.09300 -24.30740 17.52563 1 1 A GLU 89.909 1 +ATOM 680 O O . GLU 90 90 ? A -13.75620 -24.51329 18.53790 1 1 A GLU 89.909 1 +ATOM 681 C CB . GLU 90 90 ? A -13.04392 -26.28211 16.00452 1 1 A GLU 89.909 1 +ATOM 682 C CG . GLU 90 90 ? A -12.24987 -27.37691 15.31410 1 1 A GLU 89.909 1 +ATOM 683 C CD . GLU 90 90 ? A -11.31299 -26.84334 14.24150 1 1 A GLU 89.909 1 +ATOM 684 O OE1 . GLU 90 90 ? A -11.42541 -25.65534 13.87997 1 1 A GLU 89.909 1 +ATOM 685 O OE2 . GLU 90 90 ? A -10.47257 -27.62191 13.75448 1 1 A GLU 89.909 1 +ATOM 686 N N . CYS 91 91 ? A -13.09220 -23.15387 16.88500 1 1 A CYS 90.071 1 +ATOM 687 C CA . CYS 91 91 ? A -13.92639 -22.03565 17.30912 1 1 A CYS 90.071 1 +ATOM 688 C C . CYS 91 91 ? A -15.29326 -22.04732 16.63383 1 1 A CYS 90.071 1 +ATOM 689 O O . CYS 91 91 ? A -16.29137 -21.65631 17.24529 1 1 A CYS 90.071 1 +ATOM 690 C CB . CYS 91 91 ? A -13.22963 -20.70718 17.01760 1 1 A CYS 90.071 1 +ATOM 691 S SG . CYS 91 91 ? A -11.78949 -20.36196 18.04325 1 1 A CYS 90.071 1 +ATOM 692 N N . LEU 92 92 ? A -15.34565 -22.46778 15.40193 1 1 A LEU 92.795 1 +ATOM 693 C CA . LEU 92 92 ? A -16.57635 -22.45158 14.62661 1 1 A LEU 92.795 1 +ATOM 694 C C . LEU 92 92 ? A -17.08907 -23.86887 14.42767 1 1 A LEU 92.795 1 +ATOM 695 O O . LEU 92 92 ? A -16.30504 -24.80980 14.30389 1 1 A LEU 92.795 1 +ATOM 696 C CB . LEU 92 92 ? A -16.34961 -21.77756 13.27294 1 1 A LEU 92.795 1 +ATOM 697 C CG . LEU 92 92 ? A -15.80300 -20.35504 13.32381 1 1 A LEU 92.795 1 +ATOM 698 C CD1 . LEU 92 92 ? A -15.50142 -19.84256 11.92589 1 1 A LEU 92.795 1 +ATOM 699 C CD2 . LEU 92 92 ? A -16.78890 -19.43870 14.03016 1 1 A LEU 92.795 1 +ATOM 700 N N . PRO 93 93 ? A -18.40688 -24.04012 14.39322 1 1 A PRO 92.023 1 +ATOM 701 C CA . PRO 93 93 ? A -18.97284 -25.37547 14.20602 1 1 A PRO 92.023 1 +ATOM 702 C C . PRO 93 93 ? A -18.82702 -25.85279 12.76845 1 1 A PRO 92.023 1 +ATOM 703 O O . PRO 93 93 ? A -18.77352 -25.05618 11.82905 1 1 A PRO 92.023 1 +ATOM 704 C CB . PRO 93 93 ? A -20.44314 -25.20574 14.58176 1 1 A PRO 92.023 1 +ATOM 705 C CG . PRO 93 93 ? A -20.72844 -23.78094 14.26608 1 1 A PRO 92.023 1 +ATOM 706 C CD . PRO 93 93 ? A -19.46259 -23.02659 14.57902 1 1 A PRO 92.023 1 +ATOM 707 N N . GLU 94 94 ? A -18.77060 -27.15024 12.62078 1 1 A GLU 92.536 1 +ATOM 708 C CA . GLU 94 94 ? A -18.70594 -27.73637 11.29627 1 1 A GLU 92.536 1 +ATOM 709 C C . GLU 94 94 ? A -20.04092 -27.57098 10.58235 1 1 A GLU 92.536 1 +ATOM 710 O O . GLU 94 94 ? A -21.10527 -27.70823 11.18731 1 1 A GLU 92.536 1 +ATOM 711 C CB . GLU 94 94 ? A -18.32714 -29.21014 11.38004 1 1 A GLU 92.536 1 +ATOM 712 C CG . GLU 94 94 ? A -18.10764 -29.86551 10.03224 1 1 A GLU 92.536 1 +ATOM 713 C CD . GLU 94 94 ? A -17.64061 -31.30301 10.15333 1 1 A GLU 92.536 1 +ATOM 714 O OE1 . GLU 94 94 ? A -17.51519 -31.79299 11.29267 1 1 A GLU 92.536 1 +ATOM 715 O OE2 . GLU 94 94 ? A -17.39744 -31.93687 9.10879 1 1 A GLU 92.536 1 +ATOM 716 N N . ALA 95 95 ? A -19.96415 -27.29015 9.31743 1 1 A ALA 89.833 1 +ATOM 717 C CA . ALA 95 95 ? A -21.17660 -27.10013 8.53868 1 1 A ALA 89.833 1 +ATOM 718 C C . ALA 95 95 ? A -21.98094 -28.39179 8.48993 1 1 A ALA 89.833 1 +ATOM 719 O O . ALA 95 95 ? A -21.42937 -29.46828 8.26930 1 1 A ALA 89.833 1 +ATOM 720 C CB . ALA 95 95 ? A -20.82628 -26.63729 7.13240 1 1 A ALA 89.833 1 +ATOM 721 N N . PRO 96 96 ? A -23.28761 -28.29336 8.68820 1 1 A PRO 88.927 1 +ATOM 722 C CA . PRO 96 96 ? A -24.12563 -29.48773 8.58231 1 1 A PRO 88.927 1 +ATOM 723 C C . PRO 96 96 ? A -24.11895 -30.05434 7.16816 1 1 A PRO 88.927 1 +ATOM 724 O O . PRO 96 96 ? A -23.79057 -29.36668 6.19817 1 1 A PRO 88.927 1 +ATOM 725 C CB . PRO 96 96 ? A -25.51922 -28.99706 8.97395 1 1 A PRO 88.927 1 +ATOM 726 C CG . PRO 96 96 ? A -25.28035 -27.75781 9.76235 1 1 A PRO 88.927 1 +ATOM 727 C CD . PRO 96 96 ? A -24.05571 -27.13222 9.16500 1 1 A PRO 88.927 1 +ATOM 728 N N . GLU 97 97 ? A -24.49366 -31.30639 7.07158 1 1 A GLU 87.367 1 +ATOM 729 C CA . GLU 97 97 ? A -24.55859 -31.94546 5.76818 1 1 A GLU 87.367 1 +ATOM 730 C C . GLU 97 97 ? A -25.55339 -31.21863 4.87086 1 1 A GLU 87.367 1 +ATOM 731 O O . GLU 97 97 ? A -26.63605 -30.83257 5.29336 1 1 A GLU 87.367 1 +ATOM 732 C CB . GLU 97 97 ? A -24.94723 -33.41515 5.90977 1 1 A GLU 87.367 1 +ATOM 733 C CG . GLU 97 97 ? A -23.93244 -34.25087 6.67281 1 1 A GLU 87.367 1 +ATOM 734 C CD . GLU 97 97 ? A -24.31651 -35.71246 6.76074 1 1 A GLU 87.367 1 +ATOM 735 O OE1 . GLU 97 97 ? A -25.40282 -36.07422 6.28151 1 1 A GLU 87.367 1 +ATOM 736 O OE2 . GLU 97 97 ? A -23.53142 -36.49525 7.31246 1 1 A GLU 87.367 1 +ATOM 737 N N . GLY 98 98 ? A -25.15908 -31.03491 3.63816 1 1 A GLY 85.447 1 +ATOM 738 C CA . GLY 98 98 ? A -25.98684 -30.33188 2.68403 1 1 A GLY 85.447 1 +ATOM 739 C C . GLY 98 98 ? A -25.66908 -28.86443 2.53613 1 1 A GLY 85.447 1 +ATOM 740 O O . GLY 98 98 ? A -26.09945 -28.24374 1.56146 1 1 A GLY 85.447 1 +ATOM 741 N N . VAL 99 99 ? A -24.92803 -28.29929 3.46789 1 1 A VAL 90.137 1 +ATOM 742 C CA . VAL 99 99 ? A -24.55699 -26.89689 3.40206 1 1 A VAL 90.137 1 +ATOM 743 C C . VAL 99 99 ? A -23.27912 -26.76545 2.58507 1 1 A VAL 90.137 1 +ATOM 744 O O . VAL 99 99 ? A -22.23974 -27.30859 2.95002 1 1 A VAL 90.137 1 +ATOM 745 C CB . VAL 99 99 ? A -24.36190 -26.29925 4.80511 1 1 A VAL 90.137 1 +ATOM 746 C CG1 . VAL 99 99 ? A -23.93991 -24.84819 4.70563 1 1 A VAL 90.137 1 +ATOM 747 C CG2 . VAL 99 99 ? A -25.64108 -26.43302 5.60446 1 1 A VAL 90.137 1 +ATOM 748 N N . ARG 100 100 ? A -23.37973 -26.05351 1.48695 1 1 A ARG 85.542 1 +ATOM 749 C CA . ARG 100 100 ? A -22.25554 -25.84385 0.58909 1 1 A ARG 85.542 1 +ATOM 750 C C . ARG 100 100 ? A -21.84011 -24.38483 0.58543 1 1 A ARG 85.542 1 +ATOM 751 O O . ARG 100 100 ? A -22.63025 -23.49261 0.90488 1 1 A ARG 85.542 1 +ATOM 752 C CB . ARG 100 100 ? A -22.61641 -26.30297 -0.82987 1 1 A ARG 85.542 1 +ATOM 753 C CG . ARG 100 100 ? A -22.92158 -27.78395 -0.92923 1 1 A ARG 85.542 1 +ATOM 754 C CD . ARG 100 100 ? A -23.29986 -28.17364 -2.35272 1 1 A ARG 85.542 1 +ATOM 755 N NE . ARG 100 100 ? A -24.55829 -27.55394 -2.77194 1 1 A ARG 85.542 1 +ATOM 756 C CZ . ARG 100 100 ? A -25.75872 -28.05781 -2.52026 1 1 A ARG 85.542 1 +ATOM 757 N NH1 . ARG 100 100 ? A -25.88062 -29.20025 -1.85256 1 1 A ARG 85.542 1 +ATOM 758 N NH2 . ARG 100 100 ? A -26.84447 -27.42139 -2.93576 1 1 A ARG 85.542 1 +ATOM 759 N N . GLY 101 101 ? A -20.60203 -24.13629 0.22953 1 1 A GLY 90.514 1 +ATOM 760 C CA . GLY 101 101 ? A -20.08220 -22.78538 0.19776 1 1 A GLY 90.514 1 +ATOM 761 C C . GLY 101 101 ? A -20.72206 -21.93966 -0.88685 1 1 A GLY 90.514 1 +ATOM 762 O O . GLY 101 101 ? A -21.27118 -22.45562 -1.85949 1 1 A GLY 90.514 1 +ATOM 763 N N . PHE 102 102 ? A -20.64738 -20.64288 -0.69175 1 1 A PHE 87.816 1 +ATOM 764 C CA . PHE 102 102 ? A -21.20492 -19.72026 -1.67083 1 1 A PHE 87.816 1 +ATOM 765 C C . PHE 102 102 ? A -20.53631 -19.94425 -3.02338 1 1 A PHE 87.816 1 +ATOM 766 O O . PHE 102 102 ? A -19.31063 -19.96420 -3.11558 1 1 A PHE 87.816 1 +ATOM 767 C CB . PHE 102 102 ? A -21.00411 -18.28177 -1.19807 1 1 A PHE 87.816 1 +ATOM 768 C CG . PHE 102 102 ? A -21.89369 -17.29274 -1.88355 1 1 A PHE 87.816 1 +ATOM 769 C CD1 . PHE 102 102 ? A -23.22904 -17.17873 -1.52130 1 1 A PHE 87.816 1 +ATOM 770 C CD2 . PHE 102 102 ? A -21.40261 -16.46924 -2.87774 1 1 A PHE 87.816 1 +ATOM 771 C CE1 . PHE 102 102 ? A -24.05631 -16.26402 -2.14386 1 1 A PHE 87.816 1 +ATOM 772 C CE2 . PHE 102 102 ? A -22.22609 -15.54826 -3.50629 1 1 A PHE 87.816 1 +ATOM 773 C CZ . PHE 102 102 ? A -23.54971 -15.44649 -3.14016 1 1 A PHE 87.816 1 +ATOM 774 N N . PRO 103 103 ? A -21.32188 -20.12189 -4.06704 1 1 A PRO 78.873 1 +ATOM 775 C CA . PRO 103 103 ? A -20.75050 -20.58176 -5.33381 1 1 A PRO 78.873 1 +ATOM 776 C C . PRO 103 103 ? A -20.08620 -19.50161 -6.17519 1 1 A PRO 78.873 1 +ATOM 777 O O . PRO 103 103 ? A -19.24657 -19.83340 -7.01477 1 1 A PRO 78.873 1 +ATOM 778 C CB . PRO 103 103 ? A -21.96387 -21.15859 -6.06700 1 1 A PRO 78.873 1 +ATOM 779 C CG . PRO 103 103 ? A -23.10989 -20.37296 -5.54186 1 1 A PRO 78.873 1 +ATOM 780 C CD . PRO 103 103 ? A -22.79126 -20.07447 -4.10184 1 1 A PRO 78.873 1 +ATOM 781 N N . ARG 104 104 ? A -20.43293 -18.23231 -5.97834 1 1 A ARG 77.502 1 +ATOM 782 C CA . ARG 104 104 ? A -19.94328 -17.18448 -6.85588 1 1 A ARG 77.502 1 +ATOM 783 C C . ARG 104 104 ? A -19.18627 -16.14205 -6.05239 1 1 A ARG 77.502 1 +ATOM 784 O O . ARG 104 104 ? A -19.79139 -15.32787 -5.36097 1 1 A ARG 77.502 1 +ATOM 785 C CB . ARG 104 104 ? A -21.11164 -16.54140 -7.61746 1 1 A ARG 77.502 1 +ATOM 786 C CG . ARG 104 104 ? A -21.79445 -17.53666 -8.55967 1 1 A ARG 77.502 1 +ATOM 787 C CD . ARG 104 104 ? A -20.89237 -17.82689 -9.75525 1 1 A ARG 77.502 1 +ATOM 788 N NE . ARG 104 104 ? A -20.87299 -19.23154 -10.12090 1 1 A ARG 77.502 1 +ATOM 789 C CZ . ARG 104 104 ? A -21.64433 -19.77298 -11.05916 1 1 A ARG 77.502 1 +ATOM 790 N NH1 . ARG 104 104 ? A -22.49932 -19.01561 -11.73647 1 1 A ARG 77.502 +1 +ATOM 791 N NH2 . ARG 104 104 ? A -21.55447 -21.06225 -11.30020 1 1 A ARG 77.502 +1 +ATOM 792 N N . CYS 105 105 ? A -17.87087 -16.18080 -6.14892 1 1 A CYS 86.954 1 +ATOM 793 C CA . CYS 105 105 ? A -17.00822 -15.24786 -5.44176 1 1 A CYS 86.954 1 +ATOM 794 C C . CYS 105 105 ? A -15.85780 -14.83500 -6.34998 1 1 A CYS 86.954 1 +ATOM 795 O O . CYS 105 105 ? A -15.21857 -15.68575 -6.96475 1 1 A CYS 86.954 1 +ATOM 796 C CB . CYS 105 105 ? A -16.46044 -15.86365 -4.15451 1 1 A CYS 86.954 1 +ATOM 797 S SG . CYS 105 105 ? A -17.71495 -16.46541 -2.99954 1 1 A CYS 86.954 1 +ATOM 798 N N . ARG 106 106 ? A -15.61141 -13.53406 -6.40876 1 1 A ARG 82.123 1 +ATOM 799 C CA . ARG 106 106 ? A -14.44024 -13.04229 -7.10752 1 1 A ARG 82.123 1 +ATOM 800 C C . ARG 106 106 ? A -13.18641 -13.25194 -6.27022 1 1 A ARG 82.123 1 +ATOM 801 O O . ARG 106 106 ? A -12.17784 -13.75004 -6.77246 1 1 A ARG 82.123 1 +ATOM 802 C CB . ARG 106 106 ? A -14.61696 -11.56820 -7.45378 1 1 A ARG 82.123 1 +ATOM 803 C CG . ARG 106 106 ? A -13.38325 -10.91629 -8.05928 1 1 A ARG 82.123 1 +ATOM 804 C CD . ARG 106 106 ? A -13.13702 -11.38976 -9.47229 1 1 A ARG 82.123 1 +ATOM 805 N NE . ARG 106 106 ? A -11.98189 -10.72718 -10.07931 1 1 A ARG 82.123 1 +ATOM 806 C CZ . ARG 106 106 ? A -12.01853 -9.53639 -10.66203 1 1 A ARG 82.123 1 +ATOM 807 N NH1 . ARG 106 106 ? A -13.15249 -8.86402 -10.71456 1 1 A ARG 82.123 1 +ATOM 808 N NH2 . ARG 106 106 ? A -10.91906 -9.02492 -11.17992 1 1 A ARG 82.123 1 +ATOM 809 N N . TYR 107 107 ? A -13.26125 -12.89299 -5.01784 1 1 A TYR 88.274 1 +ATOM 810 C CA . TYR 107 107 ? A -12.16898 -13.07669 -4.07670 1 1 A TYR 88.274 1 +ATOM 811 C C . TYR 107 107 ? A -12.66899 -13.83298 -2.86163 1 1 A TYR 88.274 1 +ATOM 812 O O . TYR 107 107 ? A -13.73000 -13.52514 -2.32185 1 1 A TYR 88.274 1 +ATOM 813 C CB . TYR 107 107 ? A -11.58020 -11.73562 -3.63208 1 1 A TYR 88.274 1 +ATOM 814 C CG . TYR 107 107 ? A -10.99477 -10.91937 -4.75613 1 1 A TYR 88.274 1 +ATOM 815 C CD1 . TYR 107 107 ? A -9.72108 -11.18766 -5.24149 1 1 A TYR 88.274 1 +ATOM 816 C CD2 . TYR 107 107 ? A -11.71038 -9.86810 -5.31295 1 1 A TYR 88.274 1 +ATOM 817 C CE1 . TYR 107 107 ? A -9.17193 -10.43267 -6.26494 1 1 A TYR 88.274 1 +ATOM 818 C CE2 . TYR 107 107 ? A -11.16898 -9.10890 -6.33723 1 1 A TYR 88.274 1 +ATOM 819 C CZ . TYR 107 107 ? A -9.90250 -9.39528 -6.80932 1 1 A TYR 88.274 1 +ATOM 820 O OH . TYR 107 107 ? A -9.36389 -8.63878 -7.82132 1 1 A TYR 88.274 1 +ATOM 821 N N . VAL 108 108 ? A -11.90760 -14.81201 -2.44375 1 1 A VAL 91.440 1 +ATOM 822 C CA . VAL 108 108 ? A -12.21185 -15.58392 -1.24779 1 1 A VAL 91.440 1 +ATOM 823 C C . VAL 108 108 ? A -11.12820 -15.29845 -0.21799 1 1 A VAL 91.440 1 +ATOM 824 O O . VAL 108 108 ? A -9.96896 -15.67288 -0.40264 1 1 A VAL 91.440 1 +ATOM 825 C CB . VAL 108 108 ? A -12.28987 -17.09328 -1.54606 1 1 A VAL 91.440 1 +ATOM 826 C CG1 . VAL 108 108 ? A -12.53434 -17.86765 -0.26024 1 1 A VAL 91.440 1 +ATOM 827 C CG2 . VAL 108 108 ? A -13.39206 -17.36844 -2.55585 1 1 A VAL 91.440 1 +ATOM 828 N N . HIS 109 109 ? A -11.50052 -14.63606 0.85800 1 1 A HIS 94.715 1 +ATOM 829 C CA . HIS 109 109 ? A -10.57108 -14.29950 1.92763 1 1 A HIS 94.715 1 +ATOM 830 C C . HIS 109 109 ? A -10.55319 -15.44500 2.92852 1 1 A HIS 94.715 1 +ATOM 831 O O . HIS 109 109 ? A -11.44899 -15.57275 3.76164 1 1 A HIS 94.715 1 +ATOM 832 C CB . HIS 109 109 ? A -10.97479 -12.99087 2.60212 1 1 A HIS 94.715 1 +ATOM 833 C CG . HIS 109 109 ? A -11.11818 -11.84740 1.65637 1 1 A HIS 94.715 1 +ATOM 834 N ND1 . HIS 109 109 ? A -10.06503 -11.03660 1.29768 1 1 A HIS 94.715 1 +ATOM 835 C CD2 . HIS 109 109 ? A -12.20098 -11.38578 0.98261 1 1 A HIS 94.715 1 +ATOM 836 C CE1 . HIS 109 109 ? A -10.49055 -10.12303 0.46030 1 1 A HIS 94.715 1 +ATOM 837 N NE2 . HIS 109 109 ? A -11.79502 -10.31421 0.24513 1 1 A HIS 94.715 1 +ATOM 838 N N . LYS 110 110 ? A -9.54262 -16.27735 2.83316 1 1 A LYS 93.603 1 +ATOM 839 C CA . LYS 110 110 ? A -9.40698 -17.42381 3.71626 1 1 A LYS 93.603 1 +ATOM 840 C C . LYS 110 110 ? A -8.57124 -17.03465 4.92791 1 1 A LYS 93.603 1 +ATOM 841 O O . LYS 110 110 ? A -7.38411 -16.73629 4.80701 1 1 A LYS 93.603 1 +ATOM 842 C CB . LYS 110 110 ? A -8.76764 -18.60025 2.97965 1 1 A LYS 93.603 1 +ATOM 843 C CG . LYS 110 110 ? A -8.65746 -19.86072 3.81829 1 1 A LYS 93.603 1 +ATOM 844 C CD . LYS 110 110 ? A -8.08769 -21.01131 3.00756 1 1 A LYS 93.603 1 +ATOM 845 C CE . LYS 110 110 ? A -7.97406 -22.27868 3.83931 1 1 A LYS 93.603 1 +ATOM 846 N NZ . LYS 110 110 ? A -7.41538 -23.40780 3.05380 1 1 A LYS 93.603 1 +ATOM 847 N N . VAL 111 111 ? A -9.20171 -17.04925 6.09188 1 1 A VAL 93.232 1 +ATOM 848 C CA . VAL 111 111 ? A -8.57029 -16.60257 7.32421 1 1 A VAL 93.232 1 +ATOM 849 C C . VAL 111 111 ? A -8.36419 -17.79205 8.24753 1 1 A VAL 93.232 1 +ATOM 850 O O . VAL 111 111 ? A -9.30947 -18.51871 8.55815 1 1 A VAL 93.232 1 +ATOM 851 C CB . VAL 111 111 ? A -9.41201 -15.52427 8.03184 1 1 A VAL 93.232 1 +ATOM 852 C CG1 . VAL 111 111 ? A -8.68224 -15.01804 9.27204 1 1 A VAL 93.232 1 +ATOM 853 C CG2 . VAL 111 111 ? A -9.71345 -14.38079 7.07726 1 1 A VAL 93.232 1 +ATOM 854 N N . SER 112 112 ? A -7.13360 -17.97403 8.67494 1 1 A SER 92.075 1 +ATOM 855 C CA . SER 112 112 ? A -6.77808 -19.01054 9.62845 1 1 A SER 92.075 1 +ATOM 856 C C . SER 112 112 ? A -6.02619 -18.37780 10.78653 1 1 A SER 92.075 1 +ATOM 857 O O . SER 112 112 ? A -5.38008 -17.34420 10.62972 1 1 A SER 92.075 1 +ATOM 858 C CB . SER 112 112 ? A -5.91746 -20.09428 8.97208 1 1 A SER 92.075 1 +ATOM 859 O OG . SER 112 112 ? A -6.58438 -20.68102 7.86969 1 1 A SER 92.075 1 +ATOM 860 N N . GLY 113 113 ? A -6.11049 -18.99813 11.94992 1 1 A GLY 91.517 1 +ATOM 861 C CA . GLY 113 113 ? A -5.42313 -18.47429 13.10922 1 1 A GLY 91.517 1 +ATOM 862 C C . GLY 113 113 ? A -6.06830 -18.90331 14.40290 1 1 A GLY 91.517 1 +ATOM 863 O O . GLY 113 113 ? A -6.82514 -19.87714 14.44991 1 1 A GLY 91.517 1 +ATOM 864 N N . THR 114 114 ? A -5.75463 -18.15928 15.44401 1 1 A THR 88.429 1 +ATOM 865 C CA . THR 114 114 ? A -6.25058 -18.46023 16.77713 1 1 A THR 88.429 1 +ATOM 866 C C . THR 114 114 ? A -6.92018 -17.23118 17.37531 1 1 A THR 88.429 1 +ATOM 867 O O . THR 114 114 ? A -6.72105 -16.10204 16.92061 1 1 A THR 88.429 1 +ATOM 868 C CB . THR 114 114 ? A -5.12047 -18.93007 17.70016 1 1 A THR 88.429 1 +ATOM 869 O OG1 . THR 114 114 ? A -4.15894 -17.88084 17.84157 1 1 A THR 88.429 1 +ATOM 870 C CG2 . THR 114 114 ? A -4.43885 -20.15955 17.13078 1 1 A THR 88.429 1 +ATOM 871 N N . GLY 115 115 ? A -7.71686 -17.46850 18.39750 1 1 A GLY 86.853 1 +ATOM 872 C CA . GLY 115 115 ? A -8.40226 -16.38948 19.07450 1 1 A GLY 86.853 1 +ATOM 873 C C . GLY 115 115 ? A -9.06110 -16.84438 20.35839 1 1 A GLY 86.853 1 +ATOM 874 O O . GLY 115 115 ? A -9.07260 -18.03433 20.67982 1 1 A GLY 86.853 1 +ATOM 875 N N . PRO 116 116 ? A -9.61180 -15.90406 21.09362 1 1 A PRO 82.926 1 +ATOM 876 C CA . PRO 116 116 ? A -10.28065 -16.26249 22.34548 1 1 A PRO 82.926 1 +ATOM 877 C C . PRO 116 116 ? A -11.51767 -17.12049 22.14419 1 1 A PRO 82.926 1 +ATOM 878 O O . PRO 116 116 ? A -11.78513 -18.01404 22.95776 1 1 A PRO 82.926 1 +ATOM 879 C CB . PRO 116 116 ? A -10.64054 -14.90779 22.95940 1 1 A PRO 82.926 1 +ATOM 880 C CG . PRO 116 116 ? A -10.65436 -13.95569 21.81114 1 1 A PRO 82.926 1 +ATOM 881 C CD . PRO 116 116 ? A -9.61625 -14.45584 20.85072 1 1 A PRO 82.926 1 +ATOM 882 N N . CYS 117 117 ? A -12.29070 -16.85398 21.09409 1 1 A CYS 82.504 1 +ATOM 883 C CA . CYS 117 117 ? A -13.46313 -17.64344 20.74045 1 1 A CYS 82.504 1 +ATOM 884 C C . CYS 117 117 ? A -14.38240 -17.83499 21.94085 1 1 A CYS 82.504 1 +ATOM 885 O O . CYS 117 117 ? A -14.45136 -18.92485 22.51746 1 1 A CYS 82.504 1 +ATOM 886 C CB . CYS 117 117 ? A -13.03831 -18.99306 20.16125 1 1 A CYS 82.504 1 +ATOM 887 S SG . CYS 117 117 ? A -12.02693 -18.85927 18.67933 1 1 A CYS 82.504 1 +ATOM 888 N N . PRO 118 118 ? A -15.07609 -16.80157 22.32687 1 1 A PRO 77.753 1 +ATOM 889 C CA . PRO 118 118 ? A -16.03044 -16.93729 23.42426 1 1 A PRO 77.753 1 +ATOM 890 C C . PRO 118 118 ? A -17.10590 -17.96939 23.11093 1 1 A PRO 77.753 1 +ATOM 891 O O . PRO 118 118 ? A -17.30221 -18.38140 21.96450 1 1 A PRO 77.753 1 +ATOM 892 C CB . PRO 118 118 ? A -16.62942 -15.53571 23.55854 1 1 A PRO 77.753 1 +ATOM 893 C CG . PRO 118 118 ? A -15.61310 -14.63547 22.94035 1 1 A PRO 77.753 1 +ATOM 894 C CD . PRO 118 118 ? A -14.98858 -15.42637 21.83637 1 1 A PRO 77.753 1 +ATOM 895 N N . GLU 119 119 ? A -17.82514 -18.38594 24.14652 1 1 A GLU 79.393 1 +ATOM 896 C CA . GLU 119 119 ? A -18.85658 -19.39908 23.98591 1 1 A GLU 79.393 1 +ATOM 897 C C . GLU 119 119 ? A -19.95390 -18.91998 23.04516 1 1 A GLU 79.393 1 +ATOM 898 O O . GLU 119 119 ? A -20.14892 -17.72778 22.83853 1 1 A GLU 79.393 1 +ATOM 899 C CB . GLU 119 119 ? A -19.44237 -19.77665 25.34307 1 1 A GLU 79.393 1 +ATOM 900 C CG . GLU 119 119 ? A -20.26786 -18.68746 25.99533 1 1 A GLU 79.393 1 +ATOM 901 C CD . GLU 119 119 ? A -19.42581 -17.60785 26.64912 1 1 A GLU 79.393 1 +ATOM 902 O OE1 . GLU 119 119 ? A -18.17977 -17.68997 26.58528 1 1 A GLU 79.393 1 +ATOM 903 O OE2 . GLU 119 119 ? A -20.00976 -16.68105 27.24673 1 1 A GLU 79.393 1 +ATOM 904 N N . GLY 120 120 ? A -20.66777 -19.87857 22.48830 1 1 A GLY 87.128 1 +ATOM 905 C CA . GLY 120 120 ? A -21.75344 -19.58360 21.57779 1 1 A GLY 87.128 1 +ATOM 906 C C . GLY 120 120 ? A -21.32866 -19.70259 20.12877 1 1 A GLY 87.128 1 +ATOM 907 O O . GLY 120 120 ? A -20.30313 -20.29319 19.80023 1 1 A GLY 87.128 1 +ATOM 908 N N . PHE 121 121 ? A -22.14843 -19.13537 19.25192 1 1 A PHE 90.620 1 +ATOM 909 C CA . PHE 121 121 ? A -21.90940 -19.17608 17.82067 1 1 A PHE 90.620 1 +ATOM 910 C C . PHE 121 121 ? A -21.51685 -17.79867 17.30843 1 1 A PHE 90.620 1 +ATOM 911 O O . PHE 121 121 ? A -21.87088 -16.77180 17.88636 1 1 A PHE 90.620 1 +ATOM 912 C CB . PHE 121 121 ? A -23.14823 -19.66991 17.07334 1 1 A PHE 90.620 1 +ATOM 913 C CG . PHE 121 121 ? A -23.56183 -21.06501 17.43552 1 1 A PHE 90.620 1 +ATOM 914 C CD1 . PHE 121 121 ? A -24.43748 -21.28866 18.48328 1 1 A PHE 90.620 1 +ATOM 915 C CD2 . PHE 121 121 ? A -23.07516 -22.14918 16.72406 1 1 A PHE 90.620 1 +ATOM 916 C CE1 . PHE 121 121 ? A -24.82352 -22.57334 18.82095 1 1 A PHE 90.620 1 +ATOM 917 C CE2 . PHE 121 121 ? A -23.45819 -23.43977 17.05400 1 1 A PHE 90.620 1 +ATOM 918 C CZ . PHE 121 121 ? A -24.33345 -23.65065 18.10488 1 1 A PHE 90.620 1 +ATOM 919 N N . ALA 122 122 ? A -20.77640 -17.79903 16.22377 1 1 A ALA 91.318 1 +ATOM 920 C CA . ALA 122 122 ? A -20.40355 -16.55266 15.57653 1 1 A ALA 91.318 1 +ATOM 921 C C . ALA 122 122 ? A -21.58302 -16.02480 14.77093 1 1 A ALA 91.318 1 +ATOM 922 O O . ALA 122 122 ? A -22.08996 -16.70638 13.87933 1 1 A ALA 91.318 1 +ATOM 923 C CB . ALA 122 122 ? A -19.19200 -16.76250 14.68058 1 1 A ALA 91.318 1 +ATOM 924 N N . PHE 123 123 ? A -22.01622 -14.82150 15.09111 1 1 A PHE 91.913 1 +ATOM 925 C CA . PHE 123 123 ? A -23.17450 -14.21363 14.45200 1 1 A PHE 91.913 1 +ATOM 926 C C . PHE 123 123 ? A -22.79749 -12.85884 13.87267 1 1 A PHE 91.913 1 +ATOM 927 O O . PHE 123 123 ? A -21.74829 -12.29670 14.18554 1 1 A PHE 91.913 1 +ATOM 928 C CB . PHE 123 123 ? A -24.33242 -14.06434 15.44712 1 1 A PHE 91.913 1 +ATOM 929 C CG . PHE 123 123 ? A -24.09204 -13.01215 16.49001 1 1 A PHE 91.913 1 +ATOM 930 C CD1 . PHE 123 123 ? A -23.28707 -13.27065 17.58520 1 1 A PHE 91.913 1 +ATOM 931 C CD2 . PHE 123 123 ? A -24.67602 -11.75521 16.36678 1 1 A PHE 91.913 1 +ATOM 932 C CE1 . PHE 123 123 ? A -23.05930 -12.29781 18.54413 1 1 A PHE 91.913 1 +ATOM 933 C CE2 . PHE 123 123 ? A -24.45788 -10.78103 17.32123 1 1 A PHE 91.913 1 +ATOM 934 C CZ . PHE 123 123 ? A -23.64751 -11.05269 18.41077 1 1 A PHE 91.913 1 +ATOM 935 N N . HIS 124 124 ? A -23.66690 -12.35371 13.03249 1 1 A HIS 92.664 1 +ATOM 936 C CA . HIS 124 124 ? A -23.46949 -11.04907 12.41535 1 1 A HIS 92.664 1 +ATOM 937 C C . HIS 124 124 ? A -24.06903 -9.97360 13.31309 1 1 A HIS 92.664 1 +ATOM 938 O O . HIS 124 124 ? A -25.27202 -9.98177 13.58243 1 1 A HIS 92.664 1 +ATOM 939 C CB . HIS 124 124 ? A -24.10104 -11.02174 11.02354 1 1 A HIS 92.664 1 +ATOM 940 C CG . HIS 124 124 ? A -23.54741 -9.93539 10.14543 1 1 A HIS 92.664 1 +ATOM 941 N ND1 . HIS 124 124 ? A -23.77659 -8.60246 10.37673 1 1 A HIS 92.664 1 +ATOM 942 C CD2 . HIS 124 124 ? A -22.77479 -10.01006 9.03420 1 1 A HIS 92.664 1 +ATOM 943 C CE1 . HIS 124 124 ? A -23.16358 -7.89575 9.44500 1 1 A HIS 92.664 1 +ATOM 944 N NE2 . HIS 124 124 ? A -22.54869 -8.72438 8.61937 1 1 A HIS 92.664 1 +ATOM 945 N N . LYS 125 125 ? A -23.23883 -9.05767 13.76770 1 1 A LYS 88.912 1 +ATOM 946 C CA . LYS 125 125 ? A -23.68741 -8.04359 14.71022 1 1 A LYS 88.912 1 +ATOM 947 C C . LYS 125 125 ? A -24.69712 -7.08261 14.10512 1 1 A LYS 88.912 1 +ATOM 948 O O . LYS 125 125 ? A -25.50929 -6.50415 14.83091 1 1 A LYS 88.912 1 +ATOM 949 C CB . LYS 125 125 ? A -22.48962 -7.26318 15.25073 1 1 A LYS 88.912 1 +ATOM 950 C CG . LYS 125 125 ? A -21.53443 -8.09897 16.08015 1 1 A LYS 88.912 1 +ATOM 951 C CD . LYS 125 125 ? A -20.37407 -7.25237 16.59003 1 1 A LYS 88.912 1 +ATOM 952 C CE . LYS 125 125 ? A -19.41491 -8.06189 17.43409 1 1 A LYS 88.912 1 +ATOM 953 N NZ . LYS 125 125 ? A -18.26076 -7.24730 17.89441 1 1 A LYS 88.912 1 +ATOM 954 N N . GLU 126 126 ? A -24.66024 -6.90510 12.80021 1 1 A GLU 85.847 1 +ATOM 955 C CA . GLU 126 126 ? A -25.57028 -5.98383 12.13674 1 1 A GLU 85.847 1 +ATOM 956 C C . GLU 126 126 ? A -26.86064 -6.64933 11.68330 1 1 A GLU 85.847 1 +ATOM 957 O O . GLU 126 126 ? A -27.67774 -6.01751 11.01808 1 1 A GLU 85.847 1 +ATOM 958 C CB . GLU 126 126 ? A -24.88159 -5.32926 10.94169 1 1 A GLU 85.847 1 +ATOM 959 C CG . GLU 126 126 ? A -23.67190 -4.49777 11.32285 1 1 A GLU 85.847 1 +ATOM 960 C CD . GLU 126 126 ? A -22.99579 -3.83056 10.14399 1 1 A GLU 85.847 1 +ATOM 961 O OE1 . GLU 126 126 ? A -23.45488 -4.03863 9.00663 1 1 A GLU 85.847 1 +ATOM 962 O OE2 . GLU 126 126 ? A -22.01064 -3.10466 10.36046 1 1 A GLU 85.847 1 +ATOM 963 N N . GLY 127 127 ? A -27.05037 -7.90879 12.03196 1 1 A GLY 87.826 1 +ATOM 964 C CA . GLY 127 127 ? A -28.27649 -8.60042 11.69743 1 1 A GLY 87.826 1 +ATOM 965 C C . GLY 127 127 ? A -28.33536 -9.20671 10.31219 1 1 A GLY 87.826 1 +ATOM 966 O O . GLY 127 127 ? A -29.38151 -9.72278 9.92210 1 1 A GLY 87.826 1 +ATOM 967 N N . ALA 128 128 ? A -27.25063 -9.15429 9.58122 1 1 A ALA 89.192 1 +ATOM 968 C CA . ALA 128 128 ? A -27.22843 -9.73799 8.24936 1 1 A ALA 89.192 1 +ATOM 969 C C . ALA 128 128 ? A -27.05625 -11.25109 8.32786 1 1 A ALA 89.192 1 +ATOM 970 O O . ALA 128 128 ? A -26.72471 -11.81718 9.37106 1 1 A ALA 89.192 1 +ATOM 971 C CB . ALA 128 128 ? A -26.10845 -9.11452 7.41530 1 1 A ALA 89.192 1 +ATOM 972 N N . PHE 129 129 ? A -27.30449 -11.89551 7.21321 1 1 A PHE 92.750 1 +ATOM 973 C CA . PHE 129 129 ? A -27.14654 -13.33820 7.11077 1 1 A PHE 92.750 1 +ATOM 974 C C . PHE 129 129 ? A -25.80694 -13.68912 6.48617 1 1 A PHE 92.750 1 +ATOM 975 O O . PHE 129 129 ? A -25.19103 -12.88080 5.78727 1 1 A PHE 92.750 1 +ATOM 976 C CB . PHE 129 129 ? A -28.26863 -13.95245 6.27173 1 1 A PHE 92.750 1 +ATOM 977 C CG . PHE 129 129 ? A -29.62318 -13.88696 6.91586 1 1 A PHE 92.750 1 +ATOM 978 C CD1 . PHE 129 129 ? A -30.45417 -12.80436 6.69902 1 1 A PHE 92.750 1 +ATOM 979 C CD2 . PHE 129 129 ? A -30.06469 -14.91084 7.73254 1 1 A PHE 92.750 1 +ATOM 980 C CE1 . PHE 129 129 ? A -31.70118 -12.74414 7.28568 1 1 A PHE 92.750 1 +ATOM 981 C CE2 . PHE 129 129 ? A -31.31244 -14.85806 8.32273 1 1 A PHE 92.750 1 +ATOM 982 C CZ . PHE 129 129 ? A -32.12958 -13.76958 8.09882 1 1 A PHE 92.750 1 +ATOM 983 N N . PHE 130 130 ? A -25.36500 -14.88894 6.77605 1 1 A PHE 96.021 1 +ATOM 984 C CA . PHE 130 130 ? A -24.20688 -15.45725 6.10446 1 1 A PHE 96.021 1 +ATOM 985 C C . PHE 130 130 ? A -24.72262 -16.34739 4.98261 1 1 A PHE 96.021 1 +ATOM 986 O O . PHE 130 130 ? A -25.30088 -17.40397 5.24087 1 1 A PHE 96.021 1 +ATOM 987 C CB . PHE 130 130 ? A -23.34472 -16.24728 7.08466 1 1 A PHE 96.021 1 +ATOM 988 C CG . PHE 130 130 ? A -22.85965 -15.41820 8.24342 1 1 A PHE 96.021 1 +ATOM 989 C CD1 . PHE 130 130 ? A -23.50169 -15.48920 9.46975 1 1 A PHE 96.021 1 +ATOM 990 C CD2 . PHE 130 130 ? A -21.77584 -14.57141 8.10087 1 1 A PHE 96.021 1 +ATOM 991 C CE1 . PHE 130 130 ? A -23.06456 -14.73464 10.53825 1 1 A PHE 96.021 1 +ATOM 992 C CE2 . PHE 130 130 ? A -21.32991 -13.81108 9.16618 1 1 A PHE 96.021 1 +ATOM 993 C CZ . PHE 130 130 ? A -21.97892 -13.89632 10.38661 1 1 A PHE 96.021 1 +ATOM 994 N N . LEU 131 131 ? A -24.51787 -15.92029 3.76062 1 1 A LEU 94.013 1 +ATOM 995 C CA . LEU 131 131 ? A -25.09231 -16.58812 2.60644 1 1 A LEU 94.013 1 +ATOM 996 C C . LEU 131 131 ? A -24.19219 -17.72623 2.14814 1 1 A LEU 94.013 1 +ATOM 997 O O . LEU 131 131 ? A -23.01299 -17.52926 1.86803 1 1 A LEU 94.013 1 +ATOM 998 C CB . LEU 131 131 ? A -25.30646 -15.59303 1.46895 1 1 A LEU 94.013 1 +ATOM 999 C CG . LEU 131 131 ? A -26.18264 -14.38451 1.79667 1 1 A LEU 94.013 1 +ATOM 1000 C CD1 . LEU 131 131 ? A -26.29830 -13.47992 0.58157 1 1 A LEU 94.013 1 +ATOM 1001 C CD2 . LEU 131 131 ? A -27.54808 -14.82182 2.27746 1 1 A LEU 94.013 1 +ATOM 1002 N N . TYR 132 132 ? A -24.77405 -18.90709 2.09361 1 1 A TYR 94.634 1 +ATOM 1003 C CA . TYR 132 132 ? A -24.11008 -20.08463 1.55743 1 1 A TYR 94.634 1 +ATOM 1004 C C . TYR 132 132 ? A -24.80898 -20.48852 0.26714 1 1 A TYR 94.634 1 +ATOM 1005 O O . TYR 132 132 ? A -25.57917 -19.71523 -0.30905 1 1 A TYR 94.634 1 +ATOM 1006 C CB . TYR 132 132 ? A -24.12266 -21.21538 2.58369 1 1 A TYR 94.634 1 +ATOM 1007 C CG . TYR 132 132 ? A -23.44160 -20.85737 3.88510 1 1 A TYR 94.634 1 +ATOM 1008 C CD1 . TYR 132 132 ? A -22.07235 -21.03531 4.04323 1 1 A TYR 94.634 1 +ATOM 1009 C CD2 . TYR 132 132 ? A -24.16425 -20.34333 4.95062 1 1 A TYR 94.634 1 +ATOM 1010 C CE1 . TYR 132 132 ? A -21.43937 -20.71426 5.22991 1 1 A TYR 94.634 1 +ATOM 1011 C CE2 . TYR 132 132 ? A -23.53706 -20.01556 6.14506 1 1 A TYR 94.634 1 +ATOM 1012 C CZ . TYR 132 132 ? A -22.17628 -20.20170 6.27784 1 1 A TYR 94.634 1 +ATOM 1013 O OH . TYR 132 132 ? A -21.55558 -19.88067 7.45566 1 1 A TYR 94.634 1 +ATOM 1014 N N . ASP 133 133 ? A -24.53096 -21.68906 -0.19341 1 1 A ASP 86.334 1 +ATOM 1015 C CA . ASP 133 133 ? A -25.13292 -22.15051 -1.43540 1 1 A ASP 86.334 1 +ATOM 1016 C C . ASP 133 133 ? A -26.63123 -22.32842 -1.22592 1 1 A ASP 86.334 1 +ATOM 1017 O O . ASP 133 133 ? A -27.08708 -23.37664 -0.76926 1 1 A ASP 86.334 1 +ATOM 1018 C CB . ASP 133 133 ? A -24.47621 -23.45292 -1.88460 1 1 A ASP 86.334 1 +ATOM 1019 C CG . ASP 133 133 ? A -24.90364 -23.86601 -3.28373 1 1 A ASP 86.334 1 +ATOM 1020 O OD1 . ASP 133 133 ? A -25.77952 -23.19632 -3.87654 1 1 A ASP 86.334 +1 +ATOM 1021 O OD2 . ASP 133 133 ? A -24.35780 -24.87024 -3.79111 1 1 A ASP 86.334 +1 +ATOM 1022 N N . ARG 134 134 ? A -27.37160 -21.28763 -1.55052 1 1 A ARG 85.185 1 +ATOM 1023 C CA . ARG 134 134 ? A -28.82962 -21.27950 -1.45203 1 1 A ARG 85.185 1 +ATOM 1024 C C . ARG 134 134 ? A -29.32965 -21.42105 -0.02360 1 1 A ARG 85.185 1 +ATOM 1025 O O . ARG 134 134 ? A -30.49901 -21.75060 0.19361 1 1 A ARG 85.185 1 +ATOM 1026 C CB . ARG 134 134 ? A -29.43586 -22.37093 -2.33814 1 1 A ARG 85.185 1 +ATOM 1027 C CG . ARG 134 134 ? A -29.21852 -22.12346 -3.82910 1 1 A ARG 85.185 1 +ATOM 1028 C CD . ARG 134 134 ? A -29.50522 -23.38487 -4.61496 1 1 A ARG 85.185 1 +ATOM 1029 N NE . ARG 134 134 ? A -28.48617 -24.40135 -4.36507 1 1 A ARG 85.185 1 +ATOM 1030 C CZ . ARG 134 134 ? A -28.56187 -25.65661 -4.79769 1 1 A ARG 85.185 1 +ATOM 1031 N NH1 . ARG 134 134 ? A -29.60881 -26.06874 -5.49411 1 1 A ARG 85.185 +1 +ATOM 1032 N NH2 . ARG 134 134 ? A -27.57546 -26.49960 -4.52830 1 1 A ARG 85.185 +1 +ATOM 1033 N N . LEU 135 135 ? A -28.47420 -21.14967 0.93799 1 1 A LEU 92.386 1 +ATOM 1034 C CA . LEU 135 135 ? A -28.84765 -21.20428 2.34236 1 1 A LEU 92.386 1 +ATOM 1035 C C . LEU 135 135 ? A -28.29104 -19.98825 3.06048 1 1 A LEU 92.386 1 +ATOM 1036 O O . LEU 135 135 ? A -27.10412 -19.67800 2.94213 1 1 A LEU 92.386 1 +ATOM 1037 C CB . LEU 135 135 ? A -28.33424 -22.48389 3.00670 1 1 A LEU 92.386 1 +ATOM 1038 C CG . LEU 135 135 ? A -28.93118 -23.80035 2.51706 1 1 A LEU 92.386 1 +ATOM 1039 C CD1 . LEU 135 135 ? A -28.24158 -24.97728 3.18233 1 1 A LEU 92.386 1 +ATOM 1040 C CD2 . LEU 135 135 ? A -30.42675 -23.82843 2.76685 1 1 A LEU 92.386 1 +ATOM 1041 N N . ALA 136 136 ? A -29.15406 -19.31156 3.78856 1 1 A ALA 93.506 1 +ATOM 1042 C CA . ALA 136 136 ? A -28.76166 -18.16837 4.59546 1 1 A ALA 93.506 1 +ATOM 1043 C C . ALA 136 136 ? A -28.81433 -18.56292 6.06463 1 1 A ALA 93.506 1 +ATOM 1044 O O . ALA 136 136 ? A -29.84528 -19.03478 6.54386 1 1 A ALA 93.506 1 +ATOM 1045 C CB . ALA 136 136 ? A -29.67459 -16.97393 4.32528 1 1 A ALA 93.506 1 +ATOM 1046 N N . SER 137 137 ? A -27.71534 -18.35848 6.75788 1 1 A SER 93.847 1 +ATOM 1047 C CA . SER 137 137 ? A -27.59772 -18.75274 8.15560 1 1 A SER 93.847 1 +ATOM 1048 C C . SER 137 137 ? A -27.24808 -17.54841 9.01550 1 1 A SER 93.847 1 +ATOM 1049 O O . SER 137 137 ? A -26.62232 -16.59691 8.54815 1 1 A SER 93.847 1 +ATOM 1050 C CB . SER 137 137 ? A -26.53712 -19.84174 8.33237 1 1 A SER 93.847 1 +ATOM 1051 O OG . SER 137 137 ? A -26.35283 -20.17037 9.69872 1 1 A SER 93.847 1 +ATOM 1052 N N . THR 138 138 ? A -27.66179 -17.61017 10.26198 1 1 A THR 92.702 1 +ATOM 1053 C CA . THR 138 138 ? A -27.32574 -16.56556 11.21764 1 1 A THR 92.702 1 +ATOM 1054 C C . THR 138 138 ? A -25.97786 -16.79091 11.88595 1 1 A THR 92.702 1 +ATOM 1055 O O . THR 138 138 ? A -25.54197 -15.94971 12.67502 1 1 A THR 92.702 1 +ATOM 1056 C CB . THR 138 138 ? A -28.40503 -16.46003 12.30068 1 1 A THR 92.702 1 +ATOM 1057 O OG1 . THR 138 138 ? A -28.51641 -17.70833 12.98548 1 1 A THR 92.702 +1 +ATOM 1058 C CG2 . THR 138 138 ? A -29.75010 -16.10318 11.68214 1 1 A THR 92.702 +1 +ATOM 1059 N N . ILE 139 139 ? A -25.33009 -17.89935 11.58370 1 1 A ILE 94.196 1 +ATOM 1060 C CA . ILE 139 139 ? A -24.03348 -18.20565 12.17104 1 1 A ILE 94.196 1 +ATOM 1061 C C . ILE 139 139 ? A -23.03948 -18.56075 11.07859 1 1 A ILE 94.196 1 +ATOM 1062 O O . ILE 139 139 ? A -23.42035 -18.84991 9.93996 1 1 A ILE 94.196 1 +ATOM 1063 C CB . ILE 139 139 ? A -24.12437 -19.36049 13.19233 1 1 A ILE 94.196 1 +ATOM 1064 C CG1 . ILE 139 139 ? A -24.51440 -20.65827 12.48695 1 1 A ILE 94.196 +1 +ATOM 1065 C CG2 . ILE 139 139 ? A -25.10777 -19.02563 14.28571 1 1 A ILE 94.196 +1 +ATOM 1066 C CD1 . ILE 139 139 ? A -24.44020 -21.87295 13.38667 1 1 A ILE 94.196 +1 +ATOM 1067 N N . ILE 140 140 ? A -21.78418 -18.53041 11.45462 1 1 A ILE 94.843 1 +ATOM 1068 C CA . ILE 140 140 ? A -20.70359 -18.86767 10.54306 1 1 A ILE 94.843 1 +ATOM 1069 C C . ILE 140 140 ? A -20.30715 -20.32338 10.74503 1 1 A ILE 94.843 1 +ATOM 1070 O O . ILE 140 140 ? A -20.16483 -20.78775 11.87829 1 1 A ILE 94.843 1 +ATOM 1071 C CB . ILE 140 140 ? A -19.48628 -17.95273 10.75806 1 1 A ILE 94.843 1 +ATOM 1072 C CG1 . ILE 140 140 ? A -19.87513 -16.49436 10.50899 1 1 A ILE 94.843 +1 +ATOM 1073 C CG2 . ILE 140 140 ? A -18.34635 -18.35718 9.84445 1 1 A ILE 94.843 1 +ATOM 1074 C CD1 . ILE 140 140 ? A -18.76341 -15.50681 10.77331 1 1 A ILE 94.843 +1 +ATOM 1075 N N . TYR 141 141 ? A -20.13822 -21.03145 9.64040 1 1 A TYR 95.262 1 +ATOM 1076 C CA . TYR 141 141 ? A -19.68809 -22.41328 9.67896 1 1 A TYR 95.262 1 +ATOM 1077 C C . TYR 141 141 ? A -18.21124 -22.49633 9.32329 1 1 A TYR 95.262 1 +ATOM 1078 O O . TYR 141 141 ? A -17.70521 -21.72944 8.50295 1 1 A TYR 95.262 1 +ATOM 1079 C CB . TYR 141 141 ? A -20.51089 -23.27961 8.72733 1 1 A TYR 95.262 1 +ATOM 1080 C CG . TYR 141 141 ? A -21.95668 -23.39769 9.13926 1 1 A TYR 95.262 1 +ATOM 1081 C CD1 . TYR 141 141 ? A -22.30906 -24.08276 10.29447 1 1 A TYR 95.262 +1 +ATOM 1082 C CD2 . TYR 141 141 ? A -22.96474 -22.82553 8.37733 1 1 A TYR 95.262 1 +ATOM 1083 C CE1 . TYR 141 141 ? A -23.63156 -24.19893 10.67997 1 1 A TYR 95.262 +1 +ATOM 1084 C CE2 . TYR 141 141 ? A -24.29061 -22.94265 8.75649 1 1 A TYR 95.262 1 +ATOM 1085 C CZ . TYR 141 141 ? A -24.62013 -23.62820 9.90600 1 1 A TYR 95.262 1 +ATOM 1086 O OH . TYR 141 141 ? A -25.93385 -23.74290 10.28659 1 1 A TYR 95.262 1 +ATOM 1087 N N . ARG 142 142 ? A -17.53605 -23.44209 9.95027 1 1 A ARG 93.447 1 +ATOM 1088 C CA . ARG 142 142 ? A -16.09491 -23.58505 9.79003 1 1 A ARG 93.447 1 +ATOM 1089 C C . ARG 142 142 ? A -15.74100 -24.04079 8.38324 1 1 A ARG 93.447 1 +ATOM 1090 O O . ARG 142 142 ? A -16.38421 -24.92625 7.81550 1 1 A ARG 93.447 1 +ATOM 1091 C CB . ARG 142 142 ? A -15.54692 -24.55975 10.82820 1 1 A ARG 93.447 1 +ATOM 1092 C CG . ARG 142 142 ? A -14.10541 -24.96943 10.62057 1 1 A ARG 93.447 1 +ATOM 1093 C CD . ARG 142 142 ? A -13.51167 -25.63039 11.84829 1 1 A ARG 93.447 1 +ATOM 1094 N NE . ARG 142 142 ? A -14.41328 -26.56495 12.49406 1 1 A ARG 93.447 1 +ATOM 1095 C CZ . ARG 142 142 ? A -14.52377 -27.85478 12.18562 1 1 A ARG 93.447 1 +ATOM 1096 N NH1 . ARG 142 142 ? A -13.78654 -28.36226 11.21574 1 1 A ARG 93.447 +1 +ATOM 1097 N NH2 . ARG 142 142 ? A -15.37659 -28.62222 12.84730 1 1 A ARG 93.447 +1 +ATOM 1098 N N . SER 143 143 ? A -14.72106 -23.42438 7.83234 1 1 A SER 93.285 1 +ATOM 1099 C CA . SER 143 143 ? A -14.14761 -23.80753 6.54716 1 1 A SER 93.285 1 +ATOM 1100 C C . SER 143 143 ? A -15.17442 -23.82036 5.42559 1 1 A SER 93.285 1 +ATOM 1101 O O . SER 143 143 ? A -15.04691 -24.57874 4.46177 1 1 A SER 93.285 1 +ATOM 1102 C CB . SER 143 143 ? A -13.45574 -25.16689 6.64835 1 1 A SER 93.285 1 +ATOM 1103 O OG . SER 143 143 ? A -12.42434 -25.14673 7.61528 1 1 A SER 93.285 1 +ATOM 1104 N N . THR 144 144 ? A -16.18956 -22.98348 5.53038 1 1 A THR 94.226 1 +ATOM 1105 C CA . THR 144 144 ? A -17.21865 -22.89121 4.50725 1 1 A THR 94.226 1 +ATOM 1106 C C . THR 144 144 ? A -17.29120 -21.45918 4.00128 1 1 A THR 94.226 1 +ATOM 1107 O O . THR 144 144 ? A -17.50340 -20.52872 4.77811 1 1 A THR 94.226 1 +ATOM 1108 C CB . THR 144 144 ? A -18.57918 -23.32912 5.05153 1 1 A THR 94.226 1 +ATOM 1109 O OG1 . THR 144 144 ? A -18.46509 -24.65049 5.59902 1 1 A THR 94.226 1 +ATOM 1110 C CG2 . THR 144 144 ? A -19.61499 -23.34513 3.93821 1 1 A THR 94.226 1 +ATOM 1111 N N . THR 145 145 ? A -17.12505 -21.30494 2.70582 1 1 A THR 92.834 1 +ATOM 1112 C CA . THR 145 145 ? A -17.12252 -19.97691 2.11036 1 1 A THR 92.834 1 +ATOM 1113 C C . THR 145 145 ? A -18.51699 -19.36696 2.16433 1 1 A THR 92.834 1 +ATOM 1114 O O . THR 145 145 ? A -19.50240 -20.02048 1.82286 1 1 A THR 92.834 1 +ATOM 1115 C CB . THR 145 145 ? A -16.63262 -20.03738 0.66341 1 1 A THR 92.834 1 +ATOM 1116 O OG1 . THR 145 145 ? A -15.31677 -20.59622 0.62533 1 1 A THR 92.834 1 +ATOM 1117 C CG2 . THR 145 145 ? A -16.61375 -18.65446 0.03794 1 1 A THR 92.834 1 +ATOM 1118 N N . PHE 146 146 ? A -18.58690 -18.10789 2.58462 1 1 A PHE 95.983 1 +ATOM 1119 C CA . PHE 146 146 ? A -19.85855 -17.40731 2.70109 1 1 A PHE 95.983 1 +ATOM 1120 C C . PHE 146 146 ? A -19.70104 -15.96200 2.27695 1 1 A PHE 95.983 1 +ATOM 1121 O O . PHE 146 146 ? A -18.59235 -15.43910 2.15776 1 1 A PHE 95.983 1 +ATOM 1122 C CB . PHE 146 146 ? A -20.40703 -17.48522 4.12979 1 1 A PHE 95.983 1 +ATOM 1123 C CG . PHE 146 146 ? A -19.55016 -16.75573 5.12691 1 1 A PHE 95.983 1 +ATOM 1124 C CD1 . PHE 146 146 ? A -19.77296 -15.41229 5.40059 1 1 A PHE 95.983 1 +ATOM 1125 C CD2 . PHE 146 146 ? A -18.52606 -17.41032 5.78817 1 1 A PHE 95.983 1 +ATOM 1126 C CE1 . PHE 146 146 ? A -18.98547 -14.73395 6.31806 1 1 A PHE 95.983 1 +ATOM 1127 C CE2 . PHE 146 146 ? A -17.73339 -16.74015 6.70510 1 1 A PHE 95.983 1 +ATOM 1128 C CZ . PHE 146 146 ? A -17.96280 -15.39757 6.97009 1 1 A PHE 95.983 1 +ATOM 1129 N N . SER 147 147 ? A -20.83386 -15.33561 2.05859 1 1 A SER 92.025 1 +ATOM 1130 C CA . SER 147 147 ? A -20.89779 -13.91455 1.77412 1 1 A SER 92.025 1 +ATOM 1131 C C . SER 147 147 ? A -21.90693 -13.27306 2.71412 1 1 A SER 92.025 1 +ATOM 1132 O O . SER 147 147 ? A -22.83591 -13.93099 3.19435 1 1 A SER 92.025 1 +ATOM 1133 C CB . SER 147 147 ? A -21.28335 -13.64841 0.31159 1 1 A SER 92.025 1 +ATOM 1134 O OG . SER 147 147 ? A -22.58709 -14.13602 0.03556 1 1 A SER 92.025 1 +ATOM 1135 N N . GLU 148 148 ? A -21.73408 -11.99690 2.98567 1 1 A GLU 93.540 1 +ATOM 1136 C CA . GLU 148 148 ? A -22.64655 -11.25922 3.84967 1 1 A GLU 93.540 1 +ATOM 1137 C C . GLU 148 148 ? A -23.76450 -10.66643 3.01583 1 1 A GLU 93.540 1 +ATOM 1138 O O . GLU 148 148 ? A -23.51945 -10.01799 1.99809 1 1 A GLU 93.540 1 +ATOM 1139 C CB . GLU 148 148 ? A -21.91238 -10.14938 4.59509 1 1 A GLU 93.540 1 +ATOM 1140 C CG . GLU 148 148 ? A -20.72194 -10.62416 5.40208 1 1 A GLU 93.540 1 +ATOM 1141 C CD . GLU 148 148 ? A -20.01537 -9.48342 6.09769 1 1 A GLU 93.540 1 +ATOM 1142 O OE1 . GLU 148 148 ? A -20.61192 -8.89456 7.02266 1 1 A GLU 93.540 1 +ATOM 1143 O OE2 . GLU 148 148 ? A -18.88845 -9.16295 5.70426 1 1 A GLU 93.540 1 +ATOM 1144 N N . GLY 149 149 ? A -24.99764 -10.89770 3.44865 1 1 A GLY 90.835 1 +ATOM 1145 C CA . GLY 149 149 ? A -26.11304 -10.39690 2.67667 1 1 A GLY 90.835 1 +ATOM 1146 C C . GLY 149 149 ? A -27.43694 -10.52340 3.38830 1 1 A GLY 90.835 1 +ATOM 1147 O O . GLY 149 149 ? A -27.51075 -10.92705 4.55345 1 1 A GLY 90.835 1 +ATOM 1148 N N . VAL 150 150 ? A -28.47437 -10.15769 2.68052 1 1 A VAL 87.413 1 +ATOM 1149 C CA . VAL 150 150 ? A -29.83796 -10.24004 3.17136 1 1 A VAL 87.413 1 +ATOM 1150 C C . VAL 150 150 ? A -30.68081 -10.98720 2.15042 1 1 A VAL 87.413 1 +ATOM 1151 O O . VAL 150 150 ? A -30.27200 -11.18545 1.00390 1 1 A VAL 87.413 1 +ATOM 1152 C CB . VAL 150 150 ? A -30.43167 -8.84203 3.43634 1 1 A VAL 87.413 1 +ATOM 1153 C CG1 . VAL 150 150 ? A -29.67227 -8.15410 4.55886 1 1 A VAL 87.413 1 +ATOM 1154 C CG2 . VAL 150 150 ? A -30.39956 -8.01230 2.16313 1 1 A VAL 87.413 1 +ATOM 1155 N N . VAL 151 151 ? A -31.87034 -11.38754 2.57342 1 1 A VAL 89.474 1 +ATOM 1156 C CA . VAL 151 151 ? A -32.78412 -12.12339 1.71566 1 1 A VAL 89.474 1 +ATOM 1157 C C . VAL 151 151 ? A -34.01515 -11.26984 1.44181 1 1 A VAL 89.474 1 +ATOM 1158 O O . VAL 151 151 ? A -34.59743 -10.69075 2.35857 1 1 A VAL 89.474 1 +ATOM 1159 C CB . VAL 151 151 ? A -33.20227 -13.46313 2.35431 1 1 A VAL 89.474 1 +ATOM 1160 C CG1 . VAL 151 151 ? A -34.20009 -14.18373 1.45868 1 1 A VAL 89.474 1 +ATOM 1161 C CG2 . VAL 151 151 ? A -31.97479 -14.33461 2.58604 1 1 A VAL 89.474 1 +ATOM 1162 N N . ALA 152 152 ? A -34.38382 -11.18530 0.19039 1 1 A ALA 82.723 1 +ATOM 1163 C CA . ALA 152 152 ? A -35.56883 -10.45167 -0.22925 1 1 A ALA 82.723 1 +ATOM 1164 C C . ALA 152 152 ? A -36.50114 -11.38560 -0.98545 1 1 A ALA 82.723 1 +ATOM 1165 O O . ALA 152 152 ? A -36.07140 -12.39998 -1.54153 1 1 A ALA 82.723 1 +ATOM 1166 C CB . ALA 152 152 ? A -35.19203 -9.25597 -1.10367 1 1 A ALA 82.723 1 +ATOM 1167 N N . PHE 153 153 ? A -37.77476 -11.03615 -0.99131 1 1 A PHE 82.809 1 +ATOM 1168 C CA . PHE 153 153 ? A -38.78373 -11.81109 -1.69911 1 1 A PHE 82.809 1 +ATOM 1169 C C . PHE 153 153 ? A -39.30314 -11.01184 -2.87785 1 1 A PHE 82.809 1 +ATOM 1170 O O . PHE 153 153 ? A -39.59167 -9.82170 -2.75834 1 1 A PHE 82.809 1 +ATOM 1171 C CB . PHE 153 153 ? A -39.93631 -12.18213 -0.76660 1 1 A PHE 82.809 1 +ATOM 1172 C CG . PHE 153 153 ? A -39.50654 -13.04429 0.39012 1 1 A PHE 82.809 1 +ATOM 1173 C CD1 . PHE 153 153 ? A -39.11576 -14.35231 0.18338 1 1 A PHE 82.809 1 +ATOM 1174 C CD2 . PHE 153 153 ? A -39.49712 -12.53718 1.67799 1 1 A PHE 82.809 1 +ATOM 1175 C CE1 . PHE 153 153 ? A -38.72314 -15.14831 1.24438 1 1 A PHE 82.809 1 +ATOM 1176 C CE2 . PHE 153 153 ? A -39.10984 -13.32892 2.74183 1 1 A PHE 82.809 1 +ATOM 1177 C CZ . PHE 153 153 ? A -38.72349 -14.63460 2.52425 1 1 A PHE 82.809 1 +ATOM 1178 N N . LEU 154 154 ? A -39.42987 -11.68131 -4.00625 1 1 A LEU 79.020 1 +ATOM 1179 C CA . LEU 154 154 ? A -39.84512 -11.03896 -5.24358 1 1 A LEU 79.020 1 +ATOM 1180 C C . LEU 154 154 ? A -41.04293 -11.75701 -5.83898 1 1 A LEU 79.020 1 +ATOM 1181 O O . LEU 154 154 ? A -41.16771 -12.97890 -5.72508 1 1 A LEU 79.020 1 +ATOM 1182 C CB . LEU 154 154 ? A -38.70341 -11.02568 -6.26306 1 1 A LEU 79.020 1 +ATOM 1183 C CG . LEU 154 154 ? A -37.38094 -10.41517 -5.81507 1 1 A LEU 79.020 1 +ATOM 1184 C CD1 . LEU 154 154 ? A -36.34549 -10.55162 -6.91925 1 1 A LEU 79.020 +1 +ATOM 1185 C CD2 . LEU 154 154 ? A -37.56528 -8.96058 -5.42945 1 1 A LEU 79.020 1 +ATOM 1186 N N . ILE 155 155 ? A -41.90983 -10.99635 -6.44720 1 1 A ILE 77.081 1 +ATOM 1187 C CA . ILE 155 155 ? A -43.03396 -11.52364 -7.19764 1 1 A ILE 77.081 1 +ATOM 1188 C C . ILE 155 155 ? A -42.70731 -11.38508 -8.67499 1 1 A ILE 77.081 1 +ATOM 1189 O O . ILE 155 155 ? A -42.60957 -10.27320 -9.19865 1 1 A ILE 77.081 1 +ATOM 1190 C CB . ILE 155 155 ? A -44.34130 -10.78933 -6.86012 1 1 A ILE 77.081 1 +ATOM 1191 C CG1 . ILE 155 155 ? A -44.64558 -10.90498 -5.36675 1 1 A ILE 77.081 +1 +ATOM 1192 C CG2 . ILE 155 155 ? A -45.48061 -11.36293 -7.68852 1 1 A ILE 77.081 +1 +ATOM 1193 C CD1 . ILE 155 155 ? A -45.89277 -10.15438 -4.94524 1 1 A ILE 77.081 +1 +ATOM 1194 N N . LEU 156 156 ? A -42.53823 -12.49858 -9.33004 1 1 A LEU 75.223 1 +ATOM 1195 C CA . LEU 156 156 ? A -42.15773 -12.50631 -10.73073 1 1 A LEU 75.223 +1 +ATOM 1196 C C . LEU 156 156 ? A -43.37259 -12.80245 -11.59743 1 1 A LEU 75.223 1 +ATOM 1197 O O . LEU 156 156 ? A -44.18386 -13.66556 -11.25959 1 1 A LEU 75.223 1 +ATOM 1198 C CB . LEU 156 156 ? A -41.07520 -13.55194 -10.99448 1 1 A LEU 75.223 +1 +ATOM 1199 C CG . LEU 156 156 ? A -39.81830 -13.46295 -10.13987 1 1 A LEU 75.223 +1 +ATOM 1200 C CD1 . LEU 156 156 ? A -38.86097 -14.58738 -10.50085 1 1 A LEU 75.223 +1 +ATOM 1201 C CD2 . LEU 156 156 ? A -39.15406 -12.11058 -10.31674 1 1 A LEU 75.223 +1 +ATOM 1202 N N . PRO 157 157 ? A -43.50565 -12.10706 -12.69970 1 1 A PRO 70.178 1 +ATOM 1203 C CA . PRO 157 157 ? A -44.58466 -12.44267 -13.62824 1 1 A PRO 70.178 +1 +ATOM 1204 C C . PRO 157 157 ? A -44.36898 -13.83310 -14.21071 1 1 A PRO 70.178 1 +ATOM 1205 O O . PRO 157 157 ? A -43.23568 -14.28827 -14.35887 1 1 A PRO 70.178 1 +ATOM 1206 C CB . PRO 157 157 ? A -44.49076 -11.35956 -14.70432 1 1 A PRO 70.178 +1 +ATOM 1207 C CG . PRO 157 157 ? A -43.08304 -10.89600 -14.64184 1 1 A PRO 70.178 +1 +ATOM 1208 C CD . PRO 157 157 ? A -42.67714 -11.00309 -13.19158 1 1 A PRO 70.178 +1 +ATOM 1209 N N . LYS 158 158 ? A -45.46579 -14.47741 -14.51440 1 1 A LYS 67.268 1 +ATOM 1210 C CA . LYS 158 158 ? A -45.38169 -15.84977 -14.99241 1 1 A LYS 67.268 +1 +ATOM 1211 C C . LYS 158 158 ? A -44.53130 -15.96454 -16.25343 1 1 A LYS 67.268 1 +ATOM 1212 O O . LYS 158 158 ? A -43.84690 -16.97314 -16.45354 1 1 A LYS 67.268 1 +ATOM 1213 C CB . LYS 158 158 ? A -46.78638 -16.39886 -15.24382 1 1 A LYS 67.268 +1 +ATOM 1214 C CG . LYS 158 158 ? A -46.82623 -17.86795 -15.60047 1 1 A LYS 67.268 +1 +ATOM 1215 C CD . LYS 158 158 ? A -48.24609 -18.37201 -15.72964 1 1 A LYS 67.268 +1 +ATOM 1216 C CE . LYS 158 158 ? A -48.29737 -19.84973 -16.06496 1 1 A LYS 67.268 +1 +ATOM 1217 N NZ . LYS 158 158 ? A -49.69457 -20.34495 -16.18527 1 1 A LYS 67.268 +1 +ATOM 1218 N N . THR 159 159 ? A -44.56022 -14.94930 -17.06823 1 1 A THR 64.767 1 +ATOM 1219 C CA . THR 159 159 ? A -43.76999 -14.98086 -18.29239 1 1 A THR 64.767 +1 +ATOM 1220 C C . THR 159 159 ? A -42.28858 -14.75859 -18.03398 1 1 A THR 64.767 1 +ATOM 1221 O O . THR 159 159 ? A -41.46886 -15.03501 -18.91169 1 1 A THR 64.767 1 +ATOM 1222 C CB . THR 159 159 ? A -44.27701 -13.92157 -19.27645 1 1 A THR 64.767 +1 +ATOM 1223 O OG1 . THR 159 159 ? A -44.22462 -12.63297 -18.65633 1 1 A THR 64.767 +1 +ATOM 1224 C CG2 . THR 159 159 ? A -45.71046 -14.21586 -19.67672 1 1 A THR 64.767 +1 +ATOM 1225 N N . LYS 160 160 ? A -41.93089 -14.26018 -16.86850 1 1 A LYS 59.667 1 +ATOM 1226 C CA . LYS 160 160 ? A -40.54240 -13.98391 -16.53060 1 1 A LYS 59.667 +1 +ATOM 1227 C C . LYS 160 160 ? A -40.04338 -14.86447 -15.39950 1 1 A LYS 59.667 1 +ATOM 1228 O O . LYS 160 160 ? A -39.04292 -14.53819 -14.75889 1 1 A LYS 59.667 1 +ATOM 1229 C CB . LYS 160 160 ? A -40.36773 -12.51287 -16.14961 1 1 A LYS 59.667 +1 +ATOM 1230 C CG . LYS 160 160 ? A -40.84923 -11.53945 -17.19825 1 1 A LYS 59.667 +1 +ATOM 1231 C CD . LYS 160 160 ? A -40.04714 -11.64862 -18.48574 1 1 A LYS 59.667 +1 +ATOM 1232 C CE . LYS 160 160 ? A -40.47303 -10.60347 -19.50021 1 1 A LYS 59.667 +1 +ATOM 1233 N NZ . LYS 160 160 ? A -39.73654 -10.72501 -20.78108 1 1 A LYS 59.667 +1 +ATOM 1234 N N . LYS 161 161 ? A -40.69838 -15.95933 -15.14260 1 1 A LYS 54.956 1 +ATOM 1235 C CA . LYS 161 161 ? A -40.30437 -16.83130 -14.04692 1 1 A LYS 54.956 +1 +ATOM 1236 C C . LYS 161 161 ? A -38.96046 -17.50316 -14.28295 1 1 A LYS 54.956 1 +ATOM 1237 O O . LYS 161 161 ? A -38.34583 -17.99289 -13.33310 1 1 A LYS 54.956 1 +ATOM 1238 C CB . LYS 161 161 ? A -41.37651 -17.89844 -13.80516 1 1 A LYS 54.956 +1 +ATOM 1239 C CG . LYS 161 161 ? A -41.57027 -18.85254 -14.97027 1 1 A LYS 54.956 +1 +ATOM 1240 C CD . LYS 161 161 ? A -42.66097 -19.87432 -14.66539 1 1 A LYS 54.956 +1 +ATOM 1241 C CE . LYS 161 161 ? A -42.84840 -20.85491 -15.80964 1 1 A LYS 54.956 +1 +ATOM 1242 N NZ . LYS 161 161 ? A -43.89220 -21.86672 -15.50254 1 1 A LYS 54.956 +1 +ATOM 1243 N N . ASP 162 162 ? A -38.49846 -17.52958 -15.50671 1 1 A ASP 53.395 1 +ATOM 1244 C CA . ASP 162 162 ? A -37.22911 -18.16054 -15.82627 1 1 A ASP 53.395 +1 +ATOM 1245 C C . ASP 162 162 ? A -36.03413 -17.24013 -15.61444 1 1 A ASP 53.395 1 +ATOM 1246 O O . ASP 162 162 ? A -34.89174 -17.68001 -15.77323 1 1 A ASP 53.395 1 +ATOM 1247 C CB . ASP 162 162 ? A -37.23542 -18.65797 -17.27468 1 1 A ASP 53.395 +1 +ATOM 1248 C CG . ASP 162 162 ? A -38.27062 -19.73210 -17.50768 1 1 A ASP 53.395 +1 +ATOM 1249 O OD1 . ASP 162 162 ? A -38.59634 -20.47233 -16.56786 1 1 A ASP 53.395 +1 +ATOM 1250 O OD2 . ASP 162 162 ? A -38.76467 -19.82414 -18.65038 1 1 A ASP 53.395 +1 +ATOM 1251 N N . PHE 163 163 ? A -36.28090 -15.98790 -15.25807 1 1 A PHE 51.666 1 +ATOM 1252 C CA . PHE 163 163 ? A -35.18015 -15.05179 -15.09689 1 1 A PHE 51.666 +1 +ATOM 1253 C C . PHE 163 163 ? A -34.23857 -15.45811 -13.97603 1 1 A PHE 51.666 1 +ATOM 1254 O O . PHE 163 163 ? A -33.03178 -15.23547 -14.05931 1 1 A PHE 51.666 1 +ATOM 1255 C CB . PHE 163 163 ? A -35.71804 -13.64609 -14.83479 1 1 A PHE 51.666 +1 +ATOM 1256 C CG . PHE 163 163 ? A -36.13660 -12.95569 -16.10552 1 1 A PHE 51.666 +1 +ATOM 1257 C CD1 . PHE 163 163 ? A -36.13845 -13.62685 -17.31592 1 1 A PHE 51.666 +1 +ATOM 1258 C CD2 . PHE 163 163 ? A -36.50758 -11.61668 -16.09640 1 1 A PHE 51.666 +1 +ATOM 1259 C CE1 . PHE 163 163 ? A -36.51827 -12.98582 -18.47688 1 1 A PHE 51.666 +1 +ATOM 1260 C CE2 . PHE 163 163 ? A -36.88240 -10.97255 -17.24708 1 1 A PHE 51.666 +1 +ATOM 1261 C CZ . PHE 163 163 ? A -36.89737 -11.65978 -18.44419 1 1 A PHE 51.666 +1 +ATOM 1262 N N . PHE 164 164 ? A -34.76498 -16.04307 -12.92293 1 1 A PHE 47.947 1 +ATOM 1263 C CA . PHE 164 164 ? A -33.97134 -16.37358 -11.75353 1 1 A PHE 47.947 +1 +ATOM 1264 C C . PHE 164 164 ? A -33.74342 -17.86862 -11.61412 1 1 A PHE 47.947 1 +ATOM 1265 O O . PHE 164 164 ? A -33.52851 -18.36327 -10.50524 1 1 A PHE 47.947 1 +ATOM 1266 C CB . PHE 164 164 ? A -34.63801 -15.83273 -10.48854 1 1 A PHE 47.947 +1 +ATOM 1267 C CG . PHE 164 164 ? A -34.70336 -14.33145 -10.46500 1 1 A PHE 47.947 +1 +ATOM 1268 C CD1 . PHE 164 164 ? A -33.78315 -13.56495 -11.16537 1 1 A PHE 47.947 +1 +ATOM 1269 C CD2 . PHE 164 164 ? A -35.68163 -13.68012 -9.73009 1 1 A PHE 47.947 +1 +ATOM 1270 C CE1 . PHE 164 164 ? A -33.84950 -12.18508 -11.14968 1 1 A PHE 47.947 +1 +ATOM 1271 C CE2 . PHE 164 164 ? A -35.75203 -12.30717 -9.70447 1 1 A PHE 47.947 +1 +ATOM 1272 C CZ . PHE 164 164 ? A -34.83829 -11.56114 -10.41578 1 1 A PHE 47.947 +1 +ATOM 1273 N N . GLN 165 165 ? A -33.79294 -18.59431 -12.71175 1 1 A GLN 48.529 1 +ATOM 1274 C CA . GLN 165 165 ? A -33.46621 -20.00967 -12.65709 1 1 A GLN 48.529 +1 +ATOM 1275 C C . GLN 165 165 ? A -32.00644 -20.22530 -12.28113 1 1 A GLN 48.529 1 +ATOM 1276 O O . GLN 165 165 ? A -31.68451 -21.15364 -11.53217 1 1 A GLN 48.529 1 +ATOM 1277 C CB . GLN 165 165 ? A -33.77046 -20.68298 -13.99074 1 1 A GLN 48.529 +1 +ATOM 1278 C CG . GLN 165 165 ? A -35.24697 -20.86971 -14.26864 1 1 A GLN 48.529 +1 +ATOM 1279 C CD . GLN 165 165 ? A -35.49673 -21.60520 -15.56744 1 1 A GLN 48.529 +1 +ATOM 1280 O OE1 . GLN 165 165 ? A -34.61854 -21.68321 -16.42457 1 1 A GLN 48.529 +1 +ATOM 1281 N NE2 . GLN 165 165 ? A -36.69289 -22.14783 -15.71536 1 1 A GLN 48.529 +1 +ATOM 1282 N N . SER 166 166 ? A -31.13841 -19.39518 -12.78381 1 1 A SER 48.677 1 +ATOM 1283 C CA . SER 166 166 ? A -29.73314 -19.46754 -12.43044 1 1 A SER 48.677 +1 +ATOM 1284 C C . SER 166 166 ? A -29.50190 -18.72340 -11.11782 1 1 A SER 48.677 1 +ATOM 1285 O O . SER 166 166 ? A -30.00849 -17.61871 -10.94190 1 1 A SER 48.677 1 +ATOM 1286 C CB . SER 166 166 ? A -28.85686 -18.87214 -13.53096 1 1 A SER 48.677 +1 +ATOM 1287 O OG . SER 166 166 ? A -27.48791 -18.94090 -13.18063 1 1 A SER 48.677 +1 +ATOM 1288 N N . PRO 167 167 ? A -28.73247 -19.30788 -10.19661 1 1 A PRO 44.875 1 +ATOM 1289 C CA . PRO 167 167 ? A -28.53292 -18.67317 -8.89543 1 1 A PRO 44.875 1 +ATOM 1290 C C . PRO 167 167 ? A -27.93034 -17.27679 -8.96109 1 1 A PRO 44.875 1 +ATOM 1291 O O . PRO 167 167 ? A -28.39060 -16.39010 -8.23417 1 1 A PRO 44.875 1 +ATOM 1292 C CB . PRO 167 167 ? A -27.60347 -19.64982 -8.17001 1 1 A PRO 44.875 1 +ATOM 1293 C CG . PRO 167 167 ? A -27.86158 -20.96609 -8.81410 1 1 A PRO 44.875 1 +ATOM 1294 C CD . PRO 167 167 ? A -28.12093 -20.65171 -10.25796 1 1 A PRO 44.875 +1 +ATOM 1295 N N . PRO 168 168 ? A -26.92028 -17.04014 -9.77563 1 1 A PRO 46.950 1 +ATOM 1296 C CA . PRO 168 168 ? A -26.35109 -15.69262 -9.79472 1 1 A PRO 46.950 1 +ATOM 1297 C C . PRO 168 168 ? A -27.28769 -14.70454 -10.46430 1 1 A PRO 46.950 1 +ATOM 1298 O O . PRO 168 168 ? A -27.65958 -14.86456 -11.62173 1 1 A PRO 46.950 1 +ATOM 1299 C CB . PRO 168 168 ? A -25.05607 -15.85961 -10.58924 1 1 A PRO 46.950 +1 +ATOM 1300 C CG . PRO 168 168 ? A -25.29709 -17.05263 -11.44857 1 1 A PRO 46.950 +1 +ATOM 1301 C CD . PRO 168 168 ? A -26.18749 -17.96597 -10.65036 1 1 A PRO 46.950 +1 +ATOM 1302 N N . LEU 169 169 ? A -27.66362 -13.66090 -9.71434 1 1 A LEU 48.894 1 +ATOM 1303 C CA . LEU 169 169 ? A -28.47914 -12.59196 -10.25669 1 1 A LEU 48.894 +1 +ATOM 1304 C C . LEU 169 169 ? A -27.63508 -11.53977 -10.95454 1 1 A LEU 48.894 1 +ATOM 1305 O O . LEU 169 169 ? A -28.05052 -10.96767 -11.96301 1 1 A LEU 48.894 1 +ATOM 1306 C CB . LEU 169 169 ? A -29.30720 -11.93621 -9.15284 1 1 A LEU 48.894 1 +ATOM 1307 C CG . LEU 169 169 ? A -30.33487 -12.82624 -8.46344 1 1 A LEU 48.894 1 +ATOM 1308 C CD1 . LEU 169 169 ? A -31.02041 -12.06463 -7.33767 1 1 A LEU 48.894 +1 +ATOM 1309 C CD2 . LEU 169 169 ? A -31.34988 -13.33202 -9.47432 1 1 A LEU 48.894 +1 +ATOM 1310 N N . HIS 170 170 ? A -26.46584 -11.27125 -10.41617 1 1 A HIS 48.294 1 +ATOM 1311 C CA . HIS 170 170 ? A -25.56147 -10.28574 -10.98392 1 1 A HIS 48.294 +1 +ATOM 1312 C C . HIS 170 170 ? A -24.14753 -10.83862 -10.95944 1 1 A HIS 48.294 1 +ATOM 1313 O O . HIS 170 170 ? A -23.74417 -11.50995 -10.01107 1 1 A HIS 48.294 1 +ATOM 1314 C CB . HIS 170 170 ? A -25.60985 -8.96720 -10.20751 1 1 A HIS 48.294 1 +ATOM 1315 C CG . HIS 170 170 ? A -26.97802 -8.36117 -10.15025 1 1 A HIS 48.294 1 +ATOM 1316 N ND1 . HIS 170 170 ? A -27.56636 -7.74317 -11.22408 1 1 A HIS 48.294 +1 +ATOM 1317 C CD2 . HIS 170 170 ? A -27.86149 -8.28992 -9.12530 1 1 A HIS 48.294 1 +ATOM 1318 C CE1 . HIS 170 170 ? A -28.76771 -7.31331 -10.86293 1 1 A HIS 48.294 +1 +ATOM 1319 N NE2 . HIS 170 170 ? A -28.97480 -7.63037 -9.59777 1 1 A HIS 48.294 1 +ATOM 1320 N N . GLU 171 171 ? A -23.41044 -10.54793 -11.99325 1 1 A GLU 46.388 1 +ATOM 1321 C CA . GLU 171 171 ? A -22.02160 -10.96064 -12.09092 1 1 A GLU 46.388 +1 +ATOM 1322 C C . GLU 171 171 ? A -21.10831 -9.78429 -11.78632 1 1 A GLU 46.388 1 +ATOM 1323 O O . GLU 171 171 ? A -21.52180 -8.62944 -11.87812 1 1 A GLU 46.388 1 +ATOM 1324 C CB . GLU 171 171 ? A -21.72050 -11.51447 -13.48430 1 1 A GLU 46.388 +1 +ATOM 1325 C CG . GLU 171 171 ? A -22.46408 -12.79681 -13.80496 1 1 A GLU 46.388 +1 +ATOM 1326 C CD . GLU 171 171 ? A -22.10051 -13.35534 -15.16253 1 1 A GLU 46.388 +1 +ATOM 1327 O OE1 . GLU 171 171 ? A -21.34079 -12.69296 -15.89730 1 1 A GLU 46.388 +1 +ATOM 1328 O OE2 . GLU 171 171 ? A -22.57310 -14.45633 -15.49107 1 1 A GLU 46.388 +1 +ATOM 1329 N N . PRO 172 172 ? A -19.87735 -10.06458 -11.40992 1 1 A PRO 42.883 1 +ATOM 1330 C CA . PRO 172 172 ? A -18.94588 -8.96744 -11.16291 1 1 A PRO 42.883 1 +ATOM 1331 C C . PRO 172 172 ? A -18.86073 -8.03513 -12.36204 1 1 A PRO 42.883 1 +ATOM 1332 O O . PRO 172 172 ? A -18.88455 -8.47334 -13.51076 1 1 A PRO 42.883 1 +ATOM 1333 C CB . PRO 172 172 ? A -17.61979 -9.67840 -10.90373 1 1 A PRO 42.883 1 +ATOM 1334 C CG . PRO 172 172 ? A -18.00885 -11.02903 -10.40338 1 1 A PRO 42.883 +1 +ATOM 1335 C CD . PRO 172 172 ? A -19.28084 -11.37747 -11.12896 1 1 A PRO 42.883 +1 +ATOM 1336 N N . ALA 173 173 ? A -18.76239 -6.74949 -12.06673 1 1 A ALA 43.303 1 +ATOM 1337 C CA . ALA 173 173 ? A -18.80167 -5.75132 -13.12205 1 1 A ALA 43.303 1 +ATOM 1338 C C . ALA 173 173 ? A -17.66355 -5.92575 -14.11842 1 1 A ALA 43.303 1 +ATOM 1339 O O . ALA 173 173 ? A -17.84749 -5.72006 -15.31804 1 1 A ALA 43.303 1 +ATOM 1340 C CB . ALA 173 173 ? A -18.76467 -4.35116 -12.50935 1 1 A ALA 43.303 1 +ATOM 1341 N N . ASN 174 174 ? A -16.49745 -6.28396 -13.63425 1 1 A ASN 43.106 1 +ATOM 1342 C CA . ASN 174 174 ? A -15.32361 -6.41897 -14.47762 1 1 A ASN 43.106 1 +ATOM 1343 C C . ASN 174 174 ? A -15.02899 -7.86205 -14.84465 1 1 A ASN 43.106 1 +ATOM 1344 O O . ASN 174 174 ? A -13.95589 -8.15466 -15.37529 1 1 A ASN 43.106 1 +ATOM 1345 C CB . ASN 174 174 ? A -14.10443 -5.80921 -13.78553 1 1 A ASN 43.106 1 +ATOM 1346 C CG . ASN 174 174 ? A -14.27113 -4.32480 -13.55044 1 1 A ASN 43.106 1 +ATOM 1347 O OD1 . ASN 174 174 ? A -14.96869 -3.64372 -14.29419 1 1 A ASN 43.106 +1 +ATOM 1348 N ND2 . ASN 174 174 ? A -13.61665 -3.81850 -12.51582 1 1 A ASN 43.106 +1 +ATOM 1349 N N . MET 175 175 ? A -15.95835 -8.76604 -14.59590 1 1 A MET 40.575 1 +ATOM 1350 C CA . MET 175 175 ? A -15.74721 -10.17334 -14.90348 1 1 A MET 40.575 +1 +ATOM 1351 C C . MET 175 175 ? A -16.22442 -10.46090 -16.31453 1 1 A MET 40.575 1 +ATOM 1352 O O . MET 175 175 ? A -17.40001 -10.28905 -16.62897 1 1 A MET 40.575 1 +ATOM 1353 C CB . MET 175 175 ? A -16.48594 -11.05380 -13.90170 1 1 A MET 40.575 +1 +ATOM 1354 C CG . MET 175 175 ? A -16.26230 -12.54522 -14.13004 1 1 A MET 40.575 +1 +ATOM 1355 S SD . MET 175 175 ? A -14.53130 -13.00285 -13.91193 1 1 A MET 40.575 +1 +ATOM 1356 C CE . MET 175 175 ? A -14.28966 -12.55328 -12.19463 1 1 A MET 40.575 +1 +ATOM 1357 N N . THR 176 176 ? A -15.32338 -10.91598 -17.14787 1 1 A THR 40.567 1 +ATOM 1358 C CA . THR 176 176 ? A -15.63844 -11.23412 -18.53006 1 1 A THR 40.567 +1 +ATOM 1359 C C . THR 176 176 ? A -15.50655 -12.72171 -18.83632 1 1 A THR 40.567 1 +ATOM 1360 O O . THR 176 176 ? A -15.92880 -13.16724 -19.90430 1 1 A THR 40.567 1 +ATOM 1361 C CB . THR 176 176 ? A -14.73322 -10.45151 -19.48898 1 1 A THR 40.567 +1 +ATOM 1362 O OG1 . THR 176 176 ? A -13.36801 -10.79720 -19.24004 1 1 A THR 40.567 +1 +ATOM 1363 C CG2 . THR 176 176 ? A -14.91721 -8.95455 -19.29370 1 1 A THR 40.567 +1 +ATOM 1364 N N . THR 177 177 ? A -14.94117 -13.48305 -17.94246 1 1 A THR 41.787 1 +ATOM 1365 C CA . THR 177 177 ? A -14.74685 -14.90473 -18.17433 1 1 A THR 41.787 +1 +ATOM 1366 C C . THR 177 177 ? A -16.05835 -15.65975 -17.98498 1 1 A THR 41.787 1 +ATOM 1367 O O . THR 177 177 ? A -17.01176 -15.15879 -17.38912 1 1 A THR 41.787 1 +ATOM 1368 C CB . THR 177 177 ? A -13.68243 -15.47948 -17.23497 1 1 A THR 41.787 +1 +ATOM 1369 O OG1 . THR 177 177 ? A -14.08821 -15.26499 -15.87869 1 1 A THR 41.787 +1 +ATOM 1370 C CG2 . THR 177 177 ? A -12.34574 -14.79371 -17.46275 1 1 A THR 41.787 +1 +ATOM 1371 N N . ASP 178 178 ? A -16.09177 -16.86273 -18.49297 1 1 A ASP 45.732 1 +ATOM 1372 C CA . ASP 178 178 ? A -17.26904 -17.70946 -18.35233 1 1 A ASP 45.732 +1 +ATOM 1373 C C . ASP 178 178 ? A -17.50873 -18.01135 -16.88067 1 1 A ASP 45.732 1 +ATOM 1374 O O . ASP 178 178 ? A -16.59410 -18.42172 -16.17382 1 1 A ASP 45.732 1 +ATOM 1375 C CB . ASP 178 178 ? A -17.06719 -19.00274 -19.14019 1 1 A ASP 45.732 +1 +ATOM 1376 C CG . ASP 178 178 ? A -18.33383 -19.83171 -19.25606 1 1 A ASP 45.732 +1 +ATOM 1377 O OD1 . ASP 178 178 ? A -19.15645 -19.82596 -18.30989 1 1 A ASP 45.732 +1 +ATOM 1378 O OD2 . ASP 178 178 ? A -18.51312 -20.49246 -20.29799 1 1 A ASP 45.732 +1 +ATOM 1379 N N . PRO 179 179 ? A -18.73226 -17.80414 -16.40891 1 1 A PRO 46.815 1 +ATOM 1380 C CA . PRO 179 179 ? A -19.00625 -18.08826 -14.99736 1 1 A PRO 46.815 +1 +ATOM 1381 C C . PRO 179 179 ? A -18.80447 -19.55068 -14.62437 1 1 A PRO 46.815 1 +ATOM 1382 O O . PRO 179 179 ? A -18.56130 -19.84596 -13.44985 1 1 A PRO 46.815 1 +ATOM 1383 C CB . PRO 179 179 ? A -20.47053 -17.66688 -14.83368 1 1 A PRO 46.815 +1 +ATOM 1384 C CG . PRO 179 179 ? A -21.03137 -17.67455 -16.21040 1 1 A PRO 46.815 +1 +ATOM 1385 C CD . PRO 179 179 ? A -19.90690 -17.29203 -17.12017 1 1 A PRO 46.815 +1 +ATOM 1386 N N . SER 180 180 ? A -18.89914 -20.44763 -15.56623 1 1 A SER 48.835 1 +ATOM 1387 C CA . SER 180 180 ? A -18.65625 -21.85232 -15.29016 1 1 A SER 48.835 +1 +ATOM 1388 C C . SER 180 180 ? A -17.17898 -22.14918 -15.07254 1 1 A SER 48.835 1 +ATOM 1389 O O . SER 180 180 ? A -16.84185 -23.20631 -14.53466 1 1 A SER 48.835 1 +ATOM 1390 C CB . SER 180 180 ? A -19.18514 -22.72016 -16.43478 1 1 A SER 48.835 +1 +ATOM 1391 O OG . SER 180 180 ? A -18.48028 -22.47484 -17.63006 1 1 A SER 48.835 +1 +ATOM 1392 N N . SER 181 181 ? A -16.31372 -21.23536 -15.47483 1 1 A SER 43.294 1 +ATOM 1393 C CA . SER 181 181 ? A -14.88677 -21.41299 -15.28579 1 1 A SER 43.294 +1 +ATOM 1394 C C . SER 181 181 ? A -14.48978 -21.00093 -13.87454 1 1 A SER 43.294 1 +ATOM 1395 O O . SER 181 181 ? A -14.96874 -19.99886 -13.35064 1 1 A SER 43.294 1 +ATOM 1396 C CB . SER 181 181 ? A -14.09273 -20.59526 -16.30106 1 1 A SER 43.294 +1 +ATOM 1397 O OG . SER 181 181 ? A -12.70045 -20.70738 -16.06425 1 1 A SER 43.294 +1 +ATOM 1398 N N . TYR 182 182 ? A -13.60371 -21.76006 -13.27526 1 1 A TYR 43.313 1 +ATOM 1399 C CA . TYR 182 182 ? A -13.12503 -21.46923 -11.92890 1 1 A TYR 43.313 +1 +ATOM 1400 C C . TYR 182 182 ? A -11.85538 -20.63316 -11.93309 1 1 A TYR 43.313 1 +ATOM 1401 O O . TYR 182 182 ? A -11.27513 -20.38593 -10.87141 1 1 A TYR 43.313 1 +ATOM 1402 C CB . TYR 182 182 ? A -12.88869 -22.77420 -11.16326 1 1 A TYR 43.313 +1 +ATOM 1403 C CG . TYR 182 182 ? A -14.14238 -23.59375 -10.99469 1 1 A TYR 43.313 +1 +ATOM 1404 C CD1 . TYR 182 182 ? A -15.04009 -23.31670 -9.96915 1 1 A TYR 43.313 +1 +ATOM 1405 C CD2 . TYR 182 182 ? A -14.43364 -24.63776 -11.86483 1 1 A TYR 43.313 +1 +ATOM 1406 C CE1 . TYR 182 182 ? A -16.19383 -24.06531 -9.81087 1 1 A TYR 43.313 +1 +ATOM 1407 C CE2 . TYR 182 182 ? A -15.58757 -25.38927 -11.71512 1 1 A TYR 43.313 +1 +ATOM 1408 C CZ . TYR 182 182 ? A -16.46598 -25.10235 -10.68405 1 1 A TYR 43.313 +1 +ATOM 1409 O OH . TYR 182 182 ? A -17.60654 -25.84104 -10.53056 1 1 A TYR 43.313 +1 +ATOM 1410 N N . TYR 183 183 ? A -11.42903 -20.18568 -13.09362 1 1 A TYR 44.322 1 +ATOM 1411 C CA . TYR 183 183 ? A -10.22794 -19.36664 -13.17146 1 1 A TYR 44.322 +1 +ATOM 1412 C C . TYR 183 183 ? A -10.43940 -17.97839 -12.59708 1 1 A TYR 44.322 1 +ATOM 1413 O O . TYR 183 183 ? A -9.47450 -17.30873 -12.21625 1 1 A TYR 44.322 1 +ATOM 1414 C CB . TYR 183 183 ? A -9.76836 -19.24920 -14.62534 1 1 A TYR 44.322 1 +ATOM 1415 C CG . TYR 183 183 ? A -9.42534 -20.57597 -15.25180 1 1 A TYR 44.322 1 +ATOM 1416 C CD1 . TYR 183 183 ? A -8.84106 -21.60062 -14.50985 1 1 A TYR 44.322 +1 +ATOM 1417 C CD2 . TYR 183 183 ? A -9.67605 -20.81117 -16.60198 1 1 A TYR 44.322 +1 +ATOM 1418 C CE1 . TYR 183 183 ? A -8.52561 -22.81792 -15.09080 1 1 A TYR 44.322 +1 +ATOM 1419 C CE2 . TYR 183 183 ? A -9.36067 -22.01779 -17.19591 1 1 A TYR 44.322 +1 +ATOM 1420 C CZ . TYR 183 183 ? A -8.78611 -23.01580 -16.43480 1 1 A TYR 44.322 1 +ATOM 1421 O OH . TYR 183 183 ? A -8.46742 -24.21520 -17.01653 1 1 A TYR 44.322 1 +ATOM 1422 N N . HIS 184 184 ? A -11.67780 -17.52833 -12.52189 1 1 A HIS 52.095 1 +ATOM 1423 C CA . HIS 184 184 ? A -11.95623 -16.17627 -12.07300 1 1 A HIS 52.095 +1 +ATOM 1424 C C . HIS 184 184 ? A -11.86744 -16.02049 -10.56023 1 1 A HIS 52.095 1 +ATOM 1425 O O . HIS 184 184 ? A -11.77846 -14.89044 -10.06864 1 1 A HIS 52.095 1 +ATOM 1426 C CB . HIS 184 184 ? A -13.33540 -15.71290 -12.56348 1 1 A HIS 52.095 +1 +ATOM 1427 C CG . HIS 184 184 ? A -14.46692 -16.56243 -12.04820 1 1 A HIS 52.095 +1 +ATOM 1428 N ND1 . HIS 184 184 ? A -15.05265 -16.35649 -10.82470 1 1 A HIS 52.095 +1 +ATOM 1429 C CD2 . HIS 184 184 ? A -15.11996 -17.59551 -12.62288 1 1 A HIS 52.095 +1 +ATOM 1430 C CE1 . HIS 184 184 ? A -16.01788 -17.23487 -10.64058 1 1 A HIS 52.095 +1 +ATOM 1431 N NE2 . HIS 184 184 ? A -16.08261 -18.00821 -11.72697 1 1 A HIS 52.095 +1 +ATOM 1432 N N . THR 185 185 ? A -11.90623 -17.09972 -9.81291 1 1 A THR 73.781 1 +ATOM 1433 C CA . THR 185 185 ? A -11.88769 -17.02866 -8.35717 1 1 A THR 73.781 1 +ATOM 1434 C C . THR 185 185 ? A -10.45044 -16.97077 -7.85426 1 1 A THR 73.781 1 +ATOM 1435 O O . THR 185 185 ? A -9.62270 -17.80033 -8.22375 1 1 A THR 73.781 1 +ATOM 1436 C CB . THR 185 185 ? A -12.60310 -18.23295 -7.73882 1 1 A THR 73.781 1 +ATOM 1437 O OG1 . THR 185 185 ? A -13.96218 -18.25241 -8.17657 1 1 A THR 73.781 +1 +ATOM 1438 C CG2 . THR 185 185 ? A -12.56645 -18.15519 -6.22390 1 1 A THR 73.781 +1 +ATOM 1439 N N . VAL 186 186 ? A -10.18791 -15.99105 -7.01041 1 1 A VAL 82.919 1 +ATOM 1440 C CA . VAL 186 186 ? A -8.86911 -15.80352 -6.42234 1 1 A VAL 82.919 1 +ATOM 1441 C C . VAL 186 186 ? A -8.97528 -15.97420 -4.91415 1 1 A VAL 82.919 1 +ATOM 1442 O O . VAL 186 186 ? A -9.80463 -15.33580 -4.26695 1 1 A VAL 82.919 1 +ATOM 1443 C CB . VAL 186 186 ? A -8.28907 -14.41630 -6.76068 1 1 A VAL 82.919 1 +ATOM 1444 C CG1 . VAL 186 186 ? A -6.93307 -14.23325 -6.09513 1 1 A VAL 82.919 1 +ATOM 1445 C CG2 . VAL 186 186 ? A -8.18123 -14.24564 -8.27006 1 1 A VAL 82.919 1 +ATOM 1446 N N . THR 187 187 ? A -8.13939 -16.82569 -4.36273 1 1 A THR 88.692 1 +ATOM 1447 C CA . THR 187 187 ? A -8.12729 -17.08083 -2.92912 1 1 A THR 88.692 1 +ATOM 1448 C C . THR 187 187 ? A -6.96261 -16.34081 -2.28648 1 1 A THR 88.692 1 +ATOM 1449 O O . THR 187 187 ? A -5.81932 -16.48116 -2.71169 1 1 A THR 88.692 1 +ATOM 1450 C CB . THR 187 187 ? A -8.01341 -18.57802 -2.63534 1 1 A THR 88.692 1 +ATOM 1451 O OG1 . THR 187 187 ? A -9.14121 -19.26500 -3.19441 1 1 A THR 88.692 1 +ATOM 1452 C CG2 . THR 187 187 ? A -7.98688 -18.82668 -1.13489 1 1 A THR 88.692 1 +ATOM 1453 N N . LEU 188 188 ? A -7.27414 -15.55909 -1.26639 1 1 A LEU 91.697 1 +ATOM 1454 C CA . LEU 188 188 ? A -6.27963 -14.81646 -0.50760 1 1 A LEU 91.697 1 +ATOM 1455 C C . LEU 188 188 ? A -6.20282 -15.39230 0.89884 1 1 A LEU 91.697 1 +ATOM 1456 O O . LEU 188 188 ? A -7.21242 -15.47532 1.59408 1 1 A LEU 91.697 1 +ATOM 1457 C CB . LEU 188 188 ? A -6.63328 -13.33040 -0.45547 1 1 A LEU 91.697 1 +ATOM 1458 C CG . LEU 188 188 ? A -6.85753 -12.64250 -1.80141 1 1 A LEU 91.697 1 +ATOM 1459 C CD1 . LEU 188 188 ? A -7.32294 -11.20869 -1.60097 1 1 A LEU 91.697 1 +ATOM 1460 C CD2 . LEU 188 188 ? A -5.58910 -12.68430 -2.63107 1 1 A LEU 91.697 1 +ATOM 1461 N N . ASN 189 189 ? A -5.00705 -15.77739 1.30457 1 1 A ASN 93.106 1 +ATOM 1462 C CA . ASN 189 189 ? A -4.81243 -16.41329 2.59730 1 1 A ASN 93.106 1 +ATOM 1463 C C . ASN 189 189 ? A -4.35356 -15.40272 3.63515 1 1 A ASN 93.106 1 +ATOM 1464 O O . ASN 189 189 ? A -3.51313 -14.54878 3.35914 1 1 A ASN 93.106 1 +ATOM 1465 C CB . ASN 189 189 ? A -3.79458 -17.55095 2.49314 1 1 A ASN 93.106 1 +ATOM 1466 C CG . ASN 189 189 ? A -4.26395 -18.65678 1.57385 1 1 A ASN 93.106 1 +ATOM 1467 O OD1 . ASN 189 189 ? A -5.15810 -19.42541 1.92038 1 1 A ASN 93.106 1 +ATOM 1468 N ND2 . ASN 189 189 ? A -3.64957 -18.73899 0.40077 1 1 A ASN 93.106 1 +ATOM 1469 N N . TYR 190 190 ? A -4.90957 -15.51122 4.82453 1 1 A TYR 93.557 1 +ATOM 1470 C CA . TYR 190 190 ? A -4.57942 -14.62622 5.93111 1 1 A TYR 93.557 1 +ATOM 1471 C C . TYR 190 190 ? A -4.31720 -15.44463 7.18388 1 1 A TYR 93.557 1 +ATOM 1472 O O . TYR 190 190 ? A -4.83849 -16.55008 7.34313 1 1 A TYR 93.557 1 +ATOM 1473 C CB . TYR 190 190 ? A -5.70701 -13.62549 6.20909 1 1 A TYR 93.557 1 +ATOM 1474 C CG . TYR 190 190 ? A -6.12641 -12.80914 5.01749 1 1 A TYR 93.557 1 +ATOM 1475 C CD1 . TYR 190 190 ? A -7.08305 -13.29065 4.13606 1 1 A TYR 93.557 1 +ATOM 1476 C CD2 . TYR 190 190 ? A -5.58738 -11.55413 4.77868 1 1 A TYR 93.557 1 +ATOM 1477 C CE1 . TYR 190 190 ? A -7.48253 -12.54590 3.04091 1 1 A TYR 93.557 1 +ATOM 1478 C CE2 . TYR 190 190 ? A -5.98235 -10.79970 3.68775 1 1 A TYR 93.557 1 +ATOM 1479 C CZ . TYR 190 190 ? A -6.93149 -11.29907 2.81628 1 1 A TYR 93.557 1 +ATOM 1480 O OH . TYR 190 190 ? A -7.33507 -10.56405 1.73211 1 1 A TYR 93.557 1 +ATOM 1481 N N . VAL 191 191 ? A -3.52004 -14.88216 8.07900 1 1 A VAL 91.211 1 +ATOM 1482 C CA . VAL 191 191 ? A -3.25560 -15.47511 9.37832 1 1 A VAL 91.211 1 +ATOM 1483 C C . VAL 191 191 ? A -3.62826 -14.45635 10.44198 1 1 A VAL 91.211 1 +ATOM 1484 O O . VAL 191 191 ? A -3.19757 -13.30482 10.38785 1 1 A VAL 91.211 1 +ATOM 1485 C CB . VAL 191 191 ? A -1.77885 -15.88534 9.53033 1 1 A VAL 91.211 1 +ATOM 1486 C CG1 . VAL 191 191 ? A -1.53453 -16.46470 10.91826 1 1 A VAL 91.211 1 +ATOM 1487 C CG2 . VAL 191 191 ? A -1.40026 -16.88768 8.44989 1 1 A VAL 91.211 1 +ATOM 1488 N N . ALA 192 192 ? A -4.43482 -14.88012 11.37721 1 1 A ALA 89.328 1 +ATOM 1489 C CA . ALA 192 192 ? A -4.92759 -13.99738 12.42556 1 1 A ALA 89.328 1 +ATOM 1490 C C . ALA 192 192 ? A -4.46363 -14.49153 13.78564 1 1 A ALA 89.328 1 +ATOM 1491 O O . ALA 192 192 ? A -4.49229 -15.69007 14.06505 1 1 A ALA 89.328 1 +ATOM 1492 C CB . ALA 192 192 ? A -6.45297 -13.90987 12.39498 1 1 A ALA 89.328 1 +ATOM 1493 N N . ASP 193 193 ? A -4.04290 -13.55054 14.62311 1 1 A ASP 85.690 1 +ATOM 1494 C CA . ASP 193 193 ? A -3.66482 -13.82229 15.99980 1 1 A ASP 85.690 1 +ATOM 1495 C C . ASP 193 193 ? A -4.53967 -12.98325 16.91968 1 1 A ASP 85.690 1 +ATOM 1496 O O . ASP 193 193 ? A -4.78080 -11.81064 16.65453 1 1 A ASP 85.690 1 +ATOM 1497 C CB . ASP 193 193 ? A -2.18546 -13.50386 16.22828 1 1 A ASP 85.690 1 +ATOM 1498 C CG . ASP 193 193 ? A -1.70994 -13.92175 17.61137 1 1 A ASP 85.690 1 +ATOM 1499 O OD1 . ASP 193 193 ? A -2.40613 -14.71444 18.27458 1 1 A ASP 85.690 1 +ATOM 1500 O OD2 . ASP 193 193 ? A -0.62852 -13.45671 18.02698 1 1 A ASP 85.690 1 +ATOM 1501 N N . ASN 194 194 ? A -5.00659 -13.59144 18.00011 1 1 A ASN 82.773 1 +ATOM 1502 C CA . ASN 194 194 ? A -5.92850 -12.93256 18.91822 1 1 A ASN 82.773 1 +ATOM 1503 C C . ASN 194 194 ? A -7.20588 -12.53066 18.19987 1 1 A ASN 82.773 1 +ATOM 1504 O O . ASN 194 194 ? A -7.70068 -11.40826 18.33833 1 1 A ASN 82.773 1 +ATOM 1505 C CB . ASN 194 194 ? A -5.27116 -11.71661 19.58201 1 1 A ASN 82.773 1 +ATOM 1506 C CG . ASN 194 194 ? A -4.06175 -12.10082 20.40703 1 1 A ASN 82.773 1 +ATOM 1507 O OD1 . ASN 194 194 ? A -4.07992 -13.10814 21.11170 1 1 A ASN 82.773 1 +ATOM 1508 N ND2 . ASN 194 194 ? A -3.01656 -11.29466 20.32639 1 1 A ASN 82.773 1 +ATOM 1509 N N . PHE 195 195 ? A -7.74996 -13.46312 17.42843 1 1 A PHE 84.259 1 +ATOM 1510 C CA . PHE 195 195 ? A -8.94385 -13.20329 16.63815 1 1 A PHE 84.259 1 +ATOM 1511 C C . PHE 195 195 ? A -10.10385 -12.78549 17.53409 1 1 A PHE 84.259 1 +ATOM 1512 O O . PHE 195 195 ? A -10.38798 -13.41578 18.54896 1 1 A PHE 84.259 1 +ATOM 1513 C CB . PHE 195 195 ? A -9.30847 -14.45167 15.84049 1 1 A PHE 84.259 1 +ATOM 1514 C CG . PHE 195 195 ? A -10.46868 -14.27045 14.90697 1 1 A PHE 84.259 1 +ATOM 1515 C CD1 . PHE 195 195 ? A -10.26665 -13.79877 13.61643 1 1 A PHE 84.259 +1 +ATOM 1516 C CD2 . PHE 195 195 ? A -11.75314 -14.58652 15.30794 1 1 A PHE 84.259 +1 +ATOM 1517 C CE1 . PHE 195 195 ? A -11.32256 -13.64193 12.74801 1 1 A PHE 84.259 +1 +ATOM 1518 C CE2 . PHE 195 195 ? A -12.81712 -14.43081 14.44632 1 1 A PHE 84.259 +1 +ATOM 1519 C CZ . PHE 195 195 ? A -12.60512 -13.95803 13.16229 1 1 A PHE 84.259 1 +ATOM 1520 N N . GLY 196 196 ? A -10.76641 -11.71097 17.15056 1 1 A GLY 76.072 1 +ATOM 1521 C CA . GLY 196 196 ? A -11.92746 -11.23482 17.86569 1 1 A GLY 76.072 1 +ATOM 1522 C C . GLY 196 196 ? A -11.66129 -10.19142 18.92593 1 1 A GLY 76.072 1 +ATOM 1523 O O . GLY 196 196 ? A -12.59172 -9.77747 19.61001 1 1 A GLY 76.072 1 +ATOM 1524 N N . THR 197 197 ? A -10.42458 -9.75936 19.07488 1 1 A THR 78.038 1 +ATOM 1525 C CA . THR 197 197 ? A -10.07515 -8.74698 20.05990 1 1 A THR 78.038 1 +ATOM 1526 C C . THR 197 197 ? A -9.56975 -7.48992 19.36789 1 1 A THR 78.038 1 +ATOM 1527 O O . THR 197 197 ? A -9.37701 -7.45532 18.14982 1 1 A THR 78.038 1 +ATOM 1528 C CB . THR 197 197 ? A -9.00638 -9.26941 21.02973 1 1 A THR 78.038 1 +ATOM 1529 O OG1 . THR 197 197 ? A -7.77250 -9.43348 20.32016 1 1 A THR 78.038 1 +ATOM 1530 C CG2 . THR 197 197 ? A -9.41950 -10.61089 21.61329 1 1 A THR 78.038 1 +ATOM 1531 N N . ASN 198 198 ? A -9.35988 -6.45130 20.15881 1 1 A ASN 75.316 1 +ATOM 1532 C CA . ASN 198 198 ? A -8.78599 -5.22936 19.61645 1 1 A ASN 75.316 1 +ATOM 1533 C C . ASN 198 198 ? A -7.32626 -5.39429 19.23722 1 1 A ASN 75.316 1 +ATOM 1534 O O . ASN 198 198 ? A -6.77474 -4.54990 18.52565 1 1 A ASN 75.316 1 +ATOM 1535 C CB . ASN 198 198 ? A -8.93033 -4.08747 20.62343 1 1 A ASN 75.316 1 +ATOM 1536 C CG . ASN 198 198 ? A -10.36884 -3.64881 20.78918 1 1 A ASN 75.316 1 +ATOM 1537 O OD1 . ASN 198 198 ? A -11.19172 -3.84912 19.90009 1 1 A ASN 75.316 1 +ATOM 1538 N ND2 . ASN 198 198 ? A -10.67444 -3.03393 21.91822 1 1 A ASN 75.316 1 +ATOM 1539 N N . MET 199 199 ? A -6.69373 -6.44406 19.70318 1 1 A MET 78.852 1 +ATOM 1540 C CA . MET 199 199 ? A -5.30086 -6.72858 19.39821 1 1 A MET 78.852 1 +ATOM 1541 C C . MET 199 199 ? A -5.14940 -7.73086 18.26608 1 1 A MET 78.852 1 +ATOM 1542 O O . MET 199 199 ? A -4.06116 -8.27124 18.05965 1 1 A MET 78.852 1 +ATOM 1543 C CB . MET 199 199 ? A -4.58418 -7.25202 20.64290 1 1 A MET 78.852 1 +ATOM 1544 C CG . MET 199 199 ? A -4.52440 -6.25998 21.78449 1 1 A MET 78.852 1 +ATOM 1545 S SD . MET 199 199 ? A -3.66823 -6.89763 23.24277 1 1 A MET 78.852 1 +ATOM 1546 C CE . MET 199 199 ? A -3.75107 -5.47942 24.33056 1 1 A MET 78.852 1 +ATOM 1547 N N . THR 200 200 ? A -6.22165 -7.98521 17.54036 1 1 A THR 80.896 1 +ATOM 1548 C CA . THR 200 200 ? A -6.16402 -8.93517 16.43786 1 1 A THR 80.896 1 +ATOM 1549 C C . THR 200 200 ? A -5.12850 -8.48255 15.41807 1 1 A THR 80.896 1 +ATOM 1550 O O . THR 200 200 ? A -5.17928 -7.36090 14.91793 1 1 A THR 80.896 1 +ATOM 1551 C CB . THR 200 200 ? A -7.52826 -9.07185 15.76698 1 1 A THR 80.896 1 +ATOM 1552 O OG1 . THR 200 200 ? A -8.48838 -9.53632 16.72416 1 1 A THR 80.896 1 +ATOM 1553 C CG2 . THR 200 200 ? A -7.44741 -10.06189 14.61245 1 1 A THR 80.896 1 +ATOM 1554 N N . ASN 201 201 ? A -4.20266 -9.35401 15.12313 1 1 A ASN 82.489 1 +ATOM 1555 C CA . ASN 201 201 ? A -3.13086 -9.07365 14.17805 1 1 A ASN 82.489 1 +ATOM 1556 C C . ASN 201 201 ? A -3.34226 -9.90494 12.92424 1 1 A ASN 82.489 1 +ATOM 1557 O O . ASN 201 201 ? A -3.30033 -11.13254 12.97699 1 1 A ASN 82.489 1 +ATOM 1558 C CB . ASN 201 201 ? A -1.76954 -9.38072 14.80051 1 1 A ASN 82.489 1 +ATOM 1559 C CG . ASN 201 201 ? A -0.62757 -9.01191 13.88488 1 1 A ASN 82.489 1 +ATOM 1560 O OD1 . ASN 201 201 ? A -0.79233 -8.22267 12.95147 1 1 A ASN 82.489 1 +ATOM 1561 N ND2 . ASN 201 201 ? A 0.54237 -9.58231 14.14211 1 1 A ASN 82.489 1 +ATOM 1562 N N . PHE 202 202 ? A -3.57890 -9.22947 11.82158 1 1 A PHE 87.651 1 +ATOM 1563 C CA . PHE 202 202 ? A -3.80324 -9.89832 10.54449 1 1 A PHE 87.651 1 +ATOM 1564 C C . PHE 202 202 ? A -2.55049 -9.82546 9.68901 1 1 A PHE 87.651 1 +ATOM 1565 O O . PHE 202 202 ? A -1.91352 -8.77948 9.57930 1 1 A PHE 87.651 1 +ATOM 1566 C CB . PHE 202 202 ? A -4.97496 -9.27137 9.79061 1 1 A PHE 87.651 1 +ATOM 1567 C CG . PHE 202 202 ? A -6.31520 -9.58847 10.38238 1 1 A PHE 87.651 1 +ATOM 1568 C CD1 . PHE 202 202 ? A -6.88949 -8.74422 11.31664 1 1 A PHE 87.651 1 +ATOM 1569 C CD2 . PHE 202 202 ? A -7.00121 -10.72716 10.00189 1 1 A PHE 87.651 1 +ATOM 1570 C CE1 . PHE 202 202 ? A -8.12551 -9.02903 11.86189 1 1 A PHE 87.651 1 +ATOM 1571 C CE2 . PHE 202 202 ? A -8.24023 -11.01945 10.54217 1 1 A PHE 87.651 1 +ATOM 1572 C CZ . PHE 202 202 ? A -8.80427 -10.17138 11.47489 1 1 A PHE 87.651 1 +ATOM 1573 N N . LEU 203 203 ? A -2.21677 -10.93857 9.09206 1 1 A LEU 89.298 1 +ATOM 1574 C CA . LEU 203 203 ? A -1.07787 -11.02593 8.19604 1 1 A LEU 89.298 1 +ATOM 1575 C C . LEU 203 203 ? A -1.51507 -11.66554 6.88923 1 1 A LEU 89.298 1 +ATOM 1576 O O . LEU 203 203 ? A -2.17061 -12.70375 6.88841 1 1 A LEU 89.298 1 +ATOM 1577 C CB . LEU 203 203 ? A 0.05879 -11.83758 8.81476 1 1 A LEU 89.298 1 +ATOM 1578 C CG . LEU 203 203 ? A 0.66765 -11.30616 10.10898 1 1 A LEU 89.298 1 +ATOM 1579 C CD1 . LEU 203 203 ? A 1.69871 -12.27949 10.65401 1 1 A LEU 89.298 1 +ATOM 1580 C CD2 . LEU 203 203 ? A 1.26880 -9.92816 9.89263 1 1 A LEU 89.298 1 +ATOM 1581 N N . PHE 204 204 ? A -1.15736 -11.02557 5.79895 1 1 A PHE 88.768 1 +ATOM 1582 C CA . PHE 204 204 ? A -1.40696 -11.60100 4.48410 1 1 A PHE 88.768 1 +ATOM 1583 C C . PHE 204 204 ? A -0.31323 -12.61409 4.18645 1 1 A PHE 88.768 1 +ATOM 1584 O O . PHE 204 204 ? A 0.86987 -12.27946 4.19765 1 1 A PHE 88.768 1 +ATOM 1585 C CB . PHE 204 204 ? A -1.44339 -10.49640 3.43137 1 1 A PHE 88.768 1 +ATOM 1586 C CG . PHE 204 204 ? A -1.55033 -11.00547 2.01852 1 1 A PHE 88.768 1 +ATOM 1587 C CD1 . PHE 204 204 ? A -2.59915 -11.82395 1.63365 1 1 A PHE 88.768 1 +ATOM 1588 C CD2 . PHE 204 204 ? A -0.60342 -10.64625 1.07065 1 1 A PHE 88.768 1 +ATOM 1589 C CE1 . PHE 204 204 ? A -2.69681 -12.29217 0.33345 1 1 A PHE 88.768 1 +ATOM 1590 C CE2 . PHE 204 204 ? A -0.69592 -11.10558 -0.22712 1 1 A PHE 88.768 1 +ATOM 1591 C CZ . PHE 204 204 ? A -1.74322 -11.92778 -0.59923 1 1 A PHE 88.768 1 +ATOM 1592 N N . GLN 205 205 ? A -0.71502 -13.84248 3.91814 1 1 A GLN 89.778 1 +ATOM 1593 C CA . GLN 205 205 ? A 0.23986 -14.92961 3.75236 1 1 A GLN 89.778 1 +ATOM 1594 C C . GLN 205 205 ? A 0.66969 -15.04317 2.29810 1 1 A GLN 89.778 1 +ATOM 1595 O O . GLN 205 205 ? A -0.14693 -15.32415 1.42021 1 1 A GLN 89.778 1 +ATOM 1596 C CB . GLN 205 205 ? A -0.35043 -16.24998 4.23877 1 1 A GLN 89.778 1 +ATOM 1597 C CG . GLN 205 205 ? A 0.62094 -17.40835 4.16787 1 1 A GLN 89.778 1 +ATOM 1598 C CD . GLN 205 205 ? A 0.04991 -18.68600 4.74834 1 1 A GLN 89.778 1 +ATOM 1599 O OE1 . GLN 205 205 ? A -1.08258 -18.71728 5.21288 1 1 A GLN 89.778 1 +ATOM 1600 N NE2 . GLN 205 205 ? A 0.84134 -19.74717 4.72406 1 1 A GLN 89.778 1 +ATOM 1601 N N . VAL 206 206 ? A 1.94278 -14.81677 2.06179 1 1 A VAL 86.964 1 +ATOM 1602 C CA . VAL 206 206 ? A 2.51109 -14.99070 0.73409 1 1 A VAL 86.964 1 +ATOM 1603 C C . VAL 206 206 ? A 2.98199 -16.42675 0.54830 1 1 A VAL 86.964 1 +ATOM 1604 O O . VAL 206 206 ? A 2.72075 -17.05524 -0.48218 1 1 A VAL 86.964 1 +ATOM 1605 C CB . VAL 206 206 ? A 3.67179 -14.00455 0.50452 1 1 A VAL 86.964 1 +ATOM 1606 C CG1 . VAL 206 206 ? A 4.29099 -14.22497 -0.86360 1 1 A VAL 86.964 1 +ATOM 1607 C CG2 . VAL 206 206 ? A 3.17292 -12.57619 0.64763 1 1 A VAL 86.964 1 +ATOM 1608 N N . ASP 207 207 ? A 3.67426 -16.94357 1.52032 1 1 A ASP 85.167 1 +ATOM 1609 C CA . ASP 207 207 ? A 4.07917 -18.34033 1.56265 1 1 A ASP 85.167 1 +ATOM 1610 C C . ASP 207 207 ? A 4.23780 -18.74021 3.01569 1 1 A ASP 85.167 1 +ATOM 1611 O O . ASP 207 207 ? A 3.82535 -18.00476 3.91959 1 1 A ASP 85.167 1 +ATOM 1612 C CB . ASP 207 207 ? A 5.36511 -18.57835 0.75660 1 1 A ASP 85.167 1 +ATOM 1613 C CG . ASP 207 207 ? A 6.50493 -17.68768 1.21269 1 1 A ASP 85.167 1 +ATOM 1614 O OD1 . ASP 207 207 ? A 6.75326 -17.59769 2.42744 1 1 A ASP 85.167 1 +ATOM 1615 O OD2 . ASP 207 207 ? A 7.16461 -17.09540 0.34072 1 1 A ASP 85.167 1 +ATOM 1616 N N . HIS 208 208 ? A 4.83196 -19.89144 3.25116 1 1 A HIS 84.953 1 +ATOM 1617 C CA . HIS 208 208 ? A 4.92901 -20.39618 4.61170 1 1 A HIS 84.953 1 +ATOM 1618 C C . HIS 208 208 ? A 5.79161 -19.52572 5.51099 1 1 A HIS 84.953 1 +ATOM 1619 O O . HIS 208 208 ? A 5.61345 -19.53485 6.73323 1 1 A HIS 84.953 1 +ATOM 1620 C CB . HIS 208 208 ? A 5.47812 -21.82527 4.60598 1 1 A HIS 84.953 1 +ATOM 1621 C CG . HIS 208 208 ? A 4.53418 -22.81927 3.98175 1 1 A HIS 84.953 1 +ATOM 1622 N ND1 . HIS 208 208 ? A 3.19580 -22.88509 4.30174 1 1 A HIS 84.953 1 +ATOM 1623 C CD2 . HIS 208 208 ? A 4.76159 -23.79275 3.07151 1 1 A HIS 84.953 1 +ATOM 1624 C CE1 . HIS 208 208 ? A 2.64385 -23.85656 3.60359 1 1 A HIS 84.953 1 +ATOM 1625 N NE2 . HIS 208 208 ? A 3.56575 -24.42431 2.85080 1 1 A HIS 84.953 1 +ATOM 1626 N N . LEU 209 209 ? A 6.71047 -18.77064 4.93956 1 1 A LEU 84.332 1 +ATOM 1627 C CA . LEU 209 209 ? A 7.63868 -17.97455 5.72927 1 1 A LEU 84.332 1 +ATOM 1628 C C . LEU 209 209 ? A 7.59517 -16.48910 5.40937 1 1 A LEU 84.332 1 +ATOM 1629 O O . LEU 209 209 ? A 8.31924 -15.71304 6.03678 1 1 A LEU 84.332 1 +ATOM 1630 C CB . LEU 209 209 ? A 9.06836 -18.48647 5.54889 1 1 A LEU 84.332 1 +ATOM 1631 C CG . LEU 209 209 ? A 9.33131 -19.91454 6.01472 1 1 A LEU 84.332 1 +ATOM 1632 C CD1 . LEU 209 209 ? A 10.76358 -20.32253 5.70871 1 1 A LEU 84.332 1 +ATOM 1633 C CD2 . LEU 209 209 ? A 9.02695 -20.05387 7.49849 1 1 A LEU 84.332 1 +ATOM 1634 N N . THR 210 210 ? A 6.77460 -16.07401 4.47047 1 1 A THR 85.738 1 +ATOM 1635 C CA . THR 210 210 ? A 6.70475 -14.67297 4.07427 1 1 A THR 85.738 1 +ATOM 1636 C C . THR 210 210 ? A 5.29327 -14.15633 4.28283 1 1 A THR 85.738 1 +ATOM 1637 O O . THR 210 210 ? A 4.33267 -14.73050 3.76475 1 1 A THR 85.738 1 +ATOM 1638 C CB . THR 210 210 ? A 7.11901 -14.48281 2.61385 1 1 A THR 85.738 1 +ATOM 1639 O OG1 . THR 210 210 ? A 8.42751 -15.03547 2.41121 1 1 A THR 85.738 1 +ATOM 1640 C CG2 . THR 210 210 ? A 7.13353 -13.00655 2.26047 1 1 A THR 85.738 1 +ATOM 1641 N N . TYR 211 211 ? A 5.17792 -13.08080 5.02645 1 1 A TYR 88.594 1 +ATOM 1642 C CA . TYR 211 211 ? A 3.88910 -12.48188 5.34411 1 1 A TYR 88.594 1 +ATOM 1643 C C . TYR 211 211 ? A 3.96005 -10.97600 5.18156 1 1 A TYR 88.594 1 +ATOM 1644 O O . TYR 211 211 ? A 5.03237 -10.38287 5.15553 1 1 A TYR 88.594 1 +ATOM 1645 C CB . TYR 211 211 ? A 3.45753 -12.82540 6.77163 1 1 A TYR 88.594 1 +ATOM 1646 C CG . TYR 211 211 ? A 3.40300 -14.30191 7.05588 1 1 A TYR 88.594 1 +ATOM 1647 C CD1 . TYR 211 211 ? A 4.54825 -14.99201 7.43696 1 1 A TYR 88.594 1 +ATOM 1648 C CD2 . TYR 211 211 ? A 2.21585 -15.01193 6.94949 1 1 A TYR 88.594 1 +ATOM 1649 C CE1 . TYR 211 211 ? A 4.50816 -16.35372 7.69949 1 1 A TYR 88.594 1 +ATOM 1650 C CE2 . TYR 211 211 ? A 2.16800 -16.37150 7.21263 1 1 A TYR 88.594 1 +ATOM 1651 C CZ . TYR 211 211 ? A 3.31736 -17.04017 7.58814 1 1 A TYR 88.594 1 +ATOM 1652 O OH . TYR 211 211 ? A 3.28045 -18.38368 7.84989 1 1 A TYR 88.594 1 +ATOM 1653 N N . VAL 212 212 ? A 2.79390 -10.36314 5.07427 1 1 A VAL 86.548 1 +ATOM 1654 C CA . VAL 212 212 ? A 2.67156 -8.91528 4.97626 1 1 A VAL 86.548 1 +ATOM 1655 C C . VAL 212 212 ? A 1.66412 -8.44756 6.01307 1 1 A VAL 86.548 1 +ATOM 1656 O O . VAL 212 212 ? A 0.55546 -8.97778 6.09827 1 1 A VAL 86.548 1 +ATOM 1657 C CB . VAL 212 212 ? A 2.22918 -8.46768 3.56987 1 1 A VAL 86.548 1 +ATOM 1658 C CG1 . VAL 212 212 ? A 2.07578 -6.95521 3.52333 1 1 A VAL 86.548 1 +ATOM 1659 C CG2 . VAL 212 212 ? A 3.23099 -8.93884 2.53073 1 1 A VAL 86.548 1 +ATOM 1660 N N . GLN 213 213 ? A 2.05825 -7.46174 6.79545 1 1 A GLN 84.141 1 +ATOM 1661 C CA . GLN 213 213 ? A 1.14367 -6.91084 7.78341 1 1 A GLN 84.141 1 +ATOM 1662 C C . GLN 213 213 ? A -0.04782 -6.26860 7.08273 1 1 A GLN 84.141 1 +ATOM 1663 O O . GLN 213 213 ? A 0.11497 -5.40341 6.22542 1 1 A GLN 84.141 1 +ATOM 1664 C CB . GLN 213 213 ? A 1.86246 -5.89891 8.66631 1 1 A GLN 84.141 1 +ATOM 1665 C CG . GLN 213 213 ? A 0.99368 -5.35533 9.78764 1 1 A GLN 84.141 1 +ATOM 1666 C CD . GLN 213 213 ? A 1.76731 -4.43452 10.70977 1 1 A GLN 84.141 1 +ATOM 1667 O OE1 . GLN 213 213 ? A 2.97182 -4.26584 10.56873 1 1 A GLN 84.141 1 +ATOM 1668 N NE2 . GLN 213 213 ? A 1.07425 -3.83685 11.66767 1 1 A GLN 84.141 1 +ATOM 1669 N N . LEU 214 214 ? A -1.23564 -6.67846 7.46075 1 1 A LEU 85.835 1 +ATOM 1670 C CA . LEU 214 214 ? A -2.45777 -6.26374 6.78488 1 1 A LEU 85.835 1 +ATOM 1671 C C . LEU 214 214 ? A -3.05511 -5.03922 7.46035 1 1 A LEU 85.835 1 +ATOM 1672 O O . LEU 214 214 ? A -3.08067 -4.93336 8.68520 1 1 A LEU 85.835 1 +ATOM 1673 C CB . LEU 214 214 ? A -3.47457 -7.40032 6.77649 1 1 A LEU 85.835 1 +ATOM 1674 C CG . LEU 214 214 ? A -4.72899 -7.17907 5.94362 1 1 A LEU 85.835 1 +ATOM 1675 C CD1 . LEU 214 214 ? A -4.37208 -7.06313 4.47213 1 1 A LEU 85.835 1 +ATOM 1676 C CD2 . LEU 214 214 ? A -5.71759 -8.31306 6.17101 1 1 A LEU 85.835 1 +ATOM 1677 N N . GLU 215 215 ? A -3.53875 -4.12690 6.63742 1 1 A GLU 79.714 1 +ATOM 1678 C CA . GLU 215 215 ? A -4.18948 -2.91807 7.11897 1 1 A GLU 79.714 1 +ATOM 1679 C C . GLU 215 215 ? A -5.53296 -2.75244 6.42636 1 1 A GLU 79.714 1 +ATOM 1680 O O . GLU 215 215 ? A -5.74010 -3.26716 5.32840 1 1 A GLU 79.714 1 +ATOM 1681 C CB . GLU 215 215 ? A -3.31093 -1.68891 6.88066 1 1 A GLU 79.714 1 +ATOM 1682 C CG . GLU 215 215 ? A -2.01927 -1.69612 7.67147 1 1 A GLU 79.714 1 +ATOM 1683 C CD . GLU 215 215 ? A -1.19060 -0.44714 7.45665 1 1 A GLU 79.714 1 +ATOM 1684 O OE1 . GLU 215 215 ? A -1.60744 0.42260 6.66328 1 1 A GLU 79.714 1 +ATOM 1685 O OE2 . GLU 215 215 ? A -0.12070 -0.33293 8.08461 1 1 A GLU 79.714 1 +ATOM 1686 N N . PRO 216 216 ? A -6.45636 -2.03324 7.06328 1 1 A PRO 77.134 1 +ATOM 1687 C CA . PRO 216 216 ? A -7.79958 -1.91811 6.48557 1 1 A PRO 77.134 1 +ATOM 1688 C C . PRO 216 216 ? A -7.84233 -1.28312 5.10111 1 1 A PRO 77.134 1 +ATOM 1689 O O . PRO 216 216 ? A -8.78536 -1.54255 4.34959 1 1 A PRO 77.134 1 +ATOM 1690 C CB . PRO 216 216 ? A -8.54429 -1.05325 7.50631 1 1 A PRO 77.134 1 +ATOM 1691 C CG . PRO 216 216 ? A -7.83239 -1.29093 8.79238 1 1 A PRO 77.134 1 +ATOM 1692 C CD . PRO 216 216 ? A -6.38296 -1.44536 8.41254 1 1 A PRO 77.134 1 +ATOM 1693 N N . ARG 217 217 ? A -6.86209 -0.47836 4.74528 1 1 A ARG 77.259 1 +ATOM 1694 C CA . ARG 217 217 ? A -6.88451 0.19419 3.45792 1 1 A ARG 77.259 1 +ATOM 1695 C C . ARG 217 217 ? A -6.47524 -0.71880 2.30847 1 1 A ARG 77.259 1 +ATOM 1696 O O . ARG 217 217 ? A -6.57820 -0.33006 1.14452 1 1 A ARG 77.259 1 +ATOM 1697 C CB . ARG 217 217 ? A -5.97075 1.42227 3.48546 1 1 A ARG 77.259 1 +ATOM 1698 C CG . ARG 217 217 ? A -4.49154 1.10092 3.54661 1 1 A ARG 77.259 1 +ATOM 1699 C CD . ARG 217 217 ? A -3.68030 2.38779 3.55411 1 1 A ARG 77.259 1 +ATOM 1700 N NE . ARG 217 217 ? A -2.26022 2.14418 3.35447 1 1 A ARG 77.259 1 +ATOM 1701 C CZ . ARG 217 217 ? A -1.39394 1.85024 4.31501 1 1 A ARG 77.259 1 +ATOM 1702 N NH1 . ARG 217 217 ? A -1.80960 1.74989 5.57002 1 1 A ARG 77.259 1 +ATOM 1703 N NH2 . ARG 217 217 ? A -0.11340 1.65480 4.01297 1 1 A ARG 77.259 1 +ATOM 1704 N N . PHE 218 218 ? A -6.02983 -1.91637 2.62325 1 1 A PHE 84.744 1 +ATOM 1705 C CA . PHE 218 218 ? A -5.57155 -2.82873 1.58590 1 1 A PHE 84.744 1 +ATOM 1706 C C . PHE 218 218 ? A -6.75831 -3.47570 0.89015 1 1 A PHE 84.744 1 +ATOM 1707 O O . PHE 218 218 ? A -7.54475 -4.18939 1.51055 1 1 A PHE 84.744 1 +ATOM 1708 C CB . PHE 218 218 ? A -4.66389 -3.90911 2.16379 1 1 A PHE 84.744 1 +ATOM 1709 C CG . PHE 218 218 ? A -3.35918 -3.38953 2.69951 1 1 A PHE 84.744 1 +ATOM 1710 C CD1 . PHE 218 218 ? A -2.96197 -2.07591 2.47870 1 1 A PHE 84.744 1 +ATOM 1711 C CD2 . PHE 218 218 ? A -2.52185 -4.22060 3.42040 1 1 A PHE 84.744 1 +ATOM 1712 C CE1 . PHE 218 218 ? A -1.76695 -1.60721 2.98012 1 1 A PHE 84.744 1 +ATOM 1713 C CE2 . PHE 218 218 ? A -1.32476 -3.76548 3.92062 1 1 A PHE 84.744 1 +ATOM 1714 C CZ . PHE 218 218 ? A -0.94675 -2.45289 3.70432 1 1 A PHE 84.744 1 +ATOM 1715 N N . THR 219 219 ? A -6.87930 -3.25037 -0.40660 1 1 A THR 81.350 1 +ATOM 1716 C CA . THR 219 219 ? A -7.92437 -3.86536 -1.20859 1 1 A THR 81.350 1 +ATOM 1717 C C . THR 219 219 ? A -7.45694 -5.22466 -1.71313 1 1 A THR 81.350 1 +ATOM 1718 O O . THR 219 219 ? A -6.25878 -5.52016 -1.73534 1 1 A THR 81.350 1 +ATOM 1719 C CB . THR 219 219 ? A -8.29761 -2.97376 -2.39807 1 1 A THR 81.350 1 +ATOM 1720 O OG1 . THR 219 219 ? A -7.17730 -2.87673 -3.28557 1 1 A THR 81.350 1 +ATOM 1721 C CG2 . THR 219 219 ? A -8.67354 -1.58118 -1.91932 1 1 A THR 81.350 1 +ATOM 1722 N N . PRO 220 220 ? A -8.39310 -6.06810 -2.11589 1 1 A PRO 85.123 1 +ATOM 1723 C CA . PRO 220 220 ? A -7.97843 -7.35869 -2.67515 1 1 A PRO 85.123 1 +ATOM 1724 C C . PRO 220 220 ? A -7.06872 -7.20937 -3.88676 1 1 A PRO 85.123 1 +ATOM 1725 O O . PRO 220 220 ? A -6.11433 -7.98025 -4.04081 1 1 A PRO 85.123 1 +ATOM 1726 C CB . PRO 220 220 ? A -9.30931 -8.01612 -3.04763 1 1 A PRO 85.123 1 +ATOM 1727 C CG . PRO 220 220 ? A -10.30053 -7.40421 -2.11856 1 1 A PRO 85.123 1 +ATOM 1728 C CD . PRO 220 220 ? A -9.85464 -5.98333 -1.95053 1 1 A PRO 85.123 1 +ATOM 1729 N N . GLN 221 221 ? A -7.34591 -6.23285 -4.73500 1 1 A GLN 79.355 1 +ATOM 1730 C CA . GLN 221 221 ? A -6.48348 -6.01043 -5.88617 1 1 A GLN 79.355 1 +ATOM 1731 C C . GLN 221 221 ? A -5.08343 -5.60359 -5.45248 1 1 A GLN 79.355 1 +ATOM 1732 O O . GLN 221 221 ? A -4.08545 -6.03382 -6.04576 1 1 A GLN 79.355 1 +ATOM 1733 C CB . GLN 221 221 ? A -7.08183 -4.94028 -6.79974 1 1 A GLN 79.355 1 +ATOM 1734 C CG . GLN 221 221 ? A -8.41552 -5.31705 -7.42144 1 1 A GLN 79.355 1 +ATOM 1735 C CD . GLN 221 221 ? A -9.57713 -5.10989 -6.45899 1 1 A GLN 79.355 1 +ATOM 1736 O OE1 . GLN 221 221 ? A -9.39101 -4.63058 -5.34430 1 1 A GLN 79.355 1 +ATOM 1737 N NE2 . GLN 221 221 ? A -10.78002 -5.45082 -6.89339 1 1 A GLN 79.355 1 +ATOM 1738 N N . PHE 222 222 ? A -5.00138 -4.78292 -4.42778 1 1 A PHE 82.590 1 +ATOM 1739 C CA . PHE 222 222 ? A -3.70118 -4.37424 -3.91256 1 1 A PHE 82.590 1 +ATOM 1740 C C . PHE 222 222 ? A -2.93054 -5.56474 -3.35682 1 1 A PHE 82.590 1 +ATOM 1741 O O . PHE 222 222 ? A -1.72085 -5.67703 -3.55874 1 1 A PHE 82.590 1 +ATOM 1742 C CB . PHE 222 222 ? A -3.88102 -3.29937 -2.84157 1 1 A PHE 82.590 1 +ATOM 1743 C CG . PHE 222 222 ? A -2.58692 -2.83323 -2.23664 1 1 A PHE 82.590 1 +ATOM 1744 C CD1 . PHE 222 222 ? A -1.79634 -1.90870 -2.89544 1 1 A PHE 82.590 1 +ATOM 1745 C CD2 . PHE 222 222 ? A -2.16648 -3.31561 -1.00808 1 1 A PHE 82.590 1 +ATOM 1746 C CE1 . PHE 222 222 ? A -0.60602 -1.47396 -2.34012 1 1 A PHE 82.590 1 +ATOM 1747 C CE2 . PHE 222 222 ? A -0.97654 -2.88780 -0.44630 1 1 A PHE 82.590 1 +ATOM 1748 C CZ . PHE 222 222 ? A -0.19506 -1.96424 -1.11380 1 1 A PHE 82.590 1 +ATOM 1749 N N . LEU 223 223 ? A -3.62061 -6.45581 -2.66597 1 1 A LEU 88.300 1 +ATOM 1750 C CA . LEU 223 223 ? A -2.95050 -7.62203 -2.10662 1 1 A LEU 88.300 1 +ATOM 1751 C C . LEU 223 223 ? A -2.44172 -8.55028 -3.20148 1 1 A LEU 88.300 1 +ATOM 1752 O O . LEU 223 223 ? A -1.35279 -9.11920 -3.08318 1 1 A LEU 88.300 1 +ATOM 1753 C CB . LEU 223 223 ? A -3.89255 -8.36989 -1.16191 1 1 A LEU 88.300 1 +ATOM 1754 C CG . LEU 223 223 ? A -4.31848 -7.59623 0.08252 1 1 A LEU 88.300 1 +ATOM 1755 C CD1 . LEU 223 223 ? A -5.33183 -8.39423 0.88915 1 1 A LEU 88.300 1 +ATOM 1756 C CD2 . LEU 223 223 ? A -3.10527 -7.24379 0.92670 1 1 A LEU 88.300 1 +ATOM 1757 N N . VAL 224 224 ? A -3.22017 -8.70661 -4.25812 1 1 A VAL 84.568 1 +ATOM 1758 C CA . VAL 224 224 ? A -2.76690 -9.51574 -5.38184 1 1 A VAL 84.568 1 +ATOM 1759 C C . VAL 224 224 ? A -1.53703 -8.87995 -6.01954 1 1 A VAL 84.568 1 +ATOM 1760 O O . VAL 224 224 ? A -0.54842 -9.56150 -6.32239 1 1 A VAL 84.568 1 +ATOM 1761 C CB . VAL 224 224 ? A -3.89549 -9.68956 -6.41582 1 1 A VAL 84.568 1 +ATOM 1762 C CG1 . VAL 224 224 ? A -3.37011 -10.38357 -7.66076 1 1 A VAL 84.568 1 +ATOM 1763 C CG2 . VAL 224 224 ? A -5.03980 -10.48530 -5.80648 1 1 A VAL 84.568 1 +ATOM 1764 N N . GLN 225 225 ? A -1.59384 -7.57415 -6.21314 1 1 A GLN 78.378 1 +ATOM 1765 C CA . GLN 225 225 ? A -0.44757 -6.87302 -6.77181 1 1 A GLN 78.378 1 +ATOM 1766 C C . GLN 225 225 ? A 0.74902 -6.94556 -5.83308 1 1 A GLN 78.378 1 +ATOM 1767 O O . GLN 225 225 ? A 1.89500 -7.05770 -6.27968 1 1 A GLN 78.378 1 +ATOM 1768 C CB . GLN 225 225 ? A -0.82556 -5.42065 -7.05632 1 1 A GLN 78.378 1 +ATOM 1769 C CG . GLN 225 225 ? A 0.26850 -4.61030 -7.72471 1 1 A GLN 78.378 1 +ATOM 1770 C CD . GLN 225 225 ? A -0.16682 -3.18620 -8.00520 1 1 A GLN 78.378 1 +ATOM 1771 O OE1 . GLN 225 225 ? A -1.28835 -2.79753 -7.68545 1 1 A GLN 78.378 1 +ATOM 1772 N NE2 . GLN 225 225 ? A 0.71361 -2.40150 -8.60117 1 1 A GLN 78.378 1 +ATOM 1773 N N . LEU 226 226 ? A 0.49190 -6.88349 -4.55071 1 1 A LEU 82.903 1 +ATOM 1774 C CA . LEU 226 226 ? A 1.55683 -6.97126 -3.56274 1 1 A LEU 82.903 1 +ATOM 1775 C C . LEU 226 226 ? A 2.25432 -8.32290 -3.63122 1 1 A LEU 82.903 1 +ATOM 1776 O O . LEU 226 226 ? A 3.48417 -8.40762 -3.57569 1 1 A LEU 82.903 1 +ATOM 1777 C CB . LEU 226 226 ? A 0.97904 -6.74737 -2.16611 1 1 A LEU 82.903 1 +ATOM 1778 C CG . LEU 226 226 ? A 1.87046 -6.06080 -1.14349 1 1 A LEU 82.903 1 +ATOM 1779 C CD1 . LEU 226 226 ? A 2.22568 -4.66338 -1.61019 1 1 A LEU 82.903 1 +ATOM 1780 C CD2 . LEU 226 226 ? A 1.15318 -6.01581 0.20882 1 1 A LEU 82.903 1 +ATOM 1781 N N . ASN 227 227 ? A 1.46851 -9.36712 -3.76170 1 1 A ASN 85.033 1 +ATOM 1782 C CA . ASN 227 227 ? A 2.03377 -10.70903 -3.86167 1 1 A ASN 85.033 1 +ATOM 1783 C C . ASN 227 227 ? A 2.91725 -10.84105 -5.09161 1 1 A ASN 85.033 1 +ATOM 1784 O O . ASN 227 227 ? A 4.01068 -11.41284 -5.02306 1 1 A ASN 85.033 1 +ATOM 1785 C CB . ASN 227 227 ? A 0.90496 -11.74481 -3.89960 1 1 A ASN 85.033 1 +ATOM 1786 C CG . ASN 227 227 ? A 1.41685 -13.15580 -4.00720 1 1 A ASN 85.033 1 +ATOM 1787 O OD1 . ASN 227 227 ? A 2.31514 -13.55969 -3.26401 1 1 A ASN 85.033 1 +ATOM 1788 N ND2 . ASN 227 227 ? A 0.86493 -13.92257 -4.93216 1 1 A ASN 85.033 1 +ATOM 1789 N N . GLU 228 228 ? A 2.44813 -10.30682 -6.20468 1 1 A GLU 80.467 1 +ATOM 1790 C CA . GLU 228 228 ? A 3.24270 -10.37126 -7.42205 1 1 A GLU 80.467 1 +ATOM 1791 C C . GLU 228 228 ? A 4.53638 -9.58593 -7.27945 1 1 A GLU 80.467 1 +ATOM 1792 O O . GLU 228 228 ? A 5.58849 -10.01115 -7.76508 1 1 A GLU 80.467 1 +ATOM 1793 C CB . GLU 228 228 ? A 2.42935 -9.84380 -8.60288 1 1 A GLU 80.467 1 +ATOM 1794 C CG . GLU 228 228 ? A 1.19853 -10.67593 -8.91838 1 1 A GLU 80.467 1 +ATOM 1795 C CD . GLU 228 228 ? A 0.37566 -10.08358 -10.04810 1 1 A GLU 80.467 1 +ATOM 1796 O OE1 . GLU 228 228 ? A 0.72738 -8.99567 -10.53684 1 1 A GLU 80.467 1 +ATOM 1797 O OE2 . GLU 228 228 ? A -0.62153 -10.71156 -10.43924 1 1 A GLU 80.467 +1 +ATOM 1798 N N . THR 229 229 ? A 4.47932 -8.44847 -6.61545 1 1 A THR 77.760 1 +ATOM 1799 C CA . THR 229 229 ? A 5.67459 -7.63894 -6.41668 1 1 A THR 77.760 1 +ATOM 1800 C C . THR 229 229 ? A 6.69445 -8.36496 -5.54910 1 1 A THR 77.760 1 +ATOM 1801 O O . THR 229 229 ? A 7.89750 -8.31935 -5.82028 1 1 A THR 77.760 1 +ATOM 1802 C CB . THR 229 229 ? A 5.30119 -6.29921 -5.78345 1 1 A THR 77.760 1 +ATOM 1803 O OG1 . THR 229 229 ? A 4.39843 -5.59714 -6.64278 1 1 A THR 77.760 1 +ATOM 1804 C CG2 . THR 229 229 ? A 6.54531 -5.44921 -5.55836 1 1 A THR 77.760 1 +ATOM 1805 N N . ILE 230 230 ? A 6.22127 -9.03003 -4.51539 1 1 A ILE 81.204 1 +ATOM 1806 C CA . ILE 230 230 ? A 7.12674 -9.75807 -3.63635 1 1 A ILE 81.204 1 +ATOM 1807 C C . ILE 230 230 ? A 7.82930 -10.87329 -4.40068 1 1 A ILE 81.204 1 +ATOM 1808 O O . ILE 230 230 ? A 9.03648 -11.07858 -4.25668 1 1 A ILE 81.204 1 +ATOM 1809 C CB . ILE 230 230 ? A 6.36817 -10.30919 -2.41704 1 1 A ILE 81.204 1 +ATOM 1810 C CG1 . ILE 230 230 ? A 5.89321 -9.14951 -1.53164 1 1 A ILE 81.204 1 +ATOM 1811 C CG2 . ILE 230 230 ? A 7.24247 -11.25361 -1.62115 1 1 A ILE 81.204 1 +ATOM 1812 C CD1 . ILE 230 230 ? A 5.00092 -9.58002 -0.38651 1 1 A ILE 81.204 1 +ATOM 1813 N N . TYR 231 231 ? A 7.08207 -11.57765 -5.21299 1 1 A TYR 81.936 1 +ATOM 1814 C CA . TYR 231 231 ? A 7.68274 -12.65107 -5.99841 1 1 A TYR 81.936 1 +ATOM 1815 C C . TYR 231 231 ? A 8.61877 -12.11056 -7.06782 1 1 A TYR 81.936 1 +ATOM 1816 O O . TYR 231 231 ? A 9.71665 -12.63748 -7.27216 1 1 A TYR 81.936 1 +ATOM 1817 C CB . TYR 231 231 ? A 6.59009 -13.50670 -6.64537 1 1 A TYR 81.936 1 +ATOM 1818 C CG . TYR 231 231 ? A 6.05685 -14.59349 -5.75365 1 1 A TYR 81.936 1 +ATOM 1819 C CD1 . TYR 231 231 ? A 5.06335 -14.33536 -4.81764 1 1 A TYR 81.936 1 +ATOM 1820 C CD2 . TYR 231 231 ? A 6.54815 -15.89285 -5.85612 1 1 A TYR 81.936 1 +ATOM 1821 C CE1 . TYR 231 231 ? A 4.57207 -15.33783 -3.99885 1 1 A TYR 81.936 1 +ATOM 1822 C CE2 . TYR 231 231 ? A 6.06078 -16.90077 -5.04258 1 1 A TYR 81.936 1 +ATOM 1823 C CZ . TYR 231 231 ? A 5.07477 -16.62234 -4.11444 1 1 A TYR 81.936 1 +ATOM 1824 O OH . TYR 231 231 ? A 4.59081 -17.62046 -3.31085 1 1 A TYR 81.936 1 +ATOM 1825 N N . THR 232 232 ? A 8.19586 -11.06579 -7.75335 1 1 A THR 77.496 1 +ATOM 1826 C CA . THR 232 232 ? A 8.99735 -10.53336 -8.84814 1 1 A THR 77.496 1 +ATOM 1827 C C . THR 232 232 ? A 10.31693 -9.96744 -8.34737 1 1 A THR 77.496 1 +ATOM 1828 O O . THR 232 232 ? A 11.36853 -10.18268 -8.96216 1 1 A THR 77.496 1 +ATOM 1829 C CB . THR 232 232 ? A 8.21433 -9.45688 -9.59889 1 1 A THR 77.496 1 +ATOM 1830 O OG1 . THR 232 232 ? A 7.01534 -10.03040 -10.13919 1 1 A THR 77.496 1 +ATOM 1831 C CG2 . THR 232 232 ? A 9.05188 -8.89083 -10.74055 1 1 A THR 77.496 1 +ATOM 1832 N N . ASN 233 233 ? A 10.27826 -9.26035 -7.23639 1 1 A ASN 71.842 1 +ATOM 1833 C CA . ASN 233 233 ? A 11.47712 -8.63496 -6.70522 1 1 A ASN 71.842 1 +ATOM 1834 C C . ASN 233 233 ? A 12.30697 -9.56883 -5.83451 1 1 A ASN 71.842 1 +ATOM 1835 O O . ASN 233 233 ? A 13.32600 -9.14088 -5.28343 1 1 A ASN 71.842 1 +ATOM 1836 C CB . ASN 233 233 ? A 11.10662 -7.38639 -5.90621 1 1 A ASN 71.842 1 +ATOM 1837 C CG . ASN 233 233 ? A 10.47274 -6.32149 -6.77114 1 1 A ASN 71.842 1 +ATOM 1838 O OD1 . ASN 233 233 ? A 10.71473 -6.25836 -7.97662 1 1 A ASN 71.842 1 +ATOM 1839 N ND2 . ASN 233 233 ? A 9.65976 -5.46422 -6.16449 1 1 A ASN 71.842 1 +ATOM 1840 N N . GLY 234 234 ? A 11.88833 -10.81087 -5.71028 1 1 A GLY 75.317 1 +ATOM 1841 C CA . GLY 234 234 ? A 12.66033 -11.75605 -4.92396 1 1 A GLY 75.317 1 +ATOM 1842 C C . GLY 234 234 ? A 12.77325 -11.38745 -3.46060 1 1 A GLY 75.317 1 +ATOM 1843 O O . GLY 234 234 ? A 13.83336 -11.56637 -2.85568 1 1 A GLY 75.317 1 +ATOM 1844 N N . ARG 235 235 ? A 11.69767 -10.90516 -2.88476 1 1 A ARG 72.331 1 +ATOM 1845 C CA . ARG 235 235 ? A 11.69237 -10.46585 -1.49726 1 1 A ARG 72.331 1 +ATOM 1846 C C . ARG 235 235 ? A 11.06105 -11.48727 -0.56530 1 1 A ARG 72.331 1 +ATOM 1847 O O . ARG 235 235 ? A 10.76122 -11.17278 0.58916 1 1 A ARG 72.331 1 +ATOM 1848 C CB . ARG 235 235 ? A 10.96725 -9.12684 -1.38024 1 1 A ARG 72.331 1 +ATOM 1849 C CG . ARG 235 235 ? A 11.69349 -8.00359 -2.09211 1 1 A ARG 72.331 1 +ATOM 1850 C CD . ARG 235 235 ? A 10.94821 -6.69239 -1.97184 1 1 A ARG 72.331 1 +ATOM 1851 N NE . ARG 235 235 ? A 11.69473 -5.59597 -2.57261 1 1 A ARG 72.331 1 +ATOM 1852 C CZ . ARG 235 235 ? A 11.24794 -4.35245 -2.68687 1 1 A ARG 72.331 1 +ATOM 1853 N NH1 . ARG 235 235 ? A 10.03946 -4.03543 -2.23911 1 1 A ARG 72.331 1 +ATOM 1854 N NH2 . ARG 235 235 ? A 12.00541 -3.41921 -3.24677 1 1 A ARG 72.331 1 +ATOM 1855 N N . ARG 236 236 ? A 10.86952 -12.70548 -1.05213 1 1 A ARG 76.357 1 +ATOM 1856 C CA . ARG 236 236 ? A 10.39515 -13.77512 -0.18714 1 1 A ARG 76.357 1 +ATOM 1857 C C . ARG 236 236 ? A 11.50036 -14.22061 0.76319 1 1 A ARG 76.357 1 +ATOM 1858 O O . ARG 236 236 ? A 12.68805 -14.04259 0.49322 1 1 A ARG 76.357 1 +ATOM 1859 C CB . ARG 236 236 ? A 9.91224 -14.95763 -1.02543 1 1 A ARG 76.357 1 +ATOM 1860 C CG . ARG 236 236 ? A 8.67778 -14.65581 -1.85430 1 1 A ARG 76.357 1 +ATOM 1861 C CD . ARG 236 236 ? A 8.35720 -15.80999 -2.77775 1 1 A ARG 76.357 1 +ATOM 1862 N NE . ARG 236 236 ? A 9.38520 -15.97983 -3.80227 1 1 A ARG 76.357 1 +ATOM 1863 C CZ . ARG 236 236 ? A 9.41572 -16.98523 -4.67487 1 1 A ARG 76.357 1 +ATOM 1864 N NH1 . ARG 236 236 ? A 8.47703 -17.92105 -4.65014 1 1 A ARG 76.357 1 +ATOM 1865 N NH2 . ARG 236 236 ? A 10.39098 -17.04253 -5.57322 1 1 A ARG 76.357 1 +ATOM 1866 N N . SER 237 237 ? A 11.08743 -14.79989 1.85811 1 1 A SER 76.687 1 +ATOM 1867 C CA . SER 237 237 ? A 12.05043 -15.23727 2.85849 1 1 A SER 76.687 1 +ATOM 1868 C C . SER 237 237 ? A 12.98894 -16.28201 2.26723 1 1 A SER 76.687 1 +ATOM 1869 O O . SER 237 237 ? A 12.53812 -17.28164 1.70374 1 1 A SER 76.687 1 +ATOM 1870 C CB . SER 237 237 ? A 11.33946 -15.81021 4.08261 1 1 A SER 76.687 1 +ATOM 1871 O OG . SER 237 237 ? A 12.27025 -16.29059 5.03184 1 1 A SER 76.687 1 +ATOM 1872 N N . ASN 238 238 ? A 14.27120 -16.04101 2.40222 1 1 A ASN 73.265 1 +ATOM 1873 C CA . ASN 238 238 ? A 15.28583 -16.97629 1.94776 1 1 A ASN 73.265 1 +ATOM 1874 C C . ASN 238 238 ? A 15.97701 -17.67278 3.11898 1 1 A ASN 73.265 1 +ATOM 1875 O O . ASN 238 238 ? A 17.02836 -18.28208 2.93801 1 1 A ASN 73.265 1 +ATOM 1876 C CB . ASN 238 238 ? A 16.31635 -16.25752 1.06832 1 1 A ASN 73.265 1 +ATOM 1877 C CG . ASN 238 238 ? A 16.97647 -15.09890 1.78431 1 1 A ASN 73.265 1 +ATOM 1878 O OD1 . ASN 238 238 ? A 16.72578 -14.84604 2.95210 1 1 A ASN 73.265 1 +ATOM 1879 N ND2 . ASN 238 238 ? A 17.83755 -14.38018 1.07540 1 1 A ASN 73.265 1 +ATOM 1880 N N . THR 239 239 ? A 15.39944 -17.55465 4.29393 1 1 A THR 70.394 1 +ATOM 1881 C CA . THR 239 239 ? A 15.94459 -18.19889 5.47593 1 1 A THR 70.394 1 +ATOM 1882 C C . THR 239 239 ? A 14.88727 -19.11364 6.09698 1 1 A THR 70.394 1 +ATOM 1883 O O . THR 239 239 ? A 13.73999 -19.19756 5.64738 1 1 A THR 70.394 1 +ATOM 1884 C CB . THR 239 239 ? A 16.41250 -17.15592 6.50222 1 1 A THR 70.394 1 +ATOM 1885 O OG1 . THR 239 239 ? A 15.27267 -16.41233 6.96656 1 1 A THR 70.394 1 +ATOM 1886 C CG2 . THR 239 239 ? A 17.39590 -16.17862 5.89077 1 1 A THR 70.394 1 +ATOM 1887 N N . THR 240 240 ? A 15.29722 -19.80612 7.13882 1 1 A THR 75.057 1 +ATOM 1888 C CA . THR 240 240 ? A 14.38343 -20.68269 7.85776 1 1 A THR 75.057 1 +ATOM 1889 C C . THR 240 240 ? A 13.45424 -19.91525 8.78802 1 1 A THR 75.057 1 +ATOM 1890 O O . THR 240 240 ? A 12.51536 -20.49061 9.32469 1 1 A THR 75.057 1 +ATOM 1891 C CB . THR 240 240 ? A 15.17088 -21.72193 8.66362 1 1 A THR 75.057 1 +ATOM 1892 O OG1 . THR 240 240 ? A 16.02773 -21.05504 9.59487 1 1 A THR 75.057 1 +ATOM 1893 C CG2 . THR 240 240 ? A 16.01145 -22.58565 7.73612 1 1 A THR 75.057 1 +ATOM 1894 N N . GLY 241 241 ? A 13.70976 -18.63709 8.99304 1 1 A GLY 78.145 1 +ATOM 1895 C CA . GLY 241 241 ? A 12.86257 -17.83208 9.85550 1 1 A GLY 78.145 1 +ATOM 1896 C C . GLY 241 241 ? A 11.66360 -17.26696 9.12367 1 1 A GLY 78.145 1 +ATOM 1897 O O . GLY 241 241 ? A 11.40766 -17.56980 7.95540 1 1 A GLY 78.145 1 +ATOM 1898 N N . THR 242 242 ? A 10.92148 -16.45024 9.83422 1 1 A THR 78.586 1 +ATOM 1899 C CA . THR 242 242 ? A 9.71895 -15.82659 9.29559 1 1 A THR 78.586 1 +ATOM 1900 C C . THR 242 242 ? A 10.00724 -14.37490 8.94255 1 1 A THR 78.586 1 +ATOM 1901 O O . THR 242 242 ? A 10.57569 -13.63357 9.74049 1 1 A THR 78.586 1 +ATOM 1902 C CB . THR 242 242 ? A 8.57090 -15.89308 10.30313 1 1 A THR 78.586 1 +ATOM 1903 O OG1 . THR 242 242 ? A 8.27664 -17.26297 10.60473 1 1 A THR 78.586 1 +ATOM 1904 C CG2 . THR 242 242 ? A 7.32632 -15.22304 9.73944 1 1 A THR 78.586 1 +ATOM 1905 N N . LEU 243 243 ? A 9.59653 -13.98611 7.75744 1 1 A LEU 80.419 1 +ATOM 1906 C CA . LEU 243 243 ? A 9.77388 -12.61818 7.28218 1 1 A LEU 80.419 1 +ATOM 1907 C C . LEU 243 243 ? A 8.41599 -11.93801 7.17822 1 1 A LEU 80.419 1 +ATOM 1908 O O . LEU 243 243 ? A 7.50646 -12.44768 6.52174 1 1 A LEU 80.419 1 +ATOM 1909 C CB . LEU 243 243 ? A 10.47766 -12.60419 5.92285 1 1 A LEU 80.419 1 +ATOM 1910 C CG . LEU 243 243 ? A 10.64891 -11.23622 5.26861 1 1 A LEU 80.419 1 +ATOM 1911 C CD1 . LEU 243 243 ? A 11.50667 -10.32847 6.13251 1 1 A LEU 80.419 1 +ATOM 1912 C CD2 . LEU 243 243 ? A 11.24293 -11.38671 3.87898 1 1 A LEU 80.419 1 +ATOM 1913 N N . ILE 244 244 ? A 8.28800 -10.79538 7.82777 1 1 A ILE 81.790 1 +ATOM 1914 C CA . ILE 244 244 ? A 7.05046 -10.02860 7.81828 1 1 A ILE 81.790 1 +ATOM 1915 C C . ILE 244 244 ? A 7.33046 -8.66471 7.21069 1 1 A ILE 81.790 1 +ATOM 1916 O O . ILE 244 244 ? A 8.14414 -7.90081 7.72747 1 1 A ILE 81.790 1 +ATOM 1917 C CB . ILE 244 244 ? A 6.45838 -9.87629 9.22699 1 1 A ILE 81.790 1 +ATOM 1918 C CG1 . ILE 244 244 ? A 6.19064 -11.25685 9.83301 1 1 A ILE 81.790 1 +ATOM 1919 C CG2 . ILE 244 244 ? A 5.17859 -9.05944 9.16981 1 1 A ILE 81.790 1 +ATOM 1920 C CD1 . ILE 244 244 ? A 5.63693 -11.20921 11.24324 1 1 A ILE 81.790 1 +ATOM 1921 N N . TRP 245 245 ? A 6.65499 -8.36702 6.11696 1 1 A TRP 79.615 1 +ATOM 1922 C CA . TRP 245 245 ? A 6.81258 -7.09013 5.43951 1 1 A TRP 79.615 1 +ATOM 1923 C C . TRP 245 245 ? A 5.78158 -6.08993 5.93696 1 1 A TRP 79.615 1 +ATOM 1924 O O . TRP 245 245 ? A 4.63683 -6.44209 6.22824 1 1 A TRP 79.615 1 +ATOM 1925 C CB . TRP 245 245 ? A 6.66305 -7.26405 3.92367 1 1 A TRP 79.615 1 +ATOM 1926 C CG . TRP 245 245 ? A 7.83069 -7.91356 3.25709 1 1 A TRP 79.615 1 +ATOM 1927 C CD1 . TRP 245 245 ? A 7.89098 -9.17786 2.75833 1 1 A TRP 79.615 1 +ATOM 1928 C CD2 . TRP 245 245 ? A 9.10957 -7.32608 3.01347 1 1 A TRP 79.615 1 +ATOM 1929 N NE1 . TRP 245 245 ? A 9.12679 -9.41870 2.22211 1 1 A TRP 79.615 1 +ATOM 1930 C CE2 . TRP 245 245 ? A 9.89390 -8.29804 2.35713 1 1 A TRP 79.615 1 +ATOM 1931 C CE3 . TRP 245 245 ? A 9.66946 -6.06800 3.27590 1 1 A TRP 79.615 1 +ATOM 1932 C CZ2 . TRP 245 245 ? A 11.20064 -8.05477 1.97151 1 1 A TRP 79.615 1 +ATOM 1933 C CZ3 . TRP 245 245 ? A 10.96971 -5.83170 2.88881 1 1 A TRP 79.615 1 +ATOM 1934 C CH2 . TRP 245 245 ? A 11.72596 -6.81515 2.24404 1 1 A TRP 79.615 1 +ATOM 1935 N N . LYS 246 246 ? A 6.20796 -4.84260 6.02676 1 1 A LYS 77.820 1 +ATOM 1936 C CA . LYS 246 246 ? A 5.32423 -3.73918 6.37061 1 1 A LYS 77.820 1 +ATOM 1937 C C . LYS 246 246 ? A 5.28727 -2.76430 5.20240 1 1 A LYS 77.820 1 +ATOM 1938 O O . LYS 246 246 ? A 6.32773 -2.32326 4.71895 1 1 A LYS 77.820 1 +ATOM 1939 C CB . LYS 246 246 ? A 5.80145 -3.03370 7.63765 1 1 A LYS 77.820 1 +ATOM 1940 C CG . LYS 246 246 ? A 4.90485 -1.88922 8.07679 1 1 A LYS 77.820 1 +ATOM 1941 C CD . LYS 246 246 ? A 5.42229 -1.23497 9.34361 1 1 A LYS 77.820 1 +ATOM 1942 C CE . LYS 246 246 ? A 4.54198 -0.07761 9.78205 1 1 A LYS 77.820 1 +ATOM 1943 N NZ . LYS 246 246 ? A 5.05883 0.58030 11.01437 1 1 A LYS 77.820 1 +ATOM 1944 N N . VAL 247 247 ? A 4.09265 -2.43401 4.76368 1 1 A VAL 78.162 1 +ATOM 1945 C CA . VAL 247 247 ? A 3.92955 -1.56820 3.60868 1 1 A VAL 78.162 1 +ATOM 1946 C C . VAL 247 247 ? A 4.15455 -0.11833 4.01439 1 1 A VAL 78.162 1 +ATOM 1947 O O . VAL 247 247 ? A 3.69111 0.32293 5.06534 1 1 A VAL 78.162 1 +ATOM 1948 C CB . VAL 247 247 ? A 2.53437 -1.74087 2.98182 1 1 A VAL 78.162 1 +ATOM 1949 C CG1 . VAL 247 247 ? A 2.35379 -0.81417 1.79605 1 1 A VAL 78.162 1 +ATOM 1950 C CG2 . VAL 247 247 ? A 2.34003 -3.18849 2.56055 1 1 A VAL 78.162 1 +ATOM 1951 N N . ASN 248 248 ? A 4.85816 0.60736 3.17373 1 1 A ASN 75.264 1 +ATOM 1952 C CA . ASN 248 248 ? A 5.12655 2.01503 3.42238 1 1 A ASN 75.264 1 +ATOM 1953 C C . ASN 248 248 ? A 3.81344 2.77502 3.58143 1 1 A ASN 75.264 1 +ATOM 1954 O O . ASN 248 248 ? A 2.93820 2.68524 2.72348 1 1 A ASN 75.264 1 +ATOM 1955 C CB . ASN 248 248 ? A 5.94900 2.58930 2.26946 1 1 A ASN 75.264 1 +ATOM 1956 C CG . ASN 248 248 ? A 6.44351 3.99094 2.54331 1 1 A ASN 75.264 1 +ATOM 1957 O OD1 . ASN 248 248 ? A 5.90240 4.72251 3.37938 1 1 A ASN 75.264 1 +ATOM 1958 N ND2 . ASN 248 248 ? A 7.48916 4.38489 1.82469 1 1 A ASN 75.264 1 +ATOM 1959 N N . PRO 249 249 ? A 3.68171 3.54233 4.65218 1 1 A PRO 74.796 1 +ATOM 1960 C CA . PRO 249 249 ? A 2.43341 4.28592 4.84875 1 1 A PRO 74.796 1 +ATOM 1961 C C . PRO 249 249 ? A 2.13627 5.29238 3.74499 1 1 A PRO 74.796 1 +ATOM 1962 O O . PRO 249 249 ? A 0.96723 5.63867 3.54083 1 1 A PRO 74.796 1 +ATOM 1963 C CB . PRO 249 249 ? A 2.66071 4.98959 6.19178 1 1 A PRO 74.796 1 +ATOM 1964 C CG . PRO 249 249 ? A 3.68032 4.15934 6.89241 1 1 A PRO 74.796 1 +ATOM 1965 C CD . PRO 249 249 ? A 4.58249 3.63847 5.81064 1 1 A PRO 74.796 1 +ATOM 1966 N N . THR 250 250 ? A 3.13969 5.75684 3.04179 1 1 A THR 74.063 1 +ATOM 1967 C CA . THR 250 250 ? A 2.92291 6.72757 1.97811 1 1 A THR 74.063 1 +ATOM 1968 C C . THR 250 250 ? A 2.36445 6.09385 0.71027 1 1 A THR 74.063 1 +ATOM 1969 O O . THR 250 250 ? A 1.97108 6.81549 -0.21090 1 1 A THR 74.063 1 +ATOM 1970 C CB . THR 250 250 ? A 4.22529 7.45927 1.64006 1 1 A THR 74.063 1 +ATOM 1971 O OG1 . THR 250 250 ? A 5.21579 6.52049 1.21286 1 1 A THR 74.063 1 +ATOM 1972 C CG2 . THR 250 250 ? A 4.74548 8.21109 2.85555 1 1 A THR 74.063 1 +ATOM 1973 N N . VAL 251 251 ? A 2.31761 4.78135 0.63198 1 1 A VAL 70.964 1 +ATOM 1974 C CA . VAL 251 251 ? A 1.76084 4.10852 -0.52932 1 1 A VAL 70.964 1 +ATOM 1975 C C . VAL 251 251 ? A 0.24906 4.30175 -0.52863 1 1 A VAL 70.964 1 +ATOM 1976 O O . VAL 251 251 ? A -0.43681 3.92766 0.42051 1 1 A VAL 70.964 1 +ATOM 1977 C CB . VAL 251 251 ? A 2.11319 2.61170 -0.53689 1 1 A VAL 70.964 1 +ATOM 1978 C CG1 . VAL 251 251 ? A 1.40349 1.90872 -1.67910 1 1 A VAL 70.964 1 +ATOM 1979 C CG2 . VAL 251 251 ? A 3.61686 2.43546 -0.64342 1 1 A VAL 70.964 1 +ATOM 1980 N N . ASP 252 252 ? A -0.25414 4.88852 -1.59090 1 1 A ASP 65.646 1 +ATOM 1981 C CA . ASP 252 252 ? A -1.68219 5.16199 -1.70062 1 1 A ASP 65.646 1 +ATOM 1982 C C . ASP 252 252 ? A -2.39123 3.93247 -2.25184 1 1 A ASP 65.646 1 +ATOM 1983 O O . ASP 252 252 ? A -2.31012 3.64170 -3.44563 1 1 A ASP 65.646 1 +ATOM 1984 C CB . ASP 252 252 ? A -1.91200 6.37814 -2.59739 1 1 A ASP 65.646 1 +ATOM 1985 C CG . ASP 252 252 ? A -3.36197 6.82083 -2.62408 1 1 A ASP 65.646 1 +ATOM 1986 O OD1 . ASP 252 252 ? A -4.18976 6.22576 -1.89725 1 1 A ASP 65.646 1 +ATOM 1987 O OD2 . ASP 252 252 ? A -3.67613 7.76941 -3.37135 1 1 A ASP 65.646 1 +ATOM 1988 N N . THR 253 253 ? A -3.08732 3.24035 -1.38802 1 1 A THR 64.880 1 +ATOM 1989 C CA . THR 253 253 ? A -3.83047 2.05642 -1.78794 1 1 A THR 64.880 1 +ATOM 1990 C C . THR 253 253 ? A -5.24511 2.38425 -2.24228 1 1 A THR 64.880 1 +ATOM 1991 O O . THR 253 253 ? A -5.93817 1.51052 -2.76319 1 1 A THR 64.880 1 +ATOM 1992 C CB . THR 253 253 ? A -3.88994 1.04370 -0.64301 1 1 A THR 64.880 1 +ATOM 1993 O OG1 . THR 253 253 ? A -4.54360 1.63964 0.48214 1 1 A THR 64.880 1 +ATOM 1994 C CG2 . THR 253 253 ? A -2.48936 0.62874 -0.22952 1 1 A THR 64.880 1 +ATOM 1995 N N . GLY 254 254 ? A -5.67001 3.62719 -2.04460 1 1 A GLY 59.749 1 +ATOM 1996 C CA . GLY 254 254 ? A -6.98979 4.01755 -2.48898 1 1 A GLY 59.749 1 +ATOM 1997 C C . GLY 254 254 ? A -7.09453 4.21576 -3.98401 1 1 A GLY 59.749 1 +ATOM 1998 O O . GLY 254 254 ? A -8.17718 4.07368 -4.55754 1 1 A GLY 59.749 1 +ATOM 1999 N N . VAL 255 255 ? A -5.98625 4.54082 -4.61261 1 1 A VAL 49.190 1 +ATOM 2000 C CA . VAL 255 255 ? A -5.94494 4.73815 -6.04801 1 1 A VAL 49.190 1 +ATOM 2001 C C . VAL 255 255 ? A -5.40891 3.47515 -6.70709 1 1 A VAL 49.190 1 +ATOM 2002 O O . VAL 255 255 ? A -4.49245 2.83430 -6.19571 1 1 A VAL 49.190 1 +ATOM 2003 C CB . VAL 255 255 ? A -5.06656 5.94999 -6.42139 1 1 A VAL 49.190 1 +ATOM 2004 C CG1 . VAL 255 255 ? A -5.03824 6.15480 -7.92677 1 1 A VAL 49.190 1 +ATOM 2005 C CG2 . VAL 255 255 ? A -5.57428 7.20067 -5.72251 1 1 A VAL 49.190 1 +ATOM 2006 N N . GLY 256 256 ? A -5.99493 3.11946 -7.83641 1 1 A GLY 44.478 1 +ATOM 2007 C CA . GLY 256 256 ? A -5.59582 1.92691 -8.55622 1 1 A GLY 44.478 1 +ATOM 2008 C C . GLY 256 256 ? A -6.79460 1.03741 -8.81490 1 1 A GLY 44.478 1 +ATOM 2009 O O . GLY 256 256 ? A -7.38444 0.49392 -7.88170 1 1 A GLY 44.478 1 +ATOM 2010 N N . GLU 257 257 ? A -7.12695 0.89400 -10.08371 1 1 A GLU 38.233 1 +ATOM 2011 C CA . GLU 257 257 ? A -8.33721 0.16295 -10.44816 1 1 A GLU 38.233 1 +ATOM 2012 C C . GLU 257 257 ? A -8.10916 -0.66715 -11.69121 1 1 A GLU 38.233 1 +ATOM 2013 O O . GLU 257 257 ? A -7.60292 -0.14755 -12.68602 1 1 A GLU 38.233 1 +ATOM 2014 C CB . GLU 257 257 ? A -9.49509 1.13121 -10.66415 1 1 A GLU 38.233 1 +ATOM 2015 C CG . GLU 257 257 ? A -9.80870 1.96513 -9.42990 1 1 A GLU 38.233 1 +ATOM 2016 C CD . GLU 257 257 ? A -10.84035 3.05133 -9.68149 1 1 A GLU 38.233 1 +ATOM 2017 O OE1 . GLU 257 257 ? A -11.26183 3.20605 -10.84220 1 1 A GLU 38.233 1 +ATOM 2018 O OE2 . GLU 257 257 ? A -11.21119 3.73669 -8.72329 1 1 A GLU 38.233 1 +ATOM 2019 N N . VAL 1 1 ? B 17.69858 3.43989 -17.58612 1 2 B VAL 85.999 1 +ATOM 2020 C CA . VAL 1 1 ? B 16.84750 4.49547 -17.03638 1 2 B VAL 85.999 1 +ATOM 2021 C C . VAL 1 1 ? B 17.62101 5.80648 -16.99225 1 2 B VAL 85.999 1 +ATOM 2022 O O . VAL 1 1 ? B 18.75427 5.85109 -16.51818 1 2 B VAL 85.999 1 +ATOM 2023 C CB . VAL 1 1 ? B 16.33916 4.13431 -15.62353 1 2 B VAL 85.999 1 +ATOM 2024 C CG1 . VAL 1 1 ? B 15.52688 5.27307 -15.03206 1 2 B VAL 85.999 1 +ATOM 2025 C CG2 . VAL 1 1 ? B 15.51693 2.85529 -15.67812 1 2 B VAL 85.999 1 +ATOM 2026 N N . GLN 2 2 ? B 17.00423 6.85946 -17.49398 1 2 B GLN 91.894 1 +ATOM 2027 C CA . GLN 2 2 ? B 17.65525 8.15759 -17.54545 1 2 B GLN 91.894 1 +ATOM 2028 C C . GLN 2 2 ? B 16.62238 9.26788 -17.44162 1 2 B GLN 91.894 1 +ATOM 2029 O O . GLN 2 2 ? B 15.53017 9.16908 -18.00095 1 2 B GLN 91.894 1 +ATOM 2030 C CB . GLN 2 2 ? B 18.46126 8.31327 -18.83634 1 2 B GLN 91.894 1 +ATOM 2031 C CG . GLN 2 2 ? B 19.29672 9.57950 -18.89144 1 2 B GLN 91.894 1 +ATOM 2032 C CD . GLN 2 2 ? B 20.06384 9.70371 -20.19312 1 2 B GLN 91.894 1 +ATOM 2033 O OE1 . GLN 2 2 ? B 19.80182 8.98476 -21.14891 1 2 B GLN 91.894 1 +ATOM 2034 N NE2 . GLN 2 2 ? B 21.01394 10.61675 -20.24076 1 2 B GLN 91.894 1 +ATOM 2035 N N . LEU 3 3 ? B 16.98013 10.31699 -16.72830 1 2 B LEU 96.174 1 +ATOM 2036 C CA . LEU 3 3 ? B 16.15674 11.50472 -16.57983 1 2 B LEU 96.174 1 +ATOM 2037 C C . LEU 3 3 ? B 16.95286 12.70606 -17.06259 1 2 B LEU 96.174 1 +ATOM 2038 O O . LEU 3 3 ? B 17.99867 13.02577 -16.50103 1 2 B LEU 96.174 1 +ATOM 2039 C CB . LEU 3 3 ? B 15.72335 11.70105 -15.12696 1 2 B LEU 96.174 1 +ATOM 2040 C CG . LEU 3 3 ? B 14.96550 10.54377 -14.47518 1 2 B LEU 96.174 1 +ATOM 2041 C CD1 . LEU 3 3 ? B 14.68066 10.85398 -13.01251 1 2 B LEU 96.174 1 +ATOM 2042 C CD2 . LEU 3 3 ? B 13.68522 10.25945 -15.22204 1 2 B LEU 96.174 1 +ATOM 2043 N N . VAL 4 4 ? B 16.45553 13.35037 -18.10541 1 2 B VAL 96.604 1 +ATOM 2044 C CA . VAL 4 4 ? B 17.13487 14.48570 -18.71192 1 2 B VAL 96.604 1 +ATOM 2045 C C . VAL 4 4 ? B 16.31037 15.74142 -18.47097 1 2 B VAL 96.604 1 +ATOM 2046 O O . VAL 4 4 ? B 15.15713 15.82231 -18.89277 1 2 B VAL 96.604 1 +ATOM 2047 C CB . VAL 4 4 ? B 17.35811 14.27451 -20.21861 1 2 B VAL 96.604 1 +ATOM 2048 C CG1 . VAL 4 4 ? B 18.08058 15.47272 -20.81852 1 2 B VAL 96.604 1 +ATOM 2049 C CG2 . VAL 4 4 ? B 18.15133 12.99610 -20.45592 1 2 B VAL 96.604 1 +ATOM 2050 N N . GLN 5 5 ? B 16.91423 16.70584 -17.80529 1 2 B GLN 96.920 1 +ATOM 2051 C CA . GLN 5 5 ? B 16.23967 17.95427 -17.48685 1 2 B GLN 96.920 1 +ATOM 2052 C C . GLN 5 5 ? B 16.64812 19.05690 -18.45031 1 2 B GLN 96.920 1 +ATOM 2053 O O . GLN 5 5 ? B 17.65128 18.95457 -19.16834 1 2 B GLN 96.920 1 +ATOM 2054 C CB . GLN 5 5 ? B 16.54511 18.37691 -16.04735 1 2 B GLN 96.920 1 +ATOM 2055 C CG . GLN 5 5 ? B 16.12761 17.35704 -15.00005 1 2 B GLN 96.920 1 +ATOM 2056 C CD . GLN 5 5 ? B 16.32963 17.84597 -13.58462 1 2 B GLN 96.920 1 +ATOM 2057 O OE1 . GLN 5 5 ? B 16.66730 17.07808 -12.69365 1 2 B GLN 96.920 1 +ATOM 2058 N NE2 . GLN 5 5 ? B 16.09856 19.12717 -13.35567 1 2 B GLN 96.920 1 +ATOM 2059 N N . SER 6 6 ? B 15.86116 20.10505 -18.46430 1 2 B SER 94.903 1 +ATOM 2060 C CA . SER 6 6 ? B 16.13822 21.24605 -19.31933 1 2 B SER 94.903 1 +ATOM 2061 C C . SER 6 6 ? B 17.34970 22.02084 -18.81028 1 2 B SER 94.903 1 +ATOM 2062 O O . SER 6 6 ? B 17.83081 21.80808 -17.69669 1 2 B SER 94.903 1 +ATOM 2063 C CB . SER 6 6 ? B 14.91589 22.16193 -19.39739 1 2 B SER 94.903 1 +ATOM 2064 O OG . SER 6 6 ? B 14.53700 22.59209 -18.10479 1 2 B SER 94.903 1 +ATOM 2065 N N . GLY 7 7 ? B 17.82473 22.93100 -19.64178 1 2 B GLY 94.851 1 +ATOM 2066 C CA . GLY 7 7 ? B 19.01694 23.68533 -19.31522 1 2 B GLY 94.851 1 +ATOM 2067 C C . GLY 7 7 ? B 18.80253 24.73821 -18.24724 1 2 B GLY 94.851 1 +ATOM 2068 O O . GLY 7 7 ? B 17.68344 25.00467 -17.80679 1 2 B GLY 94.851 1 +ATOM 2069 N N . ALA 8 8 ? B 19.90246 25.32970 -17.83545 1 2 B ALA 93.430 1 +ATOM 2070 C CA . ALA 8 8 ? B 19.86578 26.33576 -16.78658 1 2 B ALA 93.430 1 +ATOM 2071 C C . ALA 8 8 ? B 19.09350 27.56923 -17.23583 1 2 B ALA 93.430 1 +ATOM 2072 O O . ALA 8 8 ? B 19.03427 27.89232 -18.42406 1 2 B ALA 93.430 1 +ATOM 2073 C CB . ALA 8 8 ? B 21.28435 26.71761 -16.36858 1 2 B ALA 93.430 1 +ATOM 2074 N N . GLU 9 9 ? B 18.49733 28.24571 -16.26624 1 2 B GLU 91.833 1 +ATOM 2075 C CA . GLU 9 9 ? B 17.69172 29.42622 -16.52495 1 2 B GLU 91.833 1 +ATOM 2076 C C . GLU 9 9 ? B 18.12875 30.56965 -15.62111 1 2 B GLU 91.833 1 +ATOM 2077 O O . GLU 9 9 ? B 18.50840 30.36043 -14.46900 1 2 B GLU 91.833 1 +ATOM 2078 C CB . GLU 9 9 ? B 16.21164 29.13292 -16.30090 1 2 B GLU 91.833 1 +ATOM 2079 C CG . GLU 9 9 ? B 15.62439 28.11908 -17.26299 1 2 B GLU 91.833 1 +ATOM 2080 C CD . GLU 9 9 ? B 15.37889 28.69033 -18.64672 1 2 B GLU 91.833 1 +ATOM 2081 O OE1 . GLU 9 9 ? B 15.41127 29.92148 -18.79691 1 2 B GLU 91.833 1 +ATOM 2082 O OE2 . GLU 9 9 ? B 15.14581 27.89062 -19.57606 1 2 B GLU 91.833 1 +ATOM 2083 N N . VAL 10 10 ? B 18.07564 31.76859 -16.15920 1 2 B VAL 90.675 1 +ATOM 2084 C CA . VAL 10 10 ? B 18.33342 32.98416 -15.40530 1 2 B VAL 90.675 1 +ATOM 2085 C C . VAL 10 10 ? B 17.12240 33.88686 -15.55861 1 2 B VAL 90.675 1 +ATOM 2086 O O . VAL 10 10 ? B 16.77464 34.27887 -16.67398 1 2 B VAL 90.675 1 +ATOM 2087 C CB . VAL 10 10 ? B 19.60459 33.70608 -15.88511 1 2 B VAL 90.675 1 +ATOM 2088 C CG1 . VAL 10 10 ? B 19.83873 34.96227 -15.05912 1 2 B VAL 90.675 1 +ATOM 2089 C CG2 . VAL 10 10 ? B 20.80518 32.77242 -15.80098 1 2 B VAL 90.675 1 +ATOM 2090 N N . LYS 11 11 ? B 16.48339 34.20646 -14.45360 1 2 B LYS 90.006 1 +ATOM 2091 C CA . LYS 11 11 ? B 15.24924 34.98258 -14.46458 1 2 B LYS 90.006 1 +ATOM 2092 C C . LYS 11 11 ? B 15.34910 36.15751 -13.51082 1 2 B LYS 90.006 1 +ATOM 2093 O O . LYS 11 11 ? B 16.18250 36.18329 -12.60321 1 2 B LYS 90.006 1 +ATOM 2094 C CB . LYS 11 11 ? B 14.04967 34.10282 -14.08530 1 2 B LYS 90.006 1 +ATOM 2095 C CG . LYS 11 11 ? B 13.83406 32.92102 -15.00907 1 2 B LYS 90.006 1 +ATOM 2096 C CD . LYS 11 11 ? B 13.41182 33.35925 -16.40292 1 2 B LYS 90.006 1 +ATOM 2097 C CE . LYS 11 11 ? B 13.12203 32.17046 -17.30107 1 2 B LYS 90.006 1 +ATOM 2098 N NZ . LYS 11 11 ? B 12.68109 32.58694 -18.66550 1 2 B LYS 90.006 1 +ATOM 2099 N N . LYS 12 12 ? B 14.47534 37.12425 -13.72806 1 2 B LYS 84.203 1 +ATOM 2100 C CA . LYS 12 12 ? B 14.36264 38.26686 -12.83837 1 2 B LYS 84.203 1 +ATOM 2101 C C . LYS 12 12 ? B 13.25615 38.03289 -11.81960 1 2 B LYS 84.203 1 +ATOM 2102 O O . LYS 12 12 ? B 12.34459 37.23280 -12.04601 1 2 B LYS 84.203 1 +ATOM 2103 C CB . LYS 12 12 ? B 14.08925 39.54590 -13.63355 1 2 B LYS 84.203 1 +ATOM 2104 C CG . LYS 12 12 ? B 15.23918 39.97842 -14.52238 1 2 B LYS 84.203 1 +ATOM 2105 C CD . LYS 12 12 ? B 14.94030 41.30016 -15.21296 1 2 B LYS 84.203 1 +ATOM 2106 C CE . LYS 12 12 ? B 16.10371 41.77200 -16.07052 1 2 B LYS 84.203 1 +ATOM 2107 N NZ . LYS 12 12 ? B 15.80917 43.06780 -16.73442 1 2 B LYS 84.203 1 +ATOM 2108 N N . PRO 13 13 ? B 13.32858 38.71553 -10.68845 1 2 B PRO 82.735 1 +ATOM 2109 C CA . PRO 13 13 ? B 12.28639 38.54861 -9.67433 1 2 B PRO 82.735 1 +ATOM 2110 C C . PRO 13 13 ? B 10.90883 38.86172 -10.24474 1 2 B PRO 82.735 1 +ATOM 2111 O O . PRO 13 13 ? B 10.73388 39.82893 -10.98156 1 2 B PRO 82.735 1 +ATOM 2112 C CB . PRO 13 13 ? B 12.68355 39.54581 -8.58080 1 2 B PRO 82.735 1 +ATOM 2113 C CG . PRO 13 13 ? B 14.15854 39.68595 -8.72756 1 2 B PRO 82.735 1 +ATOM 2114 C CD . PRO 13 13 ? B 14.41907 39.58503 -10.20999 1 2 B PRO 82.735 1 +ATOM 2115 N N . GLY 14 14 ? B 9.95591 38.02974 -9.90013 1 2 B GLY 84.302 1 +ATOM 2116 C CA . GLY 14 14 ? B 8.60698 38.15444 -10.40224 1 2 B GLY 84.302 1 +ATOM 2117 C C . GLY 14 14 ? B 8.31569 37.32038 -11.62720 1 2 B GLY 84.302 1 +ATOM 2118 O O . GLY 14 14 ? B 7.15001 37.09425 -11.95333 1 2 B GLY 84.302 1 +ATOM 2119 N N . ALA 15 15 ? B 9.34830 36.86195 -12.31276 1 2 B ALA 87.967 1 +ATOM 2120 C CA . ALA 15 15 ? B 9.16170 36.04139 -13.50007 1 2 B ALA 87.967 1 +ATOM 2121 C C . ALA 15 15 ? B 8.83329 34.60439 -13.10972 1 2 B ALA 87.967 1 +ATOM 2122 O O . ALA 15 15 ? B 8.74078 34.25446 -11.93197 1 2 B ALA 87.967 1 +ATOM 2123 C CB . ALA 15 15 ? B 10.41228 36.10029 -14.38150 1 2 B ALA 87.967 1 +ATOM 2124 N N . SER 16 16 ? B 8.65268 33.78712 -14.11053 1 2 B SER 91.266 1 +ATOM 2125 C CA . SER 16 16 ? B 8.37339 32.37562 -13.91008 1 2 B SER 91.266 1 +ATOM 2126 C C . SER 16 16 ? B 9.30624 31.53944 -14.77281 1 2 B SER 91.266 1 +ATOM 2127 O O . SER 16 16 ? B 9.84998 32.01320 -15.77468 1 2 B SER 91.266 1 +ATOM 2128 C CB . SER 16 16 ? B 6.91270 32.04537 -14.23587 1 2 B SER 91.266 1 +ATOM 2129 O OG . SER 16 16 ? B 6.63821 32.29902 -15.60453 1 2 B SER 91.266 1 +ATOM 2130 N N . VAL 17 17 ? B 9.47970 30.28888 -14.36765 1 2 B VAL 93.997 1 +ATOM 2131 C CA . VAL 17 17 ? B 10.34641 29.36445 -15.08280 1 2 B VAL 93.997 1 +ATOM 2132 C C . VAL 17 17 ? B 9.70183 27.98945 -15.08272 1 2 B VAL 93.997 1 +ATOM 2133 O O . VAL 17 17 ? B 9.06845 27.58921 -14.10203 1 2 B VAL 93.997 1 +ATOM 2134 C CB . VAL 17 17 ? B 11.75670 29.30350 -14.44715 1 2 B VAL 93.997 1 +ATOM 2135 C CG1 . VAL 17 17 ? B 11.67313 28.81328 -13.02019 1 2 B VAL 93.997 1 +ATOM 2136 C CG2 . VAL 17 17 ? B 12.67366 28.41809 -15.27575 1 2 B VAL 93.997 1 +ATOM 2137 N N . LYS 18 18 ? B 9.86040 27.29382 -16.19294 1 2 B LYS 95.767 1 +ATOM 2138 C CA . LYS 18 18 ? B 9.31638 25.95216 -16.33807 1 2 B LYS 95.767 1 +ATOM 2139 C C . LYS 18 18 ? B 10.44431 24.98512 -16.65333 1 2 B LYS 95.767 1 +ATOM 2140 O O . LYS 18 18 ? B 11.12097 25.12105 -17.67129 1 2 B LYS 95.767 1 +ATOM 2141 C CB . LYS 18 18 ? B 8.25143 25.90985 -17.43624 1 2 B LYS 95.767 1 +ATOM 2142 C CG . LYS 18 18 ? B 7.48277 24.60588 -17.50696 1 2 B LYS 95.767 1 +ATOM 2143 C CD . LYS 18 18 ? B 6.34621 24.68693 -18.51630 1 2 B LYS 95.767 1 +ATOM 2144 C CE . LYS 18 18 ? B 5.50850 23.42825 -18.52471 1 2 B LYS 95.767 1 +ATOM 2145 N NZ . LYS 18 18 ? B 4.37847 23.51403 -19.49878 1 2 B LYS 95.767 1 +ATOM 2146 N N . VAL 19 19 ? B 10.62671 24.02561 -15.77572 1 2 B VAL 96.836 1 +ATOM 2147 C CA . VAL 19 19 ? B 11.68328 23.03559 -15.90601 1 2 B VAL 96.836 1 +ATOM 2148 C C . VAL 19 19 ? B 11.07224 21.72198 -16.36751 1 2 B VAL 96.836 1 +ATOM 2149 O O . VAL 19 19 ? B 10.04190 21.29192 -15.84706 1 2 B VAL 96.836 1 +ATOM 2150 C CB . VAL 19 19 ? B 12.43336 22.84060 -14.57759 1 2 B VAL 96.836 1 +ATOM 2151 C CG1 . VAL 19 19 ? B 13.52940 21.79819 -14.72322 1 2 B VAL 96.836 1 +ATOM 2152 C CG2 . VAL 19 19 ? B 13.01839 24.16953 -14.11100 1 2 B VAL 96.836 1 +ATOM 2153 N N . SER 20 20 ? B 11.70383 21.09839 -17.33556 1 2 B SER 96.719 1 +ATOM 2154 C CA . SER 20 20 ? B 11.22843 19.83870 -17.88003 1 2 B SER 96.719 1 +ATOM 2155 C C . SER 20 20 ? B 12.13904 18.69118 -17.46366 1 2 B SER 96.719 1 +ATOM 2156 O O . SER 20 20 ? B 13.32152 18.88179 -17.16331 1 2 B SER 96.719 1 +ATOM 2157 C CB . SER 20 20 ? B 11.14681 19.90252 -19.40928 1 2 B SER 96.719 1 +ATOM 2158 O OG . SER 20 20 ? B 12.43583 20.04152 -19.97474 1 2 B SER 96.719 1 +ATOM 2159 N N . CYS 21 21 ? B 11.57045 17.50482 -17.45974 1 2 B CYS 96.424 1 +ATOM 2160 C CA . CYS 21 21 ? B 12.29962 16.29723 -17.10709 1 2 B CYS 96.424 1 +ATOM 2161 C C . CYS 21 21 ? B 11.74410 15.15809 -17.94806 1 2 B CYS 96.424 1 +ATOM 2162 O O . CYS 21 21 ? B 10.63263 14.68547 -17.70285 1 2 B CYS 96.424 1 +ATOM 2163 C CB . CYS 21 21 ? B 12.16638 15.99041 -15.61436 1 2 B CYS 96.424 1 +ATOM 2164 S SG . CYS 21 21 ? B 13.00409 14.48132 -15.06821 1 2 B CYS 96.424 1 +ATOM 2165 N N . LYS 22 22 ? B 12.52692 14.72376 -18.93704 1 2 B LYS 96.289 1 +ATOM 2166 C CA . LYS 22 22 ? B 12.09662 13.66978 -19.83864 1 2 B LYS 96.289 1 +ATOM 2167 C C . LYS 22 22 ? B 12.68729 12.33905 -19.39982 1 2 B LYS 96.289 1 +ATOM 2168 O O . LYS 22 22 ? B 13.89460 12.21943 -19.21521 1 2 B LYS 96.289 1 +ATOM 2169 C CB . LYS 22 22 ? B 12.50359 13.98119 -21.27816 1 2 B LYS 96.289 1 +ATOM 2170 C CG . LYS 22 22 ? B 11.98671 12.96433 -22.28228 1 2 B LYS 96.289 1 +ATOM 2171 C CD . LYS 22 22 ? B 12.26801 13.38896 -23.71523 1 2 B LYS 96.289 1 +ATOM 2172 C CE . LYS 22 22 ? B 11.70213 12.39332 -24.71397 1 2 B LYS 96.289 1 +ATOM 2173 N NZ . LYS 22 22 ? B 11.94086 12.80906 -26.12399 1 2 B LYS 96.289 1 +ATOM 2174 N N . ALA 23 23 ? B 11.81913 11.35710 -19.24698 1 2 B ALA 93.678 1 +ATOM 2175 C CA . ALA 23 23 ? B 12.22449 10.03823 -18.78234 1 2 B ALA 93.678 1 +ATOM 2176 C C . ALA 23 23 ? B 12.35873 9.07198 -19.95083 1 2 B ALA 93.678 1 +ATOM 2177 O O . ALA 23 23 ? B 11.64197 9.16591 -20.94840 1 2 B ALA 93.678 1 +ATOM 2178 C CB . ALA 23 23 ? B 11.22423 9.49686 -17.76633 1 2 B ALA 93.678 1 +ATOM 2179 N N . SER 24 24 ? B 13.27652 8.14901 -19.79990 1 2 B SER 94.371 1 +ATOM 2180 C CA . SER 24 24 ? B 13.50176 7.12382 -20.80089 1 2 B SER 94.371 1 +ATOM 2181 C C . SER 24 24 ? B 14.06120 5.87536 -20.13814 1 2 B SER 94.371 1 +ATOM 2182 O O . SER 24 24 ? B 14.72165 5.94552 -19.10038 1 2 B SER 94.371 1 +ATOM 2183 C CB . SER 24 24 ? B 14.46033 7.61926 -21.89366 1 2 B SER 94.371 1 +ATOM 2184 O OG . SER 24 24 ? B 15.72999 7.93714 -21.34686 1 2 B SER 94.371 1 +ATOM 2185 N N . GLY 25 25 ? B 13.77799 4.74457 -20.75112 1 2 B GLY 92.173 1 +ATOM 2186 C CA . GLY 25 25 ? B 14.28542 3.48221 -20.25915 1 2 B GLY 92.173 1 +ATOM 2187 C C . GLY 25 25 ? B 13.37511 2.74469 -19.30544 1 2 B GLY 92.173 1 +ATOM 2188 O O . GLY 25 25 ? B 13.78472 1.72855 -18.73649 1 2 B GLY 92.173 1 +ATOM 2189 N N . TYR 26 26 ? B 12.16843 3.23893 -19.11807 1 2 B TYR 88.733 1 +ATOM 2190 C CA . TYR 26 26 ? B 11.21237 2.56511 -18.25099 1 2 B TYR 88.733 1 +ATOM 2191 C C . TYR 26 26 ? B 9.80698 3.04249 -18.59430 1 2 B TYR 88.733 1 +ATOM 2192 O O . TYR 26 26 ? B 9.62251 3.97734 -19.37325 1 2 B TYR 88.733 1 +ATOM 2193 C CB . TYR 26 26 ? B 11.54029 2.81994 -16.77180 1 2 B TYR 88.733 1 +ATOM 2194 C CG . TYR 26 26 ? B 11.27234 4.23746 -16.32495 1 2 B TYR 88.733 1 +ATOM 2195 C CD1 . TYR 26 26 ? B 12.20227 5.24827 -16.55410 1 2 B TYR 88.733 1 +ATOM 2196 C CD2 . TYR 26 26 ? B 10.08748 4.56343 -15.66237 1 2 B TYR 88.733 1 +ATOM 2197 C CE1 . TYR 26 26 ? B 11.96415 6.55337 -16.14028 1 2 B TYR 88.733 1 +ATOM 2198 C CE2 . TYR 26 26 ? B 9.84143 5.86578 -15.24515 1 2 B TYR 88.733 1 +ATOM 2199 C CZ . TYR 26 26 ? B 10.78116 6.85391 -15.48869 1 2 B TYR 88.733 1 +ATOM 2200 O OH . TYR 26 26 ? B 10.53226 8.13471 -15.07586 1 2 B TYR 88.733 1 +ATOM 2201 N N . THR 27 27 ? B 8.82166 2.39908 -18.00693 1 2 B THR 83.078 1 +ATOM 2202 C CA . THR 27 27 ? B 7.43265 2.77673 -18.21599 1 2 B THR 83.078 1 +ATOM 2203 C C . THR 27 27 ? B 7.12802 4.02020 -17.39573 1 2 B THR 83.078 1 +ATOM 2204 O O . THR 27 27 ? B 7.04855 3.96640 -16.16886 1 2 B THR 83.078 1 +ATOM 2205 C CB . THR 27 27 ? B 6.49273 1.63698 -17.83578 1 2 B THR 83.078 1 +ATOM 2206 O OG1 . THR 27 27 ? B 6.81609 0.47217 -18.60872 1 2 B THR 83.078 1 +ATOM 2207 C CG2 . THR 27 27 ? B 5.04106 2.02890 -18.11124 1 2 B THR 83.078 1 +ATOM 2208 N N . PHE 28 28 ? B 6.94578 5.12753 -18.09319 1 2 B PHE 90.567 1 +ATOM 2209 C CA . PHE 28 28 ? B 6.77640 6.40970 -17.41918 1 2 B PHE 90.567 1 +ATOM 2210 C C . PHE 28 28 ? B 5.55180 6.43297 -16.50999 1 2 B PHE 90.567 1 +ATOM 2211 O O . PHE 28 28 ? B 5.60968 6.95613 -15.39137 1 2 B PHE 90.567 1 +ATOM 2212 C CB . PHE 28 28 ? B 6.69319 7.52148 -18.46762 1 2 B PHE 90.567 1 +ATOM 2213 C CG . PHE 28 28 ? B 6.45681 8.88518 -17.88739 1 2 B PHE 90.567 1 +ATOM 2214 C CD1 . PHE 28 28 ? B 7.50254 9.60276 -17.32901 1 2 B PHE 90.567 1 +ATOM 2215 C CD2 . PHE 28 28 ? B 5.19160 9.45577 -17.92347 1 2 B PHE 90.567 1 +ATOM 2216 C CE1 . PHE 28 28 ? B 7.29730 10.86695 -16.80447 1 2 B PHE 90.567 1 +ATOM 2217 C CE2 . PHE 28 28 ? B 4.97973 10.72089 -17.40030 1 2 B PHE 90.567 1 +ATOM 2218 C CZ . PHE 28 28 ? B 6.02888 11.42576 -16.84176 1 2 B PHE 90.567 1 +ATOM 2219 N N . THR 29 29 ? B 4.45554 5.85545 -16.95810 1 2 B THR 82.933 1 +ATOM 2220 C CA . THR 29 29 ? B 3.21602 5.92457 -16.20002 1 2 B THR 82.933 1 +ATOM 2221 C C . THR 29 29 ? B 3.22116 5.04195 -14.95913 1 2 B THR 82.933 1 +ATOM 2222 O O . THR 29 29 ? B 2.33722 5.17561 -14.11363 1 2 B THR 82.933 1 +ATOM 2223 C CB . THR 29 29 ? B 2.03149 5.53255 -17.08553 1 2 B THR 82.933 1 +ATOM 2224 O OG1 . THR 29 29 ? B 2.25514 4.22275 -17.61669 1 2 B THR 82.933 1 +ATOM 2225 C CG2 . THR 29 29 ? B 1.88196 6.51697 -18.24397 1 2 B THR 82.933 1 +ATOM 2226 N N . SER 30 30 ? B 4.19382 4.16217 -14.84465 1 2 B SER 78.342 1 +ATOM 2227 C CA . SER 30 30 ? B 4.24122 3.24659 -13.71097 1 2 B SER 78.342 1 +ATOM 2228 C C . SER 30 30 ? B 4.96867 3.81204 -12.50085 1 2 B SER 78.342 1 +ATOM 2229 O O . SER 30 30 ? B 4.98489 3.17406 -11.44763 1 2 B SER 78.342 1 +ATOM 2230 C CB . SER 30 30 ? B 4.90044 1.92772 -14.12218 1 2 B SER 78.342 1 +ATOM 2231 O OG . SER 30 30 ? B 4.15756 1.28092 -15.14113 1 2 B SER 78.342 1 +ATOM 2232 N N . TYR 31 31 ? B 5.55716 4.97583 -12.64183 1 2 B TYR 87.229 1 +ATOM 2233 C CA . TYR 31 31 ? B 6.33313 5.56698 -11.56354 1 2 B TYR 87.229 1 +ATOM 2234 C C . TYR 31 31 ? B 5.89402 6.99912 -11.31516 1 2 B TYR 87.229 1 +ATOM 2235 O O . TYR 31 31 ? B 5.34807 7.66275 -12.19663 1 2 B TYR 87.229 1 +ATOM 2236 C CB . TYR 31 31 ? B 7.83241 5.54062 -11.87605 1 2 B TYR 87.229 1 +ATOM 2237 C CG . TYR 31 31 ? B 8.41721 4.15483 -11.97666 1 2 B TYR 87.229 1 +ATOM 2238 C CD1 . TYR 31 31 ? B 8.32458 3.42508 -13.16206 1 2 B TYR 87.229 1 +ATOM 2239 C CD2 . TYR 31 31 ? B 9.06558 3.57383 -10.89062 1 2 B TYR 87.229 1 +ATOM 2240 C CE1 . TYR 31 31 ? B 8.85775 2.14774 -13.25850 1 2 B TYR 87.229 1 +ATOM 2241 C CE2 . TYR 31 31 ? B 9.60562 2.29647 -10.98247 1 2 B TYR 87.229 1 +ATOM 2242 C CZ . TYR 31 31 ? B 9.49807 1.58934 -12.16540 1 2 B TYR 87.229 1 +ATOM 2243 O OH . TYR 31 31 ? B 10.02829 0.33037 -12.26030 1 2 B TYR 87.229 1 +ATOM 2244 N N . ALA 32 32 ? B 6.14235 7.45417 -10.10310 1 2 B ALA 86.262 1 +ATOM 2245 C CA . ALA 32 32 ? B 5.90075 8.84180 -9.74507 1 2 B ALA 86.262 1 +ATOM 2246 C C . ALA 32 32 ? B 7.18879 9.63725 -9.89605 1 2 B ALA 86.262 1 +ATOM 2247 O O . ALA 32 32 ? B 8.29070 9.10713 -9.72189 1 2 B ALA 86.262 1 +ATOM 2248 C CB . ALA 32 32 ? B 5.37460 8.95367 -8.31468 1 2 B ALA 86.262 1 +ATOM 2249 N N . MET 33 33 ? B 7.03359 10.90899 -10.23132 1 2 B MET 93.786 1 +ATOM 2250 C CA . MET 33 33 ? B 8.17796 11.78896 -10.41730 1 2 B MET 93.786 1 +ATOM 2251 C C . MET 33 33 ? B 8.17376 12.85583 -9.33280 1 2 B MET 93.786 1 +ATOM 2252 O O . MET 33 33 ? B 7.19050 13.57788 -9.16592 1 2 B MET 93.786 1 +ATOM 2253 C CB . MET 33 33 ? B 8.14906 12.42988 -11.80003 1 2 B MET 93.786 1 +ATOM 2254 C CG . MET 33 33 ? B 9.43591 13.16117 -12.15359 1 2 B MET 93.786 1 +ATOM 2255 S SD . MET 33 33 ? B 10.82765 12.04231 -12.42964 1 2 B MET 93.786 1 +ATOM 2256 C CE . MET 33 33 ? B 10.37329 11.33882 -14.01373 1 2 B MET 93.786 1 +ATOM 2257 N N . HIS 34 34 ? B 9.26155 12.94846 -8.60865 1 2 B HIS 95.391 1 +ATOM 2258 C CA . HIS 34 34 ? B 9.40775 13.91128 -7.52719 1 2 B HIS 95.391 1 +ATOM 2259 C C . HIS 34 34 ? B 10.31329 15.05679 -7.96499 1 2 B HIS 95.391 1 +ATOM 2260 O O . HIS 34 34 ? B 11.16304 14.90111 -8.84130 1 2 B HIS 95.391 1 +ATOM 2261 C CB . HIS 34 34 ? B 9.98928 13.25003 -6.27541 1 2 B HIS 95.391 1 +ATOM 2262 C CG . HIS 34 34 ? B 9.02834 12.34108 -5.57308 1 2 B HIS 95.391 1 +ATOM 2263 N ND1 . HIS 34 34 ? B 8.52804 11.20352 -6.13188 1 2 B HIS 95.391 1 +ATOM 2264 C CD2 . HIS 34 34 ? B 8.50075 12.42009 -4.32961 1 2 B HIS 95.391 1 +ATOM 2265 C CE1 . HIS 34 34 ? B 7.71824 10.61354 -5.26725 1 2 B HIS 95.391 1 +ATOM 2266 N NE2 . HIS 34 34 ? B 7.68898 11.32438 -4.17225 1 2 B HIS 95.391 1 +ATOM 2267 N N . TRP 35 35 ? B 10.11980 16.19546 -7.32493 1 2 B TRP 97.481 1 +ATOM 2268 C CA . TRP 35 35 ? B 10.95919 17.36371 -7.56104 1 2 B TRP 97.481 1 +ATOM 2269 C C . TRP 35 35 ? B 11.58586 17.80629 -6.24838 1 2 B TRP 97.481 1 +ATOM 2270 O O . TRP 35 35 ? B 10.89287 17.97483 -5.23771 1 2 B TRP 97.481 1 +ATOM 2271 C CB . TRP 35 35 ? B 10.14834 18.50379 -8.17847 1 2 B TRP 97.481 1 +ATOM 2272 C CG . TRP 35 35 ? B 9.73634 18.22394 -9.58845 1 2 B TRP 97.481 1 +ATOM 2273 C CD1 . TRP 35 35 ? B 8.59141 17.61886 -10.00082 1 2 B TRP 97.481 1 +ATOM 2274 C CD2 . TRP 35 35 ? B 10.47387 18.52940 -10.77367 1 2 B TRP 97.481 1 +ATOM 2275 N NE1 . TRP 35 35 ? B 8.57179 17.52418 -11.36618 1 2 B TRP 97.481 1 +ATOM 2276 C CE2 . TRP 35 35 ? B 9.70698 18.07745 -11.87172 1 2 B TRP 97.481 1 +ATOM 2277 C CE3 . TRP 35 35 ? B 11.70958 19.13926 -11.02095 1 2 B TRP 97.481 1 +ATOM 2278 C CZ2 . TRP 35 35 ? B 10.13237 18.22219 -13.18416 1 2 B TRP 97.481 1 +ATOM 2279 C CZ3 . TRP 35 35 ? B 12.13435 19.28561 -12.33319 1 2 B TRP 97.481 1 +ATOM 2280 C CH2 . TRP 35 35 ? B 11.35072 18.83314 -13.39696 1 2 B TRP 97.481 1 +ATOM 2281 N N . VAL 36 36 ? B 12.88619 17.97367 -6.29399 1 2 B VAL 96.969 1 +ATOM 2282 C CA . VAL 36 36 ? B 13.65981 18.37159 -5.12548 1 2 B VAL 96.969 1 +ATOM 2283 C C . VAL 36 36 ? B 14.58054 19.50811 -5.53673 1 2 B VAL 96.969 1 +ATOM 2284 O O . VAL 36 36 ? B 15.23359 19.43068 -6.57823 1 2 B VAL 96.969 1 +ATOM 2285 C CB . VAL 36 36 ? B 14.48621 17.19585 -4.55962 1 2 B VAL 96.969 1 +ATOM 2286 C CG1 . VAL 36 36 ? B 15.34036 17.64765 -3.38675 1 2 B VAL 96.969 1 +ATOM 2287 C CG2 . VAL 36 36 ? B 13.56517 16.05671 -4.15315 1 2 B VAL 96.969 1 +ATOM 2288 N N . ARG 37 37 ? B 14.65471 20.55034 -4.72196 1 2 B ARG 94.756 1 +ATOM 2289 C CA . ARG 37 37 ? B 15.54285 21.67269 -4.98762 1 2 B ARG 94.756 1 +ATOM 2290 C C . ARG 37 37 ? B 16.62083 21.76237 -3.92263 1 2 B ARG 94.756 1 +ATOM 2291 O O . ARG 37 37 ? B 16.45190 21.28023 -2.79791 1 2 B ARG 94.756 1 +ATOM 2292 C CB . ARG 37 37 ? B 14.76156 22.98727 -5.05875 1 2 B ARG 94.756 1 +ATOM 2293 C CG . ARG 37 37 ? B 14.42147 23.59813 -3.72289 1 2 B ARG 94.756 1 +ATOM 2294 C CD . ARG 37 37 ? B 13.83836 24.99241 -3.90700 1 2 B ARG 94.756 1 +ATOM 2295 N NE . ARG 37 37 ? B 13.64875 25.69773 -2.64631 1 2 B ARG 94.756 1 +ATOM 2296 C CZ . ARG 37 37 ? B 13.23129 26.95594 -2.55657 1 2 B ARG 94.756 1 +ATOM 2297 N NH1 . ARG 37 37 ? B 12.94487 27.64867 -3.65538 1 2 B ARG 94.756 1 +ATOM 2298 N NH2 . ARG 37 37 ? B 13.09796 27.52723 -1.36284 1 2 B ARG 94.756 1 +ATOM 2299 N N . GLN 38 38 ? B 17.71940 22.37923 -4.30439 1 2 B GLN 94.707 1 +ATOM 2300 C CA . GLN 38 38 ? B 18.85563 22.53567 -3.41014 1 2 B GLN 94.707 1 +ATOM 2301 C C . GLN 38 38 ? B 19.48977 23.89453 -3.65263 1 2 B GLN 94.707 1 +ATOM 2302 O O . GLN 38 38 ? B 20.08600 24.12650 -4.70606 1 2 B GLN 94.707 1 +ATOM 2303 C CB . GLN 38 38 ? B 19.88332 21.42123 -3.62457 1 2 B GLN 94.707 1 +ATOM 2304 C CG . GLN 38 38 ? B 21.05297 21.47984 -2.65303 1 2 B GLN 94.707 1 +ATOM 2305 C CD . GLN 38 38 ? B 22.05778 20.37113 -2.88432 1 2 B GLN 94.707 1 +ATOM 2306 O OE1 . GLN 38 38 ? B 22.29320 19.95808 -4.01964 1 2 B GLN 94.707 1 +ATOM 2307 N NE2 . GLN 38 38 ? B 22.66074 19.87677 -1.81432 1 2 B GLN 94.707 1 +ATOM 2308 N N . ALA 39 39 ? B 19.33829 24.76218 -2.67919 1 2 B ALA 88.975 1 +ATOM 2309 C CA . ALA 39 39 ? B 19.98707 26.06039 -2.76130 1 2 B ALA 88.975 1 +ATOM 2310 C C . ALA 39 39 ? B 21.49607 25.88709 -2.62735 1 2 B ALA 88.975 1 +ATOM 2311 O O . ALA 39 39 ? B 21.97096 24.93071 -2.01245 1 2 B ALA 88.975 1 +ATOM 2312 C CB . ALA 39 39 ? B 19.44995 26.99803 -1.68249 1 2 B ALA 88.975 1 +ATOM 2313 N N . PRO 40 40 ? B 22.26585 26.80829 -3.20222 1 2 B PRO 85.200 1 +ATOM 2314 C CA . PRO 40 40 ? B 23.72086 26.65299 -3.16487 1 2 B PRO 85.200 1 +ATOM 2315 C C . PRO 40 40 ? B 24.23539 26.49855 -1.73959 1 2 B PRO 85.200 1 +ATOM 2316 O O . PRO 40 40 ? B 24.00003 27.34996 -0.88502 1 2 B PRO 85.200 1 +ATOM 2317 C CB . PRO 40 40 ? B 24.22729 27.94373 -3.81124 1 2 B PRO 85.200 1 +ATOM 2318 C CG . PRO 40 40 ? B 23.12363 28.36719 -4.71268 1 2 B PRO 85.200 1 +ATOM 2319 C CD . PRO 40 40 ? B 21.85586 27.97928 -3.99717 1 2 B PRO 85.200 1 +ATOM 2320 N N . GLY 41 41 ? B 24.92150 25.39362 -1.50558 1 2 B GLY 86.020 1 +ATOM 2321 C CA . GLY 41 41 ? B 25.48644 25.12335 -0.20536 1 2 B GLY 86.020 1 +ATOM 2322 C C . GLY 41 41 ? B 24.50405 24.72397 0.86735 1 2 B GLY 86.020 1 +ATOM 2323 O O . GLY 41 41 ? B 24.87307 24.67414 2.04296 1 2 B GLY 86.020 1 +ATOM 2324 N N . GLN 42 42 ? B 23.28813 24.44395 0.49613 1 2 B GLN 86.788 1 +ATOM 2325 C CA . GLN 42 42 ? B 22.25953 24.09416 1.46390 1 2 B GLN 86.788 1 +ATOM 2326 C C . GLN 42 42 ? B 21.75859 22.67689 1.24046 1 2 B GLN 86.788 1 +ATOM 2327 O O . GLN 42 42 ? B 22.14142 21.99663 0.29131 1 2 B GLN 86.788 1 +ATOM 2328 C CB . GLN 42 42 ? B 21.10571 25.09256 1.39955 1 2 B GLN 86.788 1 +ATOM 2329 C CG . GLN 42 42 ? B 21.51767 26.51718 1.72450 1 2 B GLN 86.788 1 +ATOM 2330 C CD . GLN 42 42 ? B 20.34254 27.47055 1.78814 1 2 B GLN 86.788 1 +ATOM 2331 O OE1 . GLN 42 42 ? B 19.19368 27.06639 1.65648 1 2 B GLN 86.788 1 +ATOM 2332 N NE2 . GLN 42 42 ? B 20.62939 28.74653 1.99685 1 2 B GLN 86.788 1 +ATOM 2333 N N . ARG 43 43 ? B 20.89715 22.24485 2.12620 1 2 B ARG 87.199 1 +ATOM 2334 C CA . ARG 43 43 ? B 20.38844 20.88622 2.10193 1 2 B ARG 87.199 1 +ATOM 2335 C C . ARG 43 43 ? B 19.32961 20.71223 1.02546 1 2 B ARG 87.199 1 +ATOM 2336 O O . ARG 43 43 ? B 18.82589 21.67418 0.44679 1 2 B ARG 87.199 1 +ATOM 2337 C CB . ARG 43 43 ? B 19.81061 20.49729 3.46296 1 2 B ARG 87.199 1 +ATOM 2338 C CG . ARG 43 43 ? B 18.60905 21.32046 3.84939 1 2 B ARG 87.199 1 +ATOM 2339 C CD . ARG 43 43 ? B 18.00462 20.83253 5.14973 1 2 B ARG 87.199 1 +ATOM 2340 N NE . ARG 43 43 ? B 16.84878 21.61942 5.55177 1 2 B ARG 87.199 1 +ATOM 2341 C CZ . ARG 43 43 ? B 16.03698 21.31243 6.55538 1 2 B ARG 87.199 1 +ATOM 2342 N NH1 . ARG 43 43 ? B 16.25633 20.20929 7.27092 1 2 B ARG 87.199 1 +ATOM 2343 N NH2 . ARG 43 43 ? B 15.00814 22.10268 6.84910 1 2 B ARG 87.199 1 +ATOM 2344 N N . LEU 44 44 ? B 19.00742 19.47404 0.76250 1 2 B LEU 95.269 1 +ATOM 2345 C CA . LEU 44 44 ? B 17.97002 19.14237 -0.19936 1 2 B LEU 95.269 1 +ATOM 2346 C C . LEU 44 44 ? B 16.59414 19.41892 0.39525 1 2 B LEU 95.269 1 +ATOM 2347 O O . LEU 44 44 ? B 16.37475 19.25915 1.59990 1 2 B LEU 95.269 1 +ATOM 2348 C CB . LEU 44 44 ? B 18.08094 17.67712 -0.61890 1 2 B LEU 95.269 1 +ATOM 2349 C CG . LEU 44 44 ? B 19.38281 17.27585 -1.30732 1 2 B LEU 95.269 1 +ATOM 2350 C CD1 . LEU 44 44 ? B 19.50545 15.75764 -1.37660 1 2 B LEU 95.269 1 +ATOM 2351 C CD2 . LEU 44 44 ? B 19.44467 17.87828 -2.69874 1 2 B LEU 95.269 1 +ATOM 2352 N N . GLU 45 45 ? B 15.65578 19.81953 -0.46956 1 2 B GLU 90.917 1 +ATOM 2353 C CA . GLU 45 45 ? B 14.31519 20.18372 -0.02712 1 2 B GLU 90.917 1 +ATOM 2354 C C . GLU 45 45 ? B 13.29378 19.61119 -0.99535 1 2 B GLU 90.917 1 +ATOM 2355 O O . GLU 45 45 ? B 13.32154 19.91648 -2.18838 1 2 B GLU 90.917 1 +ATOM 2356 C CB . GLU 45 45 ? B 14.17801 21.70176 0.07348 1 2 B GLU 90.917 1 +ATOM 2357 C CG . GLU 45 45 ? B 12.89171 22.16975 0.72847 1 2 B GLU 90.917 1 +ATOM 2358 C CD . GLU 45 45 ? B 12.86375 23.67706 0.93853 1 2 B GLU 90.917 1 +ATOM 2359 O OE1 . GLU 45 45 ? B 13.62678 24.38823 0.24944 1 2 B GLU 90.917 1 +ATOM 2360 O OE2 . GLU 45 45 ? B 12.07919 24.15026 1.78353 1 2 B GLU 90.917 1 +ATOM 2361 N N . TRP 46 46 ? B 12.40563 18.79215 -0.47395 1 2 B TRP 93.956 1 +ATOM 2362 C CA . TRP 46 46 ? B 11.38226 18.15439 -1.29082 1 2 B TRP 93.956 1 +ATOM 2363 C C . TRP 46 46 ? B 10.26502 19.14310 -1.59710 1 2 B TRP 93.956 1 +ATOM 2364 O O . TRP 46 46 ? B 9.77284 19.84043 -0.70382 1 2 B TRP 93.956 1 +ATOM 2365 C CB . TRP 46 46 ? B 10.82772 16.92599 -0.56378 1 2 B TRP 93.956 1 +ATOM 2366 C CG . TRP 46 46 ? B 9.77013 16.18198 -1.31448 1 2 B TRP 93.956 1 +ATOM 2367 C CD1 . TRP 46 46 ? B 9.95696 15.27758 -2.31921 1 2 B TRP 93.956 1 +ATOM 2368 C CD2 . TRP 46 46 ? B 8.35274 16.25241 -1.09821 1 2 B TRP 93.956 1 +ATOM 2369 N NE1 . TRP 46 46 ? B 8.74619 14.78997 -2.75432 1 2 B TRP 93.956 1 +ATOM 2370 C CE2 . TRP 46 46 ? B 7.74461 15.37124 -2.02090 1 2 B TRP 93.956 1 +ATOM 2371 C CE3 . TRP 46 46 ? B 7.54625 16.97803 -0.21225 1 2 B TRP 93.956 1 +ATOM 2372 C CZ2 . TRP 46 46 ? B 6.36123 15.19221 -2.07279 1 2 B TRP 93.956 1 +ATOM 2373 C CZ3 . TRP 46 46 ? B 6.16831 16.79982 -0.27007 1 2 B TRP 93.956 1 +ATOM 2374 C CH2 . TRP 46 46 ? B 5.59235 15.91712 -1.19273 1 2 B TRP 93.956 1 +ATOM 2375 N N . MET 47 47 ? B 9.88825 19.19886 -2.85873 1 2 B MET 94.099 1 +ATOM 2376 C CA . MET 47 47 ? B 8.87100 20.13624 -3.30631 1 2 B MET 94.099 1 +ATOM 2377 C C . MET 47 47 ? B 7.52822 19.47222 -3.56494 1 2 B MET 94.099 1 +ATOM 2378 O O . MET 47 47 ? B 6.48459 20.02977 -3.21804 1 2 B MET 94.099 1 +ATOM 2379 C CB . MET 47 47 ? B 9.33538 20.86042 -4.57143 1 2 B MET 94.099 1 +ATOM 2380 C CG . MET 47 47 ? B 10.64543 21.59715 -4.41695 1 2 B MET 94.099 1 +ATOM 2381 S SD . MET 47 47 ? B 11.14204 22.45749 -5.92609 1 2 B MET 94.099 1 +ATOM 2382 C CE . MET 47 47 ? B 9.83650 23.68293 -6.05264 1 2 B MET 94.099 1 +ATOM 2383 N N . GLY 48 48 ? B 7.51240 18.31065 -4.18322 1 2 B GLY 93.630 1 +ATOM 2384 C CA . GLY 48 48 ? B 6.27063 17.63137 -4.49836 1 2 B GLY 93.630 1 +ATOM 2385 C C . GLY 48 48 ? B 6.49847 16.51641 -5.49020 1 2 B GLY 93.630 1 +ATOM 2386 O O . GLY 48 48 ? B 7.63138 16.24298 -5.89740 1 2 B GLY 93.630 1 +ATOM 2387 N N . TRP 49 49 ? B 5.40615 15.87809 -5.87650 1 2 B TRP 92.456 1 +ATOM 2388 C CA . TRP 49 49 ? B 5.47424 14.78948 -6.83376 1 2 B TRP 92.456 1 +ATOM 2389 C C . TRP 49 49 ? B 4.22094 14.75389 -7.67765 1 2 B TRP 92.456 1 +ATOM 2390 O O . TRP 49 49 ? B 3.22374 15.41708 -7.38515 1 2 B TRP 92.456 1 +ATOM 2391 C CB . TRP 49 49 ? B 5.69589 13.43401 -6.13429 1 2 B TRP 92.456 1 +ATOM 2392 C CG . TRP 49 49 ? B 4.64810 13.04088 -5.13683 1 2 B TRP 92.456 1 +ATOM 2393 C CD1 . TRP 49 49 ? B 4.79478 13.12963 -3.76081 1 2 B TRP 92.456 1 +ATOM 2394 C CD2 . TRP 49 49 ? B 3.38470 12.41937 -5.36353 1 2 B TRP 92.456 1 +ATOM 2395 N NE1 . TRP 49 49 ? B 3.68299 12.63875 -3.14228 1 2 B TRP 92.456 1 +ATOM 2396 C CE2 . TRP 49 49 ? B 2.77929 12.19617 -4.10707 1 2 B TRP 92.456 1 +ATOM 2397 C CE3 . TRP 49 49 ? B 2.68219 12.04463 -6.50530 1 2 B TRP 92.456 1 +ATOM 2398 C CZ2 . TRP 49 49 ? B 1.53016 11.61849 -3.95396 1 2 B TRP 92.456 1 +ATOM 2399 C CZ3 . TRP 49 49 ? B 1.43033 11.46384 -6.35851 1 2 B TRP 92.456 1 +ATOM 2400 C CH2 . TRP 49 49 ? B 0.86361 11.25686 -5.09859 1 2 B TRP 92.456 1 +ATOM 2401 N N . ILE 50 50 ? B 4.29664 13.95875 -8.73880 1 2 B ILE 93.423 1 +ATOM 2402 C CA . ILE 50 50 ? B 3.16798 13.74130 -9.61784 1 2 B ILE 93.423 1 +ATOM 2403 C C . ILE 50 50 ? B 3.14628 12.27912 -10.03068 1 2 B ILE 93.423 1 +ATOM 2404 O O . ILE 50 50 ? B 4.17888 11.70458 -10.37535 1 2 B ILE 93.423 1 +ATOM 2405 C CB . ILE 50 50 ? B 3.22832 14.65406 -10.86038 1 2 B ILE 93.423 1 +ATOM 2406 C CG1 . ILE 50 50 ? B 1.97892 14.43480 -11.72976 1 2 B ILE 93.423 1 +ATOM 2407 C CG2 . ILE 50 50 ? B 4.50863 14.41578 -11.66285 1 2 B ILE 93.423 1 +ATOM 2408 C CD1 . ILE 50 50 ? B 1.83490 15.45811 -12.83805 1 2 B ILE 93.423 1 +ATOM 2409 N N . LYS 51 51 ? B 1.97060 11.68214 -9.96348 1 2 B LYS 81.842 1 +ATOM 2410 C CA . LYS 51 51 ? B 1.79599 10.29914 -10.36932 1 2 B LYS 81.842 1 +ATOM 2411 C C . LYS 51 51 ? B 1.60725 10.20295 -11.87418 1 2 B LYS 81.842 1 +ATOM 2412 O O . LYS 51 51 ? B 1.40656 11.19482 -12.57280 1 2 B LYS 81.842 1 +ATOM 2413 C CB . LYS 51 51 ? B 0.59914 9.67249 -9.64742 1 2 B LYS 81.842 1 +ATOM 2414 C CG . LYS 51 51 ? B 0.76840 9.53512 -8.15017 1 2 B LYS 81.842 1 +ATOM 2415 C CD . LYS 51 51 ? B -0.43150 8.85169 -7.52815 1 2 B LYS 81.842 1 +ATOM 2416 C CE . LYS 51 51 ? B -0.28023 8.66204 -6.02910 1 2 B LYS 81.842 1 +ATOM 2417 N NZ . LYS 51 51 ? B -1.46920 8.00941 -5.42399 1 2 B LYS 81.842 1 +ATOM 2418 N N . GLY 52 52 ? B 1.66050 8.97305 -12.36577 1 2 B GLY 78.791 1 +ATOM 2419 C CA . GLY 52 52 ? B 1.44299 8.76074 -13.78231 1 2 B GLY 78.791 1 +ATOM 2420 C C . GLY 52 52 ? B 0.04785 9.12753 -14.25068 1 2 B GLY 78.791 1 +ATOM 2421 O O . GLY 52 52 ? B -0.14326 9.45704 -15.42019 1 2 B GLY 78.791 1 +ATOM 2422 N N . ASN 53 53 ? B -0.91440 9.08862 -13.36163 1 2 B ASN 74.069 1 +ATOM 2423 C CA . ASN 53 53 ? B -2.28260 9.43279 -13.71363 1 2 B ASN 74.069 1 +ATOM 2424 C C . ASN 53 53 ? B -2.57120 10.92019 -13.59244 1 2 B ASN 74.069 1 +ATOM 2425 O O . ASN 53 53 ? B -3.69626 11.34113 -13.86128 1 2 B ASN 74.069 1 +ATOM 2426 C CB . ASN 53 53 ? B -3.26616 8.63824 -12.85645 1 2 B ASN 74.069 1 +ATOM 2427 C CG . ASN 53 53 ? B -3.14284 8.94465 -11.37889 1 2 B ASN 74.069 1 +ATOM 2428 O OD1 . ASN 53 53 ? B -2.35367 9.78746 -10.95536 1 2 B ASN 74.069 1 +ATOM 2429 N ND2 . ASN 53 53 ? B -3.93957 8.25054 -10.57520 1 2 B ASN 74.069 1 +ATOM 2430 N N . GLY 54 54 ? B -1.59695 11.70803 -13.17031 1 2 B GLY 84.212 1 +ATOM 2431 C CA . GLY 54 54 ? B -1.75462 13.14393 -13.08511 1 2 B GLY 84.212 1 +ATOM 2432 C C . GLY 54 54 ? B -1.96745 13.69446 -11.69152 1 2 B GLY 84.212 1 +ATOM 2433 O O . GLY 54 54 ? B -1.89405 14.91048 -11.50954 1 2 B GLY 84.212 1 +ATOM 2434 N N . ASN 55 55 ? B -2.22412 12.85333 -10.71808 1 2 B ASN 82.212 1 +ATOM 2435 C CA . ASN 55 55 ? B -2.40915 13.33171 -9.36210 1 2 B ASN 82.212 1 +ATOM 2436 C C . ASN 55 55 ? B -1.10300 13.88700 -8.81518 1 2 B ASN 82.212 1 +ATOM 2437 O O . ASN 55 55 ? B -0.02380 13.36776 -9.09825 1 2 B ASN 82.212 1 +ATOM 2438 C CB . ASN 55 55 ? B -2.92632 12.21932 -8.45887 1 2 B ASN 82.212 1 +ATOM 2439 C CG . ASN 55 55 ? B -4.32089 11.76872 -8.84105 1 2 B ASN 82.212 1 +ATOM 2440 O OD1 . ASN 55 55 ? B -5.06459 12.50433 -9.49358 1 2 B ASN 82.212 1 +ATOM 2441 N ND2 . ASN 55 55 ? B -4.68058 10.56008 -8.42768 1 2 B ASN 82.212 1 +ATOM 2442 N N . THR 56 56 ? B -1.21079 14.92515 -8.01137 1 2 B THR 90.881 1 +ATOM 2443 C CA . THR 56 56 ? B -0.04653 15.60332 -7.47746 1 2 B THR 90.881 1 +ATOM 2444 C C . THR 56 56 ? B -0.16763 15.75911 -5.97129 1 2 B THR 90.881 1 +ATOM 2445 O O . THR 56 56 ? B -1.25725 15.67588 -5.39364 1 2 B THR 90.881 1 +ATOM 2446 C CB . THR 56 56 ? B 0.15052 16.98601 -8.11505 1 2 B THR 90.881 1 +ATOM 2447 O OG1 . THR 56 56 ? B -0.97992 17.81074 -7.82118 1 2 B THR 90.881 1 +ATOM 2448 C CG2 . THR 56 56 ? B 0.31604 16.86747 -9.61738 1 2 B THR 90.881 1 +ATOM 2449 N N . ARG 57 57 ? B 0.97761 15.98669 -5.35735 1 2 B ARG 86.428 1 +ATOM 2450 C CA . ARG 57 57 ? B 1.04240 16.28807 -3.93583 1 2 B ARG 86.428 1 +ATOM 2451 C C . ARG 57 57 ? B 2.23961 17.18447 -3.70106 1 2 B ARG 86.428 1 +ATOM 2452 O O . ARG 57 57 ? B 3.34809 16.86673 -4.12608 1 2 B ARG 86.428 1 +ATOM 2453 C CB . ARG 57 57 ? B 1.14453 15.01648 -3.10444 1 2 B ARG 86.428 1 +ATOM 2454 C CG . ARG 57 57 ? B 1.04679 15.24610 -1.61386 1 2 B ARG 86.428 1 +ATOM 2455 C CD . ARG 57 57 ? B 0.64751 13.96915 -0.89363 1 2 B ARG 86.428 1 +ATOM 2456 N NE . ARG 57 57 ? B 0.39593 14.18338 0.52779 1 2 B ARG 86.428 1 +ATOM 2457 C CZ . ARG 57 57 ? B -0.13277 13.26750 1.33885 1 2 B ARG 86.428 1 +ATOM 2458 N NH1 . ARG 57 57 ? B -0.45751 12.06434 0.86344 1 2 B ARG 86.428 1 +ATOM 2459 N NH2 . ARG 57 57 ? B -0.34243 13.54352 2.61259 1 2 B ARG 86.428 1 +ATOM 2460 N N . TYR 58 58 ? B 2.01119 18.29017 -3.01628 1 2 B TYR 90.500 1 +ATOM 2461 C CA . TYR 58 58 ? B 3.01770 19.32049 -2.84695 1 2 B TYR 90.500 1 +ATOM 2462 C C . TYR 58 58 ? B 3.37980 19.49806 -1.38408 1 2 B TYR 90.500 1 +ATOM 2463 O O . TYR 58 58 ? B 2.56882 19.26587 -0.48641 1 2 B TYR 90.500 1 +ATOM 2464 C CB . TYR 58 58 ? B 2.53699 20.67096 -3.38876 1 2 B TYR 90.500 1 +ATOM 2465 C CG . TYR 58 58 ? B 2.23529 20.69565 -4.86156 1 2 B TYR 90.500 1 +ATOM 2466 C CD1 . TYR 58 58 ? B 0.99584 20.27937 -5.33674 1 2 B TYR 90.500 1 +ATOM 2467 C CD2 . TYR 58 58 ? B 3.16950 21.16228 -5.77213 1 2 B TYR 90.500 1 +ATOM 2468 C CE1 . TYR 58 58 ? B 0.70283 20.31096 -6.69108 1 2 B TYR 90.500 1 +ATOM 2469 C CE2 . TYR 58 58 ? B 2.88409 21.19967 -7.12837 1 2 B TYR 90.500 1 +ATOM 2470 C CZ . TYR 58 58 ? B 1.65422 20.77256 -7.58210 1 2 B TYR 90.500 1 +ATOM 2471 O OH . TYR 58 58 ? B 1.36258 20.81017 -8.92086 1 2 B TYR 90.500 1 +ATOM 2472 N N . ASN 59 59 ? B 4.59857 19.89667 -1.16584 1 2 B ASN 88.875 1 +ATOM 2473 C CA . ASN 59 59 ? B 4.96184 20.48771 0.10619 1 2 B ASN 88.875 1 +ATOM 2474 C C . ASN 59 59 ? B 4.21922 21.81294 0.22490 1 2 B ASN 88.875 1 +ATOM 2475 O O . ASN 59 59 ? B 4.21201 22.60867 -0.71090 1 2 B ASN 88.875 1 +ATOM 2476 C CB . ASN 59 59 ? B 6.47512 20.68802 0.18165 1 2 B ASN 88.875 1 +ATOM 2477 C CG . ASN 59 59 ? B 6.93749 21.15152 1.54685 1 2 B ASN 88.875 1 +ATOM 2478 O OD1 . ASN 59 59 ? B 6.31328 22.00107 2.18229 1 2 B ASN 88.875 1 +ATOM 2479 N ND2 . ASN 59 59 ? B 8.05537 20.60151 1.99866 1 2 B ASN 88.875 1 +ATOM 2480 N N . GLN 60 60 ? B 3.59489 22.03583 1.37407 1 2 B GLN 80.315 1 +ATOM 2481 C CA . GLN 60 60 ? B 2.77150 23.22611 1.52480 1 2 B GLN 80.315 1 +ATOM 2482 C C . GLN 60 60 ? B 3.56219 24.50004 1.26599 1 2 B GLN 80.315 1 +ATOM 2483 O O . GLN 60 60 ? B 3.00035 25.50483 0.83398 1 2 B GLN 80.315 1 +ATOM 2484 C CB . GLN 60 60 ? B 2.15375 23.26407 2.92129 1 2 B GLN 80.315 1 +ATOM 2485 C CG . GLN 60 60 ? B 1.15854 24.39397 3.11448 1 2 B GLN 80.315 1 +ATOM 2486 C CD . GLN 60 60 ? B 0.52966 24.40032 4.49444 1 2 B GLN 80.315 1 +ATOM 2487 O OE1 . GLN 60 60 ? B 0.86926 23.58011 5.34315 1 2 B GLN 80.315 1 +ATOM 2488 N NE2 . GLN 60 60 ? B -0.38915 25.32156 4.72028 1 2 B GLN 80.315 1 +ATOM 2489 N N . LYS 61 61 ? B 4.85218 24.45116 1.50937 1 2 B LYS 82.046 1 +ATOM 2490 C CA . LYS 61 61 ? B 5.68705 25.61642 1.26229 1 2 B LYS 82.046 1 +ATOM 2491 C C . LYS 61 61 ? B 5.69840 26.00620 -0.21031 1 2 B LYS 82.046 1 +ATOM 2492 O O . LYS 61 61 ? B 5.84247 27.18594 -0.54122 1 2 B LYS 82.046 1 +ATOM 2493 C CB . LYS 61 61 ? B 7.11223 25.34958 1.74850 1 2 B LYS 82.046 1 +ATOM 2494 C CG . LYS 61 61 ? B 8.06490 26.50836 1.53934 1 2 B LYS 82.046 1 +ATOM 2495 C CD . LYS 61 61 ? B 9.45700 26.18720 2.04750 1 2 B LYS 82.046 1 +ATOM 2496 C CE . LYS 61 61 ? B 10.42187 27.32530 1.81344 1 2 B LYS 82.046 1 +ATOM 2497 N NZ . LYS 61 61 ? B 11.78989 27.01214 2.28685 1 2 B LYS 82.046 1 +ATOM 2498 N N . PHE 62 62 ? B 5.55011 25.04077 -1.09733 1 2 B PHE 87.297 1 +ATOM 2499 C CA . PHE 62 62 ? B 5.62660 25.27448 -2.53468 1 2 B PHE 87.297 1 +ATOM 2500 C C . PHE 62 62 ? B 4.29060 25.10488 -3.24175 1 2 B PHE 87.297 1 +ATOM 2501 O O . PHE 62 62 ? B 4.23939 25.16835 -4.46922 1 2 B PHE 87.297 1 +ATOM 2502 C CB . PHE 62 62 ? B 6.65440 24.33750 -3.17345 1 2 B PHE 87.297 1 +ATOM 2503 C CG . PHE 62 62 ? B 8.02640 24.44691 -2.57591 1 2 B PHE 87.297 1 +ATOM 2504 C CD1 . PHE 62 62 ? B 8.88546 25.45785 -2.96458 1 2 B PHE 87.297 1 +ATOM 2505 C CD2 . PHE 62 62 ? B 8.45167 23.53673 -1.62442 1 2 B PHE 87.297 1 +ATOM 2506 C CE1 . PHE 62 62 ? B 10.15132 25.56107 -2.41629 1 2 B PHE 87.297 1 +ATOM 2507 C CE2 . PHE 62 62 ? B 9.71773 23.63527 -1.06884 1 2 B PHE 87.297 1 +ATOM 2508 C CZ . PHE 62 62 ? B 10.56647 24.64882 -1.46964 1 2 B PHE 87.297 1 +ATOM 2509 N N . LYS 63 63 ? B 3.21892 24.90300 -2.49657 1 2 B LYS 80.632 1 +ATOM 2510 C CA . LYS 63 63 ? B 1.93309 24.65613 -3.13171 1 2 B LYS 80.632 1 +ATOM 2511 C C . LYS 63 63 ? B 1.48593 25.83263 -3.98907 1 2 B LYS 80.632 1 +ATOM 2512 O O . LYS 63 63 ? B 0.93828 25.63540 -5.07739 1 2 B LYS 80.632 1 +ATOM 2513 C CB . LYS 63 63 ? B 0.87708 24.32836 -2.07410 1 2 B LYS 80.632 1 +ATOM 2514 C CG . LYS 63 63 ? B -0.45043 23.88578 -2.65276 1 2 B LYS 80.632 1 +ATOM 2515 C CD . LYS 63 63 ? B -1.40137 23.41100 -1.57016 1 2 B LYS 80.632 1 +ATOM 2516 C CE . LYS 63 63 ? B -2.71300 22.92225 -2.14185 1 2 B LYS 80.632 1 +ATOM 2517 N NZ . LYS 63 63 ? B -3.63328 22.41110 -1.08245 1 2 B LYS 80.632 1 +ATOM 2518 N N . ASP 64 64 ? B 1.70802 27.03201 -3.52467 1 2 B ASP 78.984 1 +ATOM 2519 C CA . ASP 64 64 ? B 1.37508 28.22193 -4.29234 1 2 B ASP 78.984 1 +ATOM 2520 C C . ASP 64 64 ? B 2.52305 28.68922 -5.17795 1 2 B ASP 78.984 1 +ATOM 2521 O O . ASP 64 64 ? B 2.33300 29.58851 -6.00428 1 2 B ASP 78.984 1 +ATOM 2522 C CB . ASP 64 64 ? B 0.95964 29.35637 -3.35122 1 2 B ASP 78.984 1 +ATOM 2523 C CG . ASP 64 64 ? B -0.30118 29.03292 -2.57574 1 2 B ASP 78.984 1 +ATOM 2524 O OD1 . ASP 64 64 ? B -1.13445 28.25763 -3.07770 1 2 B ASP 78.984 1 +ATOM 2525 O OD2 . ASP 64 64 ? B -0.45486 29.56929 -1.46340 1 2 B ASP 78.984 1 +ATOM 2526 N N . LYS 65 65 ? B 3.68146 28.10617 -5.00606 1 2 B LYS 81.138 1 +ATOM 2527 C CA . LYS 65 65 ? B 4.87173 28.51826 -5.73115 1 2 B LYS 81.138 1 +ATOM 2528 C C . LYS 65 65 ? B 5.11209 27.68440 -6.97980 1 2 B LYS 81.138 1 +ATOM 2529 O O . LYS 65 65 ? B 5.47191 28.22248 -8.03555 1 2 B LYS 81.138 1 +ATOM 2530 C CB . LYS 65 65 ? B 6.08427 28.44824 -4.80821 1 2 B LYS 81.138 1 +ATOM 2531 C CG . LYS 65 65 ? B 7.34368 29.07540 -5.37810 1 2 B LYS 81.138 1 +ATOM 2532 C CD . LYS 65 65 ? B 7.23107 30.59089 -5.40041 1 2 B LYS 81.138 1 +ATOM 2533 C CE . LYS 65 65 ? B 8.55021 31.24022 -5.79234 1 2 B LYS 81.138 1 +ATOM 2534 N NZ . LYS 65 65 ? B 8.47525 32.71903 -5.71888 1 2 B LYS 81.138 1 +ATOM 2535 N N . ALA 66 66 ? B 4.93386 26.38753 -6.86862 1 2 B ALA 89.364 1 +ATOM 2536 C CA . ALA 66 66 ? B 5.24833 25.46541 -7.94825 1 2 B ALA 89.364 1 +ATOM 2537 C C . ALA 66 66 ? B 3.99832 24.76583 -8.45732 1 2 B ALA 89.364 1 +ATOM 2538 O O . ALA 66 66 ? B 3.04488 24.53511 -7.71026 1 2 B ALA 89.364 1 +ATOM 2539 C CB . ALA 66 66 ? B 6.27011 24.42578 -7.49134 1 2 B ALA 89.364 1 +ATOM 2540 N N . THR 67 67 ? B 4.02625 24.43726 -9.73405 1 2 B THR 93.577 1 +ATOM 2541 C CA . THR 67 67 ? B 2.97473 23.66046 -10.37076 1 2 B THR 93.577 1 +ATOM 2542 C C . THR 67 67 ? B 3.62361 22.50730 -11.11935 1 2 B THR 93.577 1 +ATOM 2543 O O . THR 67 67 ? B 4.43133 22.72306 -12.02283 1 2 B THR 93.577 1 +ATOM 2544 C CB . THR 67 67 ? B 2.15190 24.51848 -11.33334 1 2 B THR 93.577 1 +ATOM 2545 O OG1 . THR 67 67 ? B 1.54062 25.60114 -10.61043 1 2 B THR 93.577 1 +ATOM 2546 C CG2 . THR 67 67 ? B 1.06445 23.67216 -11.99109 1 2 B THR 93.577 1 +ATOM 2547 N N . ILE 68 68 ? B 3.26813 21.29397 -10.74741 1 2 B ILE 95.829 1 +ATOM 2548 C CA . ILE 68 68 ? B 3.84844 20.09645 -11.33125 1 2 B ILE 95.829 1 +ATOM 2549 C C . ILE 68 68 ? B 2.84107 19.45977 -12.27617 1 2 B ILE 95.829 1 +ATOM 2550 O O . ILE 68 68 ? B 1.69247 19.21182 -11.90169 1 2 B ILE 95.829 1 +ATOM 2551 C CB . ILE 68 68 ? B 4.27673 19.09511 -10.24582 1 2 B ILE 95.829 1 +ATOM 2552 C CG1 . ILE 68 68 ? B 5.30979 19.73586 -9.31144 1 2 B ILE 95.829 1 +ATOM 2553 C CG2 . ILE 68 68 ? B 4.83628 17.83426 -10.88422 1 2 B ILE 95.829 1 +ATOM 2554 C CD1 . ILE 68 68 ? B 5.69722 18.85960 -8.13677 1 2 B ILE 95.829 1 +ATOM 2555 N N . THR 69 69 ? B 3.28198 19.20520 -13.49060 1 2 B THR 95.131 1 +ATOM 2556 C CA . THR 69 69 ? B 2.44650 18.56717 -14.49650 1 2 B THR 95.131 1 +ATOM 2557 C C . THR 69 69 ? B 3.24554 17.47417 -15.19071 1 2 B THR 95.131 1 +ATOM 2558 O O . THR 69 69 ? B 4.45636 17.33846 -14.99443 1 2 B THR 95.131 1 +ATOM 2559 C CB . THR 69 69 ? B 1.92942 19.58163 -15.53005 1 2 B THR 95.131 1 +ATOM 2560 O OG1 . THR 69 69 ? B 3.04668 20.21725 -16.15592 1 2 B THR 95.131 1 +ATOM 2561 C CG2 . THR 69 69 ? B 1.06811 20.63847 -14.86421 1 2 B THR 95.131 1 +ATOM 2562 N N . ALA 70 70 ? B 2.55856 16.69477 -16.00243 1 2 B ALA 92.711 1 +ATOM 2563 C CA . ALA 70 70 ? B 3.19388 15.60608 -16.72200 1 2 B ALA 92.711 1 +ATOM 2564 C C . ALA 70 70 ? B 2.49836 15.39290 -18.05535 1 2 B ALA 92.711 1 +ATOM 2565 O O . ALA 70 70 ? B 1.29188 15.62101 -18.18308 1 2 B ALA 92.711 1 +ATOM 2566 C CB . ALA 70 70 ? B 3.17298 14.31388 -15.90528 1 2 B ALA 92.711 1 +ATOM 2567 N N . ASP 71 71 ? B 3.27117 14.96118 -19.02745 1 2 B ASP 93.196 1 +ATOM 2568 C CA . ASP 71 71 ? B 2.76877 14.62873 -20.35423 1 2 B ASP 93.196 1 +ATOM 2569 C C . ASP 71 71 ? B 3.17272 13.19413 -20.66129 1 2 B ASP 93.196 1 +ATOM 2570 O O . ASP 71 71 ? B 4.32803 12.92496 -21.00016 1 2 B ASP 93.196 1 +ATOM 2571 C CB . ASP 71 71 ? B 3.32693 15.59549 -21.40163 1 2 B ASP 93.196 1 +ATOM 2572 C CG . ASP 71 71 ? B 2.78345 15.32161 -22.79230 1 2 B ASP 93.196 1 +ATOM 2573 O OD1 . ASP 71 71 ? B 1.78574 14.57900 -22.91978 1 2 B ASP 93.196 1 +ATOM 2574 O OD2 . ASP 71 71 ? B 3.35293 15.85772 -23.76440 1 2 B ASP 93.196 1 +ATOM 2575 N N . THR 72 72 ? B 2.21098 12.29400 -20.54395 1 2 B THR 87.556 1 +ATOM 2576 C CA . THR 72 72 ? B 2.51647 10.88308 -20.73862 1 2 B THR 87.556 1 +ATOM 2577 C C . THR 72 72 ? B 2.82887 10.55488 -22.19212 1 2 B THR 87.556 1 +ATOM 2578 O O . THR 72 72 ? B 3.50398 9.55910 -22.46510 1 2 B THR 87.556 1 +ATOM 2579 C CB . THR 72 72 ? B 1.35490 10.00747 -20.26141 1 2 B THR 87.556 1 +ATOM 2580 O OG1 . THR 72 72 ? B 0.16445 10.37709 -20.96525 1 2 B THR 87.556 1 +ATOM 2581 C CG2 . THR 72 72 ? B 1.12069 10.19820 -18.76930 1 2 B THR 87.556 1 +ATOM 2582 N N . SER 73 73 ? B 2.36410 11.36294 -23.11602 1 2 B SER 90.808 1 +ATOM 2583 C CA . SER 73 73 ? B 2.63661 11.10102 -24.52175 1 2 B SER 90.808 1 +ATOM 2584 C C . SER 73 73 ? B 4.10917 11.28727 -24.86156 1 2 B SER 90.808 1 +ATOM 2585 O O . SER 73 73 ? B 4.62640 10.62729 -25.76571 1 2 B SER 90.808 1 +ATOM 2586 C CB . SER 73 73 ? B 1.78046 12.01262 -25.40501 1 2 B SER 90.808 1 +ATOM 2587 O OG . SER 73 73 ? B 2.14277 13.36982 -25.23930 1 2 B SER 90.808 1 +ATOM 2588 N N . SER 74 74 ? B 4.77113 12.17116 -24.15445 1 2 B SER 92.613 1 +ATOM 2589 C CA . SER 74 74 ? B 6.18994 12.41924 -24.37216 1 2 B SER 92.613 1 +ATOM 2590 C C . SER 74 74 ? B 7.05900 11.96371 -23.20456 1 2 B SER 92.613 1 +ATOM 2591 O O . SER 74 74 ? B 8.26602 12.22453 -23.21666 1 2 B SER 92.613 1 +ATOM 2592 C CB . SER 74 74 ? B 6.43869 13.90591 -24.63410 1 2 B SER 92.613 1 +ATOM 2593 O OG . SER 74 74 ? B 6.05383 14.69457 -23.52445 1 2 B SER 92.613 1 +ATOM 2594 N N . ASN 75 75 ? B 6.46993 11.31919 -22.21828 1 2 B ASN 93.713 1 +ATOM 2595 C CA . ASN 75 75 ? B 7.21219 10.84282 -21.05766 1 2 B ASN 93.713 1 +ATOM 2596 C C . ASN 75 75 ? B 8.00307 11.96942 -20.40824 1 2 B ASN 93.713 1 +ATOM 2597 O O . ASN 75 75 ? B 9.18085 11.81690 -20.07575 1 2 B ASN 93.713 1 +ATOM 2598 C CB . ASN 75 75 ? B 8.14248 9.68970 -21.44190 1 2 B ASN 93.713 1 +ATOM 2599 C CG . ASN 75 75 ? B 7.37825 8.47425 -21.92744 1 2 B ASN 93.713 1 +ATOM 2600 O OD1 . ASN 75 75 ? B 6.21290 8.27948 -21.57615 1 2 B ASN 93.713 1 +ATOM 2601 N ND2 . ASN 75 75 ? B 8.02551 7.64754 -22.73469 1 2 B ASN 93.713 1 +ATOM 2602 N N . THR 76 76 ? B 7.34667 13.09810 -20.21872 1 2 B THR 95.681 1 +ATOM 2603 C CA . THR 76 76 ? B 8.00012 14.28249 -19.68890 1 2 B THR 95.681 1 +ATOM 2604 C C . THR 76 76 ? B 7.20583 14.84615 -18.52285 1 2 B THR 95.681 1 +ATOM 2605 O O . THR 76 76 ? B 5.97955 14.96093 -18.59038 1 2 B THR 95.681 1 +ATOM 2606 C CB . THR 76 76 ? B 8.16092 15.34921 -20.77461 1 2 B THR 95.681 1 +ATOM 2607 O OG1 . THR 76 76 ? B 8.88747 14.81509 -21.88733 1 2 B THR 95.681 1 +ATOM 2608 C CG2 . THR 76 76 ? B 8.91131 16.55846 -20.22630 1 2 B THR 95.681 1 +ATOM 2609 N N . ALA 77 77 ? B 7.90520 15.17808 -17.46783 1 2 B ALA 96.044 1 +ATOM 2610 C CA . ALA 77 77 ? B 7.32580 15.84648 -16.31619 1 2 B ALA 96.044 1 +ATOM 2611 C C . ALA 77 77 ? B 7.81645 17.28512 -16.27363 1 2 B ALA 96.044 1 +ATOM 2612 O O . ALA 77 77 ? B 8.94915 17.57899 -16.65414 1 2 B ALA 96.044 1 +ATOM 2613 C CB . ALA 77 77 ? B 7.68698 15.12495 -15.01850 1 2 B ALA 96.044 1 +ATOM 2614 N N . TYR 78 78 ? B 6.95874 18.17520 -15.79348 1 2 B TYR 96.927 1 +ATOM 2615 C CA . TYR 78 78 ? B 7.26344 19.59669 -15.76014 1 2 B TYR 96.927 1 +ATOM 2616 C C . TYR 78 78 ? B 7.05902 20.15062 -14.36286 1 2 B TYR 96.927 1 +ATOM 2617 O O . TYR 78 78 ? B 6.22883 19.65893 -13.59444 1 2 B TYR 96.927 1 +ATOM 2618 C CB . TYR 78 78 ? B 6.38996 20.37877 -16.74508 1 2 B TYR 96.927 1 +ATOM 2619 C CG . TYR 78 78 ? B 6.54203 19.94225 -18.18250 1 2 B TYR 96.927 1 +ATOM 2620 C CD1 . TYR 78 78 ? B 7.55736 20.45829 -18.98372 1 2 B TYR 96.927 1 +ATOM 2621 C CD2 . TYR 78 78 ? B 5.66346 19.02328 -18.73962 1 2 B TYR 96.927 1 +ATOM 2622 C CE1 . TYR 78 78 ? B 7.69469 20.06667 -20.30428 1 2 B TYR 96.927 1 +ATOM 2623 C CE2 . TYR 78 78 ? B 5.79584 18.62312 -20.06156 1 2 B TYR 96.927 1 +ATOM 2624 C CZ . TYR 78 78 ? B 6.80794 19.14731 -20.83821 1 2 B TYR 96.927 1 +ATOM 2625 O OH . TYR 78 78 ? B 6.94137 18.75367 -22.15107 1 2 B TYR 96.927 1 +ATOM 2626 N N . MET 79 79 ? B 7.82209 21.17317 -14.05752 1 2 B MET 95.775 1 +ATOM 2627 C CA . MET 79 79 ? B 7.65881 21.93341 -12.82708 1 2 B MET 95.775 1 +ATOM 2628 C C . MET 79 79 ? B 7.81366 23.40200 -13.15897 1 2 B MET 95.775 1 +ATOM 2629 O O . MET 79 79 ? B 8.83371 23.81183 -13.72037 1 2 B MET 95.775 1 +ATOM 2630 C CB . MET 79 79 ? B 8.68662 21.52497 -11.77528 1 2 B MET 95.775 1 +ATOM 2631 C CG . MET 79 79 ? B 8.53168 22.28260 -10.46828 1 2 B MET 95.775 1 +ATOM 2632 S SD . MET 79 79 ? B 10.02235 22.29601 -9.45975 1 2 B MET 95.775 1 +ATOM 2633 C CE . MET 79 79 ? B 11.16136 23.14523 -10.55850 1 2 B MET 95.775 1 +ATOM 2634 N N . GLN 80 80 ? B 6.80886 24.17381 -12.82628 1 2 B GLN 95.443 1 +ATOM 2635 C CA . GLN 80 80 ? B 6.81112 25.59915 -13.10182 1 2 B GLN 95.443 1 +ATOM 2636 C C . GLN 80 80 ? B 6.81809 26.38014 -11.79567 1 2 B GLN 95.443 1 +ATOM 2637 O O . GLN 80 80 ? B 5.99691 26.13247 -10.91290 1 2 B GLN 95.443 1 +ATOM 2638 C CB . GLN 80 80 ? B 5.60472 25.99708 -13.95163 1 2 B GLN 95.443 1 +ATOM 2639 C CG . GLN 80 80 ? B 5.53348 27.48575 -14.25104 1 2 B GLN 95.443 1 +ATOM 2640 C CD . GLN 80 80 ? B 4.40952 27.83839 -15.20710 1 2 B GLN 95.443 1 +ATOM 2641 O OE1 . GLN 80 80 ? B 3.91720 26.99644 -15.94779 1 2 B GLN 95.443 1 +ATOM 2642 N NE2 . GLN 80 80 ? B 4.00425 29.09394 -15.20920 1 2 B GLN 95.443 1 +ATOM 2643 N N . LEU 81 81 ? B 7.73196 27.31858 -11.69360 1 2 B LEU 93.638 1 +ATOM 2644 C CA . LEU 81 81 ? B 7.83866 28.19289 -10.53549 1 2 B LEU 93.638 1 +ATOM 2645 C C . LEU 81 81 ? B 7.37811 29.58878 -10.91991 1 2 B LEU 93.638 1 +ATOM 2646 O O . LEU 81 81 ? B 7.79587 30.12368 -11.94614 1 2 B LEU 93.638 1 +ATOM 2647 C CB . LEU 81 81 ? B 9.27600 28.23534 -10.01773 1 2 B LEU 93.638 1 +ATOM 2648 C CG . LEU 81 81 ? B 9.87878 26.90803 -9.57508 1 2 B LEU 93.638 1 +ATOM 2649 C CD1 . LEU 81 81 ? B 11.35483 27.07624 -9.23949 1 2 B LEU 93.638 1 +ATOM 2650 C CD2 . LEU 81 81 ? B 9.12012 26.35339 -8.38212 1 2 B LEU 93.638 1 +ATOM 2651 N N . SER 82 82 ? B 6.53299 30.16492 -10.10332 1 2 B SER 87.133 1 +ATOM 2652 C CA . SER 82 82 ? B 5.96251 31.47784 -10.35395 1 2 B SER 87.133 1 +ATOM 2653 C C . SER 82 82 ? B 6.40547 32.46290 -9.28368 1 2 B SER 87.133 1 +ATOM 2654 O O . SER 82 82 ? B 6.77261 32.07901 -8.17323 1 2 B SER 87.133 1 +ATOM 2655 C CB . SER 82 82 ? B 4.43515 31.40714 -10.40103 1 2 B SER 87.133 1 +ATOM 2656 O OG . SER 82 82 ? B 3.99973 30.51017 -11.40681 1 2 B SER 87.133 1 +ATOM 2657 N N . SER 83 83 ? B 6.36730 33.74123 -9.63724 1 2 B SER 83.599 1 +ATOM 2658 C CA . SER 83 83 ? B 6.72389 34.81729 -8.71906 1 2 B SER 83.599 1 +ATOM 2659 C C . SER 83 83 ? B 8.08839 34.56498 -8.09544 1 2 B SER 83.599 1 +ATOM 2660 O O . SER 83 83 ? B 8.24601 34.51117 -6.87400 1 2 B SER 83.599 1 +ATOM 2661 C CB . SER 83 83 ? B 5.64787 34.98172 -7.64387 1 2 B SER 83.599 1 +ATOM 2662 O OG . SER 83 83 ? B 4.38635 35.27314 -8.22036 1 2 B SER 83.599 1 +ATOM 2663 N N . LEU 84 84 ? B 9.07931 34.42392 -8.95574 1 2 B LEU 89.065 1 +ATOM 2664 C CA . LEU 84 84 ? B 10.41156 34.07537 -8.49990 1 2 B LEU 89.065 1 +ATOM 2665 C C . LEU 84 84 ? B 11.01412 35.18187 -7.64794 1 2 B LEU 89.065 1 +ATOM 2666 O O . LEU 84 84 ? B 10.82326 36.36969 -7.90557 1 2 B LEU 89.065 1 +ATOM 2667 C CB . LEU 84 84 ? B 11.32203 33.78703 -9.69040 1 2 B LEU 89.065 1 +ATOM 2668 C CG . LEU 84 84 ? B 10.94631 32.58878 -10.55344 1 2 B LEU 89.065 1 +ATOM 2669 C CD1 . LEU 84 84 ? B 11.81658 32.52919 -11.79634 1 2 B LEU 89.065 1 +ATOM 2670 C CD2 . LEU 84 84 ? B 11.05548 31.30394 -9.75661 1 2 B LEU 89.065 1 +ATOM 2671 N N . THR 85 85 ? B 11.74466 34.77477 -6.62674 1 2 B THR 83.113 1 +ATOM 2672 C CA . THR 85 85 ? B 12.50152 35.67464 -5.77290 1 2 B THR 83.113 1 +ATOM 2673 C C . THR 85 85 ? B 13.92303 35.14816 -5.65632 1 2 B THR 83.113 1 +ATOM 2674 O O . THR 85 85 ? B 14.25495 34.07305 -6.16288 1 2 B THR 83.113 1 +ATOM 2675 C CB . THR 85 85 ? B 11.87491 35.80231 -4.37730 1 2 B THR 83.113 1 +ATOM 2676 O OG1 . THR 85 85 ? B 11.95833 34.54314 -3.70141 1 2 B THR 83.113 1 +ATOM 2677 C CG2 . THR 85 85 ? B 10.41631 36.21462 -4.47677 1 2 B THR 83.113 1 +ATOM 2678 N N . SER 86 86 ? B 14.75576 35.91230 -5.00129 1 2 B SER 82.015 1 +ATOM 2679 C CA . SER 86 86 ? B 16.13599 35.49157 -4.82073 1 2 B SER 82.015 1 +ATOM 2680 C C . SER 86 86 ? B 16.23934 34.20015 -4.01895 1 2 B SER 82.015 1 +ATOM 2681 O O . SER 86 86 ? B 17.22058 33.46473 -4.16274 1 2 B SER 82.015 1 +ATOM 2682 C CB . SER 86 86 ? B 16.93305 36.59824 -4.12589 1 2 B SER 82.015 1 +ATOM 2683 O OG . SER 86 86 ? B 16.38304 36.89747 -2.85877 1 2 B SER 82.015 1 +ATOM 2684 N N . GLU 87 87 ? B 15.25655 33.92783 -3.19821 1 2 B GLU 82.962 1 +ATOM 2685 C CA . GLU 87 87 ? B 15.25970 32.70177 -2.41665 1 2 B GLU 82.962 1 +ATOM 2686 C C . GLU 87 87 ? B 15.04119 31.46619 -3.27609 1 2 B GLU 82.962 1 +ATOM 2687 O O . GLU 87 87 ? B 15.32727 30.34944 -2.83780 1 2 B GLU 82.962 1 +ATOM 2688 C CB . GLU 87 87 ? B 14.18922 32.76778 -1.32869 1 2 B GLU 82.962 1 +ATOM 2689 C CG . GLU 87 87 ? B 14.38500 33.89712 -0.33441 1 2 B GLU 82.962 1 +ATOM 2690 C CD . GLU 87 87 ? B 13.28658 33.98307 0.70226 1 2 B GLU 82.962 1 +ATOM 2691 O OE1 . GLU 87 87 ? B 12.29983 33.23785 0.59542 1 2 B GLU 82.962 1 +ATOM 2692 O OE2 . GLU 87 87 ? B 13.40864 34.80854 1.62115 1 2 B GLU 82.962 1 +ATOM 2693 N N . ASP 88 88 ? B 14.54200 31.65073 -4.47638 1 2 B ASP 89.825 1 +ATOM 2694 C CA . ASP 88 88 ? B 14.26639 30.53385 -5.36675 1 2 B ASP 89.825 1 +ATOM 2695 C C . ASP 88 88 ? B 15.47906 30.12597 -6.19895 1 2 B ASP 89.825 1 +ATOM 2696 O O . ASP 88 88 ? B 15.39025 29.17340 -6.97813 1 2 B ASP 89.825 1 +ATOM 2697 C CB . ASP 88 88 ? B 13.09721 30.87979 -6.29750 1 2 B ASP 89.825 1 +ATOM 2698 C CG . ASP 88 88 ? B 11.80350 31.12534 -5.54748 1 2 B ASP 89.825 1 +ATOM 2699 O OD1 . ASP 88 88 ? B 11.47021 30.30960 -4.66652 1 2 B ASP 89.825 1 +ATOM 2700 O OD2 . ASP 88 88 ? B 11.11730 32.11625 -5.84798 1 2 B ASP 89.825 1 +ATOM 2701 N N . SER 89 89 ? B 16.58379 30.81907 -6.04158 1 2 B SER 90.970 1 +ATOM 2702 C CA . SER 89 89 ? B 17.79457 30.45258 -6.75671 1 2 B SER 90.970 1 +ATOM 2703 C C . SER 89 89 ? B 18.33753 29.14589 -6.19332 1 2 B SER 90.970 1 +ATOM 2704 O O . SER 89 89 ? B 18.77874 29.08839 -5.04521 1 2 B SER 90.970 1 +ATOM 2705 C CB . SER 89 89 ? B 18.84003 31.56058 -6.64914 1 2 B SER 90.970 1 +ATOM 2706 O OG . SER 89 89 ? B 18.36488 32.76807 -7.21990 1 2 B SER 90.970 1 +ATOM 2707 N N . ALA 90 90 ? B 18.29437 28.12272 -6.99865 1 2 B ALA 94.147 1 +ATOM 2708 C CA . ALA 90 90 ? B 18.70131 26.80163 -6.55101 1 2 B ALA 94.147 1 +ATOM 2709 C C . ALA 90 90 ? B 18.79875 25.87131 -7.74711 1 2 B ALA 94.147 1 +ATOM 2710 O O . ALA 90 90 ? B 18.44014 26.23408 -8.87160 1 2 B ALA 94.147 1 +ATOM 2711 C CB . ALA 90 90 ? B 17.72004 26.25127 -5.51117 1 2 B ALA 94.147 1 +ATOM 2712 N N . VAL 91 91 ? B 19.30085 24.68136 -7.48705 1 2 B VAL 96.399 1 +ATOM 2713 C CA . VAL 91 91 ? B 19.32903 23.62208 -8.47985 1 2 B VAL 96.399 1 +ATOM 2714 C C . VAL 91 91 ? B 18.12673 22.71729 -8.24543 1 2 B VAL 96.399 1 +ATOM 2715 O O . VAL 91 91 ? B 17.92814 22.21033 -7.13630 1 2 B VAL 96.399 1 +ATOM 2716 C CB . VAL 91 91 ? B 20.63253 22.81112 -8.40579 1 2 B VAL 96.399 1 +ATOM 2717 C CG1 . VAL 91 91 ? B 20.63343 21.70597 -9.45358 1 2 B VAL 96.399 1 +ATOM 2718 C CG2 . VAL 91 91 ? B 21.83239 23.73472 -8.60731 1 2 B VAL 96.399 1 +ATOM 2719 N N . TYR 92 92 ? B 17.33438 22.52540 -9.27325 1 2 B TYR 97.486 1 +ATOM 2720 C CA . TYR 92 92 ? B 16.10209 21.75859 -9.17145 1 2 B TYR 97.486 1 +ATOM 2721 C C . TYR 92 92 ? B 16.28178 20.40533 -9.84192 1 2 B TYR 97.486 1 +ATOM 2722 O O . TYR 92 92 ? B 16.65791 20.32530 -11.01174 1 2 B TYR 97.486 1 +ATOM 2723 C CB . TYR 92 92 ? B 14.93867 22.52726 -9.80123 1 2 B TYR 97.486 1 +ATOM 2724 C CG . TYR 92 92 ? B 14.59637 23.79280 -9.04638 1 2 B TYR 97.486 1 +ATOM 2725 C CD1 . TYR 92 92 ? B 15.33592 24.95716 -9.23051 1 2 B TYR 97.486 1 +ATOM 2726 C CD2 . TYR 92 92 ? B 13.54265 23.81705 -8.13914 1 2 B TYR 97.486 1 +ATOM 2727 C CE1 . TYR 92 92 ? B 15.03463 26.11747 -8.53016 1 2 B TYR 97.486 1 +ATOM 2728 C CE2 . TYR 92 92 ? B 13.23567 24.97364 -7.43547 1 2 B TYR 97.486 1 +ATOM 2729 C CZ . TYR 92 92 ? B 13.98321 26.12120 -7.63702 1 2 B TYR 97.486 1 +ATOM 2730 O OH . TYR 92 92 ? B 13.68388 27.26705 -6.93848 1 2 B TYR 97.486 1 +ATOM 2731 N N . TYR 93 93 ? B 16.00224 19.36044 -9.10055 1 2 B TYR 97.755 1 +ATOM 2732 C CA . TYR 93 93 ? B 16.14672 17.99274 -9.58013 1 2 B TYR 97.755 1 +ATOM 2733 C C . TYR 93 93 ? B 14.78447 17.33069 -9.72160 1 2 B TYR 97.755 1 +ATOM 2734 O O . TYR 93 93 ? B 13.86121 17.59835 -8.95447 1 2 B TYR 97.755 1 +ATOM 2735 C CB . TYR 93 93 ? B 16.99835 17.15285 -8.62355 1 2 B TYR 97.755 1 +ATOM 2736 C CG . TYR 93 93 ? B 18.38867 17.67019 -8.36875 1 2 B TYR 97.755 1 +ATOM 2737 C CD1 . TYR 93 93 ? B 18.63841 18.53802 -7.30333 1 2 B TYR 97.755 1 +ATOM 2738 C CD2 . TYR 93 93 ? B 19.45462 17.27843 -9.16802 1 2 B TYR 97.755 1 +ATOM 2739 C CE1 . TYR 93 93 ? B 19.92198 19.00930 -7.05507 1 2 B TYR 97.755 1 +ATOM 2740 C CE2 . TYR 93 93 ? B 20.73833 17.74503 -8.92003 1 2 B TYR 97.755 1 +ATOM 2741 C CZ . TYR 93 93 ? B 20.96857 18.61110 -7.86614 1 2 B TYR 97.755 1 +ATOM 2742 O OH . TYR 93 93 ? B 22.23386 19.07120 -7.61626 1 2 B TYR 97.755 1 +ATOM 2743 N N . CYS 94 94 ? B 14.67602 16.47607 -10.70227 1 2 B CYS 96.317 1 +ATOM 2744 C CA . CYS 94 94 ? B 13.56479 15.54524 -10.78872 1 2 B CYS 96.317 1 +ATOM 2745 C C . CYS 94 94 ? B 14.08427 14.15470 -10.44083 1 2 B CYS 96.317 1 +ATOM 2746 O O . CYS 94 94 ? B 15.21228 13.79117 -10.78406 1 2 B CYS 96.317 1 +ATOM 2747 C CB . CYS 94 94 ? B 12.93498 15.55812 -12.18721 1 2 B CYS 96.317 1 +ATOM 2748 S SG . CYS 94 94 ? B 14.01545 14.98384 -13.51597 1 2 B CYS 96.317 1 +ATOM 2749 N N . ALA 95 95 ? B 13.27441 13.37281 -9.73751 1 2 B ALA 96.218 1 +ATOM 2750 C CA . ALA 95 95 ? B 13.70005 12.06050 -9.28041 1 2 B ALA 96.218 1 +ATOM 2751 C C . ALA 95 95 ? B 12.54923 11.07336 -9.37208 1 2 B ALA 96.218 1 +ATOM 2752 O O . ALA 95 95 ? B 11.39972 11.41420 -9.09113 1 2 B ALA 96.218 1 +ATOM 2753 C CB . ALA 95 95 ? B 14.22669 12.13142 -7.84828 1 2 B ALA 96.218 1 +ATOM 2754 N N . ARG 96 96 ? B 12.87251 9.86903 -9.77513 1 2 B ARG 94.059 1 +ATOM 2755 C CA . ARG 96 96 ? B 11.89688 8.78998 -9.87449 1 2 B ARG 94.059 1 +ATOM 2756 C C . ARG 96 96 ? B 11.90386 7.96726 -8.60136 1 2 B ARG 94.059 1 +ATOM 2757 O O . ARG 96 96 ? B 12.96859 7.69914 -8.03278 1 2 B ARG 94.059 1 +ATOM 2758 C CB . ARG 96 96 ? B 12.21603 7.88842 -11.06590 1 2 B ARG 94.059 1 +ATOM 2759 C CG . ARG 96 96 ? B 11.11354 6.89938 -11.39073 1 2 B ARG 94.059 1 +ATOM 2760 C CD . ARG 96 96 ? B 11.61953 5.80129 -12.31058 1 2 B ARG 94.059 1 +ATOM 2761 N NE . ARG 96 96 ? B 12.47837 4.86211 -11.59996 1 2 B ARG 94.059 1 +ATOM 2762 C CZ . ARG 96 96 ? B 12.90880 3.71197 -12.10854 1 2 B ARG 94.059 1 +ATOM 2763 N NH1 . ARG 96 96 ? B 12.57718 3.35782 -13.34270 1 2 B ARG 94.059 1 +ATOM 2764 N NH2 . ARG 96 96 ? B 13.66628 2.91329 -11.38286 1 2 B ARG 94.059 1 +ATOM 2765 N N . VAL 97 97 ? B 10.73616 7.57097 -8.14755 1 2 B VAL 86.315 1 +ATOM 2766 C CA . VAL 97 97 ? B 10.62916 6.71299 -6.97998 1 2 B VAL 86.315 1 +ATOM 2767 C C . VAL 97 97 ? B 10.72801 5.25704 -7.40881 1 2 B VAL 86.315 1 +ATOM 2768 O O . VAL 97 97 ? B 10.56638 4.91969 -8.58142 1 2 B VAL 86.315 1 +ATOM 2769 C CB . VAL 97 97 ? B 9.32137 6.95375 -6.20373 1 2 B VAL 86.315 1 +ATOM 2770 C CG1 . VAL 97 97 ? B 9.24083 8.38869 -5.73789 1 2 B VAL 86.315 1 +ATOM 2771 C CG2 . VAL 97 97 ? B 8.12381 6.58757 -7.06758 1 2 B VAL 86.315 1 +ATOM 2772 N N . SER 98 98 ? B 10.98368 4.40132 -6.44989 1 2 B SER 76.580 1 +ATOM 2773 C CA . SER 98 98 ? B 11.17490 2.98951 -6.74220 1 2 B SER 76.580 1 +ATOM 2774 C C . SER 98 98 ? B 9.92154 2.32911 -7.30156 1 2 B SER 76.580 1 +ATOM 2775 O O . SER 98 98 ? B 10.01895 1.38980 -8.09153 1 2 B SER 76.580 1 +ATOM 2776 C CB . SER 98 98 ? B 11.62178 2.25600 -5.48141 1 2 B SER 76.580 1 +ATOM 2777 O OG . SER 98 98 ? B 10.65062 2.40053 -4.45706 1 2 B SER 76.580 1 +ATOM 2778 N N . GLY 99 99 ? B 8.76614 2.80123 -6.90462 1 2 B GLY 69.047 1 +ATOM 2779 C CA . GLY 99 99 ? B 7.52175 2.25109 -7.40699 1 2 B GLY 69.047 1 +ATOM 2780 C C . GLY 99 99 ? B 6.99527 1.04346 -6.65940 1 2 B GLY 69.047 1 +ATOM 2781 O O . GLY 99 99 ? B 5.93458 0.52987 -7.00328 1 2 B GLY 69.047 1 +ATOM 2782 N N . ASP 100 100 ? B 7.71552 0.57724 -5.65214 1 2 B ASP 64.159 1 +ATOM 2783 C CA . ASP 100 100 ? B 7.27897 -0.55418 -4.84599 1 2 B ASP 64.159 1 +ATOM 2784 C C . ASP 100 100 ? B 7.01242 -0.09461 -3.41701 1 2 B ASP 64.159 1 +ATOM 2785 O O . ASP 100 100 ? B 6.67248 1.06760 -3.18178 1 2 B ASP 64.159 1 +ATOM 2786 C CB . ASP 100 100 ? B 8.31807 -1.68036 -4.90116 1 2 B ASP 64.159 1 +ATOM 2787 C CG . ASP 100 100 ? B 9.71315 -1.19891 -4.52978 1 2 B ASP 64.159 1 +ATOM 2788 O OD1 . ASP 100 100 ? B 9.82780 -0.17346 -3.83276 1 2 B ASP 64.159 1 +ATOM 2789 O OD2 . ASP 100 100 ? B 10.68441 -1.86013 -4.94027 1 2 B ASP 64.159 1 +ATOM 2790 N N . TYR 101 101 ? B 7.14849 -1.00028 -2.46863 1 2 B TYR 63.301 1 +ATOM 2791 C CA . TYR 101 101 ? B 6.88357 -0.65521 -1.07755 1 2 B TYR 63.301 1 +ATOM 2792 C C . TYR 101 101 ? B 7.71476 0.52809 -0.62557 1 2 B TYR 63.301 1 +ATOM 2793 O O . TYR 101 101 ? B 7.24464 1.40115 0.11254 1 2 B TYR 63.301 1 +ATOM 2794 C CB . TYR 101 101 ? B 7.18473 -1.83248 -0.15380 1 2 B TYR 63.301 1 +ATOM 2795 C CG . TYR 101 101 ? B 6.46829 -3.11211 -0.49344 1 2 B TYR 63.301 1 +ATOM 2796 C CD1 . TYR 101 101 ? B 5.36029 -3.13789 -1.33070 1 2 B TYR 63.301 1 +ATOM 2797 C CD2 . TYR 101 101 ? B 6.91436 -4.31826 0.03980 1 2 B TYR 63.301 1 +ATOM 2798 C CE1 . TYR 101 101 ? B 4.72035 -4.32836 -1.63729 1 2 B TYR 63.301 1 +ATOM 2799 C CE2 . TYR 101 101 ? B 6.28100 -5.50682 -0.25342 1 2 B TYR 63.301 1 +ATOM 2800 C CZ . TYR 101 101 ? B 5.18689 -5.51190 -1.09294 1 2 B TYR 63.301 1 +ATOM 2801 O OH . TYR 101 101 ? B 4.55939 -6.69369 -1.38962 1 2 B TYR 63.301 1 +ATOM 2802 N N . PHE 102 102 ? B 8.95659 0.55864 -1.04494 1 2 B PHE 68.846 1 +ATOM 2803 C CA . PHE 102 102 ? B 9.90402 1.55577 -0.58670 1 2 B PHE 68.846 1 +ATOM 2804 C C . PHE 102 102 ? B 9.99884 2.65765 -1.62927 1 2 B PHE 68.846 1 +ATOM 2805 O O . PHE 102 102 ? B 10.65310 2.49725 -2.65822 1 2 B PHE 68.846 1 +ATOM 2806 C CB . PHE 102 102 ? B 11.26379 0.91092 -0.33044 1 2 B PHE 68.846 1 +ATOM 2807 C CG . PHE 102 102 ? B 11.15921 -0.40257 0.39831 1 2 B PHE 68.846 1 +ATOM 2808 C CD1 . PHE 102 102 ? B 10.63037 -0.46214 1.67417 1 2 B PHE 68.846 1 +ATOM 2809 C CD2 . PHE 102 102 ? B 11.57254 -1.57786 -0.20703 1 2 B PHE 68.846 1 +ATOM 2810 C CE1 . PHE 102 102 ? B 10.52265 -1.66859 2.34551 1 2 B PHE 68.846 1 +ATOM 2811 C CE2 . PHE 102 102 ? B 11.47147 -2.78771 0.45686 1 2 B PHE 68.846 1 +ATOM 2812 C CZ . PHE 102 102 ? B 10.94803 -2.83021 1.73336 1 2 B PHE 68.846 1 +ATOM 2813 N N . TYR 103 103 ? B 9.35599 3.76600 -1.34073 1 2 B TYR 75.335 1 +ATOM 2814 C CA . TYR 103 103 ? B 9.24263 4.87064 -2.27989 1 2 B TYR 75.335 1 +ATOM 2815 C C . TYR 103 103 ? B 10.46380 5.78506 -2.24055 1 2 B TYR 75.335 1 +ATOM 2816 O O . TYR 103 103 ? B 10.33416 7.00783 -2.24247 1 2 B TYR 75.335 1 +ATOM 2817 C CB . TYR 103 103 ? B 7.96572 5.66202 -2.00176 1 2 B TYR 75.335 1 +ATOM 2818 C CG . TYR 103 103 ? B 6.76375 5.12098 -2.73206 1 2 B TYR 75.335 1 +ATOM 2819 C CD1 . TYR 103 103 ? B 6.71896 3.81350 -3.20382 1 2 B TYR 75.335 1 +ATOM 2820 C CD2 . TYR 103 103 ? B 5.65330 5.93404 -2.97074 1 2 B TYR 75.335 1 +ATOM 2821 C CE1 . TYR 103 103 ? B 5.61492 3.32796 -3.88122 1 2 B TYR 75.335 1 +ATOM 2822 C CE2 . TYR 103 103 ? B 4.54986 5.45466 -3.64297 1 2 B TYR 75.335 1 +ATOM 2823 C CZ . TYR 103 103 ? B 4.53250 4.15524 -4.09252 1 2 B TYR 75.335 1 +ATOM 2824 O OH . TYR 103 103 ? B 3.43779 3.67378 -4.76235 1 2 B TYR 75.335 1 +ATOM 2825 N N . ALA 104 104 ? B 11.63661 5.19892 -2.21625 1 2 B ALA 89.483 1 +ATOM 2826 C CA . ALA 104 104 ? B 12.85956 5.98189 -2.27398 1 2 B ALA 89.483 1 +ATOM 2827 C C . ALA 104 104 ? B 13.13722 6.41878 -3.70832 1 2 B ALA 89.483 1 +ATOM 2828 O O . ALA 104 104 ? B 12.71561 5.77217 -4.67085 1 2 B ALA 89.483 1 +ATOM 2829 C CB . ALA 104 104 ? B 14.04081 5.17788 -1.73358 1 2 B ALA 89.483 1 +ATOM 2830 N N . MET 105 105 ? B 13.85745 7.51227 -3.83711 1 2 B MET 94.080 1 +ATOM 2831 C CA . MET 105 105 ? B 14.18435 8.06021 -5.14745 1 2 B MET 94.080 1 +ATOM 2832 C C . MET 105 105 ? B 15.47007 7.42650 -5.65670 1 2 B MET 94.080 1 +ATOM 2833 O O . MET 105 105 ? B 16.56163 7.73341 -5.17314 1 2 B MET 94.080 1 +ATOM 2834 C CB . MET 105 105 ? B 14.30854 9.57788 -5.05733 1 2 B MET 94.080 1 +ATOM 2835 C CG . MET 105 105 ? B 12.98543 10.26938 -4.74988 1 2 B MET 94.080 1 +ATOM 2836 S SD . MET 105 105 ? B 13.15302 12.02134 -4.41052 1 2 B MET 94.080 1 +ATOM 2837 C CE . MET 105 105 ? B 13.82236 11.97434 -2.76029 1 2 B MET 94.080 1 +ATOM 2838 N N . ASP 106 106 ? B 15.32458 6.55504 -6.63630 1 2 B ASP 90.220 1 +ATOM 2839 C CA . ASP 106 106 ? B 16.45037 5.76622 -7.11242 1 2 B ASP 90.220 1 +ATOM 2840 C C . ASP 106 106 ? B 17.16630 6.37098 -8.31413 1 2 B ASP 90.220 1 +ATOM 2841 O O . ASP 106 106 ? B 18.33912 6.05907 -8.53800 1 2 B ASP 90.220 1 +ATOM 2842 C CB . ASP 106 106 ? B 16.00425 4.33563 -7.43914 1 2 B ASP 90.220 1 +ATOM 2843 C CG . ASP 106 106 ? B 14.85139 4.30281 -8.41903 1 2 B ASP 90.220 1 +ATOM 2844 O OD1 . ASP 106 106 ? B 14.33423 5.38191 -8.78370 1 2 B ASP 90.220 1 +ATOM 2845 O OD2 . ASP 106 106 ? B 14.44957 3.19600 -8.83103 1 2 B ASP 90.220 1 +ATOM 2846 N N . TYR 107 107 ? B 16.49108 7.20770 -9.09389 1 2 B TYR 94.879 1 +ATOM 2847 C CA . TYR 107 107 ? B 17.11485 7.85748 -10.23652 1 2 B TYR 94.879 1 +ATOM 2848 C C . TYR 107 107 ? B 16.84325 9.34790 -10.18676 1 2 B TYR 94.879 1 +ATOM 2849 O O . TYR 107 107 ? B 15.72759 9.77447 -9.89513 1 2 B TYR 94.879 1 +ATOM 2850 C CB . TYR 107 107 ? B 16.60873 7.27508 -11.55766 1 2 B TYR 94.879 1 +ATOM 2851 C CG . TYR 107 107 ? B 17.10993 5.87997 -11.83525 1 2 B TYR 94.879 1 +ATOM 2852 C CD1 . TYR 107 107 ? B 18.33809 5.67320 -12.45053 1 2 B TYR 94.879 1 +ATOM 2853 C CD2 . TYR 107 107 ? B 16.35369 4.76944 -11.48260 1 2 B TYR 94.879 1 +ATOM 2854 C CE1 . TYR 107 107 ? B 18.80284 4.39537 -12.71058 1 2 B TYR 94.879 1 +ATOM 2855 C CE2 . TYR 107 107 ? B 16.81240 3.48450 -11.73750 1 2 B TYR 94.879 1 +ATOM 2856 C CZ . TYR 107 107 ? B 18.03705 3.30824 -12.35195 1 2 B TYR 94.879 1 +ATOM 2857 O OH . TYR 107 107 ? B 18.49219 2.03892 -12.60786 1 2 B TYR 94.879 1 +ATOM 2858 N N . TRP 108 108 ? B 17.86001 10.11743 -10.47473 1 2 B TRP 97.418 1 +ATOM 2859 C CA . TRP 108 108 ? B 17.79299 11.57210 -10.42699 1 2 B TRP 97.418 1 +ATOM 2860 C C . TRP 108 108 ? B 18.22698 12.16271 -11.75952 1 2 B TRP 97.418 1 +ATOM 2861 O O . TRP 108 108 ? B 19.10091 11.62243 -12.44082 1 2 B TRP 97.418 1 +ATOM 2862 C CB . TRP 108 108 ? B 18.68852 12.12836 -9.31422 1 2 B TRP 97.418 1 +ATOM 2863 C CG . TRP 108 108 ? B 18.27438 11.74560 -7.93327 1 2 B TRP 97.418 1 +ATOM 2864 C CD1 . TRP 108 108 ? B 18.25805 10.49329 -7.39436 1 2 B TRP 97.418 1 +ATOM 2865 C CD2 . TRP 108 108 ? B 17.83585 12.62992 -6.89465 1 2 B TRP 97.418 1 +ATOM 2866 N NE1 . TRP 108 108 ? B 17.82001 10.53663 -6.09884 1 2 B TRP 97.418 1 +ATOM 2867 C CE2 . TRP 108 108 ? B 17.56140 11.83441 -5.76239 1 2 B TRP 97.418 1 +ATOM 2868 C CE3 . TRP 108 108 ? B 17.65085 14.00896 -6.81159 1 2 B TRP 97.418 1 +ATOM 2869 C CZ2 . TRP 108 108 ? B 17.11134 12.37994 -4.56418 1 2 B TRP 97.418 1 +ATOM 2870 C CZ3 . TRP 108 108 ? B 17.20479 14.54971 -5.61763 1 2 B TRP 97.418 1 +ATOM 2871 C CH2 . TRP 108 108 ? B 16.94093 13.74766 -4.51291 1 2 B TRP 97.418 1 +ATOM 2872 N N . GLY 109 109 ? B 17.60312 13.28421 -12.11362 1 2 B GLY 97.487 1 +ATOM 2873 C CA . GLY 109 109 ? B 18.05980 14.03702 -13.26021 1 2 B GLY 97.487 1 +ATOM 2874 C C . GLY 109 109 ? B 19.32228 14.81163 -12.93018 1 2 B GLY 97.487 1 +ATOM 2875 O O . GLY 109 109 ? B 19.72702 14.92221 -11.76920 1 2 B GLY 97.487 1 +ATOM 2876 N N . GLN 110 110 ? B 19.94381 15.34028 -13.96297 1 2 B GLN 95.932 1 +ATOM 2877 C CA . GLN 110 110 ? B 21.19400 16.05629 -13.75161 1 2 B GLN 95.932 1 +ATOM 2878 C C . GLN 110 110 ? B 20.99650 17.38254 -13.02864 1 2 B GLN 95.932 1 +ATOM 2879 O O . GLN 110 110 ? B 21.96697 17.96569 -12.53460 1 2 B GLN 95.932 1 +ATOM 2880 C CB . GLN 110 110 ? B 21.90468 16.29533 -15.09101 1 2 B GLN 95.932 1 +ATOM 2881 C CG . GLN 110 110 ? B 21.34559 17.43735 -15.92885 1 2 B GLN 95.932 1 +ATOM 2882 C CD . GLN 110 110 ? B 20.10961 17.06705 -16.71542 1 2 B GLN 95.932 1 +ATOM 2883 O OE1 . GLN 110 110 ? B 19.51415 16.01903 -16.49220 1 2 B GLN 95.932 1 +ATOM 2884 N NE2 . GLN 110 110 ? B 19.72068 17.92779 -17.64895 1 2 B GLN 95.932 1 +ATOM 2885 N N . GLY 111 111 ? B 19.76107 17.87318 -12.96406 1 2 B GLY 96.796 1 +ATOM 2886 C CA . GLY 111 111 ? B 19.47486 19.11318 -12.27369 1 2 B GLY 96.796 1 +ATOM 2887 C C . GLY 111 111 ? B 19.41707 20.30150 -13.20894 1 2 B GLY 96.796 1 +ATOM 2888 O O . GLY 111 111 ? B 20.10156 20.34995 -14.23207 1 2 B GLY 96.796 1 +ATOM 2889 N N . THR 112 112 ? B 18.59653 21.25805 -12.84491 1 2 B THR 96.641 1 +ATOM 2890 C CA . THR 112 112 ? B 18.44935 22.50049 -13.59678 1 2 B THR 96.641 1 +ATOM 2891 C C . THR 112 112 ? B 18.72152 23.66828 -12.66398 1 2 B THR 96.641 1 +ATOM 2892 O O . THR 112 112 ? B 18.02206 23.84501 -11.66623 1 2 B THR 96.641 1 +ATOM 2893 C CB . THR 112 112 ? B 17.05054 22.63103 -14.20246 1 2 B THR 96.641 1 +ATOM 2894 O OG1 . THR 112 112 ? B 16.82045 21.56091 -15.13072 1 2 B THR 96.641 1 +ATOM 2895 C CG2 . THR 112 112 ? B 16.91445 23.95128 -14.94398 1 2 B THR 96.641 1 +ATOM 2896 N N . SER 113 113 ? B 19.72047 24.44775 -12.99771 1 2 B SER 94.882 1 +ATOM 2897 C CA . SER 113 113 ? B 20.08884 25.59420 -12.18541 1 2 B SER 94.882 1 +ATOM 2898 C C . SER 113 113 ? B 19.20977 26.78554 -12.54204 1 2 B SER 94.882 1 +ATOM 2899 O O . SER 113 113 ? B 19.13588 27.18223 -13.70578 1 2 B SER 94.882 1 +ATOM 2900 C CB . SER 113 113 ? B 21.56319 25.94197 -12.38006 1 2 B SER 94.882 1 +ATOM 2901 O OG . SER 113 113 ? B 21.91873 27.08156 -11.61050 1 2 B SER 94.882 1 +ATOM 2902 N N . VAL 114 114 ? B 18.55262 27.33465 -11.54887 1 2 B VAL 95.090 1 +ATOM 2903 C CA . VAL 114 114 ? B 17.70998 28.50568 -11.72682 1 2 B VAL 95.090 1 +ATOM 2904 C C . VAL 114 114 ? B 18.28034 29.63293 -10.88319 1 2 B VAL 95.090 1 +ATOM 2905 O O . VAL 114 114 ? B 18.40480 29.50622 -9.66487 1 2 B VAL 95.090 1 +ATOM 2906 C CB . VAL 114 114 ? B 16.24784 28.23156 -11.33392 1 2 B VAL 95.090 1 +ATOM 2907 C CG1 . VAL 114 114 ? B 15.40490 29.48395 -11.50917 1 2 B VAL 95.090 1 +ATOM 2908 C CG2 . VAL 114 114 ? B 15.68795 27.08701 -12.16579 1 2 B VAL 95.090 1 +ATOM 2909 N N . THR 115 115 ? B 18.63207 30.72537 -11.54722 1 2 B THR 91.249 1 +ATOM 2910 C CA . THR 115 115 ? B 19.21673 31.88453 -10.88766 1 2 B THR 91.249 1 +ATOM 2911 C C . THR 115 115 ? B 18.27719 33.06986 -11.02419 1 2 B THR 91.249 1 +ATOM 2912 O O . THR 115 115 ? B 17.85403 33.41015 -12.12830 1 2 B THR 91.249 1 +ATOM 2913 C CB . THR 115 115 ? B 20.58391 32.23116 -11.48184 1 2 B THR 91.249 1 +ATOM 2914 O OG1 . THR 115 115 ? B 21.46172 31.10599 -11.35425 1 2 B THR 91.249 1 +ATOM 2915 C CG2 . THR 115 115 ? B 21.19506 33.42015 -10.75482 1 2 B THR 91.249 1 +ATOM 2916 N N . VAL 116 116 ? B 17.95725 33.68088 -9.90509 1 2 B VAL 87.468 1 +ATOM 2917 C CA . VAL 116 116 ? B 17.08692 34.84302 -9.87601 1 2 B VAL 87.468 1 +ATOM 2918 C C . VAL 116 116 ? B 17.92088 36.05181 -9.49189 1 2 B VAL 87.468 1 +ATOM 2919 O O . VAL 116 116 ? B 18.49071 36.10294 -8.40198 1 2 B VAL 87.468 1 +ATOM 2920 C CB . VAL 116 116 ? B 15.91700 34.65445 -8.89472 1 2 B VAL 87.468 1 +ATOM 2921 C CG1 . VAL 116 116 ? B 14.99542 35.86012 -8.93439 1 2 B VAL 87.468 1 +ATOM 2922 C CG2 . VAL 116 116 ? B 15.14899 33.38258 -9.23058 1 2 B VAL 87.468 1 +ATOM 2923 N N . SER 117 117 ? B 17.97404 37.01816 -10.39131 1 2 B SER 74.993 1 +ATOM 2924 C CA . SER 117 117 ? B 18.77205 38.20652 -10.14853 1 2 B SER 74.993 1 +ATOM 2925 C C . SER 117 117 ? B 18.19709 39.01285 -8.98781 1 2 B SER 74.993 1 +ATOM 2926 O O . SER 117 117 ? B 16.97895 39.10485 -8.81901 1 2 B SER 74.993 1 +ATOM 2927 C CB . SER 117 117 ? B 18.84599 39.07022 -11.41205 1 2 B SER 74.993 1 +ATOM 2928 O OG . SER 117 117 ? B 17.56159 39.52888 -11.78745 1 2 B SER 74.993 1 +ATOM 2929 N N . SER 118 118 ? B 19.08319 39.58783 -8.20967 1 2 B SER 62.016 1 +ATOM 2930 C CA . SER 118 118 ? B 18.66759 40.33257 -7.02946 1 2 B SER 62.016 1 +ATOM 2931 C C . SER 118 118 ? B 18.11118 41.71236 -7.36553 1 2 B SER 62.016 1 +ATOM 2932 O O . SER 118 118 ? B 17.38177 42.28899 -6.56073 1 2 B SER 62.016 1 +ATOM 2933 C CB . SER 118 118 ? B 19.84506 40.47488 -6.05914 1 2 B SER 62.016 1 +ATOM 2934 O OG . SER 118 118 ? B 20.91548 41.16581 -6.67158 1 2 B SER 62.016 1 +ATOM 2935 N N . GLY 119 119 ? B 18.43835 42.24142 -8.52220 1 2 B GLY 59.799 1 +ATOM 2936 C CA . GLY 119 119 ? B 17.96476 43.56110 -8.89228 1 2 B GLY 59.799 1 +ATOM 2937 C C . GLY 119 119 ? B 16.46812 43.58405 -9.14670 1 2 B GLY 59.799 1 +ATOM 2938 O O . GLY 119 119 ? B 15.91095 42.67197 -9.74711 1 2 B GLY 59.799 1 +ATOM 2939 N N . GLY 120 120 ? B 15.80486 44.64180 -8.69284 1 2 B GLY 51.289 1 +ATOM 2940 C CA . GLY 120 120 ? B 14.37506 44.79147 -8.87996 1 2 B GLY 51.289 1 +ATOM 2941 C C . GLY 120 120 ? B 13.60230 43.69420 -8.18358 1 2 B GLY 51.289 1 +ATOM 2942 O O . GLY 120 120 ? B 13.56301 42.56033 -8.66100 1 2 B GLY 51.289 1 +ATOM 2943 N N . GLY 121 121 ? B 12.99694 44.03039 -7.07570 1 2 B GLY 48.734 1 +ATOM 2944 C CA . GLY 121 121 ? B 12.38167 43.00533 -6.25883 1 2 B GLY 48.734 1 +ATOM 2945 C C . GLY 121 121 ? B 10.88969 43.16914 -6.06043 1 2 B GLY 48.734 1 +ATOM 2946 O O . GLY 121 121 ? B 10.37245 44.27097 -5.91220 1 2 B GLY 48.734 1 +ATOM 2947 N N . SER 122 122 ? B 10.23837 42.04166 -6.07389 1 2 B SER 45.451 1 +ATOM 2948 C CA . SER 122 122 ? B 8.83835 41.91621 -5.70978 1 2 B SER 45.451 1 +ATOM 2949 C C . SER 122 122 ? B 8.54641 40.42878 -5.56213 1 2 B SER 45.451 1 +ATOM 2950 O O . SER 122 122 ? B 9.19974 39.58701 -6.18384 1 2 B SER 45.451 1 +ATOM 2951 C CB . SER 122 122 ? B 7.91320 42.55625 -6.75328 1 2 B SER 45.451 1 +ATOM 2952 O OG . SER 122 122 ? B 7.99127 41.88311 -7.99194 1 2 B SER 45.451 1 +ATOM 2953 N N . GLY 123 123 ? B 7.59517 40.11866 -4.74978 1 2 B GLY 46.499 1 +ATOM 2954 C CA . GLY 123 123 ? B 7.26604 38.72052 -4.56195 1 2 B GLY 46.499 1 +ATOM 2955 C C . GLY 123 123 ? B 6.26925 38.51476 -3.44350 1 2 B GLY 46.499 1 +ATOM 2956 O O . GLY 123 123 ? B 5.96899 39.42789 -2.68327 1 2 B GLY 46.499 1 +ATOM 2957 N N . GLY 124 124 ? B 5.76211 37.31775 -3.37487 1 2 B GLY 45.061 1 +ATOM 2958 C CA . GLY 124 124 ? B 4.79135 36.95792 -2.36511 1 2 B GLY 45.061 1 +ATOM 2959 C C . GLY 124 124 ? B 4.97283 35.52217 -1.93142 1 2 B GLY 45.061 1 +ATOM 2960 O O . GLY 124 124 ? B 5.79020 35.21587 -1.05946 1 2 B GLY 45.061 1 +ATOM 2961 N N . GLY 125 125 ? B 4.24917 34.65691 -2.56082 1 2 B GLY 42.098 1 +ATOM 2962 C CA . GLY 125 125 ? B 4.33528 33.25498 -2.21486 1 2 B GLY 42.098 1 +ATOM 2963 C C . GLY 125 125 ? B 3.39107 32.90739 -1.08484 1 2 B GLY 42.098 1 +ATOM 2964 O O . GLY 125 125 ? B 2.29197 33.45292 -0.97084 1 2 B GLY 42.098 1 +ATOM 2965 N N . SER 126 126 ? B 3.83366 32.00107 -0.26203 1 2 B SER 40.867 1 +ATOM 2966 C CA . SER 126 126 ? B 3.00919 31.51908 0.82993 1 2 B SER 40.867 1 +ATOM 2967 C C . SER 126 126 ? B 3.85245 31.31381 2.08360 1 2 B SER 40.867 1 +ATOM 2968 O O . SER 126 126 ? B 5.02835 30.94574 2.01082 1 2 B SER 40.867 1 +ATOM 2969 C CB . SER 126 126 ? B 2.31815 30.20018 0.44688 1 2 B SER 40.867 1 +ATOM 2970 O OG . SER 126 126 ? B 3.25991 29.17410 0.22292 1 2 B SER 40.867 1 +ATOM 2971 N N . GLY 127 127 ? B 3.23133 31.56585 3.21394 1 2 B GLY 43.695 1 +ATOM 2972 C CA . GLY 127 127 ? B 3.85189 31.26750 4.48681 1 2 B GLY 43.695 1 +ATOM 2973 C C . GLY 127 127 ? B 3.41788 29.89857 4.96480 1 2 B GLY 43.695 1 +ATOM 2974 O O . GLY 127 127 ? B 2.50445 29.78876 5.77364 1 2 B GLY 43.695 1 +ATOM 2975 N N . GLY 128 128 ? B 4.06606 28.89247 4.45189 1 2 B GLY 44.162 1 +ATOM 2976 C CA . GLY 128 128 ? B 3.67529 27.53173 4.74059 1 2 B GLY 44.162 1 +ATOM 2977 C C . GLY 128 128 ? B 3.76198 27.19229 6.21542 1 2 B GLY 44.162 1 +ATOM 2978 O O . GLY 128 128 ? B 4.76139 27.47233 6.87306 1 2 B GLY 44.162 1 +ATOM 2979 N N . GLY 129 129 ? B 2.70342 26.61690 6.69881 1 2 B GLY 46.072 1 +ATOM 2980 C CA . GLY 129 129 ? B 2.65159 26.18360 8.08190 1 2 B GLY 46.072 1 +ATOM 2981 C C . GLY 129 129 ? B 2.48372 24.67857 8.17155 1 2 B GLY 46.072 1 +ATOM 2982 O O . GLY 129 129 ? B 1.50030 24.12556 7.68727 1 2 B GLY 46.072 1 +ATOM 2983 N N . SER 130 130 ? B 3.44966 24.03132 8.79170 1 2 B SER 45.232 1 +ATOM 2984 C CA . SER 130 130 ? B 3.41753 22.58712 8.94914 1 2 B SER 45.232 1 +ATOM 2985 C C . SER 130 130 ? B 2.76442 22.21212 10.27569 1 2 B SER 45.232 1 +ATOM 2986 O O . SER 130 130 ? B 2.38431 23.06849 11.07035 1 2 B SER 45.232 1 +ATOM 2987 C CB . SER 130 130 ? B 4.84136 22.01822 8.87302 1 2 B SER 45.232 1 +ATOM 2988 O OG . SER 130 130 ? B 5.65209 22.54403 9.91070 1 2 B SER 45.232 1 +ATOM 2989 N N . GLY 131 131 ? B 2.63640 20.92307 10.49683 1 2 B GLY 47.005 1 +ATOM 2990 C CA . GLY 131 131 ? B 2.05002 20.42097 11.72187 1 2 B GLY 47.005 1 +ATOM 2991 C C . GLY 131 131 ? B 0.81454 19.57764 11.48843 1 2 B GLY 47.005 1 +ATOM 2992 O O . GLY 131 131 ? B 0.68032 18.49953 12.06488 1 2 B GLY 47.005 1 +ATOM 2993 N N . GLY 132 132 ? B -0.07018 20.06664 10.64362 1 2 B GLY 49.901 1 +ATOM 2994 C CA . GLY 132 132 ? B -1.26046 19.30608 10.35179 1 2 B GLY 49.901 1 +ATOM 2995 C C . GLY 132 132 ? B -0.96782 17.99675 9.64492 1 2 B GLY 49.901 1 +ATOM 2996 O O . GLY 132 132 ? B -1.52423 16.95325 9.99183 1 2 B GLY 49.901 1 +ATOM 2997 N N . GLY 133 133 ? B -0.09848 18.05156 8.67357 1 2 B GLY 55.523 1 +ATOM 2998 C CA . GLY 133 133 ? B 0.31876 16.85313 7.97400 1 2 B GLY 55.523 1 +ATOM 2999 C C . GLY 133 133 ? B 1.60055 16.24196 8.49853 1 2 B GLY 55.523 1 +ATOM 3000 O O . GLY 133 133 ? B 2.12326 15.31740 7.88372 1 2 B GLY 55.523 1 +ATOM 3001 N N . SER 134 134 ? B 2.09521 16.76618 9.58166 1 2 B SER 58.463 1 +ATOM 3002 C CA . SER 134 134 ? B 3.31884 16.29805 10.22916 1 2 B SER 58.463 1 +ATOM 3003 C C . SER 134 134 ? B 4.54084 16.64935 9.41440 1 2 B SER 58.463 1 +ATOM 3004 O O . SER 134 134 ? B 4.75093 16.10784 8.35642 1 2 B SER 58.463 1 +ATOM 3005 C CB . SER 134 134 ? B 3.27305 14.78700 10.49700 1 2 B SER 58.463 1 +ATOM 3006 O OG . SER 134 134 ? B 2.17394 14.44229 11.30459 1 2 B SER 58.463 1 +ATOM 3007 N N . ASP 135 135 ? B 5.33521 17.56781 9.91985 1 2 B ASP 72.895 1 +ATOM 3008 C CA . ASP 135 135 ? B 6.59085 17.96475 9.29681 1 2 B ASP 72.895 1 +ATOM 3009 C C . ASP 135 135 ? B 7.73683 17.39924 10.13092 1 2 B ASP 72.895 1 +ATOM 3010 O O . ASP 135 135 ? B 8.15892 18.01307 11.11360 1 2 B ASP 72.895 1 +ATOM 3011 C CB . ASP 135 135 ? B 6.67966 19.48859 9.19212 1 2 B ASP 72.895 1 +ATOM 3012 C CG . ASP 135 135 ? B 7.88039 19.94935 8.38526 1 2 B ASP 72.895 1 +ATOM 3013 O OD1 . ASP 135 135 ? B 8.64039 19.09056 7.89339 1 2 B ASP 72.895 1 +ATOM 3014 O OD2 . ASP 135 135 ? B 8.05663 21.17705 8.24302 1 2 B ASP 72.895 1 +ATOM 3015 N N . ILE 136 136 ? B 8.21287 16.24471 9.72795 1 2 B ILE 87.772 1 +ATOM 3016 C CA . ILE 136 136 ? B 9.24649 15.55188 10.47908 1 2 B ILE 87.772 1 +ATOM 3017 C C . ILE 136 136 ? B 10.60661 16.17111 10.18221 1 2 B ILE 87.772 1 +ATOM 3018 O O . ILE 136 136 ? B 10.99579 16.32368 9.01678 1 2 B ILE 87.772 1 +ATOM 3019 C CB . ILE 136 136 ? B 9.25171 14.05270 10.14702 1 2 B ILE 87.772 1 +ATOM 3020 C CG1 . ILE 136 136 ? B 7.89084 13.43724 10.49686 1 2 B ILE 87.772 1 +ATOM 3021 C CG2 . ILE 136 136 ? B 10.36321 13.34828 10.89904 1 2 B ILE 87.772 1 +ATOM 3022 C CD1 . ILE 136 136 ? B 7.75958 11.98166 10.10024 1 2 B ILE 87.772 1 +ATOM 3023 N N . GLN 137 137 ? B 11.31690 16.52380 11.24515 1 2 B GLN 87.802 1 +ATOM 3024 C CA . GLN 137 137 ? B 12.63543 17.12537 11.11191 1 2 B GLN 87.802 1 +ATOM 3025 C C . GLN 137 137 ? B 13.71026 16.04706 11.21318 1 2 B GLN 87.802 1 +ATOM 3026 O O . GLN 137 137 ? B 13.65035 15.17169 12.07719 1 2 B GLN 87.802 1 +ATOM 3027 C CB . GLN 137 137 ? B 12.85562 18.18615 12.18791 1 2 B GLN 87.802 1 +ATOM 3028 C CG . GLN 137 137 ? B 11.77357 19.26013 12.21601 1 2 B GLN 87.802 1 +ATOM 3029 C CD . GLN 137 137 ? B 11.72675 20.05899 10.93002 1 2 B GLN 87.802 1 +ATOM 3030 O OE1 . GLN 137 137 ? B 12.74685 20.25187 10.27093 1 2 B GLN 87.802 1 +ATOM 3031 N NE2 . GLN 137 137 ? B 10.55226 20.55354 10.58033 1 2 B GLN 87.802 1 +ATOM 3032 N N . MET 138 138 ? B 14.68720 16.12917 10.32571 1 2 B MET 93.625 1 +ATOM 3033 C CA . MET 138 138 ? B 15.78718 15.17445 10.28275 1 2 B MET 93.625 1 +ATOM 3034 C C . MET 138 138 ? B 17.08215 15.89536 10.63356 1 2 B MET 93.625 1 +ATOM 3035 O O . MET 138 138 ? B 17.41632 16.90815 10.01955 1 2 B MET 93.625 1 +ATOM 3036 C CB . MET 138 138 ? B 15.89455 14.53561 8.90114 1 2 B MET 93.625 1 +ATOM 3037 C CG . MET 138 138 ? B 14.58890 13.90382 8.41616 1 2 B MET 93.625 1 +ATOM 3038 S SD . MET 138 138 ? B 13.97473 12.60739 9.50149 1 2 B MET 93.625 1 +ATOM 3039 C CE . MET 138 138 ? B 15.20943 11.36746 9.20531 1 2 B MET 93.625 1 +ATOM 3040 N N . THR 139 139 ? B 17.79780 15.37354 11.60940 1 2 B THR 93.919 1 +ATOM 3041 C CA . THR 139 139 ? B 19.03517 15.97143 12.08621 1 2 B THR 93.919 1 +ATOM 3042 C C . THR 139 139 ? B 20.17094 14.97433 11.91799 1 2 B THR 93.919 1 +ATOM 3043 O O . THR 139 139 ? B 20.11853 13.86938 12.45748 1 2 B THR 93.919 1 +ATOM 3044 C CB . THR 139 139 ? B 18.92028 16.39004 13.55375 1 2 B THR 93.919 1 +ATOM 3045 O OG1 . THR 139 139 ? B 17.83059 17.31408 13.71519 1 2 B THR 93.919 1 +ATOM 3046 C CG2 . THR 139 139 ? B 20.21415 17.04903 14.01638 1 2 B THR 93.919 1 +ATOM 3047 N N . GLN 140 140 ? B 21.18913 15.36935 11.19027 1 2 B GLN 94.873 1 +ATOM 3048 C CA . GLN 140 140 ? B 22.35814 14.53444 10.97981 1 2 B GLN 94.873 1 +ATOM 3049 C C . GLN 140 140 ? B 23.51320 14.99179 11.85711 1 2 B GLN 94.873 1 +ATOM 3050 O O . GLN 140 140 ? B 23.64815 16.17373 12.18783 1 2 B GLN 94.873 1 +ATOM 3051 C CB . GLN 140 140 ? B 22.78865 14.55388 9.50966 1 2 B GLN 94.873 1 +ATOM 3052 C CG . GLN 140 140 ? B 21.78486 13.92811 8.56010 1 2 B GLN 94.873 1 +ATOM 3053 C CD . GLN 140 140 ? B 22.29612 13.85253 7.13490 1 2 B GLN 94.873 1 +ATOM 3054 O OE1 . GLN 140 140 ? B 21.61343 14.21596 6.19614 1 2 B GLN 94.873 1 +ATOM 3055 N NE2 . GLN 140 140 ? B 23.51102 13.35646 6.97405 1 2 B GLN 94.873 1 +ATOM 3056 N N . SER 141 141 ? B 24.35080 14.05243 12.20474 1 2 B SER 92.563 1 +ATOM 3057 C CA . SER 141 141 ? B 25.54473 14.34465 12.98718 1 2 B SER 92.563 1 +ATOM 3058 C C . SER 141 141 ? B 26.63070 13.33765 12.64426 1 2 B SER 92.563 1 +ATOM 3059 O O . SER 141 141 ? B 26.35795 12.13237 12.52756 1 2 B SER 92.563 1 +ATOM 3060 C CB . SER 141 141 ? B 25.23460 14.30411 14.48698 1 2 B SER 92.563 1 +ATOM 3061 O OG . SER 141 141 ? B 24.82298 13.00688 14.88607 1 2 B SER 92.563 1 +ATOM 3062 N N . PRO 142 142 ? B 27.83934 13.80774 12.46791 1 2 B PRO 92.678 1 +ATOM 3063 C CA . PRO 142 142 ? B 28.23733 15.21197 12.52307 1 2 B PRO 92.678 1 +ATOM 3064 C C . PRO 142 142 ? B 27.93719 15.95698 11.22918 1 2 B PRO 92.678 1 +ATOM 3065 O O . PRO 142 142 ? B 27.58624 15.34321 10.22104 1 2 B PRO 92.678 1 +ATOM 3066 C CB . PRO 142 142 ? B 29.74855 15.12525 12.75165 1 2 B PRO 92.678 1 +ATOM 3067 C CG . PRO 142 142 ? B 30.13552 13.88135 12.02149 1 2 B PRO 92.678 1 +ATOM 3068 C CD . PRO 142 142 ? B 28.98601 12.92284 12.21485 1 2 B PRO 92.678 1 +ATOM 3069 N N . SER 143 143 ? B 28.06519 17.27114 11.24558 1 2 B SER 90.586 1 +ATOM 3070 C CA . SER 143 143 ? B 27.87162 18.05890 10.04210 1 2 B SER 90.586 1 +ATOM 3071 C C . SER 143 143 ? B 29.05043 17.92643 9.08195 1 2 B SER 90.586 1 +ATOM 3072 O O . SER 143 143 ? B 28.87049 17.98200 7.86030 1 2 B SER 90.586 1 +ATOM 3073 C CB . SER 143 143 ? B 27.64084 19.52781 10.39761 1 2 B SER 90.586 1 +ATOM 3074 O OG . SER 143 143 ? B 28.78045 20.08623 11.02249 1 2 B SER 90.586 1 +ATOM 3075 N N . THR 144 144 ? B 30.22984 17.75653 9.63914 1 2 B THR 90.959 1 +ATOM 3076 C CA . THR 144 144 ? B 31.43744 17.56645 8.84110 1 2 B THR 90.959 1 +ATOM 3077 C C . THR 144 144 ? B 32.28811 16.48988 9.49024 1 2 B THR 90.959 1 +ATOM 3078 O O . THR 144 144 ? B 32.46350 16.48237 10.70858 1 2 B THR 90.959 1 +ATOM 3079 C CB . THR 144 144 ? B 32.24090 18.86197 8.71229 1 2 B THR 90.959 1 +ATOM 3080 O OG1 . THR 144 144 ? B 31.44516 19.87071 8.07273 1 2 B THR 90.959 1 +ATOM 3081 C CG2 . THR 144 144 ? B 33.50095 18.63661 7.88974 1 2 B THR 90.959 1 +ATOM 3082 N N . LEU 145 145 ? B 32.78673 15.59776 8.67455 1 2 B LEU 90.767 1 +ATOM 3083 C CA . LEU 145 145 ? B 33.58651 14.48619 9.16792 1 2 B LEU 90.767 1 +ATOM 3084 C C . LEU 145 145 ? B 34.87113 14.39511 8.35818 1 2 B LEU 90.767 1 +ATOM 3085 O O . LEU 145 145 ? B 34.83173 14.25157 7.13604 1 2 B LEU 90.767 1 +ATOM 3086 C CB . LEU 145 145 ? B 32.78925 13.17997 9.07865 1 2 B LEU 90.767 1 +ATOM 3087 C CG . LEU 145 145 ? B 33.35629 11.94817 9.79853 1 2 B LEU 90.767 1 +ATOM 3088 C CD1 . LEU 145 145 ? B 32.23284 11.01488 10.19017 1 2 B LEU 90.767 1 +ATOM 3089 C CD2 . LEU 145 145 ? B 34.37455 11.23328 8.93485 1 2 B LEU 90.767 1 +ATOM 3090 N N . SER 146 146 ? B 36.00251 14.46574 9.05146 1 2 B SER 90.555 1 +ATOM 3091 C CA . SER 146 146 ? B 37.30888 14.33789 8.42088 1 2 B SER 90.555 1 +ATOM 3092 C C . SER 146 146 ? B 37.84016 12.92725 8.64243 1 2 B SER 90.555 1 +ATOM 3093 O O . SER 146 146 ? B 37.96774 12.47751 9.78279 1 2 B SER 90.555 1 +ATOM 3094 C CB . SER 146 146 ? B 38.28528 15.37229 8.98140 1 2 B SER 90.555 1 +ATOM 3095 O OG . SER 146 146 ? B 37.83416 16.68801 8.72385 1 2 B SER 90.555 1 +ATOM 3096 N N . ALA 147 147 ? B 38.12161 12.24857 7.57207 1 2 B ALA 90.875 1 +ATOM 3097 C CA . ALA 147 147 ? B 38.59129 10.87471 7.64901 1 2 B ALA 90.875 1 +ATOM 3098 C C . ALA 147 147 ? B 39.58662 10.60495 6.53227 1 2 B ALA 90.875 1 +ATOM 3099 O O . ALA 147 147 ? B 39.71861 11.39018 5.59067 1 2 B ALA 90.875 1 +ATOM 3100 C CB . ALA 147 147 ? B 37.41969 9.89748 7.57660 1 2 B ALA 90.875 1 +ATOM 3101 N N . SER 148 148 ? B 40.28434 9.49129 6.65226 1 2 B SER 92.354 1 +ATOM 3102 C CA . SER 148 148 ? B 41.25916 9.05509 5.66763 1 2 B SER 92.354 1 +ATOM 3103 C C . SER 148 148 ? B 40.78339 7.78337 4.98145 1 2 B SER 92.354 1 +ATOM 3104 O O . SER 148 148 ? B 39.89790 7.08297 5.47080 1 2 B SER 92.354 1 +ATOM 3105 C CB . SER 148 148 ? B 42.62552 8.82475 6.31489 1 2 B SER 92.354 1 +ATOM 3106 O OG . SER 148 148 ? B 43.11778 10.00296 6.92722 1 2 B SER 92.354 1 +ATOM 3107 N N . VAL 149 149 ? B 41.38378 7.50314 3.85161 1 2 B VAL 92.491 1 +ATOM 3108 C CA . VAL 149 149 ? B 41.03929 6.29991 3.11518 1 2 B VAL 92.491 1 +ATOM 3109 C C . VAL 149 149 ? B 41.32763 5.07576 3.97659 1 2 B VAL 92.491 1 +ATOM 3110 O O . VAL 149 149 ? B 42.40833 4.94511 4.55010 1 2 B VAL 92.491 1 +ATOM 3111 C CB . VAL 149 149 ? B 41.81696 6.21773 1.79235 1 2 B VAL 92.491 1 +ATOM 3112 C CG1 . VAL 149 149 ? B 41.54298 4.88815 1.09275 1 2 B VAL 92.491 1 +ATOM 3113 C CG2 . VAL 149 149 ? B 41.44054 7.38664 0.89178 1 2 B VAL 92.491 1 +ATOM 3114 N N . GLY 150 150 ? B 40.34308 4.20186 4.06222 1 2 B GLY 93.545 1 +ATOM 3115 C CA . GLY 150 150 ? B 40.43436 3.02217 4.89526 1 2 B GLY 93.545 1 +ATOM 3116 C C . GLY 150 150 ? B 39.74693 3.14750 6.23284 1 2 B GLY 93.545 1 +ATOM 3117 O O . GLY 150 150 ? B 39.50347 2.13452 6.88830 1 2 B GLY 93.545 1 +ATOM 3118 N N . ASP 151 151 ? B 39.43421 4.35738 6.64072 1 2 B ASP 91.643 1 +ATOM 3119 C CA . ASP 151 151 ? B 38.78272 4.56557 7.92271 1 2 B ASP 91.643 1 +ATOM 3120 C C . ASP 151 151 ? B 37.32251 4.13800 7.86876 1 2 B ASP 91.643 1 +ATOM 3121 O O . ASP 151 151 ? B 36.68784 4.12138 6.81642 1 2 B ASP 91.643 1 +ATOM 3122 C CB . ASP 151 151 ? B 38.86896 6.03675 8.34568 1 2 B ASP 91.643 1 +ATOM 3123 C CG . ASP 151 151 ? B 40.28359 6.46122 8.68514 1 2 B ASP 91.643 1 +ATOM 3124 O OD1 . ASP 151 151 ? B 41.16497 5.58710 8.77214 1 2 B ASP 91.643 1 +ATOM 3125 O OD2 . ASP 151 151 ? B 40.50181 7.67880 8.86421 1 2 B ASP 91.643 1 +ATOM 3126 N N . ARG 152 152 ? B 36.80027 3.78992 9.02788 1 2 B ARG 93.286 1 +ATOM 3127 C CA . ARG 152 152 ? B 35.38574 3.50364 9.17868 1 2 B ARG 93.286 1 +ATOM 3128 C C . ARG 152 152 ? B 34.65400 4.80174 9.50037 1 2 B ARG 93.286 1 +ATOM 3129 O O . ARG 152 152 ? B 35.00751 5.50648 10.44528 1 2 B ARG 93.286 1 +ATOM 3130 C CB . ARG 152 152 ? B 35.13556 2.47102 10.27457 1 2 B ARG 93.286 1 +ATOM 3131 C CG . ARG 152 152 ? B 33.66072 2.29158 10.61122 1 2 B ARG 93.286 1 +ATOM 3132 C CD . ARG 152 152 ? B 33.45753 1.28560 11.73768 1 2 B ARG 93.286 1 +ATOM 3133 N NE . ARG 152 152 ? B 33.75360 -0.08158 11.29119 1 2 B ARG 93.286 1 +ATOM 3134 C CZ . ARG 152 152 ? B 32.86057 -0.90755 10.77562 1 2 B ARG 93.286 1 +ATOM 3135 N NH1 . ARG 152 152 ? B 31.60761 -0.53903 10.62750 1 2 B ARG 93.286 1 +ATOM 3136 N NH2 . ARG 152 152 ? B 33.23009 -2.11889 10.41143 1 2 B ARG 93.286 1 +ATOM 3137 N N . VAL 153 153 ? B 33.63003 5.09263 8.72772 1 2 B VAL 90.982 1 +ATOM 3138 C CA . VAL 153 153 ? B 32.87413 6.32667 8.87689 1 2 B VAL 90.982 1 +ATOM 3139 C C . VAL 153 153 ? B 31.45774 5.99457 9.32161 1 2 B VAL 90.982 1 +ATOM 3140 O O . VAL 153 153 ? B 30.81281 5.11171 8.75657 1 2 B VAL 90.982 1 +ATOM 3141 C CB . VAL 153 153 ? B 32.84475 7.13263 7.56340 1 2 B VAL 90.982 1 +ATOM 3142 C CG1 . VAL 153 153 ? B 31.95940 8.35973 7.70659 1 2 B VAL 90.982 1 +ATOM 3143 C CG2 . VAL 153 153 ? B 34.25731 7.53130 7.16817 1 2 B VAL 90.982 1 +ATOM 3144 N N . THR 154 154 ? B 30.99072 6.70900 10.30825 1 2 B THR 94.320 1 +ATOM 3145 C CA . THR 154 154 ? B 29.64487 6.52425 10.83867 1 2 B THR 94.320 1 +ATOM 3146 C C . THR 154 154 ? B 28.91747 7.86067 10.84445 1 2 B THR 94.320 1 +ATOM 3147 O O . THR 154 154 ? B 29.41403 8.84335 11.39213 1 2 B THR 94.320 1 +ATOM 3148 C CB . THR 154 154 ? B 29.67836 5.94151 12.25234 1 2 B THR 94.320 1 +ATOM 3149 O OG1 . THR 154 154 ? B 30.29691 4.64504 12.23254 1 2 B THR 94.320 1 +ATOM 3150 C CG2 . THR 154 154 ? B 28.26558 5.81620 12.80652 1 2 B THR 94.320 1 +ATOM 3151 N N . ILE 155 155 ? B 27.75106 7.87087 10.24526 1 2 B ILE 96.283 1 +ATOM 3152 C CA . ILE 155 155 ? B 26.89940 9.04974 10.19499 1 2 B ILE 96.283 1 +ATOM 3153 C C . ILE 155 155 ? B 25.55118 8.69321 10.79752 1 2 B ILE 96.283 1 +ATOM 3154 O O . ILE 155 155 ? B 24.94897 7.68521 10.42933 1 2 B ILE 96.283 1 +ATOM 3155 C CB . ILE 155 155 ? B 26.71923 9.56344 8.75298 1 2 B ILE 96.283 1 +ATOM 3156 C CG1 . ILE 155 155 ? B 28.07990 9.87000 8.12822 1 2 B ILE 96.283 1 +ATOM 3157 C CG2 . ILE 155 155 ? B 25.82901 10.79888 8.73575 1 2 B ILE 96.283 1 +ATOM 3158 C CD1 . ILE 155 155 ? B 28.00821 10.23582 6.65795 1 2 B ILE 96.283 1 +ATOM 3159 N N . THR 156 156 ? B 25.07093 9.52240 11.70865 1 2 B THR 95.184 1 +ATOM 3160 C CA . THR 156 156 ? B 23.80152 9.27454 12.37783 1 2 B THR 95.184 1 +ATOM 3161 C C . THR 156 156 ? B 22.76103 10.28169 11.91252 1 2 B THR 95.184 1 +ATOM 3162 O O . THR 156 156 ? B 23.07877 11.42334 11.57415 1 2 B THR 95.184 1 +ATOM 3163 C CB . THR 156 156 ? B 23.93888 9.34621 13.90343 1 2 B THR 95.184 1 +ATOM 3164 O OG1 . THR 156 156 ? B 24.35374 10.65551 14.29493 1 2 B THR 95.184 1 +ATOM 3165 C CG2 . THR 156 156 ? B 24.95710 8.32779 14.38980 1 2 B THR 95.184 1 +ATOM 3166 N N . CYS 157 157 ? B 21.52670 9.83989 11.90374 1 2 B CYS 96.462 1 +ATOM 3167 C CA . CYS 157 157 ? B 20.39848 10.67112 11.51561 1 2 B CYS 96.462 1 +ATOM 3168 C C . CYS 157 157 ? B 19.26527 10.43208 12.49513 1 2 B CYS 96.462 1 +ATOM 3169 O O . CYS 157 157 ? B 18.87223 9.28908 12.72523 1 2 B CYS 96.462 1 +ATOM 3170 C CB . CYS 157 157 ? B 19.95120 10.35791 10.08587 1 2 B CYS 96.462 1 +ATOM 3171 S SG . CYS 157 157 ? B 18.59666 11.38139 9.45651 1 2 B CYS 96.462 1 +ATOM 3172 N N . ARG 158 158 ? B 18.74682 11.49890 13.06558 1 2 B ARG 94.651 1 +ATOM 3173 C CA . ARG 158 158 ? B 17.69441 11.41001 14.06099 1 2 B ARG 94.651 1 +ATOM 3174 C C . ARG 158 158 ? B 16.45826 12.15140 13.57164 1 2 B ARG 94.651 1 +ATOM 3175 O O . ARG 158 158 ? B 16.55175 13.27077 13.07372 1 2 B ARG 94.651 1 +ATOM 3176 C CB . ARG 158 158 ? B 18.15688 11.97474 15.40069 1 2 B ARG 94.651 1 +ATOM 3177 C CG . ARG 158 158 ? B 19.35768 11.25148 15.99529 1 2 B ARG 94.651 1 +ATOM 3178 C CD . ARG 158 158 ? B 19.75469 11.83082 17.34115 1 2 B ARG 94.651 1 +ATOM 3179 N NE . ARG 158 158 ? B 20.96707 11.20235 17.85570 1 2 B ARG 94.651 1 +ATOM 3180 C CZ . ARG 158 158 ? B 20.99818 10.06576 18.52832 1 2 B ARG 94.651 1 +ATOM 3181 N NH1 . ARG 158 158 ? B 19.87197 9.40522 18.77429 1 2 B ARG 94.651 1 +ATOM 3182 N NH2 . ARG 158 158 ? B 22.16437 9.57833 18.95481 1 2 B ARG 94.651 1 +ATOM 3183 N N . ALA 159 159 ? B 15.32228 11.51357 13.72034 1 2 B ALA 93.140 1 +ATOM 3184 C CA . ALA 159 159 ? B 14.04693 12.08384 13.31839 1 2 B ALA 93.140 1 +ATOM 3185 C C . ALA 159 159 ? B 13.29687 12.60112 14.53489 1 2 B ALA 93.140 1 +ATOM 3186 O O . ALA 159 159 ? B 13.36242 12.01883 15.61668 1 2 B ALA 93.140 1 +ATOM 3187 C CB . ALA 159 159 ? B 13.19777 11.05520 12.57804 1 2 B ALA 93.140 1 +ATOM 3188 N N . SER 160 160 ? B 12.58223 13.69096 14.33287 1 2 B SER 88.534 1 +ATOM 3189 C CA . SER 160 160 ? B 11.79345 14.25499 15.41743 1 2 B SER 88.534 1 +ATOM 3190 C C . SER 160 160 ? B 10.61926 13.36462 15.79626 1 2 B SER 88.534 1 +ATOM 3191 O O . SER 160 160 ? B 10.11365 13.45923 16.91673 1 2 B SER 88.534 1 +ATOM 3192 C CB . SER 160 160 ? B 11.28381 15.64522 15.02362 1 2 B SER 88.534 1 +ATOM 3193 O OG . SER 160 160 ? B 10.46009 15.57576 13.87695 1 2 B SER 88.534 1 +ATOM 3194 N N . GLN 161 161 ? B 10.18708 12.53642 14.88854 1 2 B GLN 84.837 1 +ATOM 3195 C CA . GLN 161 161 ? B 9.11257 11.59037 15.13812 1 2 B GLN 84.837 1 +ATOM 3196 C C . GLN 161 161 ? B 9.51057 10.22412 14.61061 1 2 B GLN 84.837 1 +ATOM 3197 O O . GLN 161 161 ? B 10.42627 10.09474 13.79956 1 2 B GLN 84.837 1 +ATOM 3198 C CB . GLN 161 161 ? B 7.80740 12.04553 14.47517 1 2 B GLN 84.837 1 +ATOM 3199 C CG . GLN 161 161 ? B 7.32276 13.41061 14.91675 1 2 B GLN 84.837 1 +ATOM 3200 C CD . GLN 161 161 ? B 6.06979 13.85005 14.17772 1 2 B GLN 84.837 1 +ATOM 3201 O OE1 . GLN 161 161 ? B 5.42589 13.06134 13.48616 1 2 B GLN 84.837 1 +ATOM 3202 N NE2 . GLN 161 161 ? B 5.70558 15.10937 14.31693 1 2 B GLN 84.837 1 +ATOM 3203 N N . SER 162 162 ? B 8.80440 9.20242 15.06719 1 2 B SER 86.418 1 +ATOM 3204 C CA . SER 162 162 ? B 9.08296 7.85202 14.60982 1 2 B SER 86.418 1 +ATOM 3205 C C . SER 162 162 ? B 8.72690 7.72032 13.13438 1 2 B SER 86.418 1 +ATOM 3206 O O . SER 162 162 ? B 7.60628 8.02433 12.72562 1 2 B SER 86.418 1 +ATOM 3207 C CB . SER 162 162 ? B 8.30934 6.82379 15.42775 1 2 B SER 86.418 1 +ATOM 3208 O OG . SER 162 162 ? B 8.54038 5.51580 14.94462 1 2 B SER 86.418 1 +ATOM 3209 N N . ILE 163 163 ? B 9.68253 7.26192 12.35928 1 2 B ILE 88.241 1 +ATOM 3210 C CA . ILE 163 163 ? B 9.47742 7.02798 10.93648 1 2 B ILE 88.241 1 +ATOM 3211 C C . ILE 163 163 ? B 9.64030 5.55176 10.60335 1 2 B ILE 88.241 1 +ATOM 3212 O O . ILE 163 163 ? B 9.87259 5.19500 9.44789 1 2 B ILE 88.241 1 +ATOM 3213 C CB . ILE 163 163 ? B 10.44237 7.87524 10.08883 1 2 B ILE 88.241 1 +ATOM 3214 C CG1 . ILE 163 163 ? B 11.89584 7.52097 10.42093 1 2 B ILE 88.241 1 +ATOM 3215 C CG2 . ILE 163 163 ? B 10.18941 9.35527 10.32152 1 2 B ILE 88.241 1 +ATOM 3216 C CD1 . ILE 163 163 ? B 12.90937 8.23858 9.55204 1 2 B ILE 88.241 1 +ATOM 3217 N N . SER 164 164 ? B 9.51962 4.70663 11.59790 1 2 B SER 80.800 1 +ATOM 3218 C CA . SER 164 164 ? B 9.68290 3.27077 11.41101 1 2 B SER 80.800 1 +ATOM 3219 C C . SER 164 164 ? B 11.03856 3.01270 10.76650 1 2 B SER 80.800 1 +ATOM 3220 O O . SER 164 164 ? B 12.07223 3.41787 11.30499 1 2 B SER 80.800 1 +ATOM 3221 C CB . SER 164 164 ? B 8.52277 2.70477 10.59452 1 2 B SER 80.800 1 +ATOM 3222 O OG . SER 164 164 ? B 7.29059 2.92428 11.26061 1 2 B SER 80.800 1 +ATOM 3223 N N . SER 165 165 ? B 11.03129 2.37812 9.62028 1 2 B SER 82.905 1 +ATOM 3224 C CA . SER 165 165 ? B 12.26448 2.12361 8.88698 1 2 B SER 82.905 1 +ATOM 3225 C C . SER 165 165 ? B 12.27777 2.80987 7.52712 1 2 B SER 82.905 1 +ATOM 3226 O O . SER 165 165 ? B 13.07755 2.45136 6.66281 1 2 B SER 82.905 1 +ATOM 3227 C CB . SER 165 165 ? B 12.47666 0.61956 8.70936 1 2 B SER 82.905 1 +ATOM 3228 O OG . SER 165 165 ? B 12.59888 -0.02993 9.96461 1 2 B SER 82.905 1 +ATOM 3229 N N . TRP 166 166 ? B 11.43291 3.79622 7.33548 1 2 B TRP 87.158 1 +ATOM 3230 C CA . TRP 166 166 ? B 11.29264 4.44495 6.03715 1 2 B TRP 87.158 1 +ATOM 3231 C C . TRP 166 166 ? B 12.26532 5.61395 5.94110 1 2 B TRP 87.158 1 +ATOM 3232 O O . TRP 166 166 ? B 11.88789 6.77657 6.05898 1 2 B TRP 87.158 1 +ATOM 3233 C CB . TRP 166 166 ? B 9.84822 4.89107 5.83280 1 2 B TRP 87.158 1 +ATOM 3234 C CG . TRP 166 166 ? B 8.86300 3.79442 6.10194 1 2 B TRP 87.158 1 +ATOM 3235 C CD1 . TRP 166 166 ? B 7.88008 3.78761 7.04789 1 2 B TRP 87.158 1 +ATOM 3236 C CD2 . TRP 166 166 ? B 8.78442 2.53442 5.43024 1 2 B TRP 87.158 1 +ATOM 3237 N NE1 . TRP 166 166 ? B 7.19139 2.60289 7.00159 1 2 B TRP 87.158 1 +ATOM 3238 C CE2 . TRP 166 166 ? B 7.72827 1.80990 6.01958 1 2 B TRP 87.158 1 +ATOM 3239 C CE3 . TRP 166 166 ? B 9.50089 1.94793 4.37983 1 2 B TRP 87.158 1 +ATOM 3240 C CZ2 . TRP 166 166 ? B 7.37112 0.54100 5.59655 1 2 B TRP 87.158 1 +ATOM 3241 C CZ3 . TRP 166 166 ? B 9.14689 0.68049 3.96382 1 2 B TRP 87.158 1 +ATOM 3242 C CH2 . TRP 166 166 ? B 8.10036 -0.00830 4.56122 1 2 B TRP 87.158 1 +ATOM 3243 N N . LEU 167 167 ? B 13.51004 5.27743 5.72653 1 2 B LEU 94.197 1 +ATOM 3244 C CA . LEU 167 167 ? B 14.56984 6.26406 5.61317 1 2 B LEU 94.197 1 +ATOM 3245 C C . LEU 167 167 ? B 15.51978 5.85411 4.49539 1 2 B LEU 94.197 1 +ATOM 3246 O O . LEU 167 167 ? B 15.79240 4.67484 4.30106 1 2 B LEU 94.197 1 +ATOM 3247 C CB . LEU 167 167 ? B 15.33922 6.40770 6.93406 1 2 B LEU 94.197 1 +ATOM 3248 C CG . LEU 167 167 ? B 16.47003 7.43329 6.95403 1 2 B LEU 94.197 1 +ATOM 3249 C CD1 . LEU 167 167 ? B 16.25449 8.46045 8.03841 1 2 B LEU 94.197 1 +ATOM 3250 C CD2 . LEU 167 167 ? B 17.80577 6.75806 7.07656 1 2 B LEU 94.197 1 +ATOM 3251 N N . ALA 168 168 ? B 16.00562 6.83512 3.77236 1 2 B ALA 94.864 1 +ATOM 3252 C CA . ALA 168 168 ? B 16.92597 6.61212 2.66938 1 2 B ALA 94.864 1 +ATOM 3253 C C . ALA 168 168 ? B 18.17711 7.45514 2.85821 1 2 B ALA 94.864 1 +ATOM 3254 O O . ALA 168 168 ? B 18.13115 8.54140 3.44372 1 2 B ALA 94.864 1 +ATOM 3255 C CB . ALA 168 168 ? B 16.26612 6.93891 1.33047 1 2 B ALA 94.864 1 +ATOM 3256 N N . TRP 169 169 ? B 19.28781 6.93804 2.36369 1 2 B TRP 97.525 1 +ATOM 3257 C CA . TRP 169 169 ? B 20.56282 7.64509 2.38167 1 2 B TRP 97.525 1 +ATOM 3258 C C . TRP 169 169 ? B 21.00401 7.93052 0.95653 1 2 B TRP 97.525 1 +ATOM 3259 O O . TRP 169 169 ? B 20.92528 7.06410 0.08142 1 2 B TRP 97.525 1 +ATOM 3260 C CB . TRP 169 169 ? B 21.63560 6.82204 3.10107 1 2 B TRP 97.525 1 +ATOM 3261 C CG . TRP 169 169 ? B 21.41380 6.69386 4.57516 1 2 B TRP 97.525 1 +ATOM 3262 C CD1 . TRP 169 169 ? B 20.80574 5.66647 5.22529 1 2 B TRP 97.525 1 +ATOM 3263 C CD2 . TRP 169 169 ? B 21.81661 7.63056 5.57810 1 2 B TRP 97.525 1 +ATOM 3264 N NE1 . TRP 169 169 ? B 20.80149 5.90838 6.58075 1 2 B TRP 97.525 1 +ATOM 3265 C CE2 . TRP 169 169 ? B 21.41645 7.10372 6.82497 1 2 B TRP 97.525 1 +ATOM 3266 C CE3 . TRP 169 169 ? B 22.48897 8.86453 5.54700 1 2 B TRP 97.525 1 +ATOM 3267 C CZ2 . TRP 169 169 ? B 21.66253 7.76598 8.02500 1 2 B TRP 97.525 1 +ATOM 3268 C CZ3 . TRP 169 169 ? B 22.72875 9.51953 6.74112 1 2 B TRP 97.525 1 +ATOM 3269 C CH2 . TRP 169 169 ? B 22.32242 8.97402 7.96329 1 2 B TRP 97.525 1 +ATOM 3270 N N . TYR 170 170 ? B 21.47474 9.14943 0.74311 1 2 B TYR 97.106 1 +ATOM 3271 C CA . TYR 170 170 ? B 21.92667 9.57549 -0.57452 1 2 B TYR 97.106 1 +ATOM 3272 C C . TYR 170 170 ? B 23.34983 10.10617 -0.49314 1 2 B TYR 97.106 1 +ATOM 3273 O O . TYR 170 170 ? B 23.75792 10.68504 0.51787 1 2 B TYR 97.106 1 +ATOM 3274 C CB . TYR 170 170 ? B 21.00805 10.65915 -1.15094 1 2 B TYR 97.106 1 +ATOM 3275 C CG . TYR 170 170 ? B 19.57778 10.22105 -1.33028 1 2 B TYR 97.106 1 +ATOM 3276 C CD1 . TYR 170 170 ? B 18.66323 10.34441 -0.29053 1 2 B TYR 97.106 1 +ATOM 3277 C CD2 . TYR 170 170 ? B 19.13600 9.68485 -2.53337 1 2 B TYR 97.106 1 +ATOM 3278 C CE1 . TYR 170 170 ? B 17.34961 9.93677 -0.44557 1 2 B TYR 97.106 1 +ATOM 3279 C CE2 . TYR 170 170 ? B 17.82470 9.27793 -2.69929 1 2 B TYR 97.106 1 +ATOM 3280 C CZ . TYR 170 170 ? B 16.93356 9.40596 -1.64954 1 2 B TYR 97.106 1 +ATOM 3281 O OH . TYR 170 170 ? B 15.62904 9.00521 -1.79978 1 2 B TYR 97.106 1 +ATOM 3282 N N . GLN 171 171 ? B 24.07898 9.91219 -1.56464 1 2 B GLN 96.776 1 +ATOM 3283 C CA . GLN 171 171 ? B 25.42723 10.43921 -1.71910 1 2 B GLN 96.776 1 +ATOM 3284 C C . GLN 171 171 ? B 25.42229 11.48799 -2.81867 1 2 B GLN 96.776 1 +ATOM 3285 O O . GLN 171 171 ? B 24.89783 11.25330 -3.90935 1 2 B GLN 96.776 1 +ATOM 3286 C CB . GLN 171 171 ? B 26.41393 9.31892 -2.06036 1 2 B GLN 96.776 1 +ATOM 3287 C CG . GLN 171 171 ? B 27.83340 9.79654 -2.30906 1 2 B GLN 96.776 1 +ATOM 3288 C CD . GLN 171 171 ? B 28.71264 8.71234 -2.89265 1 2 B GLN 96.776 1 +ATOM 3289 O OE1 . GLN 171 171 ? B 28.44971 8.21217 -3.98471 1 2 B GLN 96.776 1 +ATOM 3290 N NE2 . GLN 171 171 ? B 29.75088 8.33074 -2.15673 1 2 B GLN 96.776 1 +ATOM 3291 N N . GLN 172 172 ? B 26.02663 12.62952 -2.53402 1 2 B GLN 95.777 1 +ATOM 3292 C CA . GLN 172 172 ? B 26.08157 13.70923 -3.50611 1 2 B GLN 95.777 1 +ATOM 3293 C C . GLN 172 172 ? B 27.49996 14.24806 -3.58417 1 2 B GLN 95.777 1 +ATOM 3294 O O . GLN 172 172 ? B 28.01365 14.81992 -2.62209 1 2 B GLN 95.777 1 +ATOM 3295 C CB . GLN 172 172 ? B 25.10990 14.83577 -3.14483 1 2 B GLN 95.777 1 +ATOM 3296 C CG . GLN 172 172 ? B 25.06045 15.93465 -4.19792 1 2 B GLN 95.777 1 +ATOM 3297 C CD . GLN 172 172 ? B 24.13536 17.06778 -3.82160 1 2 B GLN 95.777 1 +ATOM 3298 O OE1 . GLN 172 172 ? B 23.98167 17.39693 -2.64528 1 2 B GLN 95.777 1 +ATOM 3299 N NE2 . GLN 172 172 ? B 23.51538 17.67903 -4.81821 1 2 B GLN 95.777 1 +ATOM 3300 N N . LYS 173 173 ? B 28.11184 14.07296 -4.74157 1 2 B LYS 93.594 1 +ATOM 3301 C CA . LYS 173 173 ? B 29.42201 14.64846 -5.00214 1 2 B LYS 93.594 1 +ATOM 3302 C C . LYS 173 173 ? B 29.26250 16.06008 -5.54610 1 2 B LYS 93.594 1 +ATOM 3303 O O . LYS 173 173 ? B 28.23973 16.38770 -6.15448 1 2 B LYS 93.594 1 +ATOM 3304 C CB . LYS 173 173 ? B 30.20590 13.77110 -5.98003 1 2 B LYS 93.594 1 +ATOM 3305 C CG . LYS 173 173 ? B 30.48304 12.37773 -5.45246 1 2 B LYS 93.594 1 +ATOM 3306 C CD . LYS 173 173 ? B 31.26997 11.54570 -6.45588 1 2 B LYS 93.594 1 +ATOM 3307 C CE . LYS 173 173 ? B 31.55002 10.16260 -5.92099 1 2 B LYS 93.594 1 +ATOM 3308 N NZ . LYS 173 173 ? B 32.31664 9.32801 -6.89398 1 2 B LYS 93.594 1 +ATOM 3309 N N . PRO 174 174 ? B 30.25085 16.89966 -5.33156 1 2 B PRO 90.360 1 +ATOM 3310 C CA . PRO 174 174 ? B 30.10853 18.29290 -5.75769 1 2 B PRO 90.360 1 +ATOM 3311 C C . PRO 174 174 ? B 29.76842 18.39730 -7.23853 1 2 B PRO 90.360 1 +ATOM 3312 O O . PRO 174 174 ? B 30.42904 17.80095 -8.08873 1 2 B PRO 90.360 1 +ATOM 3313 C CB . PRO 174 174 ? B 31.48356 18.89655 -5.45373 1 2 B PRO 90.360 1 +ATOM 3314 C CG . PRO 174 174 ? B 32.02118 18.06438 -4.34765 1 2 B PRO 90.360 1 +ATOM 3315 C CD . PRO 174 174 ? B 31.51842 16.67050 -4.61156 1 2 B PRO 90.360 1 +ATOM 3316 N N . GLY 175 175 ? B 28.71984 19.15460 -7.52988 1 2 B GLY 92.045 1 +ATOM 3317 C CA . GLY 175 175 ? B 28.29439 19.36601 -8.89448 1 2 B GLY 92.045 1 +ATOM 3318 C C . GLY 175 175 ? B 27.49340 18.24455 -9.50990 1 2 B GLY 92.045 1 +ATOM 3319 O O . GLY 175 175 ? B 27.15779 18.32187 -10.69221 1 2 B GLY 92.045 1 +ATOM 3320 N N . LYS 176 176 ? B 27.17797 17.22243 -8.74792 1 2 B LYS 93.596 1 +ATOM 3321 C CA . LYS 176 176 ? B 26.43666 16.07788 -9.25968 1 2 B LYS 93.596 1 +ATOM 3322 C C . LYS 176 176 ? B 25.12558 15.90421 -8.51355 1 2 B LYS 93.596 1 +ATOM 3323 O O . LYS 176 176 ? B 24.93554 16.42392 -7.41566 1 2 B LYS 93.596 1 +ATOM 3324 C CB . LYS 176 176 ? B 27.27575 14.80299 -9.15382 1 2 B LYS 93.596 1 +ATOM 3325 C CG . LYS 176 176 ? B 28.59254 14.86375 -9.90851 1 2 B LYS 93.596 1 +ATOM 3326 C CD . LYS 176 176 ? B 28.37261 14.95295 -11.41857 1 2 B LYS 93.596 1 +ATOM 3327 C CE . LYS 176 176 ? B 29.69600 14.93968 -12.17187 1 2 B LYS 93.596 1 +ATOM 3328 N NZ . LYS 176 176 ? B 29.50313 14.99242 -13.65530 1 2 B LYS 93.596 1 +ATOM 3329 N N . ALA 177 177 ? B 24.23254 15.16978 -9.13556 1 2 B ALA 95.430 1 +ATOM 3330 C CA . ALA 177 177 ? B 22.94784 14.88133 -8.52240 1 2 B ALA 95.430 1 +ATOM 3331 C C . ALA 177 177 ? B 23.10129 13.82360 -7.43506 1 2 B ALA 95.430 1 +ATOM 3332 O O . ALA 177 177 ? B 24.02547 13.00949 -7.47010 1 2 B ALA 95.430 1 +ATOM 3333 C CB . ALA 177 177 ? B 21.95131 14.41199 -9.57769 1 2 B ALA 95.430 1 +ATOM 3334 N N . PRO 178 178 ? B 22.21280 13.82929 -6.47408 1 2 B PRO 95.550 1 +ATOM 3335 C CA . PRO 178 178 ? B 22.27806 12.81010 -5.41912 1 2 B PRO 95.550 1 +ATOM 3336 C C . PRO 178 178 ? B 22.11113 11.40570 -5.97863 1 2 B PRO 95.550 1 +ATOM 3337 O O . PRO 178 178 ? B 21.41356 11.18454 -6.97085 1 2 B PRO 95.550 1 +ATOM 3338 C CB . PRO 178 178 ? B 21.11870 13.18180 -4.49070 1 2 B PRO 95.550 1 +ATOM 3339 C CG . PRO 178 178 ? B 20.88618 14.63116 -4.73428 1 2 B PRO 95.550 1 +ATOM 3340 C CD . PRO 178 178 ? B 21.17416 14.83966 -6.19272 1 2 B PRO 95.550 1 +ATOM 3341 N N . LYS 179 179 ? B 22.75599 10.44665 -5.32062 1 2 B LYS 95.291 1 +ATOM 3342 C CA . LYS 179 179 ? B 22.69673 9.04004 -5.69662 1 2 B LYS 95.291 1 +ATOM 3343 C C . LYS 179 179 ? B 22.18050 8.23007 -4.51992 1 2 B LYS 95.291 1 +ATOM 3344 O O . LYS 179 179 ? B 22.68983 8.34898 -3.40714 1 2 B LYS 95.291 1 +ATOM 3345 C CB . LYS 179 179 ? B 24.07321 8.53271 -6.11874 1 2 B LYS 95.291 1 +ATOM 3346 C CG . LYS 179 179 ? B 24.11058 7.06036 -6.49174 1 2 B LYS 95.291 1 +ATOM 3347 C CD . LYS 179 179 ? B 25.51861 6.61908 -6.85611 1 2 B LYS 95.291 1 +ATOM 3348 C CE . LYS 179 179 ? B 25.57067 5.14327 -7.20726 1 2 B LYS 95.291 1 +ATOM 3349 N NZ . LYS 179 179 ? B 26.95373 4.69500 -7.54043 1 2 B LYS 95.291 1 +ATOM 3350 N N . LEU 180 180 ? B 21.19975 7.40693 -4.77663 1 2 B LEU 95.804 1 +ATOM 3351 C CA . LEU 180 180 ? B 20.60768 6.59489 -3.72325 1 2 B LEU 95.804 1 +ATOM 3352 C C . LEU 180 180 ? B 21.56681 5.49213 -3.29807 1 2 B LEU 95.804 1 +ATOM 3353 O O . LEU 180 180 ? B 22.08276 4.74664 -4.13229 1 2 B LEU 95.804 1 +ATOM 3354 C CB . LEU 180 180 ? B 19.28461 5.99324 -4.19254 1 2 B LEU 95.804 1 +ATOM 3355 C CG . LEU 180 180 ? B 18.59241 5.04654 -3.21093 1 2 B LEU 95.804 1 +ATOM 3356 C CD1 . LEU 180 180 ? B 18.23423 5.77407 -1.92234 1 2 B LEU 95.804 1 +ATOM 3357 C CD2 . LEU 180 180 ? B 17.35014 4.44803 -3.84519 1 2 B LEU 95.804 1 +ATOM 3358 N N . LEU 181 181 ? B 21.79855 5.40025 -2.01020 1 2 B LEU 96.429 1 +ATOM 3359 C CA . LEU 181 181 ? B 22.64911 4.35916 -1.44864 1 2 B LEU 96.429 1 +ATOM 3360 C C . LEU 181 181 ? B 21.84969 3.32208 -0.67643 1 2 B LEU 96.429 1 +ATOM 3361 O O . LEU 181 181 ? B 21.95986 2.12169 -0.93322 1 2 B LEU 96.429 1 +ATOM 3362 C CB . LEU 181 181 ? B 23.71395 4.96863 -0.53537 1 2 B LEU 96.429 1 +ATOM 3363 C CG . LEU 181 181 ? B 24.68233 5.96327 -1.15819 1 2 B LEU 96.429 1 +ATOM 3364 C CD1 . LEU 181 181 ? B 25.62826 6.49665 -0.09273 1 2 B LEU 96.429 1 +ATOM 3365 C CD2 . LEU 181 181 ? B 25.45939 5.31999 -2.29045 1 2 B LEU 96.429 1 +ATOM 3366 N N . ILE 182 182 ? B 21.05566 3.77617 0.27803 1 2 B ILE 95.544 1 +ATOM 3367 C CA . ILE 182 182 ? B 20.30494 2.89603 1.15967 1 2 B ILE 95.544 1 +ATOM 3368 C C . ILE 182 182 ? B 18.84298 3.31389 1.14219 1 2 B ILE 95.544 1 +ATOM 3369 O O . ILE 182 182 ? B 18.53008 4.50476 1.13909 1 2 B ILE 95.544 1 +ATOM 3370 C CB . ILE 182 182 ? B 20.84579 2.94388 2.60296 1 2 B ILE 95.544 1 +ATOM 3371 C CG1 . ILE 182 182 ? B 22.33247 2.59066 2.63893 1 2 B ILE 95.544 1 +ATOM 3372 C CG2 . ILE 182 182 ? B 20.04222 2.03256 3.50679 1 2 B ILE 95.544 1 +ATOM 3373 C CD1 . ILE 182 182 ? B 22.63257 1.15019 2.28732 1 2 B ILE 95.544 1 +ATOM 3374 N N . TYR 183 183 ? B 17.95967 2.34040 1.12838 1 2 B TYR 90.233 1 +ATOM 3375 C CA . TYR 183 183 ? B 16.53526 2.57722 1.28685 1 2 B TYR 90.233 1 +ATOM 3376 C C . TYR 183 183 ? B 15.98091 1.61502 2.32085 1 2 B TYR 90.233 1 +ATOM 3377 O O . TYR 183 183 ? B 16.59034 0.58442 2.62117 1 2 B TYR 90.233 1 +ATOM 3378 C CB . TYR 183 183 ? B 15.78639 2.44667 -0.05062 1 2 B TYR 90.233 1 +ATOM 3379 C CG . TYR 183 183 ? B 15.76932 1.04835 -0.62038 1 2 B TYR 90.233 1 +ATOM 3380 C CD1 . TYR 183 183 ? B 14.74398 0.16177 -0.30994 1 2 B TYR 90.233 1 +ATOM 3381 C CD2 . TYR 183 183 ? B 16.75944 0.61896 -1.48929 1 2 B TYR 90.233 1 +ATOM 3382 C CE1 . TYR 183 183 ? B 14.71933 -1.12255 -0.83792 1 2 B TYR 90.233 1 +ATOM 3383 C CE2 . TYR 183 183 ? B 16.74706 -0.65871 -2.02278 1 2 B TYR 90.233 1 +ATOM 3384 C CZ . TYR 183 183 ? B 15.72331 -1.52639 -1.69148 1 2 B TYR 90.233 1 +ATOM 3385 O OH . TYR 183 183 ? B 15.70145 -2.79335 -2.21837 1 2 B TYR 90.233 1 +ATOM 3386 N N . ALA 184 184 ? B 14.81768 1.98084 2.85690 1 2 B ALA 83.977 1 +ATOM 3387 C CA . ALA 184 184 ? B 14.19997 1.19629 3.92235 1 2 B ALA 83.977 1 +ATOM 3388 C C . ALA 184 184 ? B 15.16871 1.00839 5.08330 1 2 B ALA 83.977 1 +ATOM 3389 O O . ALA 184 184 ? B 15.22092 -0.05792 5.70128 1 2 B ALA 83.977 1 +ATOM 3390 C CB . ALA 184 184 ? B 13.69543 -0.14442 3.39658 1 2 B ALA 83.977 1 +ATOM 3391 N N . ALA 185 185 ? B 15.94333 2.05056 5.36468 1 2 B ALA 90.319 1 +ATOM 3392 C CA . ALA 185 185 ? B 16.86608 2.10157 6.49357 1 2 B ALA 90.319 1 +ATOM 3393 C C . ALA 185 185 ? B 18.09115 1.22143 6.30531 1 2 B ALA 90.319 1 +ATOM 3394 O O . ALA 185 185 ? B 19.20869 1.65684 6.59767 1 2 B ALA 90.319 1 +ATOM 3395 C CB . ALA 185 185 ? B 16.16332 1.76172 7.80175 1 2 B ALA 90.319 1 +ATOM 3396 N N . SER 186 186 ? B 17.92414 0.01030 5.83283 1 2 B SER 88.737 1 +ATOM 3397 C CA . SER 186 186 ? B 19.02972 -0.93607 5.77531 1 2 B SER 88.737 1 +ATOM 3398 C C . SER 186 186 ? B 19.20019 -1.62906 4.43043 1 2 B SER 88.737 1 +ATOM 3399 O O . SER 186 186 ? B 20.21258 -2.30716 4.22911 1 2 B SER 88.737 1 +ATOM 3400 C CB . SER 186 186 ? B 18.86613 -2.00630 6.85672 1 2 B SER 88.737 1 +ATOM 3401 O OG . SER 186 186 ? B 17.66600 -2.73308 6.67777 1 2 B SER 88.737 1 +ATOM 3402 N N . SER 187 187 ? B 18.27234 -1.46192 3.51196 1 2 B SER 84.087 1 +ATOM 3403 C CA . SER 187 187 ? B 18.37153 -2.13415 2.22371 1 2 B SER 84.087 1 +ATOM 3404 C C . SER 187 187 ? B 19.36426 -1.40335 1.32676 1 2 B SER 84.087 1 +ATOM 3405 O O . SER 187 187 ? B 19.26167 -0.19528 1.12136 1 2 B SER 84.087 1 +ATOM 3406 C CB . SER 187 187 ? B 17.00450 -2.20813 1.55277 1 2 B SER 84.087 1 +ATOM 3407 O OG . SER 187 187 ? B 16.09523 -2.96728 2.33318 1 2 B SER 84.087 1 +ATOM 3408 N N . LEU 188 188 ? B 20.31010 -2.14898 0.79275 1 2 B LEU 90.123 1 +ATOM 3409 C CA . LEU 188 188 ? B 21.34192 -1.58278 -0.06460 1 2 B LEU 90.123 1 +ATOM 3410 C C . LEU 188 188 ? B 20.84974 -1.54007 -1.50675 1 2 B LEU 90.123 1 +ATOM 3411 O O . LEU 188 188 ? B 20.40748 -2.54861 -2.05154 1 2 B LEU 90.123 1 +ATOM 3412 C CB . LEU 188 188 ? B 22.62199 -2.41140 0.03741 1 2 B LEU 90.123 1 +ATOM 3413 C CG . LEU 188 188 ? B 23.85095 -1.88174 -0.68956 1 2 B LEU 90.123 1 +ATOM 3414 C CD1 . LEU 188 188 ? B 24.30882 -0.57241 -0.06769 1 2 B LEU 90.123 1 +ATOM 3415 C CD2 . LEU 188 188 ? B 24.97390 -2.91697 -0.64982 1 2 B LEU 90.123 1 +ATOM 3416 N N . GLU 189 189 ? B 20.93050 -0.37282 -2.11170 1 2 B GLU 90.806 1 +ATOM 3417 C CA . GLU 189 189 ? B 20.50581 -0.22547 -3.49725 1 2 B GLU 90.806 1 +ATOM 3418 C C . GLU 189 189 ? B 21.43739 -1.00835 -4.41662 1 2 B GLU 90.806 1 +ATOM 3419 O O . GLU 189 189 ? B 22.64524 -1.08217 -4.19529 1 2 B GLU 90.806 1 +ATOM 3420 C CB . GLU 189 189 ? B 20.48321 1.25013 -3.88349 1 2 B GLU 90.806 1 +ATOM 3421 C CG . GLU 189 189 ? B 20.11148 1.53525 -5.33312 1 2 B GLU 90.806 1 +ATOM 3422 C CD . GLU 189 189 ? B 18.67537 1.16527 -5.66574 1 2 B GLU 90.806 1 +ATOM 3423 O OE1 . GLU 189 189 ? B 17.91455 0.80616 -4.74667 1 2 B GLU 90.806 1 +ATOM 3424 O OE2 . GLU 189 189 ? B 18.30411 1.24220 -6.85637 1 2 B GLU 90.806 1 +ATOM 3425 N N . SER 190 190 ? B 20.86040 -1.58450 -5.44709 1 2 B SER 84.385 1 +ATOM 3426 C CA . SER 190 190 ? B 21.64496 -2.36143 -6.39058 1 2 B SER 84.385 1 +ATOM 3427 C C . SER 190 190 ? B 22.70577 -1.48366 -7.04952 1 2 B SER 84.385 1 +ATOM 3428 O O . SER 190 190 ? B 22.44131 -0.34857 -7.44460 1 2 B SER 84.385 1 +ATOM 3429 C CB . SER 190 190 ? B 20.74041 -2.98884 -7.45246 1 2 B SER 84.385 1 +ATOM 3430 O OG . SER 190 190 ? B 20.04677 -1.99395 -8.17632 1 2 B SER 84.385 1 +ATOM 3431 N N . GLY 191 191 ? B 23.89445 -2.02561 -7.16290 1 2 B GLY 92.688 1 +ATOM 3432 C CA . GLY 191 191 ? B 25.01124 -1.29644 -7.71770 1 2 B GLY 92.688 1 +ATOM 3433 C C . GLY 191 191 ? B 25.84508 -0.54057 -6.71247 1 2 B GLY 92.688 1 +ATOM 3434 O O . GLY 191 191 ? B 26.93877 -0.07636 -7.04382 1 2 B GLY 92.688 1 +ATOM 3435 N N . VAL 192 192 ? B 25.35552 -0.41268 -5.49792 1 2 B VAL 94.319 1 +ATOM 3436 C CA . VAL 192 192 ? B 26.08754 0.28371 -4.45071 1 2 B VAL 94.319 1 +ATOM 3437 C C . VAL 192 192 ? B 27.06254 -0.68567 -3.79407 1 2 B VAL 94.319 1 +ATOM 3438 O O . VAL 192 192 ? B 26.70482 -1.82189 -3.48690 1 2 B VAL 94.319 1 +ATOM 3439 C CB . VAL 192 192 ? B 25.13288 0.88103 -3.40750 1 2 B VAL 94.319 1 +ATOM 3440 C CG1 . VAL 192 192 ? B 25.90833 1.53566 -2.27661 1 2 B VAL 94.319 1 +ATOM 3441 C CG2 . VAL 192 192 ? B 24.20459 1.88787 -4.07559 1 2 B VAL 94.319 1 +ATOM 3442 N N . PRO 193 193 ? B 28.29394 -0.26455 -3.57639 1 2 B PRO 94.113 1 +ATOM 3443 C CA . PRO 193 193 ? B 29.26883 -1.15614 -2.95043 1 2 B PRO 94.113 1 +ATOM 3444 C C . PRO 193 193 ? B 28.81099 -1.63507 -1.57827 1 2 B PRO 94.113 1 +ATOM 3445 O O . PRO 193 193 ? B 28.14260 -0.91180 -0.83886 1 2 B PRO 94.113 1 +ATOM 3446 C CB . PRO 193 193 ? B 30.52980 -0.29407 -2.85240 1 2 B PRO 94.113 1 +ATOM 3447 C CG . PRO 193 193 ? B 30.38034 0.71848 -3.93566 1 2 B PRO 94.113 1 +ATOM 3448 C CD . PRO 193 193 ? B 28.90390 1.00792 -4.00244 1 2 B PRO 94.113 1 +ATOM 3449 N N . SER 194 194 ? B 29.19204 -2.85054 -1.26207 1 2 B SER 92.247 1 +ATOM 3450 C CA . SER 194 194 ? B 28.77443 -3.46272 -0.01197 1 2 B SER 92.247 1 +ATOM 3451 C C . SER 194 194 ? B 29.41478 -2.82617 1.21940 1 2 B SER 92.247 1 +ATOM 3452 O O . SER 194 194 ? B 28.99270 -3.11634 2.33957 1 2 B SER 92.247 1 +ATOM 3453 C CB . SER 194 194 ? B 29.09793 -4.95383 -0.03540 1 2 B SER 92.247 1 +ATOM 3454 O OG . SER 194 194 ? B 30.48330 -5.16177 -0.20902 1 2 B SER 92.247 1 +ATOM 3455 N N . ARG 195 195 ? B 30.42522 -1.98841 1.03073 1 2 B ARG 95.042 1 +ATOM 3456 C CA . ARG 195 195 ? B 31.02573 -1.31639 2.17438 1 2 B ARG 95.042 1 +ATOM 3457 C C . ARG 195 195 ? B 30.07377 -0.31825 2.82301 1 2 B ARG 95.042 1 +ATOM 3458 O O . ARG 195 195 ? B 30.29192 0.09239 3.96496 1 2 B ARG 95.042 1 +ATOM 3459 C CB . ARG 195 195 ? B 32.32364 -0.61360 1.75928 1 2 B ARG 95.042 1 +ATOM 3460 C CG . ARG 195 195 ? B 32.14803 0.44152 0.69037 1 2 B ARG 95.042 1 +ATOM 3461 C CD . ARG 195 195 ? B 33.48827 1.07422 0.34022 1 2 B ARG 95.042 1 +ATOM 3462 N NE . ARG 195 195 ? B 33.37576 2.11591 -0.67125 1 2 B ARG 95.042 1 +ATOM 3463 C CZ . ARG 195 195 ? B 33.46445 1.91156 -1.97366 1 2 B ARG 95.042 1 +ATOM 3464 N NH1 . ARG 195 195 ? B 33.66494 0.68392 -2.44275 1 2 B ARG 95.042 1 +ATOM 3465 N NH2 . ARG 195 195 ? B 33.34879 2.92169 -2.82276 1 2 B ARG 95.042 1 +ATOM 3466 N N . PHE 196 196 ? B 29.01536 0.05886 2.11210 1 2 B PHE 96.550 1 +ATOM 3467 C CA . PHE 196 196 ? B 27.97433 0.89635 2.68791 1 2 B PHE 96.550 1 +ATOM 3468 C C . PHE 196 196 ? B 26.93288 0.02326 3.37272 1 2 B PHE 96.550 1 +ATOM 3469 O O . PHE 196 196 ? B 26.53504 -1.01752 2.85048 1 2 B PHE 96.550 1 +ATOM 3470 C CB . PHE 196 196 ? B 27.30011 1.74871 1.61089 1 2 B PHE 96.550 1 +ATOM 3471 C CG . PHE 196 196 ? B 28.20356 2.79461 1.01354 1 2 B PHE 96.550 1 +ATOM 3472 C CD1 . PHE 196 196 ? B 29.01610 2.48863 -0.06303 1 2 B PHE 96.550 1 +ATOM 3473 C CD2 . PHE 196 196 ? B 28.22851 4.07710 1.52583 1 2 B PHE 96.550 1 +ATOM 3474 C CE1 . PHE 196 196 ? B 29.84686 3.44565 -0.61359 1 2 B PHE 96.550 1 +ATOM 3475 C CE2 . PHE 196 196 ? B 29.05833 5.04225 0.98020 1 2 B PHE 96.550 1 +ATOM 3476 C CZ . PHE 196 196 ? B 29.86985 4.72637 -0.09311 1 2 B PHE 96.550 1 +ATOM 3477 N N . SER 197 197 ? B 26.49654 0.46157 4.52342 1 2 B SER 93.579 1 +ATOM 3478 C CA . SER 197 197 ? B 25.47984 -0.26167 5.26406 1 2 B SER 93.579 1 +ATOM 3479 C C . SER 197 197 ? B 24.65846 0.71510 6.09021 1 2 B SER 93.579 1 +ATOM 3480 O O . SER 197 197 ? B 25.17180 1.72578 6.57588 1 2 B SER 93.579 1 +ATOM 3481 C CB . SER 197 197 ? B 26.10921 -1.32436 6.17385 1 2 B SER 93.579 1 +ATOM 3482 O OG . SER 197 197 ? B 26.91075 -0.73138 7.17528 1 2 B SER 93.579 1 +ATOM 3483 N N . GLY 198 198 ? B 23.37683 0.40697 6.24190 1 2 B GLY 94.505 1 +ATOM 3484 C CA . GLY 198 198 ? B 22.47912 1.21478 7.04128 1 2 B GLY 94.505 1 +ATOM 3485 C C . GLY 198 198 ? B 21.81571 0.39674 8.11986 1 2 B GLY 94.505 1 +ATOM 3486 O O . GLY 198 198 ? B 21.65996 -0.82073 7.99818 1 2 B GLY 94.505 1 +ATOM 3487 N N . SER 199 199 ? B 21.44608 1.07186 9.17288 1 2 B SER 92.467 1 +ATOM 3488 C CA . SER 199 199 ? B 20.78550 0.41936 10.28937 1 2 B SER 92.467 1 +ATOM 3489 C C . SER 199 199 ? B 19.94272 1.43285 11.04414 1 2 B SER 92.467 1 +ATOM 3490 O O . SER 199 199 ? B 20.07812 2.64394 10.85665 1 2 B SER 92.467 1 +ATOM 3491 C CB . SER 199 199 ? B 21.81232 -0.22657 11.23319 1 2 B SER 92.467 1 +ATOM 3492 O OG . SER 199 199 ? B 22.65850 0.74817 11.80774 1 2 B SER 92.467 1 +ATOM 3493 N N . GLY 200 200 ? B 19.06965 0.92016 11.88569 1 2 B GLY 92.656 1 +ATOM 3494 C CA . GLY 200 200 ? B 18.24031 1.75517 12.72433 1 2 B GLY 92.656 1 +ATOM 3495 C C . GLY 200 200 ? B 16.76596 1.61990 12.41182 1 2 B GLY 92.656 1 +ATOM 3496 O O . GLY 200 200 ? B 16.37091 1.11713 11.35845 1 2 B GLY 92.656 1 +ATOM 3497 N N . SER 201 201 ? B 15.96917 2.08267 13.33738 1 2 B SER 82.864 1 +ATOM 3498 C CA . SER 201 201 ? B 14.52393 2.06130 13.20211 1 2 B SER 82.864 1 +ATOM 3499 C C . SER 201 201 ? B 13.92627 3.02827 14.21275 1 2 B SER 82.864 1 +ATOM 3500 O O . SER 201 201 ? B 14.48198 3.24314 15.28640 1 2 B SER 82.864 1 +ATOM 3501 C CB . SER 201 201 ? B 13.95697 0.65887 13.40232 1 2 B SER 82.864 1 +ATOM 3502 O OG . SER 201 201 ? B 12.54672 0.65026 13.25626 1 2 B SER 82.864 1 +ATOM 3503 N N . GLY 202 202 ? B 12.79752 3.59357 13.85414 1 2 B GLY 89.909 1 +ATOM 3504 C CA . GLY 202 202 ? B 12.13827 4.52866 14.74195 1 2 B GLY 89.909 1 +ATOM 3505 C C . GLY 202 202 ? B 12.59298 5.95080 14.52043 1 2 B GLY 89.909 1 +ATOM 3506 O O . GLY 202 202 ? B 12.17171 6.60250 13.55937 1 2 B GLY 89.909 1 +ATOM 3507 N N . THR 203 203 ? B 13.45666 6.44440 15.40268 1 2 B THR 92.231 1 +ATOM 3508 C CA . THR 203 203 ? B 13.91770 7.82323 15.33716 1 2 B THR 92.231 1 +ATOM 3509 C C . THR 203 203 ? B 15.41767 7.96353 15.15705 1 2 B THR 92.231 1 +ATOM 3510 O O . THR 203 203 ? B 15.89622 9.07231 14.92309 1 2 B THR 92.231 1 +ATOM 3511 C CB . THR 203 203 ? B 13.51274 8.59351 16.59454 1 2 B THR 92.231 1 +ATOM 3512 O OG1 . THR 203 203 ? B 14.05602 7.94774 17.74953 1 2 B THR 92.231 1 +ATOM 3513 C CG2 . THR 203 203 ? B 12.00047 8.66405 16.72241 1 2 B THR 92.231 1 +ATOM 3514 N N . GLU 204 204 ? B 16.17855 6.87723 15.26139 1 2 B GLU 93.153 1 +ATOM 3515 C CA . GLU 204 204 ? B 17.62798 6.94627 15.15414 1 2 B GLU 93.153 1 +ATOM 3516 C C . GLU 204 204 ? B 18.10905 5.98259 14.08395 1 2 B GLU 93.153 1 +ATOM 3517 O O . GLU 204 204 ? B 17.77314 4.79967 14.10867 1 2 B GLU 93.153 1 +ATOM 3518 C CB . GLU 204 204 ? B 18.29817 6.63286 16.49015 1 2 B GLU 93.153 1 +ATOM 3519 C CG . GLU 204 204 ? B 19.81034 6.72982 16.45175 1 2 B GLU 93.153 1 +ATOM 3520 C CD . GLU 204 204 ? B 20.45220 6.53114 17.81189 1 2 B GLU 93.153 1 +ATOM 3521 O OE1 . GLU 204 204 ? B 19.71399 6.34007 18.79839 1 2 B GLU 93.153 1 +ATOM 3522 O OE2 . GLU 204 204 ? B 21.69134 6.57456 17.89586 1 2 B GLU 93.153 1 +ATOM 3523 N N . PHE 205 205 ? B 18.90008 6.49888 13.16330 1 2 B PHE 96.407 1 +ATOM 3524 C CA . PHE 205 205 ? B 19.41938 5.71423 12.05420 1 2 B PHE 96.407 1 +ATOM 3525 C C . PHE 205 205 ? B 20.90467 5.99227 11.87869 1 2 B PHE 96.407 1 +ATOM 3526 O O . PHE 205 205 ? B 21.40675 7.04156 12.28327 1 2 B PHE 96.407 1 +ATOM 3527 C CB . PHE 205 205 ? B 18.66360 6.02431 10.76210 1 2 B PHE 96.407 1 +ATOM 3528 C CG . PHE 205 205 ? B 17.19311 5.74636 10.84544 1 2 B PHE 96.407 1 +ATOM 3529 C CD1 . PHE 205 205 ? B 16.32786 6.67898 11.38688 1 2 B PHE 96.407 1 +ATOM 3530 C CD2 . PHE 205 205 ? B 16.67435 4.54859 10.38185 1 2 B PHE 96.407 1 +ATOM 3531 C CE1 . PHE 205 205 ? B 14.97184 6.42662 11.47038 1 2 B PHE 96.407 1 +ATOM 3532 C CE2 . PHE 205 205 ? B 15.31989 4.28807 10.46015 1 2 B PHE 96.407 1 +ATOM 3533 C CZ . PHE 205 205 ? B 14.46682 5.22943 11.00530 1 2 B PHE 96.407 1 +ATOM 3534 N N . THR 206 206 ? B 21.58735 5.04614 11.26724 1 2 B THR 95.404 1 +ATOM 3535 C CA . THR 206 206 ? B 23.03215 5.12440 11.11659 1 2 B THR 95.404 1 +ATOM 3536 C C . THR 206 206 ? B 23.44371 4.65461 9.73250 1 2 B THR 95.404 1 +ATOM 3537 O O . THR 206 206 ? B 22.95358 3.63549 9.24304 1 2 B THR 95.404 1 +ATOM 3538 C CB . THR 206 206 ? B 23.74982 4.28631 12.17745 1 2 B THR 95.404 1 +ATOM 3539 O OG1 . THR 206 206 ? B 23.41258 4.75670 13.48671 1 2 B THR 95.404 1 +ATOM 3540 C CG2 . THR 206 206 ? B 25.25331 4.36231 11.99375 1 2 B THR 95.404 1 +ATOM 3541 N N . LEU 207 207 ? B 24.33035 5.40427 9.12464 1 2 B LEU 96.841 1 +ATOM 3542 C CA . LEU 207 207 ? B 24.97787 5.02023 7.87875 1 2 B LEU 96.841 1 +ATOM 3543 C C . LEU 207 207 ? B 26.44789 4.74594 8.16730 1 2 B LEU 96.841 1 +ATOM 3544 O O . LEU 207 207 ? B 27.13472 5.58286 8.75008 1 2 B LEU 96.841 1 +ATOM 3545 C CB . LEU 207 207 ? B 24.84411 6.12158 6.82540 1 2 B LEU 96.841 1 +ATOM 3546 C CG . LEU 207 207 ? B 25.62246 5.89337 5.53127 1 2 B LEU 96.841 1 +ATOM 3547 C CD1 . LEU 207 207 ? B 25.09394 4.68141 4.77845 1 2 B LEU 96.841 1 +ATOM 3548 C CD2 . LEU 207 207 ? B 25.57176 7.13232 4.65259 1 2 B LEU 96.841 1 +ATOM 3549 N N . THR 208 208 ? B 26.92398 3.58507 7.74870 1 2 B THR 95.754 1 +ATOM 3550 C CA . THR 208 208 ? B 28.28717 3.15982 8.04100 1 2 B THR 95.754 1 +ATOM 3551 C C . THR 208 208 ? B 29.01225 2.80998 6.75265 1 2 B THR 95.754 1 +ATOM 3552 O O . THR 208 208 ? B 28.48203 2.09049 5.90759 1 2 B THR 95.754 1 +ATOM 3553 C CB . THR 208 208 ? B 28.30129 1.95662 8.98518 1 2 B THR 95.754 1 +ATOM 3554 O OG1 . THR 208 208 ? B 27.63265 2.28411 10.21341 1 2 B THR 95.754 1 +ATOM 3555 C CG2 . THR 208 208 ? B 29.73392 1.54264 9.29073 1 2 B THR 95.754 1 +ATOM 3556 N N . ILE 209 209 ? B 30.20253 3.33850 6.61954 1 2 B ILE 95.454 1 +ATOM 3557 C CA . ILE 209 209 ? B 31.10968 2.97448 5.54536 1 2 B ILE 95.454 1 +ATOM 3558 C C . ILE 209 209 ? B 32.26016 2.20656 6.17381 1 2 B ILE 95.454 1 +ATOM 3559 O O . ILE 209 209 ? B 33.08398 2.78125 6.88334 1 2 B ILE 95.454 1 +ATOM 3560 C CB . ILE 209 209 ? B 31.61652 4.21201 4.78934 1 2 B ILE 95.454 1 +ATOM 3561 C CG1 . ILE 209 209 ? B 30.43419 5.07173 4.32474 1 2 B ILE 95.454 1 +ATOM 3562 C CG2 . ILE 209 209 ? B 32.46727 3.78646 3.60370 1 2 B ILE 95.454 1 +ATOM 3563 C CD1 . ILE 209 209 ? B 30.84882 6.37331 3.67250 1 2 B ILE 95.454 1 +ATOM 3564 N N . SER 210 210 ? B 32.30671 0.90236 5.91825 1 2 B SER 92.549 1 +ATOM 3565 C CA . SER 210 210 ? B 33.26912 0.04763 6.59583 1 2 B SER 92.549 1 +ATOM 3566 C C . SER 210 210 ? B 34.70435 0.41947 6.25716 1 2 B SER 92.549 1 +ATOM 3567 O O . SER 210 210 ? B 35.57504 0.40095 7.12927 1 2 B SER 92.549 1 +ATOM 3568 C CB . SER 210 210 ? B 33.00632 -1.41623 6.23850 1 2 B SER 92.549 1 +ATOM 3569 O OG . SER 210 210 ? B 33.10585 -1.62103 4.84381 1 2 B SER 92.549 1 +ATOM 3570 N N . SER 211 211 ? B 34.95383 0.75746 5.01351 1 2 B SER 93.418 1 +ATOM 3571 C CA . SER 211 211 ? B 36.29158 1.14027 4.57930 1 2 B SER 93.418 1 +ATOM 3572 C C . SER 211 211 ? B 36.17201 2.27021 3.56676 1 2 B SER 93.418 1 +ATOM 3573 O O . SER 211 211 ? B 35.79166 2.04512 2.41707 1 2 B SER 93.418 1 +ATOM 3574 C CB . SER 211 211 ? B 37.04240 -0.04171 3.97801 1 2 B SER 93.418 1 +ATOM 3575 O OG . SER 211 211 ? B 38.33213 0.34570 3.54167 1 2 B SER 93.418 1 +ATOM 3576 N N . LEU 212 212 ? B 36.48878 3.46672 4.00244 1 2 B LEU 92.261 1 +ATOM 3577 C CA . LEU 212 212 ? B 36.33189 4.64266 3.15997 1 2 B LEU 92.261 1 +ATOM 3578 C C . LEU 212 212 ? B 37.27330 4.57154 1.96351 1 2 B LEU 92.261 1 +ATOM 3579 O O . LEU 212 212 ? B 38.44282 4.22259 2.09011 1 2 B LEU 92.261 1 +ATOM 3580 C CB . LEU 212 212 ? B 36.60479 5.90760 3.97082 1 2 B LEU 92.261 1 +ATOM 3581 C CG . LEU 212 212 ? B 36.18968 7.22670 3.32851 1 2 B LEU 92.261 1 +ATOM 3582 C CD1 . LEU 212 212 ? B 34.67353 7.28368 3.17569 1 2 B LEU 92.261 1 +ATOM 3583 C CD2 . LEU 212 212 ? B 36.68230 8.39518 4.16983 1 2 B LEU 92.261 1 +ATOM 3584 N N . GLN 213 213 ? B 36.74530 4.90189 0.79531 1 2 B GLN 93.371 1 +ATOM 3585 C CA . GLN 213 213 ? B 37.50211 4.89923 -0.44687 1 2 B GLN 93.371 1 +ATOM 3586 C C . GLN 213 213 ? B 37.57126 6.30885 -1.01724 1 2 B GLN 93.371 1 +ATOM 3587 O O . GLN 213 213 ? B 36.80995 7.19024 -0.61009 1 2 B GLN 93.371 1 +ATOM 3588 C CB . GLN 213 213 ? B 36.87415 3.93727 -1.45712 1 2 B GLN 93.371 1 +ATOM 3589 C CG . GLN 213 213 ? B 36.81790 2.49962 -0.96611 1 2 B GLN 93.371 1 +ATOM 3590 C CD . GLN 213 213 ? B 38.19505 1.91556 -0.75952 1 2 B GLN 93.371 1 +ATOM 3591 O OE1 . GLN 213 213 ? B 39.11214 2.17302 -1.53611 1 2 B GLN 93.371 1 +ATOM 3592 N NE2 . GLN 213 213 ? B 38.34798 1.13008 0.29103 1 2 B GLN 93.371 1 +ATOM 3593 N N . PRO 214 214 ? B 38.48084 6.53986 -1.93982 1 2 B PRO 91.886 1 +ATOM 3594 C CA . PRO 214 214 ? B 38.62791 7.89995 -2.46751 1 2 B PRO 91.886 1 +ATOM 3595 C C . PRO 214 214 ? B 37.35032 8.46908 -3.06902 1 2 B PRO 91.886 1 +ATOM 3596 O O . PRO 214 214 ? B 37.10932 9.67566 -2.96008 1 2 B PRO 91.886 1 +ATOM 3597 C CB . PRO 214 214 ? B 39.72039 7.74271 -3.52789 1 2 B PRO 91.886 1 +ATOM 3598 C CG . PRO 214 214 ? B 40.51543 6.56818 -3.07366 1 2 B PRO 91.886 1 +ATOM 3599 C CD . PRO 214 214 ? B 39.52015 5.63068 -2.45503 1 2 B PRO 91.886 1 +ATOM 3600 N N . ASP 215 215 ? B 36.54884 7.64721 -3.70102 1 2 B ASP 90.895 1 +ATOM 3601 C CA . ASP 215 215 ? B 35.31528 8.11162 -4.31432 1 2 B ASP 90.895 1 +ATOM 3602 C C . ASP 215 215 ? B 34.17061 8.25659 -3.31979 1 2 B ASP 90.895 1 +ATOM 3603 O O . ASP 215 215 ? B 33.05984 8.60895 -3.72399 1 2 B ASP 90.895 1 +ATOM 3604 C CB . ASP 215 215 ? B 34.89394 7.17492 -5.44528 1 2 B ASP 90.895 1 +ATOM 3605 C CG . ASP 215 215 ? B 34.65630 5.75791 -4.96324 1 2 B ASP 90.895 1 +ATOM 3606 O OD1 . ASP 215 215 ? B 35.33345 5.32981 -4.01452 1 2 B ASP 90.895 1 +ATOM 3607 O OD2 . ASP 215 215 ? B 33.78931 5.07588 -5.54950 1 2 B ASP 90.895 1 +ATOM 3608 N N . ASP 216 216 ? B 34.41209 8.00671 -2.05876 1 2 B ASP 94.177 1 +ATOM 3609 C CA . ASP 216 216 ? B 33.37947 8.12446 -1.03993 1 2 B ASP 94.177 1 +ATOM 3610 C C . ASP 216 216 ? B 33.36259 9.49157 -0.36896 1 2 B ASP 94.177 1 +ATOM 3611 O O . ASP 216 216 ? B 32.46795 9.76547 0.43685 1 2 B ASP 94.177 1 +ATOM 3612 C CB . ASP 216 216 ? B 33.55908 7.04340 0.03184 1 2 B ASP 94.177 1 +ATOM 3613 C CG . ASP 216 216 ? B 33.40294 5.64341 -0.52939 1 2 B ASP 94.177 1 +ATOM 3614 O OD1 . ASP 216 216 ? B 32.70411 5.48571 -1.54965 1 2 B ASP 94.177 1 +ATOM 3615 O OD2 . ASP 216 216 ? B 33.98365 4.70282 0.04971 1 2 B ASP 94.177 1 +ATOM 3616 N N . PHE 217 217 ? B 34.31335 10.34458 -0.66938 1 2 B PHE 94.098 1 +ATOM 3617 C CA . PHE 217 217 ? B 34.34657 11.67617 -0.08538 1 2 B PHE 94.098 1 +ATOM 3618 C C . PHE 217 217 ? B 33.29371 12.54483 -0.76261 1 2 B PHE 94.098 1 +ATOM 3619 O O . PHE 217 217 ? B 33.46016 12.95785 -1.91175 1 2 B PHE 94.098 1 +ATOM 3620 C CB . PHE 217 217 ? B 35.73751 12.28958 -0.22049 1 2 B PHE 94.098 1 +ATOM 3621 C CG . PHE 217 217 ? B 36.77985 11.57924 0.59870 1 2 B PHE 94.098 1 +ATOM 3622 C CD1 . PHE 217 217 ? B 36.90568 11.84616 1.95266 1 2 B PHE 94.098 1 +ATOM 3623 C CD2 . PHE 217 217 ? B 37.61654 10.64462 0.01156 1 2 B PHE 94.098 1 +ATOM 3624 C CE1 . PHE 217 217 ? B 37.85711 11.19536 2.71711 1 2 B PHE 94.098 1 +ATOM 3625 C CE2 . PHE 217 217 ? B 38.57372 9.98576 0.77033 1 2 B PHE 94.098 1 +ATOM 3626 C CZ . PHE 217 217 ? B 38.69344 10.26256 2.12284 1 2 B PHE 94.098 1 +ATOM 3627 N N . ALA 218 218 ? B 32.23919 12.79230 -0.06762 1 2 B ALA 94.847 1 +ATOM 3628 C CA . ALA 218 218 ? B 31.10562 13.53622 -0.59345 1 2 B ALA 94.847 1 +ATOM 3629 C C . ALA 218 218 ? B 30.20272 13.92426 0.56266 1 2 B ALA 94.847 1 +ATOM 3630 O O . ALA 218 218 ? B 30.52560 13.69069 1.73224 1 2 B ALA 94.847 1 +ATOM 3631 C CB . ALA 218 218 ? B 30.34407 12.71245 -1.63566 1 2 B ALA 94.847 1 +ATOM 3632 N N . THR 219 219 ? B 29.08712 14.53113 0.22189 1 2 B THR 95.052 1 +ATOM 3633 C CA . THR 219 219 ? B 28.08369 14.89434 1.20919 1 2 B THR 95.052 1 +ATOM 3634 C C . THR 219 219 ? B 26.96979 13.85359 1.20758 1 2 B THR 95.052 1 +ATOM 3635 O O . THR 219 219 ? B 26.48151 13.46294 0.14384 1 2 B THR 95.052 1 +ATOM 3636 C CB . THR 219 219 ? B 27.50877 16.28221 0.91820 1 2 B THR 95.052 1 +ATOM 3637 O OG1 . THR 219 219 ? B 28.57079 17.24822 0.87728 1 2 B THR 95.052 1 +ATOM 3638 C CG2 . THR 219 219 ? B 26.50525 16.68187 1.99202 1 2 B THR 95.052 1 +ATOM 3639 N N . TYR 220 220 ? B 26.57586 13.42404 2.39492 1 2 B TYR 97.131 1 +ATOM 3640 C CA . TYR 220 220 ? B 25.56182 12.38978 2.54805 1 2 B TYR 97.131 1 +ATOM 3641 C C . TYR 220 220 ? B 24.32585 12.96437 3.22178 1 2 B TYR 97.131 1 +ATOM 3642 O O . TYR 220 220 ? B 24.42463 13.69760 4.20288 1 2 B TYR 97.131 1 +ATOM 3643 C CB . TYR 220 220 ? B 26.11492 11.21351 3.35669 1 2 B TYR 97.131 1 +ATOM 3644 C CG . TYR 220 220 ? B 27.24428 10.49996 2.65233 1 2 B TYR 97.131 1 +ATOM 3645 C CD1 . TYR 220 220 ? B 28.54697 10.98022 2.72393 1 2 B TYR 97.131 1 +ATOM 3646 C CD2 . TYR 220 220 ? B 27.00374 9.35625 1.90100 1 2 B TYR 97.131 1 +ATOM 3647 C CE1 . TYR 220 220 ? B 29.58421 10.33378 2.06378 1 2 B TYR 97.131 1 +ATOM 3648 C CE2 . TYR 220 220 ? B 28.03558 8.70160 1.24213 1 2 B TYR 97.131 1 +ATOM 3649 C CZ . TYR 220 220 ? B 29.32422 9.19470 1.32739 1 2 B TYR 97.131 1 +ATOM 3650 O OH . TYR 220 220 ? B 30.34377 8.55555 0.67559 1 2 B TYR 97.131 1 +ATOM 3651 N N . TYR 221 221 ? B 23.17556 12.60828 2.68589 1 2 B TYR 96.701 1 +ATOM 3652 C CA . TYR 221 221 ? B 21.89735 13.08125 3.18935 1 2 B TYR 96.701 1 +ATOM 3653 C C . TYR 221 221 ? B 21.01904 11.90515 3.58067 1 2 B TYR 96.701 1 +ATOM 3654 O O . TYR 221 221 ? B 21.01105 10.87474 2.90123 1 2 B TYR 96.701 1 +ATOM 3655 C CB . TYR 221 221 ? B 21.16389 13.92600 2.14019 1 2 B TYR 96.701 1 +ATOM 3656 C CG . TYR 221 221 ? B 21.83643 15.22898 1.79571 1 2 B TYR 96.701 1 +ATOM 3657 C CD1 . TYR 221 221 ? B 21.56099 16.38652 2.51687 1 2 B TYR 96.701 1 +ATOM 3658 C CD2 . TYR 221 221 ? B 22.73787 15.31349 0.74164 1 2 B TYR 96.701 1 +ATOM 3659 C CE1 . TYR 221 221 ? B 22.16760 17.59135 2.20105 1 2 B TYR 96.701 1 +ATOM 3660 C CE2 . TYR 221 221 ? B 23.35173 16.51235 0.41762 1 2 B TYR 96.701 1 +ATOM 3661 C CZ . TYR 221 221 ? B 23.06491 17.64472 1.15083 1 2 B TYR 96.701 1 +ATOM 3662 O OH . TYR 221 221 ? B 23.66477 18.83635 0.83205 1 2 B TYR 96.701 1 +ATOM 3663 N N . CYS 222 222 ? B 20.29314 12.05705 4.66066 1 2 B CYS 96.555 1 +ATOM 3664 C CA . CYS 222 222 ? B 19.25459 11.11084 5.03415 1 2 B CYS 96.555 1 +ATOM 3665 C C . CYS 222 222 ? B 17.89553 11.73008 4.73522 1 2 B CYS 96.555 1 +ATOM 3666 O O . CYS 222 222 ? B 17.71589 12.94714 4.83209 1 2 B CYS 96.555 1 +ATOM 3667 C CB . CYS 222 222 ? B 19.35751 10.72418 6.51361 1 2 B CYS 96.555 1 +ATOM 3668 S SG . CYS 222 222 ? B 19.04090 12.06552 7.68037 1 2 B CYS 96.555 1 +ATOM 3669 N N . GLN 223 223 ? B 16.94715 10.90220 4.36515 1 2 B GLN 95.312 1 +ATOM 3670 C CA . GLN 223 223 ? B 15.62502 11.36594 3.97082 1 2 B GLN 95.312 1 +ATOM 3671 C C . GLN 223 223 ? B 14.57594 10.41217 4.49726 1 2 B GLN 95.312 1 +ATOM 3672 O O . GLN 223 223 ? B 14.68989 9.19953 4.31187 1 2 B GLN 95.312 1 +ATOM 3673 C CB . GLN 223 223 ? B 15.51234 11.47278 2.44889 1 2 B GLN 95.312 1 +ATOM 3674 C CG . GLN 223 223 ? B 14.13684 11.92737 1.98297 1 2 B GLN 95.312 1 +ATOM 3675 C CD . GLN 223 223 ? B 13.56824 11.01366 0.91896 1 2 B GLN 95.312 1 +ATOM 3676 O OE1 . GLN 223 223 ? B 14.29744 10.46019 0.10015 1 2 B GLN 95.312 1 +ATOM 3677 N NE2 . GLN 223 223 ? B 12.25171 10.85184 0.93168 1 2 B GLN 95.312 1 +ATOM 3678 N N . GLN 224 224 ? B 13.57779 10.95954 5.13763 1 2 B GLN 93.467 1 +ATOM 3679 C CA . GLN 224 224 ? B 12.44185 10.17174 5.58576 1 2 B GLN 93.467 1 +ATOM 3680 C C . GLN 224 224 ? B 11.32232 10.27335 4.55941 1 2 B GLN 93.467 1 +ATOM 3681 O O . GLN 224 224 ? B 11.08460 11.33568 3.97633 1 2 B GLN 93.467 1 +ATOM 3682 C CB . GLN 224 224 ? B 11.96611 10.63301 6.96804 1 2 B GLN 93.467 1 +ATOM 3683 C CG . GLN 224 224 ? B 11.34969 12.01415 7.00434 1 2 B GLN 93.467 1 +ATOM 3684 C CD . GLN 224 224 ? B 9.86594 12.01865 6.68753 1 2 B GLN 93.467 1 +ATOM 3685 O OE1 . GLN 224 224 ? B 9.22484 10.97080 6.70704 1 2 B GLN 93.467 1 +ATOM 3686 N NE2 . GLN 224 224 ? B 9.32370 13.18453 6.38941 1 2 B GLN 93.467 1 +ATOM 3687 N N . TYR 225 225 ? B 10.66224 9.15979 4.33021 1 2 B TYR 90.698 1 +ATOM 3688 C CA . TYR 225 225 ? B 9.50521 9.13118 3.45372 1 2 B TYR 90.698 1 +ATOM 3689 C C . TYR 225 225 ? B 8.35855 8.37242 4.10766 1 2 B TYR 90.698 1 +ATOM 3690 O O . TYR 225 225 ? B 7.57857 7.69892 3.42579 1 2 B TYR 90.698 1 +ATOM 3691 C CB . TYR 225 225 ? B 9.86273 8.53441 2.08738 1 2 B TYR 90.698 1 +ATOM 3692 C CG . TYR 225 225 ? B 10.61277 7.22426 2.12645 1 2 B TYR 90.698 1 +ATOM 3693 C CD1 . TYR 225 225 ? B 11.98090 7.18954 2.38569 1 2 B TYR 90.698 1 +ATOM 3694 C CD2 . TYR 225 225 ? B 9.96832 6.01957 1.86687 1 2 B TYR 90.698 1 +ATOM 3695 C CE1 . TYR 225 225 ? B 12.68404 5.99363 2.40891 1 2 B TYR 90.698 1 +ATOM 3696 C CE2 . TYR 225 225 ? B 10.66160 4.81729 1.88507 1 2 B TYR 90.698 1 +ATOM 3697 C CZ . TYR 225 225 ? B 12.01102 4.81349 2.15512 1 2 B TYR 90.698 1 +ATOM 3698 O OH . TYR 225 225 ? B 12.70140 3.62179 2.17149 1 2 B TYR 90.698 1 +ATOM 3699 N N . ASN 226 226 ? B 8.25453 8.51458 5.40745 1 2 B ASN 85.200 1 +ATOM 3700 C CA . ASN 226 226 ? B 7.16457 7.90263 6.15384 1 2 B ASN 85.200 1 +ATOM 3701 C C . ASN 226 226 ? B 5.91772 8.77102 6.14550 1 2 B ASN 85.200 1 +ATOM 3702 O O . ASN 226 226 ? B 4.79316 8.24853 6.13291 1 2 B ASN 85.200 1 +ATOM 3703 C CB . ASN 226 226 ? B 7.60153 7.62706 7.59648 1 2 B ASN 85.200 1 +ATOM 3704 C CG . ASN 226 226 ? B 6.55130 6.88129 8.38662 1 2 B ASN 85.200 1 +ATOM 3705 O OD1 . ASN 226 226 ? B 6.33187 5.69056 8.18320 1 2 B ASN 85.200 1 +ATOM 3706 N ND2 . ASN 226 226 ? B 5.89393 7.58644 9.30186 1 2 B ASN 85.200 1 +ATOM 3707 N N . ASN 227 227 ? B 6.11521 10.07139 6.16656 1 2 B ASN 81.261 1 +ATOM 3708 C CA . ASN 227 227 ? B 5.00965 11.01681 6.14611 1 2 B ASN 81.261 1 +ATOM 3709 C C . ASN 227 227 ? B 5.36512 12.19856 5.26400 1 2 B ASN 81.261 1 +ATOM 3710 O O . ASN 227 227 ? B 6.53720 12.54238 5.10229 1 2 B ASN 81.261 1 +ATOM 3711 C CB . ASN 227 227 ? B 4.66493 11.50719 7.55832 1 2 B ASN 81.261 1 +ATOM 3712 C CG . ASN 227 227 ? B 4.01251 10.43852 8.40945 1 2 B ASN 81.261 1 +ATOM 3713 O OD1 . ASN 227 227 ? B 2.89954 9.98874 8.11003 1 2 B ASN 81.261 1 +ATOM 3714 N ND2 . ASN 227 227 ? B 4.69348 10.03790 9.47516 1 2 B ASN 81.261 1 +ATOM 3715 N N . TYR 228 228 ? B 4.34577 12.83400 4.70868 1 2 B TYR 81.675 1 +ATOM 3716 C CA . TYR 228 228 ? B 4.55168 14.03711 3.91761 1 2 B TYR 81.675 1 +ATOM 3717 C C . TYR 228 228 ? B 4.51648 15.25985 4.81342 1 2 B TYR 81.675 1 +ATOM 3718 O O . TYR 228 228 ? B 3.76073 15.30241 5.79540 1 2 B TYR 81.675 1 +ATOM 3719 C CB . TYR 228 228 ? B 3.49713 14.15418 2.82066 1 2 B TYR 81.675 1 +ATOM 3720 C CG . TYR 228 228 ? B 3.59014 13.08282 1.76558 1 2 B TYR 81.675 1 +ATOM 3721 C CD1 . TYR 228 228 ? B 4.56110 13.12727 0.77599 1 2 B TYR 81.675 1 +ATOM 3722 C CD2 . TYR 228 228 ? B 2.68549 12.02722 1.75431 1 2 B TYR 81.675 1 +ATOM 3723 C CE1 . TYR 228 228 ? B 4.63057 12.15061 -0.20418 1 2 B TYR 81.675 1 +ATOM 3724 C CE2 . TYR 228 228 ? B 2.75165 11.04022 0.77774 1 2 B TYR 81.675 1 +ATOM 3725 C CZ . TYR 228 228 ? B 3.72243 11.10666 -0.20215 1 2 B TYR 81.675 1 +ATOM 3726 O OH . TYR 228 228 ? B 3.78186 10.13626 -1.16726 1 2 B TYR 81.675 1 +ATOM 3727 N N . PRO 229 229 ? B 5.31505 16.26679 4.48327 1 2 B PRO 85.931 1 +ATOM 3728 C CA . PRO 229 229 ? B 6.25202 16.29466 3.35728 1 2 B PRO 85.931 1 +ATOM 3729 C C . PRO 229 229 ? B 7.51319 15.48341 3.62488 1 2 B PRO 85.931 1 +ATOM 3730 O O . PRO 229 229 ? B 7.95212 15.37661 4.76561 1 2 B PRO 85.931 1 +ATOM 3731 C CB . PRO 229 229 ? B 6.58584 17.78214 3.22522 1 2 B PRO 85.931 1 +ATOM 3732 C CG . PRO 229 229 ? B 6.44945 18.30834 4.61837 1 2 B PRO 85.931 1 +ATOM 3733 C CD . PRO 229 229 ? B 5.32026 17.53450 5.23923 1 2 B PRO 85.931 1 +ATOM 3734 N N . TRP 230 230 ? B 8.06546 14.92352 2.57273 1 2 B TRP 91.937 1 +ATOM 3735 C CA . TRP 230 230 ? B 9.34150 14.24649 2.69007 1 2 B TRP 91.937 1 +ATOM 3736 C C . TRP 230 230 ? B 10.41801 15.26834 3.03788 1 2 B TRP 91.937 1 +ATOM 3737 O O . TRP 230 230 ? B 10.51470 16.32077 2.40806 1 2 B TRP 91.937 1 +ATOM 3738 C CB . TRP 230 230 ? B 9.69855 13.52722 1.39398 1 2 B TRP 91.937 1 +ATOM 3739 C CG . TRP 230 230 ? B 8.83740 12.32849 1.14273 1 2 B TRP 91.937 1 +ATOM 3740 C CD1 . TRP 230 230 ? B 7.76147 11.90796 1.86735 1 2 B TRP 91.937 1 +ATOM 3741 C CD2 . TRP 230 230 ? B 8.98454 11.38329 0.07798 1 2 B TRP 91.937 1 +ATOM 3742 N NE1 . TRP 230 230 ? B 7.22482 10.76878 1.33188 1 2 B TRP 91.937 1 +ATOM 3743 C CE2 . TRP 230 230 ? B 7.95363 10.42348 0.23254 1 2 B TRP 91.937 1 +ATOM 3744 C CE3 . TRP 230 230 ? B 9.87369 11.24990 -0.98377 1 2 B TRP 91.937 1 +ATOM 3745 C CZ2 . TRP 230 230 ? B 7.80205 9.35937 -0.63745 1 2 B TRP 91.937 1 +ATOM 3746 C CZ3 . TRP 230 230 ? B 9.72576 10.18754 -1.84653 1 2 B TRP 91.937 1 +ATOM 3747 C CH2 . TRP 230 230 ? B 8.70366 9.25243 -1.67875 1 2 B TRP 91.937 1 +ATOM 3748 N N . THR 231 231 ? B 11.21967 14.94387 4.03158 1 2 B THR 90.382 1 +ATOM 3749 C CA . THR 231 231 ? B 12.21932 15.87864 4.52360 1 2 B THR 90.382 1 +ATOM 3750 C C . THR 231 231 ? B 13.59389 15.23843 4.49186 1 2 B THR 90.382 1 +ATOM 3751 O O . THR 231 231 ? B 13.73538 14.02256 4.61658 1 2 B THR 90.382 1 +ATOM 3752 C CB . THR 231 231 ? B 11.89952 16.34449 5.94870 1 2 B THR 90.382 1 +ATOM 3753 O OG1 . THR 231 231 ? B 11.76350 15.20052 6.80878 1 2 B THR 90.382 1 +ATOM 3754 C CG2 . THR 231 231 ? B 10.59804 17.13007 5.96940 1 2 B THR 90.382 1 +ATOM 3755 N N . PHE 232 232 ? B 14.59603 16.07680 4.32781 1 2 B PHE 95.796 1 +ATOM 3756 C CA . PHE 232 232 ? B 15.98601 15.65983 4.29624 1 2 B PHE 95.796 1 +ATOM 3757 C C . PHE 232 232 ? B 16.72655 16.18614 5.51550 1 2 B PHE 95.796 1 +ATOM 3758 O O . PHE 232 232 ? B 16.34600 17.19324 6.11648 1 2 B PHE 95.796 1 +ATOM 3759 C CB . PHE 232 232 ? B 16.68998 16.16970 3.03164 1 2 B PHE 95.796 1 +ATOM 3760 C CG . PHE 232 232 ? B 16.20063 15.53283 1.76082 1 2 B PHE 95.796 1 +ATOM 3761 C CD1 . PHE 232 232 ? B 15.05662 16.00099 1.12960 1 2 B PHE 95.796 1 +ATOM 3762 C CD2 . PHE 232 232 ? B 16.89524 14.48002 1.18614 1 2 B PHE 95.796 1 +ATOM 3763 C CE1 . PHE 232 232 ? B 14.61033 15.43219 -0.04403 1 2 B PHE 95.796 1 +ATOM 3764 C CE2 . PHE 232 232 ? B 16.45595 13.90336 0.01053 1 2 B PHE 95.796 1 +ATOM 3765 C CZ . PHE 232 232 ? B 15.31157 14.38035 -0.60453 1 2 B PHE 95.796 1 +ATOM 3766 N N . GLY 233 233 ? B 17.79387 15.49477 5.85643 1 2 B GLY 95.109 1 +ATOM 3767 C CA . GLY 233 233 ? B 18.69481 16.01891 6.85686 1 2 B GLY 95.109 1 +ATOM 3768 C C . GLY 233 233 ? B 19.56003 17.11936 6.27820 1 2 B GLY 95.109 1 +ATOM 3769 O O . GLY 233 233 ? B 19.60481 17.33036 5.06193 1 2 B GLY 95.109 1 +ATOM 3770 N N . GLN 234 234 ? B 20.26002 17.82686 7.14919 1 2 B GLN 92.226 1 +ATOM 3771 C CA . GLN 234 234 ? B 21.08401 18.93732 6.68536 1 2 B GLN 92.226 1 +ATOM 3772 C C . GLN 234 234 ? B 22.32708 18.47086 5.94354 1 2 B GLN 92.226 1 +ATOM 3773 O O . GLN 234 234 ? B 23.00394 19.27974 5.30407 1 2 B GLN 92.226 1 +ATOM 3774 C CB . GLN 234 234 ? B 21.48930 19.83171 7.86210 1 2 B GLN 92.226 1 +ATOM 3775 C CG . GLN 234 234 ? B 22.55109 19.25612 8.78278 1 2 B GLN 92.226 1 +ATOM 3776 C CD . GLN 234 234 ? B 21.99539 18.31551 9.82116 1 2 B GLN 92.226 1 +ATOM 3777 O OE1 . GLN 234 234 ? B 20.87235 17.84376 9.70759 1 2 B GLN 92.226 1 +ATOM 3778 N NE2 . GLN 234 234 ? B 22.78390 18.03978 10.85733 1 2 B GLN 92.226 1 +ATOM 3779 N N . GLY 235 235 ? B 22.64225 17.19357 6.02015 1 2 B GLY 95.101 1 +ATOM 3780 C CA . GLY 235 235 ? B 23.76978 16.65028 5.29437 1 2 B GLY 95.101 1 +ATOM 3781 C C . GLY 235 235 ? B 25.01834 16.53747 6.14146 1 2 B GLY 95.101 1 +ATOM 3782 O O . GLY 235 235 ? B 25.24430 17.32158 7.06568 1 2 B GLY 95.101 1 +ATOM 3783 N N . THR 236 236 ? B 25.83034 15.55301 5.80650 1 2 B THR 95.211 1 +ATOM 3784 C CA . THR 236 236 ? B 27.11434 15.33326 6.45983 1 2 B THR 95.211 1 +ATOM 3785 C C . THR 236 236 ? B 28.19388 15.30113 5.39156 1 2 B THR 95.211 1 +ATOM 3786 O O . THR 236 236 ? B 28.16022 14.46057 4.49145 1 2 B THR 95.211 1 +ATOM 3787 C CB . THR 236 236 ? B 27.12146 14.02893 7.25721 1 2 B THR 95.211 1 +ATOM 3788 O OG1 . THR 236 236 ? B 26.13873 14.09668 8.30892 1 2 B THR 95.211 1 +ATOM 3789 C CG2 . THR 236 236 ? B 28.49168 13.80347 7.87383 1 2 B THR 95.211 1 +ATOM 3790 N N . LYS 237 237 ? B 29.14069 16.21536 5.50405 1 2 B LYS 93.462 1 +ATOM 3791 C CA . LYS 237 237 ? B 30.22192 16.31353 4.53265 1 2 B LYS 93.462 1 +ATOM 3792 C C . LYS 237 237 ? B 31.41197 15.49942 5.00618 1 2 B LYS 93.462 1 +ATOM 3793 O O . LYS 237 237 ? B 31.92366 15.71728 6.10247 1 2 B LYS 93.462 1 +ATOM 3794 C CB . LYS 237 237 ? B 30.61846 17.77070 4.32156 1 2 B LYS 93.462 1 +ATOM 3795 C CG . LYS 237 237 ? B 31.67158 17.97219 3.25241 1 2 B LYS 93.462 1 +ATOM 3796 C CD . LYS 237 237 ? B 31.97044 19.44808 3.03945 1 2 B LYS 93.462 1 +ATOM 3797 C CE . LYS 237 237 ? B 33.00586 19.66192 1.95697 1 2 B LYS 93.462 1 +ATOM 3798 N NZ . LYS 237 237 ? B 33.32405 21.09955 1.75858 1 2 B LYS 93.462 1 +ATOM 3799 N N . VAL 238 238 ? B 31.83193 14.56171 4.17521 1 2 B VAL 92.994 1 +ATOM 3800 C CA . VAL 238 238 ? B 32.98113 13.72655 4.48395 1 2 B VAL 92.994 1 +ATOM 3801 C C . VAL 238 238 ? B 34.18108 14.26041 3.71530 1 2 B VAL 92.994 1 +ATOM 3802 O O . VAL 238 238 ? B 34.21322 14.21760 2.48503 1 2 B VAL 92.994 1 +ATOM 3803 C CB . VAL 238 238 ? B 32.71934 12.25198 4.13221 1 2 B VAL 92.994 1 +ATOM 3804 C CG1 . VAL 238 238 ? B 33.93690 11.40876 4.47069 1 2 B VAL 92.994 1 +ATOM 3805 C CG2 . VAL 238 238 ? B 31.49964 11.74679 4.88013 1 2 B VAL 92.994 1 +ATOM 3806 N N . GLU 239 239 ? B 35.15944 14.75989 4.46528 1 2 B GLU 83.084 1 +ATOM 3807 C CA . GLU 239 239 ? B 36.35310 15.36371 3.89497 1 2 B GLU 83.084 1 +ATOM 3808 C C . GLU 239 239 ? B 37.57606 14.50629 4.18605 1 2 B GLU 83.084 1 +ATOM 3809 O O . GLU 239 239 ? B 37.55477 13.61675 5.03461 1 2 B GLU 83.084 1 +ATOM 3810 C CB . GLU 239 239 ? B 36.55395 16.77757 4.44520 1 2 B GLU 83.084 1 +ATOM 3811 C CG . GLU 239 239 ? B 35.44718 17.74903 4.06945 1 2 B GLU 83.084 1 +ATOM 3812 C CD . GLU 239 239 ? B 35.65051 19.11921 4.67909 1 2 B GLU 83.084 1 +ATOM 3813 O OE1 . GLU 239 239 ? B 36.39439 19.23015 5.67279 1 2 B GLU 83.084 1 +ATOM 3814 O OE2 . GLU 239 239 ? B 35.05620 20.08334 4.16591 1 2 B GLU 83.084 1 +ATOM 3815 N N . ILE 240 240 ? B 38.61483 14.80073 3.44038 1 2 B ILE 77.773 1 +ATOM 3816 C CA . ILE 240 240 ? B 39.86066 14.07914 3.59727 1 2 B ILE 77.773 1 +ATOM 3817 C C . ILE 240 240 ? B 40.63802 14.66537 4.76801 1 2 B ILE 77.773 1 +ATOM 3818 O O . ILE 240 240 ? B 40.77593 15.88249 4.90250 1 2 B ILE 77.773 1 +ATOM 3819 C CB . ILE 240 240 ? B 40.70288 14.13297 2.30767 1 2 B ILE 77.773 1 +ATOM 3820 C CG1 . ILE 240 240 ? B 39.92105 13.53665 1.13981 1 2 B ILE 77.773 1 +ATOM 3821 C CG2 . ILE 240 240 ? B 42.01455 13.39631 2.50756 1 2 B ILE 77.773 1 +ATOM 3822 C CD1 . ILE 240 240 ? B 40.63528 13.66106 -0.20284 1 2 B ILE 77.773 1 +ATOM 3823 N N . LYS 241 241 ? B 41.15304 13.78325 5.57658 1 2 B LYS 78.664 1 +ATOM 3824 C CA . LYS 241 241 ? B 41.93394 14.21953 6.72864 1 2 B LYS 78.664 1 +ATOM 3825 C C . LYS 241 241 ? B 43.30776 14.69181 6.30528 1 2 B LYS 78.664 1 +ATOM 3826 O O . LYS 241 241 ? B 43.98529 14.01907 5.52126 1 2 B LYS 78.664 1 +ATOM 3827 C CB . LYS 241 241 ? B 42.04840 13.08263 7.74150 1 2 B LYS 78.664 1 +ATOM 3828 C CG . LYS 241 241 ? B 42.77177 13.45511 9.01990 1 2 B LYS 78.664 1 +ATOM 3829 C CD . LYS 241 241 ? B 42.83280 12.26780 9.97132 1 2 B LYS 78.664 1 +ATOM 3830 C CE . LYS 241 241 ? B 43.56351 12.62712 11.25856 1 2 B LYS 78.664 1 +ATOM 3831 N NZ . LYS 241 241 ? B 43.62977 11.45715 12.17608 1 2 B LYS 78.664 1 +# +# +loop_ +_atom_type.symbol +C +N +O +S +# +# +loop_ +_ma_qa_metric.id +_ma_qa_metric.name +_ma_qa_metric.description +_ma_qa_metric.type +_ma_qa_metric.mode +_ma_qa_metric.type_other_details +_ma_qa_metric.software_group_id +1 pLDDT 'Predicted lddt' pLDDT local . . +# +# +loop_ +_ma_qa_metric_local.ordinal_id +_ma_qa_metric_local.model_id +_ma_qa_metric_local.label_asym_id +_ma_qa_metric_local.label_seq_id +_ma_qa_metric_local.label_comp_id +_ma_qa_metric_local.metric_id +_ma_qa_metric_local.metric_value +1 1 A 1 PHE 1 52.117 +2 1 A 2 PRO 1 61.747 +3 1 A 3 ILE 1 68.344 +4 1 A 4 PRO 1 71.421 +5 1 A 5 LEU 1 74.122 +6 1 A 6 GLY 1 73.903 +7 1 A 7 VAL 1 71.625 +8 1 A 8 VAL 1 68.052 +9 1 A 9 HIS 1 67.245 +10 1 A 10 ASN 1 65.666 +11 1 A 11 ASN 1 62.118 +12 1 A 12 THR 1 67.371 +13 1 A 13 LEU 1 67.862 +14 1 A 14 GLN 1 70.095 +15 1 A 15 VAL 1 67.289 +16 1 A 16 SER 1 64.819 +17 1 A 17 ASP 1 64.413 +18 1 A 18 ILE 1 60.106 +19 1 A 19 ASP 1 67.621 +20 1 A 20 LYS 1 65.698 +21 1 A 21 LEU 1 62.846 +22 1 A 22 VAL 1 62.531 +23 1 A 23 CYS 1 67.520 +24 1 A 24 ARG 1 68.703 +25 1 A 25 ASP 1 67.582 +26 1 A 26 LYS 1 71.105 +27 1 A 27 LEU 1 72.105 +28 1 A 28 SER 1 73.405 +29 1 A 29 SER 1 74.620 +30 1 A 30 THR 1 76.759 +31 1 A 31 SER 1 74.607 +32 1 A 32 GLN 1 76.357 +33 1 A 33 LEU 1 81.685 +34 1 A 34 LYS 1 79.986 +35 1 A 35 SER 1 85.865 +36 1 A 36 VAL 1 82.267 +37 1 A 37 GLY 1 88.341 +38 1 A 38 LEU 1 84.602 +39 1 A 39 ASN 1 86.990 +40 1 A 40 LEU 1 87.914 +41 1 A 41 GLU 1 80.071 +42 1 A 42 GLY 1 73.092 +43 1 A 43 ASN 1 74.736 +44 1 A 44 GLY 1 76.404 +45 1 A 45 VAL 1 76.623 +46 1 A 46 ALA 1 78.365 +47 1 A 47 THR 1 81.411 +48 1 A 48 ASP 1 85.075 +49 1 A 49 VAL 1 90.041 +50 1 A 50 PRO 1 86.456 +51 1 A 51 THR 1 85.494 +52 1 A 52 ALA 1 88.752 +53 1 A 53 THR 1 88.213 +54 1 A 54 LYS 1 86.660 +55 1 A 55 ARG 1 90.041 +56 1 A 56 TRP 1 92.255 +57 1 A 57 GLY 1 88.916 +58 1 A 58 PHE 1 86.941 +59 1 A 59 ARG 1 85.297 +60 1 A 60 ALA 1 85.388 +61 1 A 61 GLY 1 86.366 +62 1 A 62 VAL 1 82.089 +63 1 A 63 PRO 1 84.637 +64 1 A 64 PRO 1 87.448 +65 1 A 65 LYS 1 88.084 +66 1 A 66 VAL 1 89.685 +67 1 A 67 VAL 1 86.156 +68 1 A 68 ASN 1 84.419 +69 1 A 69 TYR 1 87.464 +70 1 A 70 GLU 1 78.889 +71 1 A 71 ALA 1 76.619 +72 1 A 72 GLY 1 80.449 +73 1 A 73 GLU 1 79.047 +74 1 A 74 TRP 1 77.082 +75 1 A 75 ALA 1 85.755 +76 1 A 76 GLU 1 83.496 +77 1 A 77 ASN 1 90.323 +78 1 A 78 CYS 1 92.912 +79 1 A 79 TYR 1 95.576 +80 1 A 80 ASN 1 95.738 +81 1 A 81 LEU 1 93.964 +82 1 A 82 ASP 1 93.251 +83 1 A 83 ILE 1 91.497 +84 1 A 84 LYS 1 90.773 +85 1 A 85 LYS 1 87.883 +86 1 A 86 ALA 1 83.043 +87 1 A 87 ASP 1 86.805 +88 1 A 88 GLY 1 89.020 +89 1 A 89 SER 1 88.635 +90 1 A 90 GLU 1 89.909 +91 1 A 91 CYS 1 90.071 +92 1 A 92 LEU 1 92.795 +93 1 A 93 PRO 1 92.023 +94 1 A 94 GLU 1 92.536 +95 1 A 95 ALA 1 89.833 +96 1 A 96 PRO 1 88.927 +97 1 A 97 GLU 1 87.367 +98 1 A 98 GLY 1 85.447 +99 1 A 99 VAL 1 90.137 +100 1 A 100 ARG 1 85.542 +101 1 A 101 GLY 1 90.514 +102 1 A 102 PHE 1 87.816 +103 1 A 103 PRO 1 78.873 +104 1 A 104 ARG 1 77.502 +105 1 A 105 CYS 1 86.954 +106 1 A 106 ARG 1 82.123 +107 1 A 107 TYR 1 88.274 +108 1 A 108 VAL 1 91.440 +109 1 A 109 HIS 1 94.715 +110 1 A 110 LYS 1 93.603 +111 1 A 111 VAL 1 93.232 +112 1 A 112 SER 1 92.075 +113 1 A 113 GLY 1 91.517 +114 1 A 114 THR 1 88.429 +115 1 A 115 GLY 1 86.853 +116 1 A 116 PRO 1 82.926 +117 1 A 117 CYS 1 82.504 +118 1 A 118 PRO 1 77.753 +119 1 A 119 GLU 1 79.393 +120 1 A 120 GLY 1 87.128 +121 1 A 121 PHE 1 90.620 +122 1 A 122 ALA 1 91.318 +123 1 A 123 PHE 1 91.913 +124 1 A 124 HIS 1 92.664 +125 1 A 125 LYS 1 88.912 +126 1 A 126 GLU 1 85.847 +127 1 A 127 GLY 1 87.826 +128 1 A 128 ALA 1 89.192 +129 1 A 129 PHE 1 92.750 +130 1 A 130 PHE 1 96.021 +131 1 A 131 LEU 1 94.013 +132 1 A 132 TYR 1 94.634 +133 1 A 133 ASP 1 86.334 +134 1 A 134 ARG 1 85.185 +135 1 A 135 LEU 1 92.386 +136 1 A 136 ALA 1 93.506 +137 1 A 137 SER 1 93.847 +138 1 A 138 THR 1 92.702 +139 1 A 139 ILE 1 94.196 +140 1 A 140 ILE 1 94.843 +141 1 A 141 TYR 1 95.262 +142 1 A 142 ARG 1 93.447 +143 1 A 143 SER 1 93.285 +144 1 A 144 THR 1 94.226 +145 1 A 145 THR 1 92.834 +146 1 A 146 PHE 1 95.983 +147 1 A 147 SER 1 92.025 +148 1 A 148 GLU 1 93.540 +149 1 A 149 GLY 1 90.835 +150 1 A 150 VAL 1 87.413 +151 1 A 151 VAL 1 89.474 +152 1 A 152 ALA 1 82.723 +153 1 A 153 PHE 1 82.809 +154 1 A 154 LEU 1 79.020 +155 1 A 155 ILE 1 77.081 +156 1 A 156 LEU 1 75.223 +157 1 A 157 PRO 1 70.178 +158 1 A 158 LYS 1 67.268 +159 1 A 159 THR 1 64.767 +160 1 A 160 LYS 1 59.667 +161 1 A 161 LYS 1 54.956 +162 1 A 162 ASP 1 53.395 +163 1 A 163 PHE 1 51.666 +164 1 A 164 PHE 1 47.947 +165 1 A 165 GLN 1 48.529 +166 1 A 166 SER 1 48.677 +167 1 A 167 PRO 1 44.875 +168 1 A 168 PRO 1 46.950 +169 1 A 169 LEU 1 48.894 +170 1 A 170 HIS 1 48.294 +171 1 A 171 GLU 1 46.388 +172 1 A 172 PRO 1 42.883 +173 1 A 173 ALA 1 43.303 +174 1 A 174 ASN 1 43.106 +175 1 A 175 MET 1 40.575 +176 1 A 176 THR 1 40.567 +177 1 A 177 THR 1 41.787 +178 1 A 178 ASP 1 45.732 +179 1 A 179 PRO 1 46.815 +180 1 A 180 SER 1 48.835 +181 1 A 181 SER 1 43.294 +182 1 A 182 TYR 1 43.313 +183 1 A 183 TYR 1 44.322 +184 1 A 184 HIS 1 52.095 +185 1 A 185 THR 1 73.781 +186 1 A 186 VAL 1 82.919 +187 1 A 187 THR 1 88.692 +188 1 A 188 LEU 1 91.697 +189 1 A 189 ASN 1 93.106 +190 1 A 190 TYR 1 93.557 +191 1 A 191 VAL 1 91.211 +192 1 A 192 ALA 1 89.328 +193 1 A 193 ASP 1 85.690 +194 1 A 194 ASN 1 82.773 +195 1 A 195 PHE 1 84.259 +196 1 A 196 GLY 1 76.072 +197 1 A 197 THR 1 78.038 +198 1 A 198 ASN 1 75.316 +199 1 A 199 MET 1 78.852 +200 1 A 200 THR 1 80.896 +201 1 A 201 ASN 1 82.489 +202 1 A 202 PHE 1 87.651 +203 1 A 203 LEU 1 89.298 +204 1 A 204 PHE 1 88.768 +205 1 A 205 GLN 1 89.778 +206 1 A 206 VAL 1 86.964 +207 1 A 207 ASP 1 85.167 +208 1 A 208 HIS 1 84.953 +209 1 A 209 LEU 1 84.332 +210 1 A 210 THR 1 85.738 +211 1 A 211 TYR 1 88.594 +212 1 A 212 VAL 1 86.548 +213 1 A 213 GLN 1 84.141 +214 1 A 214 LEU 1 85.835 +215 1 A 215 GLU 1 79.714 +216 1 A 216 PRO 1 77.134 +217 1 A 217 ARG 1 77.259 +218 1 A 218 PHE 1 84.744 +219 1 A 219 THR 1 81.350 +220 1 A 220 PRO 1 85.123 +221 1 A 221 GLN 1 79.355 +222 1 A 222 PHE 1 82.590 +223 1 A 223 LEU 1 88.300 +224 1 A 224 VAL 1 84.568 +225 1 A 225 GLN 1 78.378 +226 1 A 226 LEU 1 82.903 +227 1 A 227 ASN 1 85.033 +228 1 A 228 GLU 1 80.467 +229 1 A 229 THR 1 77.760 +230 1 A 230 ILE 1 81.204 +231 1 A 231 TYR 1 81.936 +232 1 A 232 THR 1 77.496 +233 1 A 233 ASN 1 71.842 +234 1 A 234 GLY 1 75.317 +235 1 A 235 ARG 1 72.331 +236 1 A 236 ARG 1 76.357 +237 1 A 237 SER 1 76.687 +238 1 A 238 ASN 1 73.265 +239 1 A 239 THR 1 70.394 +240 1 A 240 THR 1 75.057 +241 1 A 241 GLY 1 78.145 +242 1 A 242 THR 1 78.586 +243 1 A 243 LEU 1 80.419 +244 1 A 244 ILE 1 81.790 +245 1 A 245 TRP 1 79.615 +246 1 A 246 LYS 1 77.820 +247 1 A 247 VAL 1 78.162 +248 1 A 248 ASN 1 75.264 +249 1 A 249 PRO 1 74.796 +250 1 A 250 THR 1 74.063 +251 1 A 251 VAL 1 70.964 +252 1 A 252 ASP 1 65.646 +253 1 A 253 THR 1 64.880 +254 1 A 254 GLY 1 59.749 +255 1 A 255 VAL 1 49.190 +256 1 A 256 GLY 1 44.478 +257 1 A 257 GLU 1 38.233 +258 1 B 1 VAL 1 85.999 +259 1 B 2 GLN 1 91.894 +260 1 B 3 LEU 1 96.174 +261 1 B 4 VAL 1 96.604 +262 1 B 5 GLN 1 96.920 +263 1 B 6 SER 1 94.903 +264 1 B 7 GLY 1 94.851 +265 1 B 8 ALA 1 93.430 +266 1 B 9 GLU 1 91.833 +267 1 B 10 VAL 1 90.675 +268 1 B 11 LYS 1 90.006 +269 1 B 12 LYS 1 84.203 +270 1 B 13 PRO 1 82.735 +271 1 B 14 GLY 1 84.302 +272 1 B 15 ALA 1 87.967 +273 1 B 16 SER 1 91.266 +274 1 B 17 VAL 1 93.997 +275 1 B 18 LYS 1 95.767 +276 1 B 19 VAL 1 96.836 +277 1 B 20 SER 1 96.719 +278 1 B 21 CYS 1 96.424 +279 1 B 22 LYS 1 96.289 +280 1 B 23 ALA 1 93.678 +281 1 B 24 SER 1 94.371 +282 1 B 25 GLY 1 92.173 +283 1 B 26 TYR 1 88.733 +284 1 B 27 THR 1 83.078 +285 1 B 28 PHE 1 90.567 +286 1 B 29 THR 1 82.933 +287 1 B 30 SER 1 78.342 +288 1 B 31 TYR 1 87.229 +289 1 B 32 ALA 1 86.262 +290 1 B 33 MET 1 93.786 +291 1 B 34 HIS 1 95.391 +292 1 B 35 TRP 1 97.481 +293 1 B 36 VAL 1 96.969 +294 1 B 37 ARG 1 94.756 +295 1 B 38 GLN 1 94.707 +296 1 B 39 ALA 1 88.975 +297 1 B 40 PRO 1 85.200 +298 1 B 41 GLY 1 86.020 +299 1 B 42 GLN 1 86.788 +300 1 B 43 ARG 1 87.199 +301 1 B 44 LEU 1 95.269 +302 1 B 45 GLU 1 90.917 +303 1 B 46 TRP 1 93.956 +304 1 B 47 MET 1 94.099 +305 1 B 48 GLY 1 93.630 +306 1 B 49 TRP 1 92.456 +307 1 B 50 ILE 1 93.423 +308 1 B 51 LYS 1 81.842 +309 1 B 52 GLY 1 78.791 +310 1 B 53 ASN 1 74.069 +311 1 B 54 GLY 1 84.212 +312 1 B 55 ASN 1 82.212 +313 1 B 56 THR 1 90.881 +314 1 B 57 ARG 1 86.428 +315 1 B 58 TYR 1 90.500 +316 1 B 59 ASN 1 88.875 +317 1 B 60 GLN 1 80.315 +318 1 B 61 LYS 1 82.046 +319 1 B 62 PHE 1 87.297 +320 1 B 63 LYS 1 80.632 +321 1 B 64 ASP 1 78.984 +322 1 B 65 LYS 1 81.138 +323 1 B 66 ALA 1 89.364 +324 1 B 67 THR 1 93.577 +325 1 B 68 ILE 1 95.829 +326 1 B 69 THR 1 95.131 +327 1 B 70 ALA 1 92.711 +328 1 B 71 ASP 1 93.196 +329 1 B 72 THR 1 87.556 +330 1 B 73 SER 1 90.808 +331 1 B 74 SER 1 92.613 +332 1 B 75 ASN 1 93.713 +333 1 B 76 THR 1 95.681 +334 1 B 77 ALA 1 96.044 +335 1 B 78 TYR 1 96.927 +336 1 B 79 MET 1 95.775 +337 1 B 80 GLN 1 95.443 +338 1 B 81 LEU 1 93.638 +339 1 B 82 SER 1 87.133 +340 1 B 83 SER 1 83.599 +341 1 B 84 LEU 1 89.065 +342 1 B 85 THR 1 83.113 +343 1 B 86 SER 1 82.015 +344 1 B 87 GLU 1 82.962 +345 1 B 88 ASP 1 89.825 +346 1 B 89 SER 1 90.970 +347 1 B 90 ALA 1 94.147 +348 1 B 91 VAL 1 96.399 +349 1 B 92 TYR 1 97.486 +350 1 B 93 TYR 1 97.755 +351 1 B 94 CYS 1 96.317 +352 1 B 95 ALA 1 96.218 +353 1 B 96 ARG 1 94.059 +354 1 B 97 VAL 1 86.315 +355 1 B 98 SER 1 76.580 +356 1 B 99 GLY 1 69.047 +357 1 B 100 ASP 1 64.159 +358 1 B 101 TYR 1 63.301 +359 1 B 102 PHE 1 68.846 +360 1 B 103 TYR 1 75.335 +361 1 B 104 ALA 1 89.483 +362 1 B 105 MET 1 94.080 +363 1 B 106 ASP 1 90.220 +364 1 B 107 TYR 1 94.879 +365 1 B 108 TRP 1 97.418 +366 1 B 109 GLY 1 97.487 +367 1 B 110 GLN 1 95.932 +368 1 B 111 GLY 1 96.796 +369 1 B 112 THR 1 96.641 +370 1 B 113 SER 1 94.882 +371 1 B 114 VAL 1 95.090 +372 1 B 115 THR 1 91.249 +373 1 B 116 VAL 1 87.468 +374 1 B 117 SER 1 74.993 +375 1 B 118 SER 1 62.016 +376 1 B 119 GLY 1 59.799 +377 1 B 120 GLY 1 51.289 +378 1 B 121 GLY 1 48.734 +379 1 B 122 SER 1 45.451 +380 1 B 123 GLY 1 46.499 +381 1 B 124 GLY 1 45.061 +382 1 B 125 GLY 1 42.098 +383 1 B 126 SER 1 40.867 +384 1 B 127 GLY 1 43.695 +385 1 B 128 GLY 1 44.162 +386 1 B 129 GLY 1 46.072 +387 1 B 130 SER 1 45.232 +388 1 B 131 GLY 1 47.005 +389 1 B 132 GLY 1 49.901 +390 1 B 133 GLY 1 55.523 +391 1 B 134 SER 1 58.463 +392 1 B 135 ASP 1 72.895 +393 1 B 136 ILE 1 87.772 +394 1 B 137 GLN 1 87.802 +395 1 B 138 MET 1 93.625 +396 1 B 139 THR 1 93.919 +397 1 B 140 GLN 1 94.873 +398 1 B 141 SER 1 92.563 +399 1 B 142 PRO 1 92.678 +400 1 B 143 SER 1 90.586 +401 1 B 144 THR 1 90.959 +402 1 B 145 LEU 1 90.767 +403 1 B 146 SER 1 90.555 +404 1 B 147 ALA 1 90.875 +405 1 B 148 SER 1 92.354 +406 1 B 149 VAL 1 92.491 +407 1 B 150 GLY 1 93.545 +408 1 B 151 ASP 1 91.643 +409 1 B 152 ARG 1 93.286 +410 1 B 153 VAL 1 90.982 +411 1 B 154 THR 1 94.320 +412 1 B 155 ILE 1 96.283 +413 1 B 156 THR 1 95.184 +414 1 B 157 CYS 1 96.462 +415 1 B 158 ARG 1 94.651 +416 1 B 159 ALA 1 93.140 +417 1 B 160 SER 1 88.534 +418 1 B 161 GLN 1 84.837 +419 1 B 162 SER 1 86.418 +420 1 B 163 ILE 1 88.241 +421 1 B 164 SER 1 80.800 +422 1 B 165 SER 1 82.905 +423 1 B 166 TRP 1 87.158 +424 1 B 167 LEU 1 94.197 +425 1 B 168 ALA 1 94.864 +426 1 B 169 TRP 1 97.525 +427 1 B 170 TYR 1 97.106 +428 1 B 171 GLN 1 96.776 +429 1 B 172 GLN 1 95.777 +430 1 B 173 LYS 1 93.594 +431 1 B 174 PRO 1 90.360 +432 1 B 175 GLY 1 92.045 +433 1 B 176 LYS 1 93.596 +434 1 B 177 ALA 1 95.430 +435 1 B 178 PRO 1 95.550 +436 1 B 179 LYS 1 95.291 +437 1 B 180 LEU 1 95.804 +438 1 B 181 LEU 1 96.429 +439 1 B 182 ILE 1 95.544 +440 1 B 183 TYR 1 90.233 +441 1 B 184 ALA 1 83.977 +442 1 B 185 ALA 1 90.319 +443 1 B 186 SER 1 88.737 +444 1 B 187 SER 1 84.087 +445 1 B 188 LEU 1 90.123 +446 1 B 189 GLU 1 90.806 +447 1 B 190 SER 1 84.385 +448 1 B 191 GLY 1 92.688 +449 1 B 192 VAL 1 94.319 +450 1 B 193 PRO 1 94.113 +451 1 B 194 SER 1 92.247 +452 1 B 195 ARG 1 95.042 +453 1 B 196 PHE 1 96.550 +454 1 B 197 SER 1 93.579 +455 1 B 198 GLY 1 94.505 +456 1 B 199 SER 1 92.467 +457 1 B 200 GLY 1 92.656 +458 1 B 201 SER 1 82.864 +459 1 B 202 GLY 1 89.909 +460 1 B 203 THR 1 92.231 +461 1 B 204 GLU 1 93.153 +462 1 B 205 PHE 1 96.407 +463 1 B 206 THR 1 95.404 +464 1 B 207 LEU 1 96.841 +465 1 B 208 THR 1 95.754 +466 1 B 209 ILE 1 95.454 +467 1 B 210 SER 1 92.549 +468 1 B 211 SER 1 93.418 +469 1 B 212 LEU 1 92.261 +470 1 B 213 GLN 1 93.371 +471 1 B 214 PRO 1 91.886 +472 1 B 215 ASP 1 90.895 +473 1 B 216 ASP 1 94.177 +474 1 B 217 PHE 1 94.098 +475 1 B 218 ALA 1 94.847 +476 1 B 219 THR 1 95.052 +477 1 B 220 TYR 1 97.131 +478 1 B 221 TYR 1 96.701 +479 1 B 222 CYS 1 96.555 +480 1 B 223 GLN 1 95.312 +481 1 B 224 GLN 1 93.467 +482 1 B 225 TYR 1 90.698 +483 1 B 226 ASN 1 85.200 +484 1 B 227 ASN 1 81.261 +485 1 B 228 TYR 1 81.675 +486 1 B 229 PRO 1 85.931 +487 1 B 230 TRP 1 91.937 +488 1 B 231 THR 1 90.382 +489 1 B 232 PHE 1 95.796 +490 1 B 233 GLY 1 95.109 +491 1 B 234 GLN 1 92.226 +492 1 B 235 GLY 1 95.101 +493 1 B 236 THR 1 95.211 +494 1 B 237 LYS 1 93.462 +495 1 B 238 VAL 1 92.994 +496 1 B 239 GLU 1 83.084 +497 1 B 240 ILE 1 77.773 +498 1 B 241 LYS 1 78.664 +# diff --git a/examples/BDBV_scFv_peleke/predicted_structure_10_10.pml b/examples/BDBV_scFv_peleke/predicted_structure_10_10.pml new file mode 100644 index 0000000..bb63fa5 --- /dev/null +++ b/examples/BDBV_scFv_peleke/predicted_structure_10_10.pml @@ -0,0 +1,8 @@ +# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +# A B 10 10 asym 0.447187 0.611687 0.571735 0.000 0.596498 0.0183 0.0073 0.2652 230 498 408 5.63 7.93 7.28 178 230 15 25 predicted_structure +alias color_A_B, color gray80, all; color magenta, chain A and resi 35-41+44-60+65-96+99-118+121-153+185-239+241-254; color marine, chain B and resi 1-118+130-241 + +# B A 10 10 asym 0.404228 0.595242 0.562784 0.000 0.523481 0.0183 0.0073 0.2985 201 498 422 5.28 7.93 7.39 220 202 26 18 predicted_structure +# A B 10 10 max 0.447187 0.611687 0.571735 0.000 0.596498 0.0183 0.0073 0.2818 230 498 408 5.63 7.93 7.28 202 230 18 26 predicted_structure +alias color_B_A, color gray80, all; color marine, chain B and resi 1-116+136-239; color magenta, chain A and resi 36-152+168-175+181-257 + diff --git a/examples/BDBV_scFv_peleke/predicted_structure_10_10.txt b/examples/BDBV_scFv_peleke/predicted_structure_10_10.txt new file mode 100644 index 0000000..2087372 --- /dev/null +++ b/examples/BDBV_scFv_peleke/predicted_structure_10_10.txt @@ -0,0 +1,6 @@ + +Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +A B 10 10 asym 0.447187 0.611687 0.571735 0.000 0.596498 0.0183 0.0073 0.2652 230 498 408 5.63 7.93 7.28 178 230 15 25 predicted_structure +B A 10 10 asym 0.404228 0.595242 0.562784 0.000 0.523481 0.0183 0.0073 0.2985 201 498 422 5.28 7.93 7.39 220 202 26 18 predicted_structure +A B 10 10 max 0.447187 0.611687 0.571735 0.000 0.596498 0.0183 0.0073 0.2818 230 498 408 5.63 7.93 7.28 202 230 18 26 predicted_structure + diff --git a/examples/BDBV_scFv_peleke/predicted_structure_10_10_byres.txt b/examples/BDBV_scFv_peleke/predicted_structure_10_10_byres.txt new file mode 100644 index 0000000..9117f0c --- /dev/null +++ b/examples/BDBV_scFv_peleke/predicted_structure_10_10_byres.txt @@ -0,0 +1,499 @@ +i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE +1 A B 1 PHE 0.00 498 408 0 7.929 7.283 1.000 0.0683 0.0000 0.0000 0.0000 +2 A B 2 PRO 0.00 498 408 0 7.929 7.283 1.000 0.0774 0.0000 0.0000 0.0000 +3 A B 3 ILE 0.00 498 408 0 7.929 7.283 1.000 0.0943 0.0000 0.0000 0.0000 +4 A B 4 PRO 0.00 498 408 0 7.929 7.283 1.000 0.1034 0.0000 0.0000 0.0000 +5 A B 5 LEU 0.00 498 408 0 7.929 7.283 1.000 0.1167 0.0000 0.0000 0.0000 +6 A B 6 GLY 0.00 498 408 0 7.929 7.283 1.000 0.1135 0.0000 0.0000 0.0000 +7 A B 7 VAL 0.00 498 408 0 7.929 7.283 1.000 0.1188 0.0000 0.0000 0.0000 +8 A B 8 VAL 0.00 498 408 0 7.929 7.283 1.000 0.1124 0.0000 0.0000 0.0000 +9 A B 9 HIS 0.00 498 408 0 7.929 7.283 1.000 0.1004 0.0000 0.0000 0.0000 +10 A B 10 ASN 0.00 498 408 0 7.929 7.283 1.000 0.0887 0.0000 0.0000 0.0000 +11 A B 11 ASN 0.00 498 408 0 7.929 7.283 1.000 0.0893 0.0000 0.0000 0.0000 +12 A B 12 THR 0.00 498 408 0 7.929 7.283 1.000 0.0981 0.0000 0.0000 0.0000 +13 A B 13 LEU 0.00 498 408 0 7.929 7.283 1.000 0.1079 0.0000 0.0000 0.0000 +14 A B 14 GLN 0.00 498 408 0 7.929 7.283 1.000 0.1056 0.0000 0.0000 0.0000 +15 A B 15 VAL 0.00 498 408 0 7.929 7.283 1.000 0.0996 0.0000 0.0000 0.0000 +16 A B 16 SER 0.00 498 408 0 7.929 7.283 1.000 0.0860 0.0000 0.0000 0.0000 +17 A B 17 ASP 0.00 498 408 0 7.929 7.283 1.000 0.0786 0.0000 0.0000 0.0000 +18 A B 18 ILE 0.00 498 408 0 7.929 7.283 1.000 0.0766 0.0000 0.0000 0.0000 +19 A B 19 ASP 0.00 498 408 0 7.929 7.283 1.000 0.0720 0.0000 0.0000 0.0000 +20 A B 20 LYS 0.00 498 408 0 7.929 7.283 1.000 0.0724 0.0000 0.0000 0.0000 +21 A B 21 LEU 0.00 498 408 0 7.929 7.283 1.000 0.0721 0.0000 0.0000 0.0000 +22 A B 22 VAL 0.00 498 408 0 7.929 7.283 1.000 0.0685 0.0000 0.0000 0.0000 +23 A B 23 CYS 0.00 498 408 0 7.929 7.283 1.000 0.0671 0.0000 0.0000 0.0000 +24 A B 24 ARG 0.00 498 408 0 7.929 7.283 1.000 0.0680 0.0000 0.0000 0.0000 +25 A B 25 ASP 0.00 498 408 0 7.929 7.283 1.000 0.0704 0.0000 0.0000 0.0000 +26 A B 26 LYS 0.00 498 408 0 7.929 7.283 1.000 0.0720 0.0000 0.0000 0.0000 +27 A B 27 LEU 0.00 498 408 0 7.929 7.283 1.000 0.0824 0.0000 0.0000 0.0000 +28 A B 28 SER 0.00 498 408 0 7.929 7.283 1.000 0.0879 0.0000 0.0000 0.0000 +29 A B 29 SER 0.00 498 408 0 7.929 7.283 1.000 0.1025 0.0000 0.0000 0.0000 +30 A B 30 THR 0.00 498 408 0 7.929 7.283 1.000 0.1160 0.0000 0.0000 0.0000 +31 A B 31 SER 0.00 498 408 0 7.929 7.283 1.000 0.1305 0.0000 0.0000 0.0000 +32 A B 32 GLN 0.00 498 408 0 7.929 7.283 1.000 0.1646 0.0000 0.0000 0.0000 +33 A B 33 LEU 0.00 498 408 0 7.929 7.283 1.000 0.2049 0.0000 0.0000 0.0000 +34 A B 34 LYS 0.00 498 408 0 7.929 7.283 1.000 0.2445 0.0000 0.0000 0.0000 +35 A B 35 SER 0.00 498 408 56 7.929 7.283 2.476 0.3280 0.4242 0.3834 0.0673 +36 A B 36 VAL 0.00 498 408 92 7.929 7.283 3.475 0.3559 0.4380 0.3969 0.1312 +37 A B 37 GLY 0.00 498 408 116 7.929 7.283 3.975 0.3827 0.4541 0.4127 0.1742 +38 A B 38 LEU 0.00 498 408 140 7.929 7.283 4.400 0.4058 0.4666 0.4251 0.2142 +39 A B 39 ASN 0.00 498 408 117 7.929 7.283 3.994 0.3873 0.4615 0.4201 0.1804 +40 A B 40 LEU 0.00 498 408 95 7.929 7.283 3.543 0.3676 0.4492 0.4079 0.1411 +41 A B 41 GLU 0.00 498 408 2 7.929 7.283 1.000 0.2550 0.3937 0.3539 0.0102 +42 A B 42 GLY 0.00 498 408 0 7.929 7.283 1.000 0.2176 0.0000 0.0000 0.0000 +43 A B 43 ASN 0.00 498 408 0 7.929 7.283 1.000 0.2186 0.0000 0.0000 0.0000 +44 A B 44 GLY 0.00 498 408 1 7.929 7.283 1.000 0.2390 0.4018 0.3616 0.0106 +45 A B 45 VAL 0.00 498 408 25 7.929 7.283 1.000 0.2940 0.4217 0.3810 0.0115 +46 A B 46 ALA 0.00 498 408 45 7.929 7.283 2.053 0.3190 0.4268 0.3859 0.0478 +47 A B 47 THR 0.00 498 408 71 7.929 7.283 2.944 0.3441 0.4420 0.4008 0.0994 +48 A B 48 ASP 0.00 498 408 144 7.929 7.283 4.465 0.4107 0.4694 0.4280 0.2218 +49 A B 49 VAL 0.00 498 408 197 7.929 7.283 5.227 0.4606 0.4930 0.4516 0.3008 +50 A B 50 PRO 0.00 498 408 194 7.929 7.283 5.188 0.4598 0.4942 0.4527 0.2986 +51 A B 51 THR 0.00 498 408 189 7.929 7.283 5.123 0.4488 0.4853 0.4438 0.2857 +52 A B 52 ALA 0.00 498 408 209 7.929 7.283 5.378 0.4704 0.4966 0.4551 0.3157 +53 A B 53 THR 0.00 498 408 197 7.929 7.283 5.227 0.4619 0.4946 0.4531 0.3021 +54 A B 54 LYS 0.00 498 408 162 7.929 7.283 4.744 0.4273 0.4767 0.4352 0.2488 +55 A B 55 ARG 0.00 498 408 186 7.929 7.283 5.083 0.4492 0.4887 0.4473 0.2856 +56 A B 56 TRP 0.00 498 408 181 7.929 7.283 5.015 0.4422 0.4815 0.4401 0.2742 +57 A B 57 GLY 0.00 498 408 130 7.929 7.283 4.230 0.3926 0.4551 0.4137 0.1936 +58 A B 58 PHE 0.00 498 408 125 7.929 7.283 4.141 0.3903 0.4566 0.4153 0.1882 +59 A B 59 ARG 0.00 498 408 36 7.929 7.283 1.621 0.3094 0.4270 0.3861 0.0304 +60 A B 60 ALA 0.00 498 408 1 7.929 7.283 1.000 0.2469 0.3933 0.3536 0.0102 +61 A B 61 GLY 0.00 498 408 0 7.929 7.283 1.000 0.1723 0.0000 0.0000 0.0000 +62 A B 62 VAL 0.00 498 408 0 7.929 7.283 1.000 0.1666 0.0000 0.0000 0.0000 +63 A B 63 PRO 0.00 498 408 0 7.929 7.283 1.000 0.1688 0.0000 0.0000 0.0000 +64 A B 64 PRO 0.00 498 408 0 7.929 7.283 1.000 0.2074 0.0000 0.0000 0.0000 +65 A B 65 LYS 0.00 498 408 1 7.929 7.283 1.000 0.2694 0.3990 0.3590 0.0104 +66 A B 66 VAL 0.00 498 408 36 7.929 7.283 1.621 0.3127 0.4146 0.3741 0.0288 +67 A B 67 VAL 0.00 498 408 17 7.929 7.283 1.000 0.2943 0.4025 0.3624 0.0106 +68 A B 68 ASN 0.00 498 408 18 7.929 7.283 1.000 0.2970 0.4018 0.3617 0.0106 +69 A B 69 TYR 0.00 498 408 75 7.929 7.283 3.054 0.3466 0.4289 0.3880 0.1008 +70 A B 70 GLU 0.00 498 408 11 7.929 7.283 1.000 0.2870 0.3991 0.3591 0.0105 +71 A B 71 ALA 0.00 498 408 28 7.929 7.283 1.116 0.3021 0.4113 0.3709 0.0137 +72 A B 72 GLY 0.00 498 408 43 7.929 7.283 1.965 0.3107 0.4198 0.3791 0.0427 +73 A B 73 GLU 0.00 498 408 78 7.929 7.283 3.134 0.3493 0.4377 0.3966 0.1093 +74 A B 74 TRP 0.00 498 408 139 7.929 7.283 4.383 0.4038 0.4661 0.4247 0.2129 +75 A B 75 ALA 0.00 498 408 184 7.929 7.283 5.056 0.4489 0.4896 0.4481 0.2840 +76 A B 76 GLU 0.00 498 408 167 7.929 7.283 4.818 0.4293 0.4774 0.4360 0.2551 +77 A B 77 ASN 0.00 498 408 187 7.929 7.283 5.096 0.4484 0.4859 0.4444 0.2842 +78 A B 78 CYS 0.00 498 408 190 7.929 7.283 5.136 0.4507 0.4860 0.4445 0.2873 +79 A B 79 TYR 0.00 498 408 216 7.929 7.283 5.464 0.4855 0.5082 0.4667 0.3330 +80 A B 80 ASN 0.00 498 408 217 7.929 7.283 5.476 0.4908 0.5134 0.4719 0.3385 +81 A B 81 LEU 0.00 498 408 205 7.929 7.283 5.329 0.4708 0.4988 0.4573 0.3137 +82 A B 82 ASP 0.00 498 408 184 7.929 7.283 5.056 0.4455 0.4846 0.4431 0.2797 +83 A B 83 ILE 0.00 498 408 164 7.929 7.283 4.774 0.4318 0.4795 0.4380 0.2535 +84 A B 84 LYS 0.00 498 408 119 7.929 7.283 4.031 0.3876 0.4584 0.4170 0.1812 +85 A B 85 LYS 0.00 498 408 70 7.929 7.283 2.916 0.3409 0.4338 0.3928 0.0945 +86 A B 86 ALA 0.00 498 408 17 7.929 7.283 1.000 0.2850 0.4123 0.3718 0.0111 +87 A B 87 ASP 0.00 498 408 25 7.929 7.283 1.000 0.2886 0.4147 0.3741 0.0112 +88 A B 88 GLY 0.00 498 408 27 7.929 7.283 1.039 0.2985 0.4208 0.3800 0.0124 +89 A B 89 SER 0.00 498 408 26 7.929 7.283 1.000 0.2967 0.4154 0.3749 0.0112 +90 A B 90 GLU 0.00 498 408 70 7.929 7.283 2.916 0.3424 0.4343 0.3932 0.0946 +91 A B 91 CYS 0.00 498 408 46 7.929 7.283 2.095 0.3196 0.4295 0.3886 0.0503 +92 A B 92 LEU 0.00 498 408 147 7.929 7.283 4.514 0.4118 0.4666 0.4252 0.2233 +93 A B 93 PRO 0.00 498 408 153 7.929 7.283 4.608 0.4155 0.4678 0.4263 0.2310 +94 A B 94 GLU 0.00 498 408 88 7.929 7.283 3.382 0.3565 0.4387 0.3976 0.1253 +95 A B 95 ALA 0.00 498 408 91 7.929 7.283 3.452 0.3600 0.4396 0.3985 0.1304 +96 A B 96 PRO 0.00 498 408 72 7.929 7.283 2.972 0.3410 0.4317 0.3907 0.0970 +97 A B 97 GLU 0.00 498 408 0 7.929 7.283 1.000 0.2122 0.0000 0.0000 0.0000 +98 A B 98 GLY 0.00 498 408 0 7.929 7.283 1.000 0.2306 0.0000 0.0000 0.0000 +99 A B 99 VAL 0.00 498 408 72 7.929 7.283 2.972 0.3426 0.4283 0.3874 0.0957 +100 A B 100 ARG 0.00 498 408 70 7.929 7.283 2.916 0.3403 0.4319 0.3910 0.0938 +101 A B 101 GLY 0.00 498 408 105 7.929 7.283 3.757 0.3729 0.4443 0.4031 0.1534 +102 A B 102 PHE 0.00 498 408 141 7.929 7.283 4.416 0.4014 0.4584 0.4171 0.2100 +103 A B 103 PRO 0.00 498 408 20 7.929 7.283 1.000 0.2933 0.4102 0.3699 0.0110 +104 A B 104 ARG 0.00 498 408 87 7.929 7.283 3.359 0.3567 0.4421 0.4009 0.1255 +105 A B 105 CYS 0.00 498 408 161 7.929 7.283 4.729 0.4284 0.4798 0.4383 0.2500 +106 A B 106 ARG 0.00 498 408 190 7.929 7.283 5.136 0.4550 0.4922 0.4507 0.2926 +107 A B 107 TYR 0.00 498 408 213 7.929 7.283 5.427 0.4879 0.5131 0.4716 0.3345 +108 A B 108 VAL 0.00 498 408 217 7.929 7.283 5.476 0.4931 0.5158 0.4743 0.3407 +109 A B 109 HIS 0.00 498 408 220 7.929 7.283 5.511 0.5068 0.5283 0.4869 0.3556 +110 A B 110 LYS 0.00 498 408 220 7.929 7.283 5.511 0.5090 0.5306 0.4891 0.3572 +111 A B 111 VAL 0.00 498 408 214 7.929 7.283 5.439 0.4896 0.5138 0.4724 0.3364 +112 A B 112 SER 0.00 498 408 194 7.929 7.283 5.188 0.4591 0.4937 0.4522 0.2980 +113 A B 113 GLY 0.00 498 408 77 7.929 7.283 3.108 0.3460 0.4414 0.4004 0.1094 +114 A B 114 THR 0.00 498 408 102 7.929 7.283 3.694 0.3689 0.4499 0.4087 0.1524 +115 A B 115 GLY 0.00 498 408 52 7.929 7.283 2.332 0.3267 0.4401 0.3989 0.0641 +116 A B 116 PRO 0.00 498 408 49 7.929 7.283 2.217 0.3216 0.4324 0.3914 0.0566 +117 A B 117 CYS 0.00 498 408 18 7.929 7.283 1.000 0.2695 0.4073 0.3671 0.0108 +118 A B 118 PRO 0.00 498 408 2 7.929 7.283 1.000 0.2402 0.3927 0.3530 0.0102 +119 A B 119 GLU 0.00 498 408 0 7.929 7.283 1.000 0.1998 0.0000 0.0000 0.0000 +120 A B 120 GLY 0.00 498 408 0 7.929 7.283 1.000 0.2256 0.0000 0.0000 0.0000 +121 A B 121 PHE 0.00 498 408 98 7.929 7.283 3.609 0.3673 0.4447 0.4034 0.1433 +122 A B 122 ALA 0.00 498 408 139 7.929 7.283 4.383 0.4060 0.4643 0.4229 0.2114 +123 A B 123 PHE 0.00 498 408 154 7.929 7.283 4.623 0.4199 0.4717 0.4301 0.2350 +124 A B 124 HIS 0.00 498 408 185 7.929 7.283 5.069 0.4410 0.4788 0.4373 0.2759 +125 A B 125 LYS 0.00 498 408 133 7.929 7.283 4.282 0.3979 0.4594 0.4180 0.2003 +126 A B 126 GLU 0.00 498 408 67 7.929 7.283 2.828 0.3407 0.4332 0.3922 0.0892 +127 A B 127 GLY 0.00 498 408 79 7.929 7.283 3.160 0.3459 0.4289 0.3881 0.1071 +128 A B 128 ALA 0.00 498 408 109 7.929 7.283 3.838 0.3786 0.4509 0.4096 0.1626 +129 A B 129 PHE 0.00 498 408 159 7.929 7.283 4.699 0.4231 0.4733 0.4317 0.2421 +130 A B 130 PHE 0.00 498 408 188 7.929 7.283 5.109 0.4540 0.4920 0.4504 0.2900 +131 A B 131 LEU 0.00 498 408 190 7.929 7.283 5.136 0.4532 0.4894 0.4478 0.2898 +132 A B 132 TYR 0.00 498 408 185 7.929 7.283 5.069 0.4443 0.4819 0.4404 0.2783 +133 A B 133 ASP 0.00 498 408 113 7.929 7.283 3.917 0.3822 0.4540 0.4126 0.1700 +134 A B 134 ARG 0.00 498 408 64 7.929 7.283 2.738 0.3402 0.4309 0.3899 0.0832 +135 A B 135 LEU 0.00 498 408 115 7.929 7.283 3.956 0.3790 0.4497 0.4084 0.1702 +136 A B 136 ALA 0.00 498 408 154 7.929 7.283 4.623 0.4166 0.4684 0.4269 0.2326 +137 A B 137 SER 0.00 498 408 149 7.929 7.283 4.545 0.4102 0.4658 0.4243 0.2246 +138 A B 138 THR 0.00 498 408 157 7.929 7.283 4.669 0.4188 0.4690 0.4275 0.2365 +139 A B 139 ILE 0.00 498 408 167 7.929 7.283 4.818 0.4284 0.4767 0.4352 0.2544 +140 A B 140 ILE 0.00 498 408 180 7.929 7.283 5.001 0.4396 0.4796 0.4382 0.2714 +141 A B 141 TYR 0.00 498 408 190 7.929 7.283 5.136 0.4495 0.4846 0.4431 0.2857 +142 A B 142 ARG 0.00 498 408 145 7.929 7.283 4.482 0.4071 0.4653 0.4239 0.2198 +143 A B 143 SER 0.00 498 408 140 7.929 7.283 4.400 0.4023 0.4609 0.4195 0.2104 +144 A B 144 THR 0.00 498 408 183 7.929 7.283 5.042 0.4426 0.4811 0.4396 0.2756 +145 A B 145 THR 0.00 498 408 201 7.929 7.283 5.278 0.4635 0.4938 0.4522 0.3051 +146 A B 146 PHE 0.00 498 408 206 7.929 7.283 5.341 0.4764 0.5052 0.4636 0.3202 +147 A B 147 SER 0.00 498 408 169 7.929 7.283 4.847 0.4319 0.4774 0.4359 0.2572 +148 A B 148 GLU 0.00 498 408 163 7.929 7.283 4.759 0.4293 0.4787 0.4372 0.2514 +149 A B 149 GLY 0.00 498 408 125 7.929 7.283 4.141 0.3937 0.4655 0.4240 0.1941 +150 A B 150 VAL 0.00 498 408 132 7.929 7.283 4.265 0.4002 0.4659 0.4244 0.2035 +151 A B 151 VAL 0.00 498 408 107 7.929 7.283 3.798 0.3702 0.4454 0.4042 0.1568 +152 A B 152 ALA 0.00 498 408 31 7.929 7.283 1.325 0.3066 0.4216 0.3809 0.0200 +153 A B 153 PHE 0.00 498 408 11 7.929 7.283 1.000 0.2802 0.4022 0.3621 0.0106 +154 A B 154 LEU 0.00 498 408 0 7.929 7.283 1.000 0.2241 0.0000 0.0000 0.0000 +155 A B 155 ILE 0.00 498 408 0 7.929 7.283 1.000 0.2096 0.0000 0.0000 0.0000 +156 A B 156 LEU 0.00 498 408 0 7.929 7.283 1.000 0.1746 0.0000 0.0000 0.0000 +157 A B 157 PRO 0.00 498 408 0 7.929 7.283 1.000 0.1549 0.0000 0.0000 0.0000 +158 A B 158 LYS 0.00 498 408 0 7.929 7.283 1.000 0.1256 0.0000 0.0000 0.0000 +159 A B 159 THR 0.00 498 408 0 7.929 7.283 1.000 0.1173 0.0000 0.0000 0.0000 +160 A B 160 LYS 0.00 498 408 0 7.929 7.283 1.000 0.1231 0.0000 0.0000 0.0000 +161 A B 161 LYS 0.00 498 408 0 7.929 7.283 1.000 0.1190 0.0000 0.0000 0.0000 +162 A B 162 ASP 0.00 498 408 0 7.929 7.283 1.000 0.1209 0.0000 0.0000 0.0000 +163 A B 163 PHE 0.00 498 408 0 7.929 7.283 1.000 0.1305 0.0000 0.0000 0.0000 +164 A B 164 PHE 0.00 498 408 0 7.929 7.283 1.000 0.1307 0.0000 0.0000 0.0000 +165 A B 165 GLN 0.00 498 408 0 7.929 7.283 1.000 0.1181 0.0000 0.0000 0.0000 +166 A B 166 SER 0.00 498 408 0 7.929 7.283 1.000 0.1229 0.0000 0.0000 0.0000 +167 A B 167 PRO 0.00 498 408 0 7.929 7.283 1.000 0.1566 0.0000 0.0000 0.0000 +168 A B 168 PRO 0.00 498 408 0 7.929 7.283 1.000 0.1721 0.0000 0.0000 0.0000 +169 A B 169 LEU 0.00 498 408 0 7.929 7.283 1.000 0.2008 0.0000 0.0000 0.0000 +170 A B 170 HIS 0.00 498 408 0 7.929 7.283 1.000 0.1924 0.0000 0.0000 0.0000 +171 A B 171 GLU 0.00 498 408 0 7.929 7.283 1.000 0.1699 0.0000 0.0000 0.0000 +172 A B 172 PRO 0.00 498 408 0 7.929 7.283 1.000 0.1415 0.0000 0.0000 0.0000 +173 A B 173 ALA 0.00 498 408 0 7.929 7.283 1.000 0.1181 0.0000 0.0000 0.0000 +174 A B 174 ASN 0.00 498 408 0 7.929 7.283 1.000 0.1057 0.0000 0.0000 0.0000 +175 A B 175 MET 0.00 498 408 0 7.929 7.283 1.000 0.1055 0.0000 0.0000 0.0000 +176 A B 176 THR 0.00 498 408 0 7.929 7.283 1.000 0.0970 0.0000 0.0000 0.0000 +177 A B 177 THR 0.00 498 408 0 7.929 7.283 1.000 0.0965 0.0000 0.0000 0.0000 +178 A B 178 ASP 0.00 498 408 0 7.929 7.283 1.000 0.0974 0.0000 0.0000 0.0000 +179 A B 179 PRO 0.00 498 408 0 7.929 7.283 1.000 0.0949 0.0000 0.0000 0.0000 +180 A B 180 SER 0.00 498 408 0 7.929 7.283 1.000 0.0941 0.0000 0.0000 0.0000 +181 A B 181 SER 0.00 498 408 0 7.929 7.283 1.000 0.0962 0.0000 0.0000 0.0000 +182 A B 182 TYR 0.00 498 408 0 7.929 7.283 1.000 0.1111 0.0000 0.0000 0.0000 +183 A B 183 TYR 0.00 498 408 0 7.929 7.283 1.000 0.1119 0.0000 0.0000 0.0000 +184 A B 184 HIS 0.00 498 408 0 7.929 7.283 1.000 0.1362 0.0000 0.0000 0.0000 +185 A B 185 THR 0.00 498 408 28 7.929 7.283 1.116 0.2877 0.4220 0.3814 0.0143 +186 A B 186 VAL 0.00 498 408 150 7.929 7.283 4.561 0.4149 0.4709 0.4295 0.2302 +187 A B 187 THR 0.00 498 408 205 7.929 7.283 5.329 0.4781 0.5080 0.4665 0.3219 +188 A B 188 LEU 0.00 498 408 218 7.929 7.283 5.488 0.5029 0.5255 0.4842 0.3511 +189 A B 189 ASN 0.00 498 408 217 7.929 7.283 5.476 0.5079 0.5317 0.4904 0.3559 +190 A B 190 TYR 0.00 498 408 225 7.929 7.283 5.570 0.5247 0.5429 0.5018 0.3747 +191 A B 191 VAL 0.00 498 408 219 7.929 7.283 5.500 0.5092 0.5313 0.4899 0.3572 +192 A B 192 ALA 0.00 498 408 198 7.929 7.283 5.240 0.4693 0.5024 0.4610 0.3103 +193 A B 193 ASP 0.00 498 408 149 7.929 7.283 4.545 0.4170 0.4760 0.4345 0.2328 +194 A B 194 ASN 0.00 498 408 147 7.929 7.283 4.514 0.4187 0.4788 0.4373 0.2325 +195 A B 195 PHE 0.00 498 408 129 7.929 7.283 4.213 0.4039 0.4762 0.4347 0.2073 +196 A B 196 GLY 0.00 498 408 51 7.929 7.283 2.294 0.3209 0.4381 0.3970 0.0618 +197 A B 197 THR 0.00 498 408 74 7.929 7.283 3.027 0.3474 0.4451 0.4039 0.1057 +198 A B 198 ASN 0.00 498 408 66 7.929 7.283 2.798 0.3348 0.4450 0.4038 0.0918 +199 A B 199 MET 0.00 498 408 40 7.929 7.283 1.826 0.3019 0.4409 0.3997 0.0405 +200 A B 200 THR 0.00 498 408 116 7.929 7.283 3.975 0.3933 0.4728 0.4314 0.1868 +201 A B 201 ASN 0.00 498 408 146 7.929 7.283 4.498 0.4193 0.4822 0.4408 0.2341 +202 A B 202 PHE 0.00 498 408 217 7.929 7.283 5.476 0.5003 0.5231 0.4818 0.3482 +203 A B 203 LEU 0.00 498 408 227 7.929 7.283 5.594 0.5478 0.5651 0.5242 0.3977 +204 A B 204 PHE 0.00 498 408 227 7.929 7.283 5.594 0.5527 0.5706 0.5298 0.4033 +205 A B 205 GLN 0.00 498 408 223 7.929 7.283 5.547 0.5220 0.5419 0.5007 0.3717 +206 A B 206 VAL 0.00 498 408 218 7.929 7.283 5.488 0.5036 0.5257 0.4843 0.3512 +207 A B 207 ASP 0.00 498 408 188 7.929 7.283 5.109 0.4519 0.4886 0.4472 0.2876 +208 A B 208 HIS 0.00 498 408 135 7.929 7.283 4.316 0.4056 0.4740 0.4325 0.2137 +209 A B 209 LEU 0.00 498 408 201 7.929 7.283 5.278 0.4707 0.5019 0.4606 0.3129 +210 A B 210 THR 0.00 498 408 226 7.929 7.283 5.582 0.5289 0.5459 0.5046 0.3778 +211 A B 211 TYR 0.00 498 408 228 7.929 7.283 5.605 0.5552 0.5717 0.5308 0.4050 +212 A B 212 VAL 0.00 498 408 229 7.929 7.283 5.617 0.5610 0.5764 0.5357 0.4107 +213 A B 213 GLN 0.00 498 408 227 7.929 7.283 5.594 0.5382 0.5550 0.5139 0.3878 +214 A B 214 LEU 0.00 498 408 217 7.929 7.283 5.476 0.4972 0.5195 0.4784 0.3455 +215 A B 215 GLU 0.00 498 408 205 7.929 7.283 5.329 0.4753 0.5040 0.4627 0.3192 +216 A B 216 PRO 0.00 498 408 156 7.929 7.283 4.654 0.4369 0.4951 0.4537 0.2570 +217 A B 217 ARG 0.00 498 408 175 7.929 7.283 4.932 0.4452 0.4899 0.4484 0.2743 +218 A B 218 PHE 0.00 498 408 223 7.929 7.283 5.547 0.5141 0.5337 0.4926 0.3644 +219 A B 219 THR 0.00 498 408 223 7.929 7.283 5.547 0.5023 0.5211 0.4797 0.3519 +220 A B 220 PRO 0.00 498 408 223 7.929 7.283 5.547 0.5119 0.5309 0.4896 0.3611 +221 A B 221 GLN 0.00 498 408 222 7.929 7.283 5.535 0.5089 0.5286 0.4872 0.3577 +222 A B 222 PHE 0.00 498 408 227 7.929 7.283 5.594 0.5433 0.5609 0.5199 0.3937 +223 A B 223 LEU 0.00 498 408 227 7.929 7.283 5.594 0.5439 0.5612 0.5201 0.3936 +224 A B 224 VAL 0.00 498 408 226 7.929 7.283 5.582 0.5230 0.5406 0.4993 0.3729 +225 A B 225 GLN 0.00 498 408 223 7.929 7.283 5.547 0.5180 0.5368 0.4954 0.3662 +226 A B 226 LEU 0.00 498 408 226 7.929 7.283 5.582 0.5318 0.5494 0.5082 0.3812 +227 A B 227 ASN 0.00 498 408 223 7.929 7.283 5.547 0.5216 0.5410 0.4997 0.3702 +228 A B 228 GLU 0.00 498 408 217 7.929 7.283 5.476 0.4985 0.5210 0.4795 0.3454 +229 A B 229 THR 0.00 498 408 217 7.929 7.283 5.476 0.5039 0.5257 0.4842 0.3498 +230 A B 230 ILE 0.00 498 408 223 7.929 7.283 5.547 0.5225 0.5415 0.5002 0.3708 +231 A B 231 TYR 0.00 498 408 208 7.929 7.283 5.366 0.4860 0.5145 0.4731 0.3311 +232 A B 232 THR 0.00 498 408 178 7.929 7.283 4.974 0.4414 0.4838 0.4423 0.2727 +233 A B 233 ASN 0.00 498 408 177 7.929 7.283 4.960 0.4398 0.4842 0.4428 0.2722 +234 A B 234 GLY 0.00 498 408 146 7.929 7.283 4.498 0.4133 0.4745 0.4331 0.2283 +235 A B 235 ARG 0.00 498 408 152 7.929 7.283 4.592 0.4216 0.4790 0.4375 0.2388 +236 A B 236 ARG 0.00 498 408 156 7.929 7.283 4.654 0.4228 0.4769 0.4354 0.2421 +237 A B 237 SER 0.00 498 408 49 7.929 7.283 2.217 0.3269 0.4420 0.4009 0.0591 +238 A B 238 ASN 0.00 498 408 10 7.929 7.283 1.000 0.2418 0.4233 0.3826 0.0116 +239 A B 239 THR 0.00 498 408 1 7.929 7.283 1.000 0.2188 0.3861 0.3467 0.0099 +240 A B 240 THR 0.00 498 408 0 7.929 7.283 1.000 0.1997 0.0000 0.0000 0.0000 +241 A B 241 GLY 0.00 498 408 17 7.929 7.283 1.000 0.2579 0.4199 0.3792 0.0114 +242 A B 242 THR 0.00 498 408 118 7.929 7.283 4.013 0.3936 0.4745 0.4331 0.1911 +243 A B 243 LEU 0.00 498 408 212 7.929 7.283 5.415 0.4828 0.5068 0.4654 0.3283 +244 A B 244 ILE 0.00 498 408 228 7.929 7.283 5.605 0.5372 0.5528 0.5117 0.3869 +245 A B 245 TRP 0.00 498 408 228 7.929 7.283 5.605 0.5328 0.5480 0.5069 0.3821 +246 A B 246 LYS 0.00 498 408 229 7.929 7.283 5.617 0.5570 0.5719 0.5311 0.4060 +247 A B 247 VAL 0.00 498 408 229 7.929 7.283 5.617 0.5885 0.6048 0.5646 0.4389 +248 A B 248 ASN 0.00 498 408 230 7.929 7.283 5.629 0.5965 0.6117 0.5717 0.4472 +249 A B 249 PRO 0.00 498 408 230 7.929 7.283 5.629 0.5852 0.6003 0.5603 0.4364 +250 A B 250 THR 0.00 498 408 230 7.929 7.283 5.629 0.5781 0.5930 0.5527 0.4288 +251 A B 251 VAL 0.00 498 408 226 7.929 7.283 5.582 0.5341 0.5512 0.5103 0.3840 +252 A B 252 ASP 0.00 498 408 138 7.929 7.283 4.367 0.4219 0.4957 0.4544 0.2347 +253 A B 253 THR 0.00 498 408 91 7.929 7.283 3.452 0.3682 0.4727 0.4313 0.1481 +254 A B 254 GLY 0.00 498 408 15 7.929 7.283 1.000 0.2330 0.4351 0.3940 0.0122 +255 A B 255 VAL 0.00 498 408 0 7.929 7.283 1.000 0.1444 0.0000 0.0000 0.0000 +256 A B 256 GLY 0.00 498 408 0 7.929 7.283 1.000 0.1076 0.0000 0.0000 0.0000 +257 A B 257 GLU 0.00 498 408 0 7.929 7.283 1.000 0.0964 0.0000 0.0000 0.0000 +258 B A 1 VAL 0.00 498 422 7 7.929 7.389 1.000 0.2156 0.3985 0.3653 0.0104 +259 B A 2 GLN 0.00 498 422 61 7.929 7.389 2.643 0.2986 0.4598 0.4254 0.0876 +260 B A 3 LEU 0.00 498 422 157 7.929 7.389 4.669 0.4399 0.5392 0.5054 0.2973 +261 B A 4 VAL 0.00 498 422 149 7.929 7.389 4.545 0.4278 0.5337 0.4997 0.2808 +262 B A 5 GLN 0.00 498 422 152 7.929 7.389 4.592 0.4328 0.5352 0.5014 0.2867 +263 B A 6 SER 0.00 498 422 119 7.929 7.389 4.031 0.3869 0.5151 0.4808 0.2212 +264 B A 7 GLY 0.00 498 422 65 7.929 7.389 2.768 0.3120 0.4525 0.4182 0.0927 +265 B A 8 ALA 0.00 498 422 86 7.929 7.389 3.335 0.3403 0.4771 0.4425 0.1410 +266 B A 9 GLU 0.00 498 422 76 7.929 7.389 3.081 0.3265 0.4624 0.4279 0.1163 +267 B A 10 VAL 0.00 498 422 92 7.929 7.389 3.475 0.3462 0.4744 0.4399 0.1501 +268 B A 11 LYS 0.00 498 422 66 7.929 7.389 2.798 0.3139 0.4449 0.4107 0.0918 +269 B A 12 LYS 0.00 498 422 12 7.929 7.389 1.000 0.2606 0.4289 0.3949 0.0119 +270 B A 13 PRO 0.00 498 422 67 7.929 7.389 2.828 0.3173 0.4481 0.4138 0.0948 +271 B A 14 GLY 0.00 498 422 64 7.929 7.389 2.738 0.3144 0.4446 0.4105 0.0882 +272 B A 15 ALA 0.00 498 422 93 7.929 7.389 3.498 0.3486 0.4710 0.4366 0.1502 +273 B A 16 SER 0.00 498 422 103 7.929 7.389 3.715 0.3597 0.4848 0.4504 0.1746 +274 B A 17 VAL 0.00 498 422 120 7.929 7.389 4.050 0.3847 0.5031 0.4687 0.2135 +275 B A 18 LYS 0.00 498 422 127 7.929 7.389 4.177 0.3999 0.5196 0.4853 0.2366 +276 B A 19 VAL 0.00 498 422 156 7.929 7.389 4.654 0.4350 0.5335 0.4996 0.2905 +277 B A 20 SER 0.00 498 422 136 7.929 7.389 4.333 0.4145 0.5277 0.4935 0.2567 +278 B A 21 CYS 0.00 498 422 159 7.929 7.389 4.699 0.4433 0.5414 0.5078 0.3024 +279 B A 22 LYS 0.00 498 422 132 7.929 7.389 4.265 0.4085 0.5242 0.4900 0.2477 +280 B A 23 ALA 0.00 498 422 134 7.929 7.389 4.299 0.4122 0.5269 0.4928 0.2536 +281 B A 24 SER 0.00 498 422 93 7.929 7.389 3.498 0.3462 0.4847 0.4502 0.1580 +282 B A 25 GLY 0.00 498 422 101 7.929 7.389 3.673 0.3643 0.5081 0.4737 0.1859 +283 B A 26 TYR 0.00 498 422 132 7.929 7.389 4.265 0.4128 0.5315 0.4974 0.2540 +284 B A 27 THR 0.00 498 422 125 7.929 7.389 4.141 0.3990 0.5232 0.4890 0.2366 +285 B A 28 PHE 0.00 498 422 137 7.929 7.389 4.350 0.4137 0.5279 0.4940 0.2597 +286 B A 29 THR 0.00 498 422 120 7.929 7.389 4.050 0.3862 0.5148 0.4807 0.2234 +287 B A 30 SER 0.00 498 422 108 7.929 7.389 3.818 0.3732 0.5197 0.4855 0.2073 +288 B A 31 TYR 0.00 498 422 128 7.929 7.389 4.195 0.4101 0.5384 0.5045 0.2548 +289 B A 32 ALA 0.00 498 422 137 7.929 7.389 4.350 0.4194 0.5360 0.5021 0.2665 +290 B A 33 MET 0.00 498 422 170 7.929 7.389 4.861 0.4590 0.5471 0.5136 0.3217 +291 B A 34 HIS 0.00 498 422 182 7.929 7.389 5.029 0.4829 0.5665 0.5335 0.3557 +292 B A 35 TRP 0.00 498 422 184 7.929 7.389 5.056 0.4851 0.5664 0.5333 0.3575 +293 B A 36 VAL 0.00 498 422 186 7.929 7.389 5.083 0.4846 0.5639 0.5308 0.3576 +294 B A 37 ARG 0.00 498 422 180 7.929 7.389 5.001 0.4758 0.5591 0.5256 0.3443 +295 B A 38 GLN 0.00 498 422 169 7.929 7.389 4.847 0.4528 0.5414 0.5077 0.3147 +296 B A 39 ALA 0.00 498 422 137 7.929 7.389 4.350 0.4078 0.5200 0.4859 0.2528 +297 B A 40 PRO 0.00 498 422 30 7.929 7.389 1.258 0.2705 0.4447 0.4106 0.0202 +298 B A 41 GLY 0.00 498 422 10 7.929 7.389 1.000 0.2355 0.4474 0.4131 0.0129 +299 B A 42 GLN 0.00 498 422 81 7.929 7.389 3.211 0.3193 0.4666 0.4323 0.1283 +300 B A 43 ARG 0.00 498 422 82 7.929 7.389 3.236 0.3365 0.4862 0.4519 0.1400 +301 B A 44 LEU 0.00 498 422 166 7.929 7.389 4.803 0.4508 0.5438 0.5102 0.3137 +302 B A 45 GLU 0.00 498 422 178 7.929 7.389 4.974 0.4718 0.5562 0.5228 0.3396 +303 B A 46 TRP 0.00 498 422 172 7.929 7.389 4.889 0.4688 0.5603 0.5271 0.3371 +304 B A 47 MET 0.00 498 422 174 7.929 7.389 4.918 0.4655 0.5511 0.5176 0.3303 +305 B A 48 GLY 0.00 498 422 170 7.929 7.389 4.861 0.4525 0.5388 0.5052 0.3144 +306 B A 49 TRP 0.00 498 422 170 7.929 7.389 4.861 0.4567 0.5464 0.5129 0.3216 +307 B A 50 ILE 0.00 498 422 167 7.929 7.389 4.818 0.4496 0.5382 0.5045 0.3097 +308 B A 51 LYS 0.00 498 422 103 7.929 7.389 3.715 0.3635 0.5041 0.4699 0.1884 +309 B A 52 GLY 0.00 498 422 50 7.929 7.389 2.256 0.2899 0.4849 0.4508 0.0745 +310 B A 53 ASN 0.00 498 422 36 7.929 7.389 1.621 0.2680 0.4766 0.4422 0.0379 +311 B A 54 GLY 0.00 498 422 54 7.929 7.389 2.405 0.2962 0.4664 0.4323 0.0772 +312 B A 55 ASN 0.00 498 422 105 7.929 7.389 3.757 0.3625 0.4945 0.4603 0.1857 +313 B A 56 THR 0.00 498 422 129 7.929 7.389 4.213 0.3996 0.5132 0.4790 0.2360 +314 B A 57 ARG 0.00 498 422 149 7.929 7.389 4.545 0.4284 0.5320 0.4981 0.2800 +315 B A 58 TYR 0.00 498 422 173 7.929 7.389 4.904 0.4583 0.5430 0.5092 0.3207 +316 B A 59 ASN 0.00 498 422 167 7.929 7.389 4.818 0.4513 0.5434 0.5098 0.3145 +317 B A 60 GLN 0.00 498 422 127 7.929 7.389 4.177 0.3995 0.5267 0.4926 0.2431 +318 B A 61 LYS 0.00 498 422 128 7.929 7.389 4.195 0.3933 0.5127 0.4784 0.2335 +319 B A 62 PHE 0.00 498 422 139 7.929 7.389 4.383 0.4096 0.5189 0.4847 0.2545 +320 B A 63 LYS 0.00 498 422 70 7.929 7.389 2.916 0.3168 0.4604 0.4261 0.1059 +321 B A 64 ASP 0.00 498 422 71 7.929 7.389 2.944 0.3155 0.4646 0.4304 0.1100 +322 B A 65 LYS 0.00 498 422 98 7.929 7.389 3.609 0.3473 0.4750 0.4407 0.1612 +323 B A 66 ALA 0.00 498 422 119 7.929 7.389 4.031 0.3849 0.5031 0.4688 0.2124 +324 B A 67 THR 0.00 498 422 149 7.929 7.389 4.545 0.4247 0.5256 0.4916 0.2739 +325 B A 68 ILE 0.00 498 422 172 7.929 7.389 4.889 0.4563 0.5430 0.5093 0.3199 +326 B A 69 THR 0.00 498 422 136 7.929 7.389 4.333 0.4117 0.5200 0.4858 0.2508 +327 B A 70 ALA 0.00 498 422 121 7.929 7.389 4.068 0.3878 0.5064 0.4721 0.2181 +328 B A 71 ASP 0.00 498 422 115 7.929 7.389 3.956 0.3755 0.4954 0.4610 0.2011 +329 B A 72 THR 0.00 498 422 91 7.929 7.389 3.452 0.3438 0.4782 0.4438 0.1508 +330 B A 73 SER 0.00 498 422 75 7.929 7.389 3.054 0.3259 0.4772 0.4428 0.1221 +331 B A 74 SER 0.00 498 422 69 7.929 7.389 2.887 0.3152 0.4678 0.4334 0.1063 +332 B A 75 ASN 0.00 498 422 124 7.929 7.389 4.123 0.3964 0.5171 0.4828 0.2302 +333 B A 76 THR 0.00 498 422 143 7.929 7.389 4.449 0.4204 0.5254 0.4913 0.2652 +334 B A 77 ALA 0.00 498 422 158 7.929 7.389 4.684 0.4396 0.5353 0.5015 0.2951 +335 B A 78 TYR 0.00 498 422 169 7.929 7.389 4.847 0.4514 0.5408 0.5071 0.3138 +336 B A 79 MET 0.00 498 422 144 7.929 7.389 4.465 0.4213 0.5286 0.4945 0.2695 +337 B A 80 GLN 0.00 498 422 147 7.929 7.389 4.514 0.4218 0.5255 0.4914 0.2709 +338 B A 81 LEU 0.00 498 422 154 7.929 7.389 4.623 0.4276 0.5252 0.4911 0.2801 +339 B A 82 SER 0.00 498 422 87 7.929 7.389 3.359 0.3401 0.4859 0.4515 0.1485 +340 B A 83 SER 0.00 498 422 92 7.929 7.389 3.475 0.3438 0.4686 0.4343 0.1477 +341 B A 84 LEU 0.00 498 422 121 7.929 7.389 4.068 0.3845 0.4973 0.4628 0.2106 +342 B A 85 THR 0.00 498 422 87 7.929 7.389 3.359 0.3361 0.4574 0.4231 0.1334 +343 B A 86 SER 0.00 498 422 51 7.929 7.389 2.294 0.2941 0.4466 0.4124 0.0642 +344 B A 87 GLU 0.00 498 422 93 7.929 7.389 3.498 0.3448 0.4843 0.4498 0.1576 +345 B A 88 ASP 0.00 498 422 132 7.929 7.389 4.265 0.3983 0.5059 0.4716 0.2336 +346 B A 89 SER 0.00 498 422 136 7.929 7.389 4.333 0.4068 0.5167 0.4825 0.2482 +347 B A 90 ALA 0.00 498 422 137 7.929 7.389 4.350 0.4116 0.5194 0.4852 0.2517 +348 B A 91 VAL 0.00 498 422 177 7.929 7.389 4.960 0.4689 0.5533 0.5197 0.3352 +349 B A 92 TYR 0.00 498 422 180 7.929 7.389 5.001 0.4765 0.5606 0.5272 0.3462 +350 B A 93 TYR 0.00 498 422 188 7.929 7.389 5.109 0.4883 0.5669 0.5339 0.3628 +351 B A 94 CYS 0.00 498 422 173 7.929 7.389 4.904 0.4686 0.5601 0.5269 0.3383 +352 B A 95 ALA 0.00 498 422 175 7.929 7.389 4.932 0.4719 0.5620 0.5289 0.3431 +353 B A 96 ARG 0.00 498 422 165 7.929 7.389 4.788 0.4570 0.5553 0.5219 0.3229 +354 B A 97 VAL 0.00 498 422 137 7.929 7.389 4.350 0.4184 0.5430 0.5095 0.2740 +355 B A 98 SER 0.00 498 422 69 7.929 7.389 2.887 0.3072 0.4952 0.4608 0.1187 +356 B A 99 GLY 0.00 498 422 47 7.929 7.389 2.137 0.2693 0.4786 0.4442 0.0644 +357 B A 100 ASP 0.00 498 422 61 7.929 7.389 2.643 0.2985 0.4982 0.4639 0.1035 +358 B A 101 TYR 0.00 498 422 86 7.929 7.389 3.335 0.3380 0.5142 0.4802 0.1647 +359 B A 102 PHE 0.00 498 422 92 7.929 7.389 3.475 0.3498 0.5181 0.4842 0.1792 +360 B A 103 TYR 0.00 498 422 107 7.929 7.389 3.798 0.3712 0.5174 0.4833 0.2048 +361 B A 104 ALA 0.00 498 422 148 7.929 7.389 4.530 0.4231 0.5359 0.5023 0.2836 +362 B A 105 MET 0.00 498 422 164 7.929 7.389 4.774 0.4570 0.5569 0.5238 0.3247 +363 B A 106 ASP 0.00 498 422 155 7.929 7.389 4.639 0.4373 0.5427 0.5091 0.2989 +364 B A 107 TYR 0.00 498 422 165 7.929 7.389 4.788 0.4517 0.5498 0.5164 0.3182 +365 B A 108 TRP 0.00 498 422 176 7.929 7.389 4.946 0.4747 0.5645 0.5314 0.3466 +366 B A 109 GLY 0.00 498 422 171 7.929 7.389 4.875 0.4609 0.5532 0.5198 0.3284 +367 B A 110 GLN 0.00 498 422 138 7.929 7.389 4.367 0.4129 0.5256 0.4915 0.2583 +368 B A 111 GLY 0.00 498 422 114 7.929 7.389 3.936 0.3864 0.5164 0.4820 0.2135 +369 B A 112 THR 0.00 498 422 162 7.929 7.389 4.744 0.4408 0.5351 0.5013 0.2998 +370 B A 113 SER 0.00 498 422 141 7.929 7.389 4.416 0.4162 0.5264 0.4923 0.2634 +371 B A 114 VAL 0.00 498 422 149 7.929 7.389 4.545 0.4240 0.5240 0.4899 0.2724 +372 B A 115 THR 0.00 498 422 119 7.929 7.389 4.031 0.3818 0.5009 0.4665 0.2105 +373 B A 116 VAL 0.00 498 422 9 7.929 7.389 1.000 0.2508 0.4156 0.3819 0.0112 +374 B A 117 SER 0.00 498 422 0 7.929 7.389 1.000 0.1023 0.0000 0.0000 0.0000 +375 B A 118 SER 0.00 498 422 0 7.929 7.389 1.000 0.0724 0.0000 0.0000 0.0000 +376 B A 119 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0667 0.0000 0.0000 0.0000 +377 B A 120 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0644 0.0000 0.0000 0.0000 +378 B A 121 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0645 0.0000 0.0000 0.0000 +379 B A 122 SER 0.00 498 422 0 7.929 7.389 1.000 0.0650 0.0000 0.0000 0.0000 +380 B A 123 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0657 0.0000 0.0000 0.0000 +381 B A 124 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0657 0.0000 0.0000 0.0000 +382 B A 125 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0667 0.0000 0.0000 0.0000 +383 B A 126 SER 0.00 498 422 0 7.929 7.389 1.000 0.0674 0.0000 0.0000 0.0000 +384 B A 127 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0680 0.0000 0.0000 0.0000 +385 B A 128 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0683 0.0000 0.0000 0.0000 +386 B A 129 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0702 0.0000 0.0000 0.0000 +387 B A 130 SER 0.00 498 422 0 7.929 7.389 1.000 0.0730 0.0000 0.0000 0.0000 +388 B A 131 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0729 0.0000 0.0000 0.0000 +389 B A 132 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0746 0.0000 0.0000 0.0000 +390 B A 133 GLY 0.00 498 422 0 7.929 7.389 1.000 0.0794 0.0000 0.0000 0.0000 +391 B A 134 SER 0.00 498 422 0 7.929 7.389 1.000 0.0900 0.0000 0.0000 0.0000 +392 B A 135 ASP 0.00 498 422 0 7.929 7.389 1.000 0.1194 0.0000 0.0000 0.0000 +393 B A 136 ILE 0.00 498 422 105 7.929 7.389 3.757 0.3579 0.4951 0.4607 0.1850 +394 B A 137 GLN 0.00 498 422 124 7.929 7.389 4.123 0.3875 0.5075 0.4732 0.2233 +395 B A 138 MET 0.00 498 422 169 7.929 7.389 4.847 0.4578 0.5489 0.5152 0.3214 +396 B A 139 THR 0.00 498 422 173 7.929 7.389 4.904 0.4557 0.5404 0.5064 0.3174 +397 B A 140 GLN 0.00 498 422 164 7.929 7.389 4.774 0.4412 0.5327 0.4988 0.2999 +398 B A 141 SER 0.00 498 422 76 7.929 7.389 3.081 0.3211 0.4590 0.4248 0.1162 +399 B A 142 PRO 0.00 498 422 73 7.929 7.389 3.000 0.3186 0.4499 0.4156 0.1060 +400 B A 143 SER 0.00 498 422 85 7.929 7.389 3.310 0.3293 0.4595 0.4251 0.1305 +401 B A 144 THR 0.00 498 422 89 7.929 7.389 3.406 0.3430 0.4733 0.4387 0.1442 +402 B A 145 LEU 0.00 498 422 66 7.929 7.389 2.798 0.3076 0.4408 0.4066 0.0902 +403 B A 146 SER 0.00 498 422 60 7.929 7.389 2.611 0.3017 0.4361 0.4020 0.0781 +404 B A 147 ALA 0.00 498 422 47 7.929 7.389 2.137 0.2836 0.4226 0.3887 0.0508 +405 B A 148 SER 0.00 498 422 52 7.929 7.389 2.332 0.2907 0.4343 0.4002 0.0625 +406 B A 149 VAL 0.00 498 422 103 7.929 7.389 3.715 0.3609 0.4879 0.4532 0.1754 +407 B A 150 GLY 0.00 498 422 98 7.929 7.389 3.609 0.3423 0.4691 0.4346 0.1567 +408 B A 151 ASP 0.00 498 422 125 7.929 7.389 4.141 0.3872 0.4998 0.4653 0.2180 +409 B A 152 ARG 0.00 498 422 134 7.929 7.389 4.299 0.4041 0.5162 0.4819 0.2444 +410 B A 153 VAL 0.00 498 422 98 7.929 7.389 3.609 0.3550 0.4924 0.4578 0.1704 +411 B A 154 THR 0.00 498 422 149 7.929 7.389 4.545 0.4200 0.5204 0.4862 0.2691 +412 B A 155 ILE 0.00 498 422 182 7.929 7.389 5.029 0.4817 0.5632 0.5298 0.3505 +413 B A 156 THR 0.00 498 422 175 7.929 7.389 4.932 0.4626 0.5492 0.5155 0.3281 +414 B A 157 CYS 0.00 498 422 169 7.929 7.389 4.847 0.4628 0.5561 0.5226 0.3280 +415 B A 158 ARG 0.00 498 422 170 7.929 7.389 4.861 0.4533 0.5444 0.5105 0.3173 +416 B A 159 ALA 0.00 498 422 178 7.929 7.389 4.974 0.4769 0.5638 0.5304 0.3464 +417 B A 160 SER 0.00 498 422 148 7.929 7.389 4.530 0.4186 0.5254 0.4914 0.2729 +418 B A 161 GLN 0.00 498 422 142 7.929 7.389 4.433 0.4198 0.5433 0.5096 0.2799 +419 B A 162 SER 0.00 498 422 168 7.929 7.389 4.832 0.4562 0.5533 0.5199 0.3252 +420 B A 163 ILE 0.00 498 422 192 7.929 7.389 5.162 0.4975 0.5736 0.5409 0.3749 +421 B A 164 SER 0.00 498 422 158 7.929 7.389 4.684 0.4410 0.5457 0.5121 0.3051 +422 B A 165 SER 0.00 498 422 154 7.929 7.389 4.623 0.4369 0.5463 0.5128 0.3005 +423 B A 166 TRP 0.00 498 422 195 7.929 7.389 5.201 0.5100 0.5842 0.5517 0.3892 +424 B A 167 LEU 0.00 498 422 199 7.929 7.389 5.253 0.5225 0.5952 0.5628 0.4034 +425 B A 168 ALA 0.00 498 422 200 7.929 7.389 5.266 0.5207 0.5911 0.5587 0.4009 +426 B A 169 TRP 0.00 498 422 201 7.929 7.389 5.278 0.5235 0.5934 0.5609 0.4042 +427 B A 170 TYR 0.00 498 422 199 7.929 7.389 5.253 0.5120 0.5822 0.5496 0.3909 +428 B A 171 GLN 0.00 498 422 191 7.929 7.389 5.149 0.4960 0.5732 0.5401 0.3714 +429 B A 172 GLN 0.00 498 422 180 7.929 7.389 5.001 0.4751 0.5600 0.5266 0.3454 +430 B A 173 LYS 0.00 498 422 159 7.929 7.389 4.699 0.4420 0.5407 0.5070 0.3010 +431 B A 174 PRO 0.00 498 422 87 7.929 7.389 3.359 0.3382 0.4845 0.4499 0.1467 +432 B A 175 GLY 0.00 498 422 67 7.929 7.389 2.828 0.3124 0.4630 0.4285 0.1004 +433 B A 176 LYS 0.00 498 422 144 7.929 7.389 4.465 0.4179 0.5250 0.4910 0.2668 +434 B A 177 ALA 0.00 498 422 171 7.929 7.389 4.875 0.4573 0.5483 0.5147 0.3238 +435 B A 178 PRO 0.00 498 422 170 7.929 7.389 4.861 0.4614 0.5525 0.5190 0.3265 +436 B A 179 LYS 0.00 498 422 166 7.929 7.389 4.803 0.4563 0.5542 0.5207 0.3226 +437 B A 180 LEU 0.00 498 422 186 7.929 7.389 5.083 0.4946 0.5768 0.5439 0.3698 +438 B A 181 LEU 0.00 498 422 184 7.929 7.389 5.056 0.4832 0.5655 0.5323 0.3562 +439 B A 182 ILE 0.00 498 422 199 7.929 7.389 5.253 0.5154 0.5869 0.5543 0.3952 +440 B A 183 TYR 0.00 498 422 195 7.929 7.389 5.201 0.5049 0.5791 0.5464 0.3836 +441 B A 184 ALA 0.00 498 422 180 7.929 7.389 5.001 0.4834 0.5685 0.5355 0.3549 +442 B A 185 ALA 0.00 498 422 177 7.929 7.389 4.960 0.4819 0.5708 0.5379 0.3543 +443 B A 186 SER 0.00 498 422 149 7.929 7.389 4.545 0.4312 0.5435 0.5100 0.2917 +444 B A 187 SER 0.00 498 422 169 7.929 7.389 4.847 0.4614 0.5566 0.5233 0.3294 +445 B A 188 LEU 0.00 498 422 166 7.929 7.389 4.803 0.4567 0.5564 0.5230 0.3250 +446 B A 189 GLU 0.00 498 422 165 7.929 7.389 4.788 0.4509 0.5477 0.5142 0.3158 +447 B A 190 SER 0.00 498 422 105 7.929 7.389 3.757 0.3723 0.5267 0.4925 0.2064 +448 B A 191 GLY 0.00 498 422 96 7.929 7.389 3.565 0.3612 0.5181 0.4837 0.1834 +449 B A 192 VAL 0.00 498 422 149 7.929 7.389 4.545 0.4295 0.5347 0.5009 0.2824 +450 B A 193 PRO 0.00 498 422 118 7.929 7.389 4.013 0.3885 0.5180 0.4837 0.2214 +451 B A 194 SER 0.00 498 422 91 7.929 7.389 3.452 0.3451 0.4928 0.4582 0.1583 +452 B A 195 ARG 0.00 498 422 119 7.929 7.389 4.031 0.3888 0.5170 0.4827 0.2220 +453 B A 196 PHE 0.00 498 422 178 7.929 7.389 4.974 0.4755 0.5618 0.5285 0.3448 +454 B A 197 SER 0.00 498 422 165 7.929 7.389 4.788 0.4469 0.5443 0.5106 0.3116 +455 B A 198 GLY 0.00 498 422 160 7.929 7.389 4.714 0.4414 0.5423 0.5085 0.3035 +456 B A 199 SER 0.00 498 422 134 7.929 7.389 4.299 0.4021 0.5237 0.4895 0.2505 +457 B A 200 GLY 0.00 498 422 110 7.929 7.389 3.858 0.3739 0.5142 0.4799 0.2057 +458 B A 201 SER 0.00 498 422 103 7.929 7.389 3.715 0.3560 0.4989 0.4645 0.1835 +459 B A 202 GLY 0.00 498 422 124 7.929 7.389 4.123 0.3923 0.5232 0.4891 0.2356 +460 B A 203 THR 0.00 498 422 168 7.929 7.389 4.832 0.4536 0.5493 0.5156 0.3203 +461 B A 204 GLU 0.00 498 422 151 7.929 7.389 4.577 0.4226 0.5290 0.4949 0.2792 +462 B A 205 PHE 0.00 498 422 187 7.929 7.389 5.096 0.4964 0.5774 0.5444 0.3713 +463 B A 206 THR 0.00 498 422 170 7.929 7.389 4.861 0.4577 0.5508 0.5171 0.3235 +464 B A 207 LEU 0.00 498 422 192 7.929 7.389 5.162 0.4950 0.5690 0.5359 0.3687 +465 B A 208 THR 0.00 498 422 182 7.929 7.389 5.029 0.4810 0.5634 0.5299 0.3503 +466 B A 209 ILE 0.00 498 422 175 7.929 7.389 4.932 0.4695 0.5562 0.5227 0.3355 +467 B A 210 SER 0.00 498 422 110 7.929 7.389 3.858 0.3773 0.5106 0.4763 0.2033 +468 B A 211 SER 0.00 498 422 106 7.929 7.389 3.777 0.3677 0.5023 0.4677 0.1897 +469 B A 212 LEU 0.00 498 422 126 7.929 7.389 4.159 0.3884 0.5039 0.4695 0.2229 +470 B A 213 GLN 0.00 498 422 118 7.929 7.389 4.013 0.3793 0.4999 0.4654 0.2075 +471 B A 214 PRO 0.00 498 422 79 7.929 7.389 3.160 0.3290 0.4708 0.4362 0.1252 +472 B A 215 ASP 0.00 498 422 77 7.929 7.389 3.108 0.3205 0.4723 0.4378 0.1231 +473 B A 216 ASP 0.00 498 422 122 7.929 7.389 4.087 0.3914 0.5106 0.4762 0.2220 +474 B A 217 PHE 0.00 498 422 144 7.929 7.389 4.465 0.4178 0.5201 0.4860 0.2621 +475 B A 218 ALA 0.00 498 422 119 7.929 7.389 4.031 0.3888 0.5051 0.4708 0.2137 +476 B A 219 THR 0.00 498 422 191 7.929 7.389 5.149 0.4905 0.5647 0.5313 0.3625 +477 B A 220 TYR 0.00 498 422 198 7.929 7.389 5.240 0.5085 0.5781 0.5452 0.3844 +478 B A 221 TYR 0.00 498 422 199 7.929 7.389 5.253 0.5229 0.5945 0.5619 0.4023 +479 B A 222 CYS 0.00 498 422 195 7.929 7.389 5.201 0.5082 0.5822 0.5496 0.3867 +480 B A 223 GLN 0.00 498 422 200 7.929 7.389 5.266 0.5112 0.5799 0.5471 0.3895 +481 B A 224 GLN 0.00 498 422 200 7.929 7.389 5.266 0.5213 0.5920 0.5594 0.4011 +482 B A 225 TYR 0.00 498 422 200 7.929 7.389 5.266 0.5146 0.5839 0.5514 0.3939 +483 B A 226 ASN 0.00 498 422 183 7.929 7.389 5.042 0.4867 0.5711 0.5380 0.3604 +484 B A 227 ASN 0.00 498 422 160 7.929 7.389 4.714 0.4462 0.5486 0.5151 0.3105 +485 B A 228 TYR 0.00 498 422 169 7.929 7.389 4.847 0.4566 0.5472 0.5137 0.3207 +486 B A 229 PRO 0.00 498 422 154 7.929 7.389 4.623 0.4345 0.5338 0.5001 0.2897 +487 B A 230 TRP 0.00 498 422 180 7.929 7.389 5.001 0.4841 0.5692 0.5362 0.3561 +488 B A 231 THR 0.00 498 422 189 7.929 7.389 5.123 0.4885 0.5647 0.5314 0.3610 +489 B A 232 PHE 0.00 498 422 197 7.929 7.389 5.227 0.5059 0.5775 0.5448 0.3840 +490 B A 233 GLY 0.00 498 422 189 7.929 7.389 5.123 0.4892 0.5644 0.5311 0.3608 +491 B A 234 GLN 0.00 498 422 162 7.929 7.389 4.744 0.4345 0.5289 0.4949 0.2940 +492 B A 235 GLY 0.00 498 422 124 7.929 7.389 4.123 0.3958 0.5082 0.4738 0.2234 +493 B A 236 THR 0.00 498 422 182 7.929 7.389 5.029 0.4749 0.5533 0.5197 0.3410 +494 B A 237 LYS 0.00 498 422 160 7.929 7.389 4.714 0.4326 0.5241 0.4900 0.2870 +495 B A 238 VAL 0.00 498 422 129 7.929 7.389 4.213 0.3986 0.5093 0.4749 0.2315 +496 B A 239 GLU 0.00 498 422 57 7.929 7.389 2.510 0.2957 0.4497 0.4156 0.0772 +497 B A 240 ILE 0.00 498 422 0 7.929 7.389 1.000 0.1599 0.0000 0.0000 0.0000 +498 B A 241 LYS 0.00 498 422 0 7.929 7.389 1.000 0.1284 0.0000 0.0000 0.0000 diff --git a/Example/.gitkeep b/examples/RAF1_KSR1_MEK1/.gitkeep similarity index 100% rename from Example/.gitkeep rename to examples/RAF1_KSR1_MEK1/.gitkeep diff --git a/Example/RAF1_KSR1_MEK1_9f755_scores_alphafold2_multimer_v3_model_1_seed_000.json.gz b/examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_scores_alphafold2_multimer_v3_model_1_seed_000.json.gz similarity index 100% rename from Example/RAF1_KSR1_MEK1_9f755_scores_alphafold2_multimer_v3_model_1_seed_000.json.gz rename to examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_scores_alphafold2_multimer_v3_model_1_seed_000.json.gz diff --git a/Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000.pdb b/examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000.pdb similarity index 100% rename from Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000.pdb rename to examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000.pdb diff --git a/Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml b/examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml similarity index 100% rename from Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml rename to examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml diff --git a/Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt b/examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt similarity index 100% rename from Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt rename to examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt diff --git a/Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt b/examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt similarity index 100% rename from Example/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt rename to examples/RAF1_KSR1_MEK1/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt diff --git a/Example/Readme.md b/examples/RAF1_KSR1_MEK1/Readme.md similarity index 100% rename from Example/Readme.md rename to examples/RAF1_KSR1_MEK1/Readme.md diff --git a/Example/fold_aurka_0_tpx2_0_full_data_0.json b/examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_full_data_0.json similarity index 100% rename from Example/fold_aurka_0_tpx2_0_full_data_0.json rename to examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_full_data_0.json diff --git a/Example/fold_aurka_0_tpx2_0_model_0.cif b/examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0.cif similarity index 100% rename from Example/fold_aurka_0_tpx2_0_model_0.cif rename to examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0.cif diff --git a/Example/fold_aurka_0_tpx2_0_model_0_10_10.pml b/examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0_10_10.pml similarity index 100% rename from Example/fold_aurka_0_tpx2_0_model_0_10_10.pml rename to examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0_10_10.pml diff --git a/Example/fold_aurka_0_tpx2_0_model_0_10_10.txt b/examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0_10_10.txt similarity index 100% rename from Example/fold_aurka_0_tpx2_0_model_0_10_10.txt rename to examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0_10_10.txt diff --git a/Example/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt b/examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt similarity index 100% rename from Example/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt rename to examples/RAF1_KSR1_MEK1/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt diff --git a/ipsae.py b/ipsae.py index 77a62fc..ce80a22 100644 --- a/ipsae.py +++ b/ipsae.py @@ -1,3 +1,4 @@ +#!/usr/bin/env python # ipsae.py # script for calculating the ipSAE score for scoring pairwise protein-protein interactions in AlphaFold2 and AlphaFold3 models # https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 @@ -15,7 +16,12 @@ # includes support for Boltz structures and structures with nucleic acids -# It may be necessary to install numpy with the following command: +# This script is a backwards-compatible wrapper around the installable "ipsae" +# package in src/ipsae. Install the package with: +# pip install . +# after which the same interface is available as the "ipsae" console command +# or "python -m ipsae". Running this script directly still works and requires +# only numpy: # pip install numpy # Usage: @@ -27,984 +33,23 @@ # # All output files will be in same path/folder as cif or pdb file -import sys, os, math -import json -import numpy as np -np.set_printoptions(threshold=np.inf) # for printing out full numpy arrays for debugging - - -# Input and output files and parameters - -# Ensure correct usage -if len(sys.argv) < 5: - print("Usage for AF2 (PDB format):") - print(" python ipsae.py ") - print(" python ipsae.py RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb 10 15") - print("") - print("Usage for AF3 (mmCIF format):") - print(" python ipsae.py ") - print(" python ipsae.py fold_aurka_tpx2_full_data_0.json fold_aurka_tpx2_model_0.cif 10 15") - print("") - print("Usage for Boltz (PDB or mmCIF format):") - print(" python ipsae.py ") - print(" python ipsae.py ") - print(" python ipsae.py pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 15") - print(" python ipsae.py pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.pdb 10 15") - - sys.exit(1) - -pae_file_path = sys.argv[1] -pdb_path = sys.argv[2] -pae_cutoff = float(sys.argv[3]) -dist_cutoff = float(sys.argv[4]) -pae_string = str(int(pae_cutoff)) -if pae_cutoff<10: pae_string="0"+pae_string -dist_string = str(int(dist_cutoff)) -if dist_cutoff<10: dist_string="0"+dist_string - -if ".pdb" in pdb_path and pae_file_path.endswith(".json"): - pdb_stem=pdb_path.replace(".pdb","") - path_stem = f'{pdb_path.replace(".pdb","")}_{pae_string}_{dist_string}' - af2 = True - af3 = False - boltz = False - cif = False - -elif ".cif" in pdb_path and pae_file_path.endswith(".json"): - pdb_stem=pdb_path.replace(".cif","") - path_stem = f'{pdb_path.replace(".cif","")}_{pae_string}_{dist_string}' - af2 = False - af3 = True - boltz = False - cif = True - -elif ".cif" in pdb_path and pae_file_path.endswith(".npz"): # Boltz1/2 in cif format - pdb_stem=pdb_path.replace(".cif","") - path_stem = f'{pdb_path.replace(".cif","")}_{pae_string}_{dist_string}' - af2 = False - af3 = False - boltz = True - cif = True - -elif ".pdb" in pdb_path and pae_file_path.endswith(".npz"): # Boltz1/2 in pdb format - pdb_stem=pdb_path.replace(".pdb","") - path_stem = f'{pdb_path.replace(".pdb","")}_{pae_string}_{dist_string}' - af2 = False - af3 = False - boltz = True - cif = False - +import importlib +import os +import sys + +# Make the bundled package importable when this script is run from a source +# checkout without installation. Inserted first so that the src/ipsae package +# takes precedence over this script for "import ipsae". +sys.path.insert(0, os.path.join(os.path.dirname(os.path.abspath(__file__)), "src")) + +if __name__ == "ipsae": + # This file was imported as "import ipsae" (repository root on sys.path). + # Hand over to the real package in src/ipsae so that the public API and + # submodules (ipsae.api, ipsae.cli, ...) are available. + del sys.modules["ipsae"] + sys.modules["ipsae"] = importlib.import_module("ipsae") else: - print("Wrong PDB or PAE file type ", pdb_path) - sys.exit() - -file_path = path_stem + ".txt" -file2_path = path_stem + "_byres.txt" -pml_path = path_stem + ".pml" -OUT = open(file_path,'w') -PML = open(pml_path,'w') -OUT2 = open(file2_path,'w') - - - -# Define the ptm and d0 functions -def ptm_func(x,d0): - return 1.0/(1+(x/d0)**2.0) -ptm_func_vec=np.vectorize(ptm_func) # vector version - -# Define the d0 functions for numbers and arrays; minimum value = 1.0; from Yang and Skolnick, PROTEINS: Structure, Function, and Bioinformatics 57:702–710 (2004) -def calc_d0(L,pair_type): - L=float(L) - min_value=1.0 - if pair_type=='nucleic_acid': min_value=2.0 - if L>27: - d0=1.24*(L-15)**(1.0/3.0) - 1.8 - else: - d0=1.0 - return max(min_value, d0) - -def calc_d0_array(L, pair_type): - # Convert L to a NumPy array if it isn't already one (enables flexibility in input types) - # fixed 01.03.2026: now returns 1.00 instead of 1.04 for minimum value - L = np.array(L, dtype=float) - L = np.maximum(26,L) - min_value=1.0 - - if pair_type=='nucleic_acid': min_value=2.0 - - # Calculate d0 using the vectorized operation - return np.maximum(min_value, 1.24 * (L - 15) ** (1.0/3.0) - 1.8) - - -# Define the parse_atom_line function for PDB lines (by column) and mmCIF lines (split by white_space) -# parsed_line = parse_atom_line(line) -# line = "ATOM 123 CA ALA A 15 11.111 22.222 33.333 1.00 20.00 C" -def parse_pdb_atom_line(line): - atom_num = line[6:11].strip() - atom_name = line[12:16].strip() - residue_name = line[17:20].strip() - if residue_name == "LIG": return None # ligands in Boltz PDB-format files - chain_id = line[21].strip() - residue_seq_num = line[22:26].strip() - x = line[30:38].strip() - y = line[38:46].strip() - z = line[46:54].strip() - - # Convert string numbers to integers or floats as appropriate - atom_num = int(atom_num) - residue_seq_num = int(residue_seq_num) - x = float(x) - y = float(y) - z = float(z) - - return { - 'atom_num': atom_num, - 'atom_name': atom_name, - 'residue_name': residue_name, - 'chain_id': chain_id, - 'residue_seq_num': residue_seq_num, - 'x': x, - 'y': y, - 'z': z - } - -def parse_cif_atom_line(line,fielddict): - # for parsing AF3 and Boltz1/2 mmCIF files - # ligands do not have residue numbers but modified residues do. Return "None" for ligand. - # AF3 mmcif lines - # 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 - #ATOM 1294 N N . ARG A 1 159 ? 5.141 -14.096 10.526 1.00 95.62 159 A 1 - #ATOM 1295 C CA . ARG A 1 159 ? 4.186 -13.376 11.366 1.00 96.27 159 A 1 - #ATOM 1296 C C . ARG A 1 159 ? 2.976 -14.235 11.697 1.00 96.42 159 A 1 - #ATOM 1297 O O . ARG A 1 159 ? 2.654 -15.174 10.969 1.00 95.46 159 A 1 - # ... - #HETATM 1305 N N . TPO A 1 160 ? 2.328 -13.853 12.742 1.00 96.42 160 A 1 - #HETATM 1306 C CA . TPO A 1 160 ? 1.081 -14.560 13.218 1.00 96.78 160 A 1 - #HETATM 1307 C C . TPO A 1 160 ? -2.115 -11.668 12.263 1.00 96.19 160 A 1 - #HETATM 1308 O O . TPO A 1 160 ? -1.790 -11.556 11.113 1.00 95.75 160 A 1 - # ... - #HETATM 2608 P PG . ATP C 3 . ? -6.858 4.182 10.275 1.00 84.94 1 C 1 - #HETATM 2609 O O1G . ATP C 3 . ? -6.178 5.238 11.074 1.00 75.56 1 C 1 - #HETATM 2610 O O2G . ATP C 3 . ? -5.889 3.166 9.748 1.00 75.15 1 C 1 - # ... - #HETATM 2639 MG MG . MG D 4 . ? -7.262 2.709 4.825 1.00 91.47 1 D 1 - #HETATM 2640 MG MG . MG E 5 . ? -4.994 2.251 8.755 1.00 85.96 1 E 1 - - - # Boltz1 mmcif files (in non-standard order)) - #_atom_site.group_PDB - #_atom_site.id - #_atom_site.type_symbol - #_atom_site.label_atom_id - #_atom_site.label_alt_id - #_atom_site.label_comp_id - #_atom_site.label_seq_id - #_atom_site.auth_seq_id - #_atom_site.pdbx_PDB_ins_code - #_atom_site.label_asym_id - #_atom_site.Cartn_x - #_atom_site.Cartn_y - #_atom_site.Cartn_z - #_atom_site.occupancy - #_atom_site.label_entity_id - #_atom_site.auth_asym_id - #_atom_site.auth_comp_id - #_atom_site.B_iso_or_equiv - #_atom_site.pdbx_PDB_model_num - # 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 - #ATOM 2652 N N . ASN 43 43 ? B 10.83538 6.06359 18.45139 1 2 B ASN 1 1 - #ATOM 2653 C CA . ASN 43 43 ? B 10.76295 5.07366 19.53232 1 2 B ASN 1 1 - #ATOM 2654 C C . ASN 43 43 ? B 11.21770 5.64437 20.88774 1 2 B ASN 1 1 - #ATOM 2655 O O . ASN 43 43 ? B 12.06730 6.51688 20.91168 1 2 B ASN 1 1 - #ATOM 2656 C CB . ASN 43 43 ? B 11.60137 3.84778 19.19481 1 2 B ASN 1 1 - #ATOM 2657 C CG . ASN 43 43 ? B 10.96208 3.03997 18.07013 1 2 B ASN 1 1 - #ATOM 2658 O OD1 . ASN 43 43 ? B 9.79094 3.17033 17.81165 1 2 B ASN 1 1 - #ATOM 2659 N ND2 . ASN 43 43 ? B 11.77101 2.23791 17.39764 1 2 B ASN 1 1 - #HETATM 2660 P PG . ATP . 1 ? C -8.79525 6.04621 -4.99212 1 3 C ATP 1 1 - #HETATM 2661 O O1G . ATP . 1 ? C -10.01901 6.83468 -5.24825 1 3 C ATP 1 1 - #HETATM 2662 O O2G . ATP . 1 ? C -9.03047 4.56941 -4.85246 1 3 C ATP 1 1 - #HETATM 2663 O O3G . ATP . 1 ? C -7.97335 6.60305 -3.86656 1 3 C ATP 1 1 - #HETATM 2664 P PB . ATP . 1 ? C -6.63618 7.04315 -6.56073 1 3 C ATP 1 1 - #HETATM 2665 O O1B . ATP . 1 ? C -7.04640 8.36577 -7.14326 1 3 C ATP 1 1 - #HETATM 2666 O O2B . ATP . 1 ? C -5.79036 7.13926 -5.33995 1 3 C ATP 1 1 - - - linelist = line.split() - atom_num = linelist[ fielddict['id'] ] - atom_name = linelist[ fielddict['label_atom_id'] ] - residue_name = linelist[ fielddict['label_comp_id'] ] - if "auth_asym_id" in fielddict: - chain_id = linelist[ fielddict['auth_asym_id'] ] - else: - chain_id = linelist[ fielddict['label_asym_id'] ] - - residue_seq_num = linelist[ fielddict['label_seq_id'] ] - x = linelist[ fielddict['Cartn_x'] ] - y = linelist[ fielddict['Cartn_y'] ] - z = linelist[ fielddict['Cartn_z'] ] - - if residue_seq_num == ".": return None # ligand atom - - # Convert string numbers to integers or floats as appropriate - atom_num = int(atom_num) - residue_seq_num = int(residue_seq_num) - x = float(x) - y = float(y) - z = float(z) - - return { - 'atom_num': atom_num, - 'atom_name': atom_name, - 'residue_name': residue_name, - 'chain_id': chain_id, - 'residue_seq_num': residue_seq_num, - 'x': x, - 'y': y, - 'z': z - } - - - -# Function for printing out residue numbers in PyMOL scripts -def contiguous_ranges(numbers): - if not numbers: # Check if the set is empty - return - - sorted_numbers = sorted(numbers) # Sort the numbers - start = sorted_numbers[0] - end = start - ranges = [] # List to store ranges - - def format_range(start, end): - if start == end: - return f"{start}" - else: - return f"{start}-{end}" - - for number in sorted_numbers[1:]: - if number == end + 1: - end = number - else: - ranges.append(format_range(start, end)) - start = end = number - - # Append the last range after the loop - ranges.append(format_range(start, end)) - - # Join all ranges with a plus sign and print the result - string='+'.join(ranges) - return(string) - -# Initializes a nested dictionary with all values set to 0 -def init_chainpairdict_zeros(chainlist): - return {chain1: {chain2: 0 for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} - -# Initializes a nested dictionary with NumPy arrays of zeros of a specified size -def init_chainpairdict_npzeros(chainlist, arraysize): - return {chain1: {chain2: np.zeros(arraysize) for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} - -# Initializes a nested dictionary with empty sets. -def init_chainpairdict_set(chainlist): - return {chain1: {chain2: set() for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} - - -def classify_chains(chains, residue_types): - nuc_residue_set = {"DA", "DC", "DT", "DG", "A", "C", "U", "G"} - chain_types = {} - - # Get unique chains and iterate over them - _, first_idx = np.unique(chains, return_index=True) - unique_chains = chains[np.sort(first_idx)] - - for chain in unique_chains: - # Find indices where the current chain is located - indices = np.where(chains == chain)[0] - # Get the residues for these indices - chain_residues = residue_types[indices] - # Count nucleic acid residues - nuc_count = sum(residue in nuc_residue_set for residue in chain_residues) - - # Determine if the chain is a nucleic acid or protein - chain_types[chain] = 'nucleic_acid' if nuc_count > 0 else 'protein' - - return chain_types - - -# Load residues from AlphaFold PDB or mmCIF file into lists; each residue is a dictionary -# Read PDB file to get CA coordinates, chainids, and residue numbers -# Convert to np arrays, and calculate distances -residues = [] -cb_residues = [] -chains = [] -atomsitefield_num=0 -atomsitefield_dict={} # contains order of atom_site fields in mmCIF files; handles any mmCIF field order - -# For af3 and boltz: need mask to identify CA atom tokens in plddt vector and pae matrix; -# Skip ligand atom tokens and non-CA-atom tokens in PTMs (those not in residue_set) -token_mask=list() -residue_set= {"ALA", "ARG", "ASN", "ASP", "CYS", - "GLN", "GLU", "GLY", "HIS", "ILE", - "LEU", "LYS", "MET", "PHE", "PRO", - "SER", "THR", "TRP", "TYR", "VAL", - "DA", "DC", "DT", "DG", "A", "C", "U", "G"} - -nuc_residue_set = {"DA", "DC", "DT", "DG", "A", "C", "U", "G"} - -with open(pdb_path, 'r') as PDB: - for line in PDB: - - if line.startswith("_atom_site."): - line=line.strip() - (atomsite,fieldname)=line.split(".") - atomsitefield_dict[fieldname]=atomsitefield_num - atomsitefield_num += 1 - continue - - if line.startswith("ATOM") or line.startswith("HETATM"): - if cif: - atom=parse_cif_atom_line(line, atomsitefield_dict) - else: - atom=parse_pdb_atom_line(line) - if atom is None: # ligand atom - token_mask.append(0) - continue - - if atom['atom_name'] == "CA" or "C1" in atom['atom_name']: - token_mask.append(1) - residues.append({ - 'atom_num': atom['atom_num'], - 'coor': np.array([atom['x'], atom['y'], atom['z']]), - 'res': atom['residue_name'], - 'chainid': atom['chain_id'], - 'resnum': atom['residue_seq_num'], - 'residue': f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}" - }) - chains.append(atom['chain_id']) - - if atom['atom_name'] == "CB" or "C3" in atom['atom_name'] or (atom['residue_name']=="GLY" and atom['atom_name']=="CA"): - cb_residues.append({ - 'atom_num': atom['atom_num'], - 'coor': np.array([atom['x'], atom['y'], atom['z']]), - 'res': atom['residue_name'], - 'chainid': atom['chain_id'], - 'resnum': atom['residue_seq_num'], - 'residue': f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}" - }) - - # add nucleic acids and non-CA atoms in PTM residues to tokens (as 0), whether labeled as "HETATM" (af3) or as "ATOM" (boltz) - if atom['atom_name'] != "CA" and "C1" not in atom['atom_name'] and atom['residue_name'] not in residue_set: - token_mask.append(0) - -# Convert structure information to numpy arrays -numres = len(residues) -CA_atom_num= np.array([res['atom_num']-1 for res in residues]) # for AF3 atom indexing from 0 -CB_atom_num= np.array([res['atom_num']-1 for res in cb_residues]) # for AF3 atom indexing from 0 -coordinates = np.array([res['coor'] for res in cb_residues]) -chains = np.array(chains) - -_, first_idx = np.unique(chains, return_index=True) -unique_chains = chains[np.sort(first_idx)] -token_array=np.array(token_mask) -ntokens=np.sum(token_array) -residue_types=np.array([res['res'] for res in residues]) - -# chain types (nucleic acid (NA) or protein) and chain_pair_types ('nucleic_acid' if either chain is NA) for d0 calculation -# arbitrarily setting d0 to 2.0 for NA/protein or NA/NA chain pairs (approximately 21 base pairs) -d0_nucleic_acid=2.0 -chain_dict = classify_chains(chains, residue_types) -chain_pair_type = init_chainpairdict_zeros(unique_chains) -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1==chain2: continue - if chain_dict[chain1] == 'nucleic_acid' or chain_dict[chain2] == 'nucleic_acid': - chain_pair_type[chain1][chain2]='nucleic_acid' - else: - chain_pair_type[chain1][chain2]='protein' - -# Calculate distance matrix using NumPy broadcasting -distances = np.sqrt(((coordinates[:, np.newaxis, :] - coordinates[np.newaxis, :, :])**2).sum(axis=2)) - -# Load AF2, AF3, or BOLTZ data and extract plddt and pae_matrix (and ptm_matrix if available) -if af2: - - if os.path.exists(pae_file_path): - if pae_file_path.endswith('.pkl'): - data = np.load(pae_file_path, allow_pickle=True) - else: - with open(pae_file_path, 'r') as file: - data = json.load(file) - - if 'iptm' in data: iptm_af2 = float(data['iptm']) - else: iptm_af2=-1.0 - if 'ptm' in data: ptm_af2 = float(data['ptm']) - else: ptm_af2=-1.0 - - if 'plddt' in data: - plddt = np.array(data['plddt']) - cb_plddt = np.array(data['plddt']) # for pDockQ - else: - plddt = np.zeros(numres) - cb_plddt = np.zeros(numres) - - if 'pae' in data: - pae_matrix = np.array(data['pae']) - elif 'predicted_aligned_error' in data: - pae_matrix=np.array(data['predicted_aligned_error']) - - else: - print("AF2 PAE file does not exist: ", pae_file_path) - sys.exit() - -if boltz: - # Boltz filenames: - # AURKA_TPX2_model_0.cif - # confidence_AURKA_TPX2_model_0.json - # pae_AURKA_TPX2_model_0.npz - # plddt_AURKA_TPX2_model_0.npz - - - plddt_file_path=pae_file_path.replace("pae","plddt") - if os.path.exists(plddt_file_path): - data_plddt = np.load(plddt_file_path) - - raw_plddt = data_plddt['plddt'] - # Only multiply by 100 if the max value is <= 1.0 (meaning it's normalized) - if np.max(raw_plddt) <= 1.0: - plddt_boltz = np.array(100.0 * raw_plddt) - else: - plddt_boltz = np.array(raw_plddt) - - plddt = plddt_boltz[np.ix_(token_array.astype(bool))] - cb_plddt = plddt_boltz[np.ix_(token_array.astype(bool))] - else: - plddt = np.zeros(ntokens) - cb_plddt = np.zeros(ntokens) - - if os.path.exists(pae_file_path): - data_pae = np.load(pae_file_path) - pae_matrix_boltz=np.array(data_pae['pae']) - pae_matrix = pae_matrix_boltz[np.ix_(token_array.astype(bool), token_array.astype(bool))] - - else: - print("Boltz PAE file does not exist: ", pae_file_path) - sys.exit() - - summary_file_path=pae_file_path.replace("pae","confidence") - summary_file_path=summary_file_path.replace(".npz",".json") - iptm_boltz= {chain1: {chain2: 0 for chain2 in unique_chains if chain1 != chain2} for chain1 in unique_chains} - if os.path.exists(summary_file_path): - with open(summary_file_path, 'r') as file: - data_summary = json.load(file) - - if 'pair_chains_iptm' in data_summary: - boltz_chain_pair_iptm_data=data_summary['pair_chains_iptm'] - else: - # Boltz missing key fallback - print(f"Warning: 'pair_chains_iptm' key not found in {summary_file_path}. ipTM scores will be 0.") - boltz_chain_pair_iptm_data = {} - - - boltz_chain_pair_iptm_data=data_summary['pair_chains_iptm'] - for nchain1, chain1 in enumerate(unique_chains): - for nchain2, chain2 in enumerate(unique_chains): - if chain1 == chain2: continue - iptm_boltz[chain1][chain2]=boltz_chain_pair_iptm_data[str(nchain1)][str(nchain2)] - else: - print("Boltz summary file does not exist: ", summary_file_path) - -if af3: - # Example Alphafold3 server filenames - # fold_aurka_0_tpx2_0_full_data_0.json - # fold_aurka_0_tpx2_0_summary_confidences_0.json - # fold_aurka_0_tpx2_0_model_0.cif - # Example AlphaFold3 downloadable code filenames - # confidences.json - # summary_confidences.json - # model1.cif - if os.path.exists(pae_file_path): - with open(pae_file_path, 'r') as file: - data = json.load(file) - else: - print("AF3 PAE file does not exist: ", pae_file_path) - sys.exit() - - if "atom_plddts" in data: - atom_plddts=np.array(data['atom_plddts']) - plddt=atom_plddts[CA_atom_num] # pull out residue plddts from Calpha atoms - cb_plddt=atom_plddts[CB_atom_num] # pull out residue plddts from Cbeta atoms for pDockQ - else: - plddt = np.zeros(numres) - cb_plddt = np.zeros(numres) - - # Get pairwise residue PAE matrix by identifying one token per protein residue. - # Modified residues have separate tokens for each atom, so need to pull out Calpha atom as token - # Skip ligands - if 'pae' in data: - pae_matrix_af3 = np.array(data['pae']) - else: - print("no PAE data in AF3 json file; quitting") - sys.exit() - - # Set pae_matrix for AF3 from subset of full PAE matrix from json file - token_array=np.array(token_mask) - pae_matrix = pae_matrix_af3[np.ix_(token_array.astype(bool), token_array.astype(bool))] - # Get iptm matrix from AF3 summary_confidences file - iptm_af3= {chain1: {chain2: 0 for chain2 in unique_chains if chain1 != chain2} for chain1 in unique_chains} - - summary_file_path = None - if "confidences" in pae_file_path: - summary_file_path = pae_file_path.replace("confidences", "summary_confidences") - elif "full_data" in pae_file_path: - summary_file_path = pae_file_path.replace("full_data", "summary_confidences") - - if summary_file_path is not None and os.path.exists(summary_file_path): - with open(summary_file_path,'r') as file: - data_summary=json.load(file) - af3_chain_pair_iptm_data=data_summary['chain_pair_iptm'] - for nchain1, chain1 in enumerate(unique_chains): - for nchain2, chain2 in enumerate(unique_chains): - if chain1 == chain2: continue - iptm_af3[chain1][chain2]=af3_chain_pair_iptm_data[nchain1][nchain2] - else: - print("AF3 summary file does not exist: ", summary_file_path) - - -# Compute chain-pair-specific interchain PTM and PAE, count valid pairs, and count unique residues -# First, create dictionaries of appropriate size: top keys are chain1 and chain2 where chain1 != chain2 -# Nomenclature: -# iptm_d0chn = calculate iptm from PAEs with no PAE cutoff; d0 = numres in chain pair = len(chain1) + len(chain2) -# ipsae_d0chn = calculate ipsae from PAEs with PAE cutoff; d0 = numres in chain pair = len(chain1) + len(chain2) -# ipsae_d0dom = calculate ipsae from PAEs with PAE cutoff; d0 from number of residues in chain1 and chain2 that have interchain PAEB is different from B->A) -# ipsae_d0res_max = maximum of A->B and B->A value -# ipsae_d0res_asymres = identify of residue that provides each asym maximum -# ipsae_d0res_maxres = identify of residue that provides each maximum over both chains -# -# n0num = number of residues in whole complex provided by AF2 model -# n0chn = number of residues in chain pair = len(chain1) + len(chain2) -# n0dom = number of residues in chain pair that have good PAE values (0: - nres=len(list(pDockQ_unique_residues[chain1][chain2])) - mean_plddt= cb_plddt[ list(pDockQ_unique_residues[chain1][chain2])].mean() - x=mean_plddt*math.log10(npairs) - pDockQ[chain1][chain2]= 0.724 / (1 + math.exp(-0.052*(x-152.611)))+0.018 - else: - mean_plddt=0.0 - x=0.0 - pDockQ[chain1][chain2]=0.0 - nres=0 - -# pDockQ2 - -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - npairs=0 - sum=0.0 - for i in range(numres): - if chains[i] != chain1: - continue - valid_pairs = (chains==chain2) & (distances[i] <= pDockQ_cutoff) - if valid_pairs.any(): - npairs += np.sum(valid_pairs) - pae_list=pae_matrix[i][valid_pairs] - pae_list_ptm=ptm_func_vec(pae_list,10.0) - sum += pae_list_ptm.sum() - - if npairs>0: - nres=len(list(pDockQ_unique_residues[chain1][chain2])) - mean_plddt= cb_plddt[ list(pDockQ_unique_residues[chain1][chain2])].mean() - mean_ptm = sum/npairs - x=mean_plddt*mean_ptm - pDockQ2[chain1][chain2]= 1.31 / (1 + math.exp(-0.075*(x-84.733)))+0.005 - else: - mean_plddt=0.0 - x=0.0 - nres=0 - pDockQ2[chain1][chain2]=0.0 - -# LIS - -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1==chain2: continue - - mask = (chains[:, None] == chain1) & (chains[None, :] == chain2) # Select residues for (chain1, chain2) - selected_pae = pae_matrix[mask] # Get PAE values for this pair - - if selected_pae.size > 0: # Ensure we have values - valid_pae = selected_pae[selected_pae < 12] # Apply the threshold - if valid_pae.size > 0: - scores = (12 - valid_pae) / 12 # Compute scores - avg_score = np.mean(scores) # Average score for (chain1, chain2) - LIS[chain1][chain2] = avg_score - else: - LIS[chain1][chain2] = 0.0 # No valid values - else: - LIS[chain1][chain2]=0.0 - - - -# calculate ipTM/ipSAE with and without PAE cutoff - -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - - n0chn[chain1][chain2]=np.sum( chains==chain1) + np.sum(chains==chain2) # total number of residues in chain1 and chain2 - d0chn[chain1][chain2]=calc_d0(n0chn[chain1][chain2], chain_pair_type[chain1][chain2]) - ptm_matrix_d0chn=np.zeros((numres,numres)) - ptm_matrix_d0chn=ptm_func_vec(pae_matrix,d0chn[chain1][chain2]) - - valid_pairs_iptm = (chains == chain2) - valid_pairs_matrix = np.outer(chains == chain1, chains == chain2) & (pae_matrix < pae_cutoff) - - for i in range(numres): - - - if chains[i] != chain1: - continue - - valid_pairs_ipsae = valid_pairs_matrix[i] # row for residue i of chain1 - iptm_d0chn_byres[chain1][chain2][i] = ptm_matrix_d0chn[i, valid_pairs_iptm].mean() if valid_pairs_iptm.any() else 0.0 - ipsae_d0chn_byres[chain1][chain2][i] = ptm_matrix_d0chn[i, valid_pairs_ipsae].mean() if valid_pairs_ipsae.any() else 0.0 - - # Track unique residues contributing to the IPSAE for chain1,chain2 - valid_pair_counts[chain1][chain2] += np.sum(valid_pairs_ipsae) - if valid_pairs_ipsae.any(): - iresnum=residues[i]['resnum'] - unique_residues_chain1[chain1][chain2].add(iresnum) - for j in np.where(valid_pairs_ipsae)[0]: - jresnum=residues[j]['resnum'] - unique_residues_chain2[chain1][chain2].add(jresnum) - - # Track unique residues contributing to iptm in interface - valid_pairs = (chains == chain2) & (pae_matrix[i] < pae_cutoff) & (distances[i] < dist_cutoff) - dist_valid_pair_counts[chain1][chain2] += np.sum(valid_pairs) - - # Track unique residues contributing to the IPTM - if valid_pairs.any(): - iresnum=residues[i]['resnum'] - dist_unique_residues_chain1[chain1][chain2].add(iresnum) - for j in np.where(valid_pairs)[0]: - jresnum=residues[j]['resnum'] - dist_unique_residues_chain2[chain1][chain2].add(jresnum) - -OUT2.write("i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE \n") -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - residues_1 = len(unique_residues_chain1[chain1][chain2]) - residues_2 = len(unique_residues_chain2[chain1][chain2]) - n0dom[chain1][chain2] = residues_1+residues_2 - d0dom[chain1][chain2] = calc_d0(n0dom[chain1][chain2], chain_pair_type[chain1][chain2]) - - ptm_matrix_d0dom = np.zeros((numres,numres)) - ptm_matrix_d0dom = ptm_func_vec(pae_matrix,d0dom[chain1][chain2]) - - valid_pairs_matrix = np.outer(chains == chain1, chains == chain2) & (pae_matrix < pae_cutoff) - - # Assuming valid_pairs_matrix is already defined - n0res_byres_all = np.sum(valid_pairs_matrix, axis=1) - d0res_byres_all = calc_d0_array(n0res_byres_all, chain_pair_type[chain1][chain2]) - - n0res_byres[chain1][chain2] = n0res_byres_all - d0res_byres[chain1][chain2] = d0res_byres_all - - for i in range(numres): - if chains[i] != chain1: - continue - valid_pairs = valid_pairs_matrix[i] - ipsae_d0dom_byres[chain1][chain2][i] = ptm_matrix_d0dom[i, valid_pairs].mean() if valid_pairs.any() else 0.0 - - ptm_row_d0res=np.zeros((numres)) - ptm_row_d0res=ptm_func_vec(pae_matrix[i], d0res_byres[chain1][chain2][i]) - ipsae_d0res_byres[chain1][chain2][i] = ptm_row_d0res[valid_pairs].mean() if valid_pairs.any() else 0.0 - - outstring = f'{i+1:<4d} ' + ( - f'{chain1:4} ' - f'{chain2:4} ' - f'{residues[i]["resnum"]:4d} ' - f'{residues[i]["res"]:3} ' - f'{plddt[i]:8.2f} ' - f'{int(n0chn[chain1][chain2]):5d} ' - f'{int(n0dom[chain1][chain2]):5d} ' - f'{int(n0res_byres[chain1][chain2][i]):5d} ' - f'{d0chn[chain1][chain2]:8.3f} ' - f'{d0dom[chain1][chain2]:8.3f} ' - f'{d0res_byres[chain1][chain2][i]:8.3f} ' - f'{iptm_d0chn_byres[chain1][chain2][i]:8.4f} ' - f'{ipsae_d0chn_byres[chain1][chain2][i]:8.4f} ' - f'{ipsae_d0dom_byres[chain1][chain2][i]:8.4f} ' - f'{ipsae_d0res_byres[chain1][chain2][i]:8.4f}\n' - ) - OUT2.write(outstring) - -# Compute interchain ipTM and ipSAE for each chain pair -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 == chain2: - continue - - interchain_values = iptm_d0chn_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - iptm_d0chn_asym[chain1][chain2] = interchain_values[max_index] - iptm_d0chn_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - - interchain_values = ipsae_d0chn_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - ipsae_d0chn_asym[chain1][chain2] = interchain_values[max_index] - ipsae_d0chn_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - - interchain_values = ipsae_d0dom_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - ipsae_d0dom_asym[chain1][chain2] = interchain_values[max_index] - ipsae_d0dom_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - - interchain_values = ipsae_d0res_byres[chain1][chain2] - max_index = np.argmax(interchain_values) - ipsae_d0res_asym[chain1][chain2] = interchain_values[max_index] - ipsae_d0res_asymres[chain1][chain2] = residues[max_index]['residue'] if max_index is not None else "None" - n0res[chain1][chain2]=n0res_byres[chain1][chain2][max_index] - d0res[chain1][chain2]=d0res_byres[chain1][chain2][max_index] - - # pick maximum value for each chain pair for each iptm/ipsae type - if chain1 > chain2: - maxvalue=max(iptm_d0chn_asym[chain1][chain2], iptm_d0chn_asym[chain2][chain1]) - if maxvalue==iptm_d0chn_asym[chain1][chain2]: maxres=iptm_d0chn_asymres[chain1][chain2] - else: maxres=iptm_d0chn_asymres[chain2][chain1] - iptm_d0chn_max[chain1][chain2]=maxvalue - iptm_d0chn_maxres[chain1][chain2]=maxres - iptm_d0chn_max[chain2][chain1]=maxvalue - iptm_d0chn_maxres[chain2][chain1]=maxres - - maxvalue=max(ipsae_d0chn_asym[chain1][chain2], ipsae_d0chn_asym[chain2][chain1]) - if maxvalue==ipsae_d0chn_asym[chain1][chain2]: maxres=ipsae_d0chn_asymres[chain1][chain2] - else: maxres=ipsae_d0chn_asymres[chain2][chain1] - ipsae_d0chn_max[chain1][chain2]=maxvalue - ipsae_d0chn_maxres[chain1][chain2]=maxres - ipsae_d0chn_max[chain2][chain1]=maxvalue - ipsae_d0chn_maxres[chain2][chain1]=maxres - - maxvalue=max(ipsae_d0dom_asym[chain1][chain2], ipsae_d0dom_asym[chain2][chain1]) - if maxvalue==ipsae_d0dom_asym[chain1][chain2]: - maxres=ipsae_d0dom_asymres[chain1][chain2] - maxn0=n0dom[chain1][chain2] - maxd0=d0dom[chain1][chain2] - else: - maxres=ipsae_d0dom_asymres[chain2][chain1] - maxn0=n0dom[chain2][chain1] - maxd0=d0dom[chain2][chain1] - ipsae_d0dom_max[chain1][chain2]=maxvalue - ipsae_d0dom_maxres[chain1][chain2]=maxres - ipsae_d0dom_max[chain2][chain1]=maxvalue - ipsae_d0dom_maxres[chain2][chain1]=maxres - n0dom_max[chain1][chain2]=maxn0 - n0dom_max[chain2][chain1]=maxn0 - d0dom_max[chain1][chain2]=maxd0 - d0dom_max[chain2][chain1]=maxd0 - - maxvalue=max(ipsae_d0res_asym[chain1][chain2], ipsae_d0res_asym[chain2][chain1]) - if maxvalue==ipsae_d0res_asym[chain1][chain2]: - maxres=ipsae_d0res_asymres[chain1][chain2] - maxn0=n0res[chain1][chain2] - maxd0=d0res[chain1][chain2] - else: - maxres=ipsae_d0res_asymres[chain2][chain1] - maxn0=n0res[chain2][chain1] - maxd0=d0res[chain2][chain1] - ipsae_d0res_max[chain1][chain2]=maxvalue - ipsae_d0res_maxres[chain1][chain2]=maxres - ipsae_d0res_max[chain2][chain1]=maxvalue - ipsae_d0res_maxres[chain2][chain1]=maxres - n0res_max[chain1][chain2]=maxn0 - n0res_max[chain2][chain1]=maxn0 - d0res_max[chain1][chain2]=maxd0 - d0res_max[chain2][chain1]=maxd0 - - -chaincolor={'A':'magenta', 'B':'marine', 'C':'lime', 'D':'orange', - 'E':'yellow', 'F':'cyan', 'G':'lightorange', 'H':'pink', - 'I':'deepteal', 'J':'forest', 'K':'lightblue', 'L':'slate', - 'M':'violet', 'N':'arsenic', 'O':'iodine', 'P':'silver', - 'Q':'red', 'R':'sulfur', 'S':'purple', 'T':'olive', - 'U':'palegreen', 'V':'green', 'W':'blue', 'X':'palecyan', - 'Y':'limon', 'Z':'chocolate'} - -chainpairs=set() -for chain1 in unique_chains: - for chain2 in unique_chains: - if chain1 >= chain2: continue - chainpairs.add(chain1 + "-" + chain2) - -OUT.write("\nChn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model\n") -PML.write("# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model\n") -for pair in sorted(chainpairs): - (chain_a, chain_b) = pair.split("-") - pair1 = (chain_a, chain_b) - pair2 = (chain_b, chain_a) - for pair in (pair1, pair2): - chain1=pair[0] - chain2=pair[1] - - if chain1 in chaincolor: - color1=chaincolor[chain1] - else: - color1='magenta' - - if chain2 in chaincolor: - color2=chaincolor[chain2] - else: - color2='marine' - - residues_1 = len(unique_residues_chain1[chain1][chain2]) - residues_2 = len(unique_residues_chain2[chain1][chain2]) - dist_residues_1 = len(dist_unique_residues_chain1[chain1][chain2]) - dist_residues_2 = len(dist_unique_residues_chain2[chain1][chain2]) - pairs = valid_pair_counts[chain1][chain2] - dist_pairs = dist_valid_pair_counts[chain1][chain2] - if af2: iptm_af = iptm_af2 # same for all chain pairs in entry - if af3: iptm_af = iptm_af3[chain1][chain2] # symmetric value for each chain pair - if boltz: iptm_af=iptm_boltz[chain1][chain2] - - outstring=f'{chain1} {chain2} {pae_string:3} {dist_string:3} {"asym":5} ' + ( - f'{ipsae_d0res_asym[chain1][chain2]:8.6f} ' - f'{ipsae_d0chn_asym[chain1][chain2]:8.6f} ' - f'{ipsae_d0dom_asym[chain1][chain2]:8.6f} ' - f'{iptm_af:5.3f} ' - f'{iptm_d0chn_asym[chain1][chain2]:8.6f} ' - f'{pDockQ[chain1][chain2]:8.4f} ' - f'{pDockQ2[chain1][chain2]:8.4f} ' - f'{LIS[chain1][chain2]:8.4f} ' - f'{int(n0res[chain1][chain2]):5d} ' - f'{int(n0chn[chain1][chain2]):5d} ' - f'{int(n0dom[chain1][chain2]):5d} ' - f'{d0res[chain1][chain2]:6.2f} ' - f'{d0chn[chain1][chain2]:6.2f} ' - f'{d0dom[chain1][chain2]:6.2f} ' - f'{residues_1:5d} ' - f'{residues_2:5d} ' - f'{dist_residues_1:5d} ' - f'{dist_residues_2:5d} ' - f'{pdb_stem}\n') - OUT.write(outstring) - PML.write("# " + outstring) - if chain1 > chain2: - residues_1 = max(len(unique_residues_chain2[chain1][chain2]), len(unique_residues_chain1[chain2][chain1])) - residues_2 = max(len(unique_residues_chain1[chain1][chain2]), len(unique_residues_chain2[chain2][chain1])) - dist_residues_1 = max(len(dist_unique_residues_chain2[chain1][chain2]), len(dist_unique_residues_chain1[chain2][chain1])) - dist_residues_2 = max(len(dist_unique_residues_chain1[chain1][chain2]), len(dist_unique_residues_chain2[chain2][chain1])) - - iptm_af_value=iptm_af - pDockQ2_value=max(pDockQ2[chain1][chain2], pDockQ2[chain2][chain1]) - if boltz: - iptm_af_value=max(iptm_boltz[chain1][chain2], iptm_boltz[chain2][chain1]) - - - LIS_Score=(LIS[chain1][chain2]+LIS[chain2][chain1])/2.0 - outstring=f'{chain2} {chain1} {pae_string:3} {dist_string:3} {"max":5} ' + ( - f'{ipsae_d0res_max[chain1][chain2]:8.6f} ' - f'{ipsae_d0chn_max[chain1][chain2]:8.6f} ' - f'{ipsae_d0dom_max[chain1][chain2]:8.6f} ' - f'{iptm_af_value:5.3f} ' - f'{iptm_d0chn_max[chain1][chain2]:8.6f} ' - f'{pDockQ[chain1][chain2]:8.4f} ' - f'{pDockQ2_value:8.4f} ' - f'{LIS_Score:8.4f} ' - f'{int(n0res_max[chain1][chain2]):5d} ' - f'{int(n0chn[chain1][chain2]):5d} ' - f'{int(n0dom_max[chain1][chain2]):5d} ' - f'{d0res_max[chain1][chain2]:6.2f} ' - f'{d0chn[chain1][chain2]:6.2f} ' - f'{d0dom_max[chain1][chain2]:6.2f} ' - f'{residues_1:5d} ' - f'{residues_2:5d} ' - f'{dist_residues_1:5d} ' - f'{dist_residues_2:5d} ' - f'{pdb_stem}\n') - OUT.write(outstring) - PML.write("# " + outstring) + from ipsae.cli import main # noqa: E402 - chain_pair= f'color_{chain1}_{chain2}' - chain1_residues = f'chain {chain1} and resi {contiguous_ranges(unique_residues_chain1[chain1][chain2])}' - chain2_residues = f'chain {chain2} and resi {contiguous_ranges(unique_residues_chain2[chain1][chain2])}' - PML.write(f'alias {chain_pair}, color gray80, all; color {color1}, {chain1_residues}; color {color2}, {chain2_residues}\n\n') - OUT.write("\n") +if __name__ == "__main__": + sys.exit(main()) diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..4047e23 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,50 @@ +[build-system] +requires = ["setuptools>=61"] +build-backend = "setuptools.build_meta" + +[project] +name = "ipsae" +version = "4.1.0" +description = "ipSAE: scoring pairwise protein-protein interactions in AlphaFold and Boltz structure predictions" +readme = "README.md" +requires-python = ">=3.8" +license = { text = "MIT" } +authors = [ + { name = "Roland L. Dunbrack Jr." }, + { name = "Colby T. Ford" }, +] +keywords = [ + "alphafold", + "boltz", + "ipsae", + "iptm", + "pae", + "protein-protein interaction", + "structural biology", +] +classifiers = [ + "Intended Audience :: Science/Research", + "License :: OSI Approved :: MIT License", + "Operating System :: OS Independent", + "Programming Language :: Python :: 3", + "Topic :: Scientific/Engineering :: Bio-Informatics", +] +dependencies = [ + "numpy>=1.20", +] + +[project.optional-dependencies] +test = ["pytest"] + +[project.urls] +Homepage = "https://github.com/DunbrackLab/IPSAE" +Paper = "https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2" + +[project.scripts] +ipsae = "ipsae.cli:main" + +[tool.setuptools.packages.find] +where = ["src"] + +[tool.pytest.ini_options] +testpaths = ["tests"] diff --git a/src/ipsae/__init__.py b/src/ipsae/__init__.py new file mode 100644 index 0000000..b71b5c4 --- /dev/null +++ b/src/ipsae/__init__.py @@ -0,0 +1,54 @@ +"""ipsae: scoring pairwise protein-protein interactions in AlphaFold2, AlphaFold3, and Boltz models. + +Calculates the ipSAE score (Dunbrack, https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2) +as well as: + pDockQ: Bryant, Pozotti, and Elofsson. https://www.nature.com/articles/s41467-022-28865-w + pDockQ2: Zhu, Shenoy, Kundrotas, Elofsson. https://academic.oup.com/bioinformatics/article/39/7/btad424/7219714 + LIS: Kim, Hu, Comjean, Rodiger, Mohr, Perrimon. https://www.biorxiv.org/content/10.1101/2024.02.19.580970v1 + +Original script by Roland Dunbrack, Fox Chase Cancer Center. +MIT license: can be modified and redistributed for non-commercial and +commercial use, as long as this information is reproduced. + +Includes support for Boltz structures and structures with nucleic acids. + +Basic usage:: + + import ipsae + + result = ipsae.score_interactions("model_scores.json", "model.pdb", pae_cutoff=10, dist_cutoff=10) + for record in result.chain_pairs: # one dict per output row + print(record["Chn1"], record["Chn2"], record["Type"], record["ipSAE"]) + result.get_score("A", "B", metric="ipSAE") # single max score for a chain pair + result.write_outputs() # classic .txt, _byres.txt, and .pml files + result.to_csv() # chain-pair scores as CSV +""" + +__version__ = "4.1.0" + +from .api import IPSAEResult, detect_model_type, score_interactions +from .confidence import ConfidenceData, load_confidence +from .parsers import Structure, load_structure +from .scoring import ( + ScoreResults, + calc_d0, + calc_d0_array, + compute_scores, + ptm_func, +) + +__all__ = [ + "__version__", + "score_interactions", + "IPSAEResult", + "detect_model_type", + "load_structure", + "Structure", + "load_confidence", + "ConfidenceData", + "compute_scores", + "ScoreResults", + "ptm_func", + "calc_d0", + "calc_d0_array", +] diff --git a/src/ipsae/__main__.py b/src/ipsae/__main__.py new file mode 100644 index 0000000..14eaf4c --- /dev/null +++ b/src/ipsae/__main__.py @@ -0,0 +1,8 @@ +"""Allow running the package with ``python -m ipsae``.""" + +import sys + +from .cli import main + +if __name__ == "__main__": + sys.exit(main()) diff --git a/src/ipsae/api.py b/src/ipsae/api.py new file mode 100644 index 0000000..a966e0b --- /dev/null +++ b/src/ipsae/api.py @@ -0,0 +1,189 @@ +# api.py +# High-level programmatic interface for the ipsae package. +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +from dataclasses import dataclass, field +from typing import Dict, List, Optional + +from .confidence import ConfidenceData, load_confidence +from .outputs import ( + build_chain_pair_groups, + build_residue_records, + write_byres_file, + write_csv_file, + write_pair_scores_file, + write_pml_file, +) +from .parsers import Structure, load_structure +from .scoring import ScoreResults, compute_scores + + +def detect_model_type(pae_file, structure_file): + """Detect the prediction software from the file extensions. + + Returns (model_type, file_format) where model_type is 'af2', 'af3', or + 'boltz' and file_format is 'pdb' or 'cif'. Gzip-compressed JSON PAE files + (``.json.gz``) and AF2 pickle files (``.pkl``) are also recognized. + """ + pae_is_json = pae_file.endswith(".json") or pae_file.endswith(".json.gz") + + if ".pdb" in structure_file and (pae_is_json or pae_file.endswith(".pkl")): + return "af2", "pdb" + elif ".cif" in structure_file and pae_is_json: + return "af3", "cif" + elif ".cif" in structure_file and pae_file.endswith(".npz"): # Boltz1/2 in cif format + return "boltz", "cif" + elif ".pdb" in structure_file and pae_file.endswith(".npz"): # Boltz1/2 in pdb format + return "boltz", "pdb" + raise ValueError(f"Wrong PDB or PAE file type: {structure_file} / {pae_file}") + + +def cutoff_string(cutoff): + """Format a cutoff for file names and output columns (zero-padded below 10).""" + string = str(int(cutoff)) + if cutoff < 10: + string = "0" + string + return string + + +@dataclass +class IPSAEResult: + """Scores for one model, with programmatic access and file writers.""" + + structure: Structure + confidence: ConfidenceData + scores: ScoreResults + pae_file: str + structure_file: str + pae_cutoff: float + dist_cutoff: float + model_type: str + pdb_stem: str + path_stem: str + pae_string: str + dist_string: str + _groups: Optional[List] = field(default=None, repr=False) + + def _chain_pair_groups(self): + if self._groups is None: + self._groups = build_chain_pair_groups( + self.structure, self.confidence, self.scores, + self.pae_string, self.dist_string, self.pdb_stem) + return self._groups + + @property + def chain_pairs(self) -> List[Dict]: + """Chain-pair score records (dicts), one per output row (asym A->B, asym B->A, max).""" + records = [] + for group in self._chain_pair_groups(): + for rec in group: + records.append({key: value for key, value in rec.items() if not key.startswith("_")}) + return records + + @property + def residues(self) -> List[Dict]: + """By-residue score records (dicts), in the order of the _byres.txt file.""" + return build_residue_records(self.structure, self.confidence, self.scores) + + def get_score(self, chain1, chain2, metric="ipSAE", score_type="max"): + """Return a single score for a chain pair. + + ``metric`` is one of 'ipSAE', 'ipSAE_d0chn', 'ipSAE_d0dom', 'ipTM_af', + 'ipTM_d0chn', 'pDockQ', 'pDockQ2', or 'LIS'; ``score_type`` is 'asym' + (chain1 aligned, chain2 scored) or 'max' (maximum over both directions). + """ + for rec in self.chain_pairs: + if rec["Type"] != score_type: + continue + if score_type == "max" and {rec["Chn1"], rec["Chn2"]} != {str(chain1), str(chain2)}: + continue + if score_type == "asym" and (rec["Chn1"], rec["Chn2"]) != (str(chain1), str(chain2)): + continue + if metric not in rec: + raise KeyError(f"Unknown metric: {metric}; choose from " + "ipSAE, ipSAE_d0chn, ipSAE_d0dom, ipTM_af, ipTM_d0chn, pDockQ, pDockQ2, LIS") + return rec[metric] + raise KeyError(f"No {score_type} scores for chain pair {chain1}/{chain2}") + + def write_outputs(self, output_stem=None, byres=True, pml=True): + """Write the chain-pair score file (.txt), by-residue file (_byres.txt), + and PyMOL script (.pml). Returns a dict of the written file paths.""" + stem = output_stem if output_stem is not None else self.path_stem + groups = self._chain_pair_groups() + paths = {"scores": stem + ".txt"} + write_pair_scores_file(groups, paths["scores"]) + if pml: + paths["pml"] = stem + ".pml" + write_pml_file(groups, paths["pml"]) + if byres: + paths["byres"] = stem + "_byres.txt" + write_byres_file(self.structure, self.confidence, self.scores, paths["byres"]) + return paths + + def to_csv(self, csv_path=None): + """Write the chain-pair scores to a CSV file and return its path.""" + if csv_path is None: + csv_path = self.path_stem + ".csv" + write_csv_file(self._chain_pair_groups(), csv_path) + return csv_path + + +def score_interactions(pae_file, structure_file, pae_cutoff=10.0, dist_cutoff=10.0, model_type=None): + """Score all pairwise chain-chain interactions of an AF2/AF3/Boltz model. + + Parameters + ---------- + pae_file : str + PAE file: AF2 scores ``.json``/``.json.gz``/``.pkl``, AF3 + full-data/confidences ``.json``/``.json.gz``, or Boltz ``pae_*.npz``. + structure_file : str + Model coordinates: ``.pdb`` (AF2/Boltz) or ``.cif`` (AF3/Boltz). + pae_cutoff : float + PAE cutoff (Angstroms) for the ipSAE aligned-residue pair selection. + dist_cutoff : float + CA-CA distance cutoff (Angstroms) for interface residue counts. + model_type : str, optional + 'af2', 'af3', or 'boltz'; detected from the file extensions if omitted. + + Returns + ------- + IPSAEResult + """ + if model_type is None: + model_type, file_format = detect_model_type(pae_file, structure_file) + else: + _, file_format = detect_model_type(pae_file, structure_file) + + pae_cutoff = float(pae_cutoff) + dist_cutoff = float(dist_cutoff) + pae_string = cutoff_string(pae_cutoff) + dist_string = cutoff_string(dist_cutoff) + + if file_format == "pdb": + pdb_stem = structure_file.replace(".pdb", "") + else: + pdb_stem = structure_file.replace(".cif", "") + path_stem = f'{pdb_stem}_{pae_string}_{dist_string}' + + structure = load_structure(structure_file, file_format) + confidence = load_confidence(pae_file, structure, model_type) + scores = compute_scores(structure, confidence, pae_cutoff, dist_cutoff) + + return IPSAEResult( + structure=structure, + confidence=confidence, + scores=scores, + pae_file=pae_file, + structure_file=structure_file, + pae_cutoff=pae_cutoff, + dist_cutoff=dist_cutoff, + model_type=model_type, + pdb_stem=pdb_stem, + path_stem=path_stem, + pae_string=pae_string, + dist_string=dist_string, + ) diff --git a/src/ipsae/cli.py b/src/ipsae/cli.py new file mode 100644 index 0000000..648db6c --- /dev/null +++ b/src/ipsae/cli.py @@ -0,0 +1,89 @@ +# cli.py +# Command-line interface for the ipsae package. The interface is +# backwards-compatible with the original ipsae.py script: +# +# ipsae +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +import sys + +from . import __version__ +from .api import score_interactions + +USAGE = """Usage for AF2 (PDB format): + ipsae + ipsae RAF1_KSR1_scores_rank_001_alphafold2_multimer_v3_model_4_seed_003.json RAF1_KSR1_unrelaxed_rank_001_alphafold2_multimer_v3_model_4_seed_003.pdb 10 15 + +Usage for AF3 (mmCIF format): + ipsae + ipsae fold_aurka_tpx2_full_data_0.json fold_aurka_tpx2_model_0.cif 10 15 + +Usage for Boltz (PDB or mmCIF format): + ipsae + ipsae + ipsae pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.cif 10 15 + ipsae pae_AURKA_TPX2_model_0.npz AURKA_TPX2_model_0.pdb 10 15 + +Options: + --csv also write the chain-pair scores as a CSV file + --version print the ipsae version and exit + -h, --help print this message and exit + +All output files are written next to the cif/pdb file. The same interface is +available as "python -m ipsae" and through the legacy "python ipsae.py" script. +""" + + +def main(argv=None): + """Console entry point; returns a process exit code.""" + if argv is None: + argv = sys.argv[1:] + + positional = [] + write_csv = False + for arg in argv: + if arg in ("-h", "--help"): + print(USAGE) + return 0 + elif arg == "--version": + print(f"ipsae {__version__}") + return 0 + elif arg == "--csv": + write_csv = True + elif arg.startswith("--"): + print(f"Unknown option: {arg}") + print(USAGE) + return 1 + else: + positional.append(arg) + + if len(positional) < 4: + print(USAGE) + return 1 + + pae_file, structure_file = positional[0], positional[1] + try: + pae_cutoff = float(positional[2]) + dist_cutoff = float(positional[3]) + except ValueError: + print(f"PAE and distance cutoffs must be numbers; got: {positional[2]} {positional[3]}") + return 1 + + try: + result = score_interactions(pae_file, structure_file, pae_cutoff, dist_cutoff) + except (OSError, ValueError) as error: + print(error) + return 1 + + result.write_outputs() + if write_csv: + result.to_csv() + return 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/src/ipsae/confidence.py b/src/ipsae/confidence.py new file mode 100644 index 0000000..bc841ef --- /dev/null +++ b/src/ipsae/confidence.py @@ -0,0 +1,255 @@ +# confidence.py +# Loading of AF2 / AF3 / Boltz confidence data (PAE matrices, pLDDT, ipTM) for the ipsae package. +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +import gzip +import json +import os +from dataclasses import dataclass, field +from typing import Dict, Optional + +import numpy as np + +from .utils import init_chainpairdict_zeros + +MODEL_TYPES = ("af2", "af3", "boltz") + + +def load_json_file(path): + """Load a JSON file, transparently handling gzip-compressed ``.json.gz`` files.""" + if path.endswith(".gz"): + with gzip.open(path, 'rt') as file: + return json.load(file) + with open(path, 'r') as file: + return json.load(file) + + +def _sibling_path(path, old, new): + """Replace ``old`` with ``new`` in the basename of ``path`` only. + + Keeps directory names untouched so that e.g. a folder named ``pae`` is not + rewritten when deriving the Boltz pLDDT/confidence file names. + """ + directory, basename = os.path.split(path) + return os.path.join(directory, basename.replace(old, new)) + + +@dataclass +class ConfidenceData: + """PAE matrix, pLDDT values, and AlphaFold/Boltz ipTM values for one model.""" + + model_type: str # 'af2', 'af3', or 'boltz' + pae_matrix: np.ndarray # numres x numres residue PAE matrix + plddt: np.ndarray # per-residue pLDDT (CA atoms) + cb_plddt: np.ndarray # per-residue pLDDT (CB atoms; for pDockQ) + iptm_af2: float = -1.0 # AF2 whole-complex ipTM (same for all chain pairs) + ptm_af2: float = -1.0 # AF2 whole-complex pTM + iptm_pairs: Optional[Dict] = field(default=None) # AF3/Boltz chain-pair ipTM values + + def get_iptm_af(self, chain1, chain2): + """Return the AlphaFold/Boltz-reported ipTM for a chain pair.""" + if self.model_type == "af2": + return self.iptm_af2 + if self.iptm_pairs is not None: + return self.iptm_pairs[chain1][chain2] + return 0.0 + + +def load_af2_confidence(pae_file_path, structure): + """Load AF2 confidence data from a scores ``.json``/``.json.gz`` or ``.pkl`` file.""" + if not os.path.exists(pae_file_path): + raise FileNotFoundError(f"AF2 PAE file does not exist: {pae_file_path}") + + if pae_file_path.endswith('.pkl'): + data = np.load(pae_file_path, allow_pickle=True) + else: + data = load_json_file(pae_file_path) + + if 'iptm' in data: + iptm_af2 = float(data['iptm']) + else: + iptm_af2 = -1.0 + if 'ptm' in data: + ptm_af2 = float(data['ptm']) + else: + ptm_af2 = -1.0 + + if 'plddt' in data: + plddt = np.array(data['plddt']) + cb_plddt = np.array(data['plddt']) # for pDockQ + else: + plddt = np.zeros(structure.numres) + cb_plddt = np.zeros(structure.numres) + + if 'pae' in data: + pae_matrix = np.array(data['pae']) + elif 'predicted_aligned_error' in data: + pae_matrix = np.array(data['predicted_aligned_error']) + else: + raise ValueError(f"No PAE data ('pae' or 'predicted_aligned_error') in AF2 file: {pae_file_path}") + + return ConfidenceData( + model_type='af2', + pae_matrix=pae_matrix, + plddt=plddt, + cb_plddt=cb_plddt, + iptm_af2=iptm_af2, + ptm_af2=ptm_af2, + ) + + +def load_af3_confidence(pae_file_path, structure): + """Load AF3 confidence data from a full-data/confidences ``.json``/``.json.gz`` file. + + The chain-pair ipTM matrix is read from the companion summary confidences + file when it can be found next to the PAE file. + """ + # Example AlphaFold3 server filenames + # fold_aurka_0_tpx2_0_full_data_0.json + # fold_aurka_0_tpx2_0_summary_confidences_0.json + # fold_aurka_0_tpx2_0_model_0.cif + # Example AlphaFold3 downloadable code filenames + # confidences.json + # summary_confidences.json + # model1.cif + if not os.path.exists(pae_file_path): + raise FileNotFoundError(f"AF3 PAE file does not exist: {pae_file_path}") + + data = load_json_file(pae_file_path) + + if "atom_plddts" in data: + atom_plddts = np.array(data['atom_plddts']) + plddt = atom_plddts[structure.CA_atom_num] # residue plddts from Calpha atoms + cb_plddt = atom_plddts[structure.CB_atom_num] # residue plddts from Cbeta atoms for pDockQ + else: + plddt = np.zeros(structure.numres) + cb_plddt = np.zeros(structure.numres) + + # Get pairwise residue PAE matrix by identifying one token per protein residue. + # Modified residues have separate tokens for each atom, so need to pull out Calpha atom as token. + # Skip ligands. + if 'pae' in data: + pae_matrix_af3 = np.array(data['pae']) + else: + raise ValueError(f"No PAE data in AF3 json file: {pae_file_path}") + + token_array = structure.token_array + pae_matrix = pae_matrix_af3[np.ix_(token_array.astype(bool), token_array.astype(bool))] + + # Get iptm matrix from AF3 summary_confidences file + unique_chains = structure.unique_chains + iptm_af3 = init_chainpairdict_zeros(unique_chains) + + summary_file_path = None + if "confidences" in os.path.basename(pae_file_path): + summary_file_path = _sibling_path(pae_file_path, "confidences", "summary_confidences") + elif "full_data" in os.path.basename(pae_file_path): + summary_file_path = _sibling_path(pae_file_path, "full_data", "summary_confidences") + + if summary_file_path is not None and not os.path.exists(summary_file_path): + # allow mixed compressed/uncompressed PAE and summary files + alternate = summary_file_path[:-3] if summary_file_path.endswith(".gz") else summary_file_path + ".gz" + if os.path.exists(alternate): + summary_file_path = alternate + + if summary_file_path is not None and os.path.exists(summary_file_path): + data_summary = load_json_file(summary_file_path) + af3_chain_pair_iptm_data = data_summary['chain_pair_iptm'] + for nchain1, chain1 in enumerate(unique_chains): + for nchain2, chain2 in enumerate(unique_chains): + if chain1 == chain2: + continue + iptm_af3[chain1][chain2] = af3_chain_pair_iptm_data[nchain1][nchain2] + else: + print("AF3 summary file does not exist: ", summary_file_path) + + return ConfidenceData( + model_type='af3', + pae_matrix=pae_matrix, + plddt=plddt, + cb_plddt=cb_plddt, + iptm_pairs=iptm_af3, + ) + + +def load_boltz_confidence(pae_file_path, structure): + """Load Boltz1/2 confidence data from ``pae_*.npz`` plus companion files. + + The pLDDT vector is read from the sibling ``plddt_*.npz`` file and the + chain-pair ipTM values from the sibling ``confidence_*.json`` file when + they are present; otherwise zeros are used. + """ + # Boltz filenames: + # AURKA_TPX2_model_0.cif + # confidence_AURKA_TPX2_model_0.json + # pae_AURKA_TPX2_model_0.npz + # plddt_AURKA_TPX2_model_0.npz + token_array = structure.token_array + ntokens = structure.ntokens + + plddt_file_path = _sibling_path(pae_file_path, "pae", "plddt") + if os.path.exists(plddt_file_path): + data_plddt = np.load(plddt_file_path) + + raw_plddt = data_plddt['plddt'] + # Only multiply by 100 if the max value is <= 1.0 (meaning it's normalized) + if np.max(raw_plddt) <= 1.0: + plddt_boltz = np.array(100.0 * raw_plddt) + else: + plddt_boltz = np.array(raw_plddt) + + plddt = plddt_boltz[np.ix_(token_array.astype(bool))] + cb_plddt = plddt_boltz[np.ix_(token_array.astype(bool))] + else: + plddt = np.zeros(ntokens) + cb_plddt = np.zeros(ntokens) + + if not os.path.exists(pae_file_path): + raise FileNotFoundError(f"Boltz PAE file does not exist: {pae_file_path}") + + data_pae = np.load(pae_file_path) + pae_matrix_boltz = np.array(data_pae['pae']) + pae_matrix = pae_matrix_boltz[np.ix_(token_array.astype(bool), token_array.astype(bool))] + + summary_file_path = _sibling_path(pae_file_path, "pae", "confidence") + summary_file_path = summary_file_path.replace(".npz", ".json") + unique_chains = structure.unique_chains + iptm_boltz = init_chainpairdict_zeros(unique_chains) + if os.path.exists(summary_file_path): + data_summary = load_json_file(summary_file_path) + + if 'pair_chains_iptm' in data_summary: + boltz_chain_pair_iptm_data = data_summary['pair_chains_iptm'] + for nchain1, chain1 in enumerate(unique_chains): + for nchain2, chain2 in enumerate(unique_chains): + if chain1 == chain2: + continue + iptm_boltz[chain1][chain2] = boltz_chain_pair_iptm_data.get(str(nchain1), {}).get(str(nchain2), 0) + else: + # Boltz missing key fallback + print(f"Warning: 'pair_chains_iptm' key not found in {summary_file_path}. ipTM scores will be 0.") + else: + print("Boltz summary file does not exist: ", summary_file_path) + + return ConfidenceData( + model_type='boltz', + pae_matrix=pae_matrix, + plddt=plddt, + cb_plddt=cb_plddt, + iptm_pairs=iptm_boltz, + ) + + +def load_confidence(pae_file_path, structure, model_type): + """Load the confidence data for ``model_type`` ('af2', 'af3', or 'boltz').""" + if model_type == 'af2': + return load_af2_confidence(pae_file_path, structure) + if model_type == 'af3': + return load_af3_confidence(pae_file_path, structure) + if model_type == 'boltz': + return load_boltz_confidence(pae_file_path, structure) + raise ValueError(f"Unknown model type: {model_type} (expected one of {MODEL_TYPES})") diff --git a/src/ipsae/outputs.py b/src/ipsae/outputs.py new file mode 100644 index 0000000..feac931 --- /dev/null +++ b/src/ipsae/outputs.py @@ -0,0 +1,310 @@ +# outputs.py +# Chain-pair record building and output-file writers (.txt, _byres.txt, .pml, .csv) +# for the ipsae package. File formats match the original ipsae.py script exactly. +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +import csv + +from .utils import contiguous_ranges + +CHAIN_COLORS = {'A': 'magenta', 'B': 'marine', 'C': 'lime', 'D': 'orange', + 'E': 'yellow', 'F': 'cyan', 'G': 'lightorange', 'H': 'pink', + 'I': 'deepteal', 'J': 'forest', 'K': 'lightblue', 'L': 'slate', + 'M': 'violet', 'N': 'arsenic', 'O': 'iodine', 'P': 'silver', + 'Q': 'red', 'R': 'sulfur', 'S': 'purple', 'T': 'olive', + 'U': 'palegreen', 'V': 'green', 'W': 'blue', 'X': 'palecyan', + 'Y': 'limon', 'Z': 'chocolate'} + +SCORES_HEADER = ("Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn" + " pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom" + " nres1 nres2 dist1 dist2 Model\n") + +PML_HEADER = ("# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn" + " pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom" + " nres1 nres2 dist1 dist2 Model\n") + +BYRES_HEADER = ("i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom" + " n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE \n") + +CSV_COLUMNS = ["Chn1", "Chn2", "PAE", "Dist", "Type", "ipSAE", "ipSAE_d0chn", "ipSAE_d0dom", + "ipTM_af", "ipTM_d0chn", "pDockQ", "pDockQ2", "LIS", "n0res", "n0chn", "n0dom", + "d0res", "d0chn", "d0dom", "nres1", "nres2", "dist1", "dist2", "Model"] + + +def build_chain_pair_groups(structure, confidence, results, pae_string, dist_string, model_name): + """Build the chain-pair score records for every unordered chain pair. + + Returns a list of groups, one per unordered chain pair (sorted), each a + list of three record dicts in output order: asym (A->B), asym (B->A), max. + Record keys match the columns of the chain-pair score file; keys starting + with '_' carry the PyMOL alias information. + """ + unique_chains = structure.unique_chains + + chainpairs = set() + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 >= chain2: + continue + chainpairs.add(chain1 + "-" + chain2) + + groups = [] + for pairname in sorted(chainpairs): + (chain_a, chain_b) = pairname.split("-") + group = [] + for (chain1, chain2) in ((chain_a, chain_b), (chain_b, chain_a)): + + if chain1 in CHAIN_COLORS: + color1 = CHAIN_COLORS[chain1] + else: + color1 = 'magenta' + + if chain2 in CHAIN_COLORS: + color2 = CHAIN_COLORS[chain2] + else: + color2 = 'marine' + + residues_1 = len(results.unique_residues_chain1[chain1][chain2]) + residues_2 = len(results.unique_residues_chain2[chain1][chain2]) + dist_residues_1 = len(results.dist_unique_residues_chain1[chain1][chain2]) + dist_residues_2 = len(results.dist_unique_residues_chain2[chain1][chain2]) + iptm_af = confidence.get_iptm_af(chain1, chain2) + + group.append({ + "Chn1": chain1, + "Chn2": chain2, + "PAE": pae_string, + "Dist": dist_string, + "Type": "asym", + "ipSAE": results.ipsae_d0res_asym[chain1][chain2], + "ipSAE_d0chn": results.ipsae_d0chn_asym[chain1][chain2], + "ipSAE_d0dom": results.ipsae_d0dom_asym[chain1][chain2], + "ipTM_af": iptm_af, + "ipTM_d0chn": results.iptm_d0chn_asym[chain1][chain2], + "pDockQ": results.pDockQ[chain1][chain2], + "pDockQ2": results.pDockQ2[chain1][chain2], + "LIS": results.LIS[chain1][chain2], + "n0res": int(results.n0res[chain1][chain2]), + "n0chn": int(results.n0chn[chain1][chain2]), + "n0dom": int(results.n0dom[chain1][chain2]), + "d0res": results.d0res[chain1][chain2], + "d0chn": results.d0chn[chain1][chain2], + "d0dom": results.d0dom[chain1][chain2], + "nres1": residues_1, + "nres2": residues_2, + "dist1": dist_residues_1, + "dist2": dist_residues_2, + "Model": model_name, + "_color1": color1, + "_color2": color2, + "_resranges1": contiguous_ranges(results.unique_residues_chain1[chain1][chain2]), + "_resranges2": contiguous_ranges(results.unique_residues_chain2[chain1][chain2]), + }) + + if chain1 > chain2: + residues_1 = max(len(results.unique_residues_chain2[chain1][chain2]), + len(results.unique_residues_chain1[chain2][chain1])) + residues_2 = max(len(results.unique_residues_chain1[chain1][chain2]), + len(results.unique_residues_chain2[chain2][chain1])) + dist_residues_1 = max(len(results.dist_unique_residues_chain2[chain1][chain2]), + len(results.dist_unique_residues_chain1[chain2][chain1])) + dist_residues_2 = max(len(results.dist_unique_residues_chain1[chain1][chain2]), + len(results.dist_unique_residues_chain2[chain2][chain1])) + + iptm_af_value = iptm_af + pDockQ2_value = max(results.pDockQ2[chain1][chain2], results.pDockQ2[chain2][chain1]) + if confidence.model_type == 'boltz': + iptm_af_value = max(confidence.get_iptm_af(chain1, chain2), + confidence.get_iptm_af(chain2, chain1)) + + LIS_score = (results.LIS[chain1][chain2] + results.LIS[chain2][chain1]) / 2.0 + + group.append({ + "Chn1": chain2, + "Chn2": chain1, + "PAE": pae_string, + "Dist": dist_string, + "Type": "max", + "ipSAE": results.ipsae_d0res_max[chain1][chain2], + "ipSAE_d0chn": results.ipsae_d0chn_max[chain1][chain2], + "ipSAE_d0dom": results.ipsae_d0dom_max[chain1][chain2], + "ipTM_af": iptm_af_value, + "ipTM_d0chn": results.iptm_d0chn_max[chain1][chain2], + "pDockQ": results.pDockQ[chain1][chain2], + "pDockQ2": pDockQ2_value, + "LIS": LIS_score, + "n0res": int(results.n0res_max[chain1][chain2]), + "n0chn": int(results.n0chn[chain1][chain2]), + "n0dom": int(results.n0dom_max[chain1][chain2]), + "d0res": results.d0res_max[chain1][chain2], + "d0chn": results.d0chn[chain1][chain2], + "d0dom": results.d0dom_max[chain1][chain2], + "nres1": residues_1, + "nres2": residues_2, + "dist1": dist_residues_1, + "dist2": dist_residues_2, + "Model": model_name, + }) + groups.append(group) + return groups + + +def build_residue_records(structure, confidence, results): + """Build the by-residue score records in the order of the _byres.txt file.""" + numres = structure.numres + chains = structure.chains + unique_chains = structure.unique_chains + residues = structure.residues + plddt = confidence.plddt + + records = [] + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + for i in range(numres): + if chains[i] != chain1: + continue + records.append({ + "i": i + 1, + "AlignChn": str(chain1), + "ScoredChain": str(chain2), + "AlignResNum": residues[i]['resnum'], + "AlignResType": residues[i]['res'], + "AlignRespLDDT": float(plddt[i]), + "n0chn": int(results.n0chn[chain1][chain2]), + "n0dom": int(results.n0dom[chain1][chain2]), + "n0res": int(results.n0res_byres[chain1][chain2][i]), + "d0chn": float(results.d0chn[chain1][chain2]), + "d0dom": float(results.d0dom[chain1][chain2]), + "d0res": float(results.d0res_byres[chain1][chain2][i]), + "ipTM_pae": float(results.iptm_d0chn_byres[chain1][chain2][i]), + "ipSAE_d0chn": float(results.ipsae_d0chn_byres[chain1][chain2][i]), + "ipSAE_d0dom": float(results.ipsae_d0dom_byres[chain1][chain2][i]), + "ipSAE": float(results.ipsae_d0res_byres[chain1][chain2][i]), + }) + return records + + +def _format_pair_line(rec): + """Format one chain-pair record exactly as in the original chain-pair score file.""" + return (f'{rec["Chn1"]} {rec["Chn2"]} {rec["PAE"]:3} {rec["Dist"]:3} {rec["Type"]:5} ' + f'{rec["ipSAE"]:8.6f} ' + f'{rec["ipSAE_d0chn"]:8.6f} ' + f'{rec["ipSAE_d0dom"]:8.6f} ' + f'{rec["ipTM_af"]:5.3f} ' + f'{rec["ipTM_d0chn"]:8.6f} ' + f'{rec["pDockQ"]:8.4f} ' + f'{rec["pDockQ2"]:8.4f} ' + f'{rec["LIS"]:8.4f} ' + f'{rec["n0res"]:5d} ' + f'{rec["n0chn"]:5d} ' + f'{rec["n0dom"]:5d} ' + f'{rec["d0res"]:6.2f} ' + f'{rec["d0chn"]:6.2f} ' + f'{rec["d0dom"]:6.2f} ' + f'{rec["nres1"]:5d} ' + f'{rec["nres2"]:5d} ' + f'{rec["dist1"]:5d} ' + f'{rec["dist2"]:5d} ' + f'{rec["Model"]}\n') + + +def write_pair_scores_file(groups, scores_path): + """Write the chain-pair score file (.txt).""" + with open(scores_path, 'w') as OUT: + OUT.write("\n" + SCORES_HEADER) + for group in groups: + for rec in group: + OUT.write(_format_pair_line(rec)) + OUT.write("\n") + + +def _pml_alias_lines(rec): + """PyMOL alias command coloring the interface residues of one asym record.""" + chain1 = rec["Chn1"] + chain2 = rec["Chn2"] + chain_pair = f'color_{chain1}_{chain2}' + chain1_residues = f'chain {chain1} and resi {rec["_resranges1"]}' + chain2_residues = f'chain {chain2} and resi {rec["_resranges2"]}' + return (f'alias {chain_pair}, color gray80, all; ' + f'color {rec["_color1"]}, {chain1_residues}; ' + f'color {rec["_color2"]}, {chain2_residues}\n\n') + + +def write_pml_file(groups, pml_path): + """Write the PyMOL script (.pml) with commented score lines and coloring aliases.""" + with open(pml_path, 'w') as PML: + PML.write(PML_HEADER) + for group in groups: + asym_recs = [rec for rec in group if rec["Type"] == "asym"] + max_recs = [rec for rec in group if rec["Type"] == "max"] + # Original line order per chain pair: asym A->B comment, A->B alias, + # asym B->A comment, max comment, B->A alias. + PML.write("# " + _format_pair_line(asym_recs[0])) + PML.write(_pml_alias_lines(asym_recs[0])) + for rec in asym_recs[1:]: + PML.write("# " + _format_pair_line(rec)) + for rec in max_recs: + PML.write("# " + _format_pair_line(rec)) + for rec in asym_recs[1:]: + PML.write(_pml_alias_lines(rec)) + + +def write_byres_file(structure, confidence, results, byres_path): + """Write the by-residue score file (_byres.txt).""" + numres = structure.numres + chains = structure.chains + unique_chains = structure.unique_chains + residues = structure.residues + plddt = confidence.plddt + + with open(byres_path, 'w') as OUT2: + OUT2.write(BYRES_HEADER) + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + for i in range(numres): + if chains[i] != chain1: + continue + outstring = f'{i+1:<4d} ' + ( + f'{chain1:4} ' + f'{chain2:4} ' + f'{residues[i]["resnum"]:4d} ' + f'{residues[i]["res"]:3} ' + f'{plddt[i]:8.2f} ' + f'{int(results.n0chn[chain1][chain2]):5d} ' + f'{int(results.n0dom[chain1][chain2]):5d} ' + f'{int(results.n0res_byres[chain1][chain2][i]):5d} ' + f'{results.d0chn[chain1][chain2]:8.3f} ' + f'{results.d0dom[chain1][chain2]:8.3f} ' + f'{results.d0res_byres[chain1][chain2][i]:8.3f} ' + f'{results.iptm_d0chn_byres[chain1][chain2][i]:8.4f} ' + f'{results.ipsae_d0chn_byres[chain1][chain2][i]:8.4f} ' + f'{results.ipsae_d0dom_byres[chain1][chain2][i]:8.4f} ' + f'{results.ipsae_d0res_byres[chain1][chain2][i]:8.4f}\n' + ) + OUT2.write(outstring) + + +def write_csv_file(groups, csv_path): + """Write the chain-pair scores as a CSV file with the same values as the .txt file.""" + with open(csv_path, 'w', newline='') as handle: + writer = csv.writer(handle) + writer.writerow(CSV_COLUMNS) + for group in groups: + for rec in group: + writer.writerow([ + rec["Chn1"], rec["Chn2"], int(rec["PAE"]), int(rec["Dist"]), rec["Type"], + f'{rec["ipSAE"]:.6f}', f'{rec["ipSAE_d0chn"]:.6f}', f'{rec["ipSAE_d0dom"]:.6f}', + f'{rec["ipTM_af"]:.3f}', f'{rec["ipTM_d0chn"]:.6f}', + f'{rec["pDockQ"]:.4f}', f'{rec["pDockQ2"]:.4f}', f'{rec["LIS"]:.4f}', + rec["n0res"], rec["n0chn"], rec["n0dom"], + f'{rec["d0res"]:.2f}', f'{rec["d0chn"]:.2f}', f'{rec["d0dom"]:.2f}', + rec["nres1"], rec["nres2"], rec["dist1"], rec["dist2"], rec["Model"], + ]) diff --git a/src/ipsae/parsers.py b/src/ipsae/parsers.py new file mode 100644 index 0000000..3c074ab --- /dev/null +++ b/src/ipsae/parsers.py @@ -0,0 +1,275 @@ +# parsers.py +# Structure-file (PDB / mmCIF) parsing for the ipsae package. +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +from dataclasses import dataclass +from typing import Dict, List + +import numpy as np + +from .utils import init_chainpairdict_zeros + +# Residue tokens recognized as polymer residues (proteins + nucleic acids). +# For AF3/Boltz: used to build the mask that identifies one CA/C1' token per +# residue in the pLDDT vector and PAE matrix. Ligand atom tokens and +# non-CA-atom tokens in PTM residues (those not in RESIDUE_SET) are skipped. +RESIDUE_SET = {"ALA", "ARG", "ASN", "ASP", "CYS", + "GLN", "GLU", "GLY", "HIS", "ILE", + "LEU", "LYS", "MET", "PHE", "PRO", + "SER", "THR", "TRP", "TYR", "VAL", + "DA", "DC", "DT", "DG", "A", "C", "U", "G"} + +NUC_RESIDUE_SET = {"DA", "DC", "DT", "DG", "A", "C", "U", "G"} + + +def parse_pdb_atom_line(line): + """Parse an ATOM/HETATM line from a legacy-PDB format file (fixed columns). + + Returns None for Boltz "LIG" ligand residues. + """ + atom_num = line[6:11].strip() + atom_name = line[12:16].strip() + residue_name = line[17:20].strip() + if residue_name == "LIG": + return None # ligands in Boltz PDB-format files + chain_id = line[21].strip() + residue_seq_num = line[22:26].strip() + x = line[30:38].strip() + y = line[38:46].strip() + z = line[46:54].strip() + + # Convert string numbers to integers or floats as appropriate + atom_num = int(atom_num) + residue_seq_num = int(residue_seq_num) + x = float(x) + y = float(y) + z = float(z) + + return { + 'atom_num': atom_num, + 'atom_name': atom_name, + 'residue_name': residue_name, + 'chain_id': chain_id, + 'residue_seq_num': residue_seq_num, + 'x': x, + 'y': y, + 'z': z + } + + +def parse_cif_atom_line(line, fielddict): + """Parse an ATOM/HETATM line from an AF3 or Boltz1/2 mmCIF file. + + ``fielddict`` maps ``_atom_site`` field names to their column positions, so + any mmCIF field order is handled. Ligands do not have residue numbers but + modified residues do; returns None for ligand atoms. + """ + linelist = line.split() + atom_num = linelist[fielddict['id']] + atom_name = linelist[fielddict['label_atom_id']] + residue_name = linelist[fielddict['label_comp_id']] + if "auth_asym_id" in fielddict: + chain_id = linelist[fielddict['auth_asym_id']] + else: + chain_id = linelist[fielddict['label_asym_id']] + + residue_seq_num = linelist[fielddict['label_seq_id']] + x = linelist[fielddict['Cartn_x']] + y = linelist[fielddict['Cartn_y']] + z = linelist[fielddict['Cartn_z']] + + if residue_seq_num == ".": + return None # ligand atom + + # Convert string numbers to integers or floats as appropriate + atom_num = int(atom_num) + residue_seq_num = int(residue_seq_num) + x = float(x) + y = float(y) + z = float(z) + + return { + 'atom_num': atom_num, + 'atom_name': atom_name, + 'residue_name': residue_name, + 'chain_id': chain_id, + 'residue_seq_num': residue_seq_num, + 'x': x, + 'y': y, + 'z': z + } + + +def classify_chains(chains, residue_types): + """Classify each chain as 'protein' or 'nucleic_acid' from its residue types.""" + chain_types = {} + + # Get unique chains in order of first appearance and iterate over them + _, first_idx = np.unique(chains, return_index=True) + unique_chains = chains[np.sort(first_idx)] + + for chain in unique_chains: + # Find indices where the current chain is located + indices = np.where(chains == chain)[0] + # Get the residues for these indices + chain_residues = residue_types[indices] + # Count nucleic acid residues + nuc_count = sum(residue in NUC_RESIDUE_SET for residue in chain_residues) + + # Determine if the chain is a nucleic acid or protein + chain_types[chain] = 'nucleic_acid' if nuc_count > 0 else 'protein' + + return chain_types + + +@dataclass +class Structure: + """Parsed structural model: residues, chains, coordinates, and distances.""" + + file_format: str # 'pdb' or 'cif' + residues: List[dict] # one entry per CA (or C1') token residue + cb_residues: List[dict] # one entry per CB (or C3'; CA for GLY) residue + chains: np.ndarray # chain id per residue + unique_chains: np.ndarray # chain ids in order of first appearance + token_array: np.ndarray # AF3/Boltz token mask (1 = residue token) + residue_types: np.ndarray # residue name per residue + numres: int + CA_atom_num: np.ndarray # 0-based atom index of each CA atom + CB_atom_num: np.ndarray # 0-based atom index of each CB atom + coordinates: np.ndarray # CB coordinates used for contact distances + distances: np.ndarray # numres x numres CB-CB distance matrix + chain_types: Dict[str, str] # chain -> 'protein' | 'nucleic_acid' + chain_pair_type: Dict[str, Dict[str, str]] # 'nucleic_acid' if either chain is NA + + @property + def ntokens(self): + return int(np.sum(self.token_array)) + + +def load_structure(structure_path, file_format=None): + """Load residues from an AlphaFold/Boltz PDB or mmCIF file into a Structure. + + Reads CA (C1' for nucleic acids) and CB (C3'; CA for GLY) atoms, converts + them to numpy arrays, and computes the CB-CB distance matrix. Also builds + the AF3/Boltz token mask used to subset per-token pLDDT/PAE data. + """ + if file_format is None: + if ".pdb" in structure_path: + file_format = 'pdb' + elif ".cif" in structure_path: + file_format = 'cif' + else: + raise ValueError(f"Cannot determine structure file format (expected .pdb or .cif): {structure_path}") + cif = (file_format == 'cif') + + residues = [] + cb_residues = [] + chains = [] + atomsitefield_num = 0 + atomsitefield_dict = {} # order of atom_site fields in mmCIF files; handles any mmCIF field order + + # For af3 and boltz: mask identifying CA atom tokens in plddt vector and pae matrix; + # skip ligand atom tokens and non-CA-atom tokens in PTMs (those not in RESIDUE_SET) + token_mask = [] + + with open(structure_path, 'r') as PDB: + for line in PDB: + + if line.startswith("_atom_site."): + line = line.strip() + (atomsite, fieldname) = line.split(".") + atomsitefield_dict[fieldname] = atomsitefield_num + atomsitefield_num += 1 + continue + + if line.startswith("ATOM") or line.startswith("HETATM"): + if cif: + atom = parse_cif_atom_line(line, atomsitefield_dict) + else: + atom = parse_pdb_atom_line(line) + if atom is None: # ligand atom + token_mask.append(0) + continue + + if atom['atom_name'] == "CA" or "C1" in atom['atom_name']: + token_mask.append(1) + residues.append({ + 'atom_num': atom['atom_num'], + 'coor': np.array([atom['x'], atom['y'], atom['z']]), + 'res': atom['residue_name'], + 'chainid': atom['chain_id'], + 'resnum': atom['residue_seq_num'], + 'residue': f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}" + }) + chains.append(atom['chain_id']) + + if atom['atom_name'] == "CB" or "C3" in atom['atom_name'] or (atom['residue_name'] == "GLY" and atom['atom_name'] == "CA"): + cb_residues.append({ + 'atom_num': atom['atom_num'], + 'coor': np.array([atom['x'], atom['y'], atom['z']]), + 'res': atom['residue_name'], + 'chainid': atom['chain_id'], + 'resnum': atom['residue_seq_num'], + 'residue': f"{atom['residue_name']:3} {atom['chain_id']:3} {atom['residue_seq_num']:4}" + }) + + # add nucleic acids and non-CA atoms in PTM residues to tokens (as 0), + # whether labeled as "HETATM" (af3) or as "ATOM" (boltz) + if atom['atom_name'] != "CA" and "C1" not in atom['atom_name'] and atom['residue_name'] not in RESIDUE_SET: + token_mask.append(0) + + numres = len(residues) + if numres == 0: + raise ValueError(f"No polymer residues found in structure file: {structure_path}") + if len(cb_residues) != numres: + raise ValueError( + f"Mismatch between CA residues ({numres}) and CB residues ({len(cb_residues)}) " + f"in {structure_path}; cannot compute the residue-residue distance matrix.") + + # Convert structure information to numpy arrays + CA_atom_num = np.array([res['atom_num'] - 1 for res in residues]) # for AF3 atom indexing from 0 + CB_atom_num = np.array([res['atom_num'] - 1 for res in cb_residues]) # for AF3 atom indexing from 0 + coordinates = np.array([res['coor'] for res in cb_residues]) + chains = np.array(chains) + + _, first_idx = np.unique(chains, return_index=True) + unique_chains = chains[np.sort(first_idx)] + token_array = np.array(token_mask) + residue_types = np.array([res['res'] for res in residues]) + + # chain types (nucleic acid (NA) or protein) and chain_pair_types + # ('nucleic_acid' if either chain is NA) for d0 calculation + chain_types = classify_chains(chains, residue_types) + chain_pair_type = init_chainpairdict_zeros(unique_chains) + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + if chain_types[chain1] == 'nucleic_acid' or chain_types[chain2] == 'nucleic_acid': + chain_pair_type[chain1][chain2] = 'nucleic_acid' + else: + chain_pair_type[chain1][chain2] = 'protein' + + # Calculate distance matrix using NumPy broadcasting + distances = np.sqrt(((coordinates[:, np.newaxis, :] - coordinates[np.newaxis, :, :]) ** 2).sum(axis=2)) + + return Structure( + file_format=file_format, + residues=residues, + cb_residues=cb_residues, + chains=chains, + unique_chains=unique_chains, + token_array=token_array, + residue_types=residue_types, + numres=numres, + CA_atom_num=CA_atom_num, + CB_atom_num=CB_atom_num, + coordinates=coordinates, + distances=distances, + chain_types=chain_types, + chain_pair_type=chain_pair_type, + ) diff --git a/src/ipsae/scoring.py b/src/ipsae/scoring.py new file mode 100644 index 0000000..6ac06f0 --- /dev/null +++ b/src/ipsae/scoring.py @@ -0,0 +1,551 @@ +# scoring.py +# Core scoring logic for pairwise protein-protein interactions: +# ipSAE, ipTM (from PAE), pDockQ, pDockQ2, and LIS. +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# ipSAE: https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# pDockQ: Bryant, Pozotti, and Elofsson. https://www.nature.com/articles/s41467-022-28865-w +# pDockQ2: Zhu, Shenoy, Kundrotas, Elofsson. https://academic.oup.com/bioinformatics/article/39/7/btad424/7219714 +# LIS: Kim, Hu, Comjean, Rodiger, Mohr, Perrimon. https://www.biorxiv.org/content/10.1101/2024.02.19.580970v1 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +import math +from dataclasses import dataclass, field +from typing import Dict + +import numpy as np + +from .utils import ( + init_chainpairdict_npzeros, + init_chainpairdict_set, + init_chainpairdict_zeros, +) + +# CB-CB (CA for GLY) distance cutoff defining interface contacts for pDockQ/pDockQ2 +PDOCKQ_DISTANCE_CUTOFF = 8.0 + +# PAE cutoff used by the Local Interaction Score (LIS) +LIS_PAE_CUTOFF = 12.0 + +# d0 used for nucleic-acid-containing chain pairs (approximately 21 base pairs) +D0_NUCLEIC_ACID = 2.0 + + +def ptm_func(x, d0): + """TM-score/pTM kernel: 1 / (1 + (x/d0)^2). Works on scalars and numpy arrays.""" + return 1.0 / (1 + (x / d0) ** 2.0) + + +# Backwards-compatible alias for the old np.vectorize'd version; ptm_func is +# already vectorized because it only uses elementwise numpy operations. +ptm_func_vec = ptm_func + + +def calc_d0(L, pair_type): + """d0 from Yang and Skolnick, PROTEINS 57:702-710 (2004); minimum value = 1.0 + (2.0 for nucleic acid pairs).""" + L = float(L) + min_value = 1.0 + if pair_type == 'nucleic_acid': + min_value = 2.0 + if L > 27: + d0 = 1.24 * (L - 15) ** (1.0 / 3.0) - 1.8 + else: + d0 = 1.0 + return max(min_value, d0) + + +def calc_d0_array(L, pair_type): + """Array version of calc_d0; accepts any array-like of residue counts. + + Note: this reproduces the original script exactly, including a small + inconsistency with the scalar calc_d0 at L == 27 (array: 1.0385, + scalar: 1.0). The clamp below maps every L <= 26 to d0 = 1.0, but the + formula is still applied at L == 27, whereas the scalar version returns + the minimum for L <= 27. Kept as-is so that by-residue output files + remain byte-identical to the original ipsae.py. + """ + # Convert L to a NumPy array if it isn't already one (enables flexibility in input types) + L = np.array(L, dtype=float) + L = np.maximum(26, L) + min_value = 1.0 + + if pair_type == 'nucleic_acid': + min_value = 2.0 + + # Calculate d0 using the vectorized operation + return np.maximum(min_value, 1.24 * (L - 15) ** (1.0 / 3.0) - 1.8) + + +@dataclass +class ScoreResults: + """All per-chain-pair and per-residue scores computed from one model. + + Nomenclature: + iptm_d0chn = ipTM from PAEs with no PAE cutoff; d0 from n0chn = len(chain1) + len(chain2) + ipsae_d0chn = ipSAE from PAEs with PAE cutoff; d0 from n0chn = len(chain1) + len(chain2) + ipsae_d0dom = ipSAE from PAEs with PAE cutoff; d0 from number of residues in chain1 and + chain2 with interchain PAE < cutoff + ipsae_d0res = ipSAE from PAEs with PAE cutoff; d0 from number of residues in chain2 with + interchain PAE < cutoff given each aligned residue in chain1 + + For each score there is (for example): + ipsae_d0res_byres = by-residue array + ipsae_d0res_asym = asymmetric pair value (A->B is different from B->A) + ipsae_d0res_max = maximum of A->B and B->A values + ipsae_d0res_asymres = identity of residue that provides each asym maximum + ipsae_d0res_maxres = identity of residue that provides each maximum over both chains + + n0chn = number of residues in chain pair = len(chain1) + len(chain2) + n0dom = number of residues in chain pair with good PAE values (< cutoff) + n0res = number of residues in chain2 with good PAE values for each residue of chain1 + """ + + pae_cutoff: float + dist_cutoff: float + + iptm_d0chn_byres: Dict = field(repr=False, default=None) + ipsae_d0chn_byres: Dict = field(repr=False, default=None) + ipsae_d0dom_byres: Dict = field(repr=False, default=None) + ipsae_d0res_byres: Dict = field(repr=False, default=None) + + iptm_d0chn_asym: Dict = None + ipsae_d0chn_asym: Dict = None + ipsae_d0dom_asym: Dict = None + ipsae_d0res_asym: Dict = None + + iptm_d0chn_max: Dict = None + ipsae_d0chn_max: Dict = None + ipsae_d0dom_max: Dict = None + ipsae_d0res_max: Dict = None + + iptm_d0chn_asymres: Dict = None + ipsae_d0chn_asymres: Dict = None + ipsae_d0dom_asymres: Dict = None + ipsae_d0res_asymres: Dict = None + + iptm_d0chn_maxres: Dict = None + ipsae_d0chn_maxres: Dict = None + ipsae_d0dom_maxres: Dict = None + ipsae_d0res_maxres: Dict = None + + n0chn: Dict = None + n0dom: Dict = None + n0dom_max: Dict = None + n0res: Dict = None + n0res_max: Dict = None + n0res_byres: Dict = field(repr=False, default=None) + + d0chn: Dict = None + d0dom: Dict = None + d0dom_max: Dict = None + d0res: Dict = None + d0res_max: Dict = None + d0res_byres: Dict = field(repr=False, default=None) + + valid_pair_counts: Dict = None + dist_valid_pair_counts: Dict = None + unique_residues_chain1: Dict = None + unique_residues_chain2: Dict = None + dist_unique_residues_chain1: Dict = None + dist_unique_residues_chain2: Dict = None + + pDockQ: Dict = None + pDockQ2: Dict = None + LIS: Dict = None + + +def compute_pdockq(structure, confidence): + """pDockQ for every ordered chain pair, plus the interface residue sets.""" + numres = structure.numres + chains = structure.chains + unique_chains = structure.unique_chains + distances = structure.distances + cb_plddt = confidence.cb_plddt + + pDockQ_unique_residues = init_chainpairdict_set(unique_chains) + pDockQ = init_chainpairdict_zeros(unique_chains) + + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + npairs = 0 + for i in range(numres): + if chains[i] != chain1: + continue + valid_pairs = (chains == chain2) & (distances[i] <= PDOCKQ_DISTANCE_CUTOFF) + npairs += np.sum(valid_pairs) + if valid_pairs.any(): + pDockQ_unique_residues[chain1][chain2].add(i) + chain2residues = np.where(valid_pairs)[0] + + for residue in chain2residues: + pDockQ_unique_residues[chain1][chain2].add(residue) + + if npairs > 0: + mean_plddt = cb_plddt[list(pDockQ_unique_residues[chain1][chain2])].mean() + x = mean_plddt * math.log10(npairs) + pDockQ[chain1][chain2] = 0.724 / (1 + math.exp(-0.052 * (x - 152.611))) + 0.018 + else: + pDockQ[chain1][chain2] = 0.0 + + return pDockQ, pDockQ_unique_residues + + +def compute_pdockq2(structure, confidence, pDockQ_unique_residues): + """pDockQ2 for every ordered chain pair.""" + numres = structure.numres + chains = structure.chains + unique_chains = structure.unique_chains + distances = structure.distances + pae_matrix = confidence.pae_matrix + cb_plddt = confidence.cb_plddt + + pDockQ2 = init_chainpairdict_zeros(unique_chains) + + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + npairs = 0 + pae_ptm_sum = 0.0 + for i in range(numres): + if chains[i] != chain1: + continue + valid_pairs = (chains == chain2) & (distances[i] <= PDOCKQ_DISTANCE_CUTOFF) + if valid_pairs.any(): + npairs += np.sum(valid_pairs) + pae_list = pae_matrix[i][valid_pairs] + pae_list_ptm = ptm_func(pae_list, 10.0) + pae_ptm_sum += pae_list_ptm.sum() + + if npairs > 0: + mean_plddt = cb_plddt[list(pDockQ_unique_residues[chain1][chain2])].mean() + mean_ptm = pae_ptm_sum / npairs + x = mean_plddt * mean_ptm + pDockQ2[chain1][chain2] = 1.31 / (1 + math.exp(-0.075 * (x - 84.733))) + 0.005 + else: + pDockQ2[chain1][chain2] = 0.0 + + return pDockQ2 + + +def compute_lis(structure, confidence): + """Local Interaction Score (LIS) for every ordered chain pair.""" + chains = structure.chains + unique_chains = structure.unique_chains + pae_matrix = confidence.pae_matrix + + LIS = init_chainpairdict_zeros(unique_chains) + + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + + mask = (chains[:, None] == chain1) & (chains[None, :] == chain2) # Select residues for (chain1, chain2) + selected_pae = pae_matrix[mask] # Get PAE values for this pair + + if selected_pae.size > 0: # Ensure we have values + valid_pae = selected_pae[selected_pae < LIS_PAE_CUTOFF] # Apply the threshold + if valid_pae.size > 0: + scores = (LIS_PAE_CUTOFF - valid_pae) / LIS_PAE_CUTOFF # Compute scores + avg_score = np.mean(scores) # Average score for (chain1, chain2) + LIS[chain1][chain2] = avg_score + else: + LIS[chain1][chain2] = 0.0 # No valid values + else: + LIS[chain1][chain2] = 0.0 + + return LIS + + +def compute_scores(structure, confidence, pae_cutoff=10.0, dist_cutoff=10.0): + """Compute all interaction scores for every chain pair of a model. + + Returns a :class:`ScoreResults` with by-residue, asymmetric (A->B and + B->A), and pairwise-maximum values of ipSAE/ipTM, plus pDockQ, pDockQ2, + and LIS. + """ + numres = structure.numres + chains = structure.chains + unique_chains = structure.unique_chains + distances = structure.distances + residues = structure.residues + chain_pair_type = structure.chain_pair_type + pae_matrix = confidence.pae_matrix + + if pae_matrix.shape != (numres, numres): + raise ValueError( + f"PAE matrix shape {pae_matrix.shape} does not match the number of scored residues " + f"({numres}); the PAE file and structure file are probably from different models.") + + results = ScoreResults(pae_cutoff=pae_cutoff, dist_cutoff=dist_cutoff) + + # pDockQ, pDockQ2, and LIS + results.pDockQ, pDockQ_unique_residues = compute_pdockq(structure, confidence) + results.pDockQ2 = compute_pdockq2(structure, confidence, pDockQ_unique_residues) + results.LIS = compute_lis(structure, confidence) + + # Create dictionaries of appropriate size: top keys are chain1 and chain2 where chain1 != chain2 + iptm_d0chn_byres = init_chainpairdict_npzeros(unique_chains, numres) + ipsae_d0chn_byres = init_chainpairdict_npzeros(unique_chains, numres) + ipsae_d0dom_byres = init_chainpairdict_npzeros(unique_chains, numres) + ipsae_d0res_byres = init_chainpairdict_npzeros(unique_chains, numres) + + iptm_d0chn_asym = init_chainpairdict_zeros(unique_chains) + ipsae_d0chn_asym = init_chainpairdict_zeros(unique_chains) + ipsae_d0dom_asym = init_chainpairdict_zeros(unique_chains) + ipsae_d0res_asym = init_chainpairdict_zeros(unique_chains) + + iptm_d0chn_max = init_chainpairdict_zeros(unique_chains) + ipsae_d0chn_max = init_chainpairdict_zeros(unique_chains) + ipsae_d0dom_max = init_chainpairdict_zeros(unique_chains) + ipsae_d0res_max = init_chainpairdict_zeros(unique_chains) + + iptm_d0chn_asymres = init_chainpairdict_zeros(unique_chains) + ipsae_d0chn_asymres = init_chainpairdict_zeros(unique_chains) + ipsae_d0dom_asymres = init_chainpairdict_zeros(unique_chains) + ipsae_d0res_asymres = init_chainpairdict_zeros(unique_chains) + + iptm_d0chn_maxres = init_chainpairdict_zeros(unique_chains) + ipsae_d0chn_maxres = init_chainpairdict_zeros(unique_chains) + ipsae_d0dom_maxres = init_chainpairdict_zeros(unique_chains) + ipsae_d0res_maxres = init_chainpairdict_zeros(unique_chains) + + n0chn = init_chainpairdict_zeros(unique_chains) + n0dom = init_chainpairdict_zeros(unique_chains) + n0dom_max = init_chainpairdict_zeros(unique_chains) + n0res = init_chainpairdict_zeros(unique_chains) + n0res_max = init_chainpairdict_zeros(unique_chains) + n0res_byres = init_chainpairdict_npzeros(unique_chains, numres) + + d0chn = init_chainpairdict_zeros(unique_chains) + d0dom = init_chainpairdict_zeros(unique_chains) + d0dom_max = init_chainpairdict_zeros(unique_chains) + d0res = init_chainpairdict_zeros(unique_chains) + d0res_max = init_chainpairdict_zeros(unique_chains) + d0res_byres = init_chainpairdict_npzeros(unique_chains, numres) + + valid_pair_counts = init_chainpairdict_zeros(unique_chains) + dist_valid_pair_counts = init_chainpairdict_zeros(unique_chains) + unique_residues_chain1 = init_chainpairdict_set(unique_chains) + unique_residues_chain2 = init_chainpairdict_set(unique_chains) + dist_unique_residues_chain1 = init_chainpairdict_set(unique_chains) + dist_unique_residues_chain2 = init_chainpairdict_set(unique_chains) + + # Calculate ipTM/ipSAE with and without PAE cutoff (d0 = d0chn) + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + + # total number of residues in chain1 and chain2 + n0chn[chain1][chain2] = np.sum(chains == chain1) + np.sum(chains == chain2) + d0chn[chain1][chain2] = calc_d0(n0chn[chain1][chain2], chain_pair_type[chain1][chain2]) + ptm_matrix_d0chn = ptm_func(pae_matrix, d0chn[chain1][chain2]) + + valid_pairs_iptm = (chains == chain2) + valid_pairs_matrix = np.outer(chains == chain1, chains == chain2) & (pae_matrix < pae_cutoff) + + for i in range(numres): + + if chains[i] != chain1: + continue + + valid_pairs_ipsae = valid_pairs_matrix[i] # row for residue i of chain1 + iptm_d0chn_byres[chain1][chain2][i] = ptm_matrix_d0chn[i, valid_pairs_iptm].mean() if valid_pairs_iptm.any() else 0.0 + ipsae_d0chn_byres[chain1][chain2][i] = ptm_matrix_d0chn[i, valid_pairs_ipsae].mean() if valid_pairs_ipsae.any() else 0.0 + + # Track unique residues contributing to the ipSAE for chain1,chain2 + valid_pair_counts[chain1][chain2] += np.sum(valid_pairs_ipsae) + if valid_pairs_ipsae.any(): + iresnum = residues[i]['resnum'] + unique_residues_chain1[chain1][chain2].add(iresnum) + for j in np.where(valid_pairs_ipsae)[0]: + jresnum = residues[j]['resnum'] + unique_residues_chain2[chain1][chain2].add(jresnum) + + # Track unique residues contributing to ipTM in interface + valid_pairs = (chains == chain2) & (pae_matrix[i] < pae_cutoff) & (distances[i] < dist_cutoff) + dist_valid_pair_counts[chain1][chain2] += np.sum(valid_pairs) + + if valid_pairs.any(): + iresnum = residues[i]['resnum'] + dist_unique_residues_chain1[chain1][chain2].add(iresnum) + for j in np.where(valid_pairs)[0]: + jresnum = residues[j]['resnum'] + dist_unique_residues_chain2[chain1][chain2].add(jresnum) + + # Calculate ipSAE with PAE cutoff and d0 = d0dom (from interface size) or d0res (per aligned residue) + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + residues_1 = len(unique_residues_chain1[chain1][chain2]) + residues_2 = len(unique_residues_chain2[chain1][chain2]) + n0dom[chain1][chain2] = residues_1 + residues_2 + d0dom[chain1][chain2] = calc_d0(n0dom[chain1][chain2], chain_pair_type[chain1][chain2]) + + ptm_matrix_d0dom = ptm_func(pae_matrix, d0dom[chain1][chain2]) + + valid_pairs_matrix = np.outer(chains == chain1, chains == chain2) & (pae_matrix < pae_cutoff) + + n0res_byres_all = np.sum(valid_pairs_matrix, axis=1) + d0res_byres_all = calc_d0_array(n0res_byres_all, chain_pair_type[chain1][chain2]) + + n0res_byres[chain1][chain2] = n0res_byres_all + d0res_byres[chain1][chain2] = d0res_byres_all + + for i in range(numres): + if chains[i] != chain1: + continue + valid_pairs = valid_pairs_matrix[i] + ipsae_d0dom_byres[chain1][chain2][i] = ptm_matrix_d0dom[i, valid_pairs].mean() if valid_pairs.any() else 0.0 + + ptm_row_d0res = ptm_func(pae_matrix[i], d0res_byres[chain1][chain2][i]) + ipsae_d0res_byres[chain1][chain2][i] = ptm_row_d0res[valid_pairs].mean() if valid_pairs.any() else 0.0 + + # Compute interchain asymmetric ipTM and ipSAE values for each ordered chain pair. + # This is done for *all* ordered pairs before computing pairwise maxima below, so + # that maxima are correct regardless of the chain order in the structure file. + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + + interchain_values = iptm_d0chn_byres[chain1][chain2] + max_index = np.argmax(interchain_values) + iptm_d0chn_asym[chain1][chain2] = interchain_values[max_index] + iptm_d0chn_asymres[chain1][chain2] = residues[max_index]['residue'] + + interchain_values = ipsae_d0chn_byres[chain1][chain2] + max_index = np.argmax(interchain_values) + ipsae_d0chn_asym[chain1][chain2] = interchain_values[max_index] + ipsae_d0chn_asymres[chain1][chain2] = residues[max_index]['residue'] + + interchain_values = ipsae_d0dom_byres[chain1][chain2] + max_index = np.argmax(interchain_values) + ipsae_d0dom_asym[chain1][chain2] = interchain_values[max_index] + ipsae_d0dom_asymres[chain1][chain2] = residues[max_index]['residue'] + + interchain_values = ipsae_d0res_byres[chain1][chain2] + max_index = np.argmax(interchain_values) + ipsae_d0res_asym[chain1][chain2] = interchain_values[max_index] + ipsae_d0res_asymres[chain1][chain2] = residues[max_index]['residue'] + n0res[chain1][chain2] = n0res_byres[chain1][chain2][max_index] + d0res[chain1][chain2] = d0res_byres[chain1][chain2][max_index] + + # Pick maximum value over the two asymmetric values for each chain pair for each ipTM/ipSAE type + for chain1 in unique_chains: + for chain2 in unique_chains: + if chain1 == chain2: + continue + if not chain1 > chain2: + continue + + maxvalue = max(iptm_d0chn_asym[chain1][chain2], iptm_d0chn_asym[chain2][chain1]) + if maxvalue == iptm_d0chn_asym[chain1][chain2]: + maxres = iptm_d0chn_asymres[chain1][chain2] + else: + maxres = iptm_d0chn_asymres[chain2][chain1] + iptm_d0chn_max[chain1][chain2] = maxvalue + iptm_d0chn_maxres[chain1][chain2] = maxres + iptm_d0chn_max[chain2][chain1] = maxvalue + iptm_d0chn_maxres[chain2][chain1] = maxres + + maxvalue = max(ipsae_d0chn_asym[chain1][chain2], ipsae_d0chn_asym[chain2][chain1]) + if maxvalue == ipsae_d0chn_asym[chain1][chain2]: + maxres = ipsae_d0chn_asymres[chain1][chain2] + else: + maxres = ipsae_d0chn_asymres[chain2][chain1] + ipsae_d0chn_max[chain1][chain2] = maxvalue + ipsae_d0chn_maxres[chain1][chain2] = maxres + ipsae_d0chn_max[chain2][chain1] = maxvalue + ipsae_d0chn_maxres[chain2][chain1] = maxres + + maxvalue = max(ipsae_d0dom_asym[chain1][chain2], ipsae_d0dom_asym[chain2][chain1]) + if maxvalue == ipsae_d0dom_asym[chain1][chain2]: + maxres = ipsae_d0dom_asymres[chain1][chain2] + maxn0 = n0dom[chain1][chain2] + maxd0 = d0dom[chain1][chain2] + else: + maxres = ipsae_d0dom_asymres[chain2][chain1] + maxn0 = n0dom[chain2][chain1] + maxd0 = d0dom[chain2][chain1] + ipsae_d0dom_max[chain1][chain2] = maxvalue + ipsae_d0dom_maxres[chain1][chain2] = maxres + ipsae_d0dom_max[chain2][chain1] = maxvalue + ipsae_d0dom_maxres[chain2][chain1] = maxres + n0dom_max[chain1][chain2] = maxn0 + n0dom_max[chain2][chain1] = maxn0 + d0dom_max[chain1][chain2] = maxd0 + d0dom_max[chain2][chain1] = maxd0 + + maxvalue = max(ipsae_d0res_asym[chain1][chain2], ipsae_d0res_asym[chain2][chain1]) + if maxvalue == ipsae_d0res_asym[chain1][chain2]: + maxres = ipsae_d0res_asymres[chain1][chain2] + maxn0 = n0res[chain1][chain2] + maxd0 = d0res[chain1][chain2] + else: + maxres = ipsae_d0res_asymres[chain2][chain1] + maxn0 = n0res[chain2][chain1] + maxd0 = d0res[chain2][chain1] + ipsae_d0res_max[chain1][chain2] = maxvalue + ipsae_d0res_maxres[chain1][chain2] = maxres + ipsae_d0res_max[chain2][chain1] = maxvalue + ipsae_d0res_maxres[chain2][chain1] = maxres + n0res_max[chain1][chain2] = maxn0 + n0res_max[chain2][chain1] = maxn0 + d0res_max[chain1][chain2] = maxd0 + d0res_max[chain2][chain1] = maxd0 + + results.iptm_d0chn_byres = iptm_d0chn_byres + results.ipsae_d0chn_byres = ipsae_d0chn_byres + results.ipsae_d0dom_byres = ipsae_d0dom_byres + results.ipsae_d0res_byres = ipsae_d0res_byres + + results.iptm_d0chn_asym = iptm_d0chn_asym + results.ipsae_d0chn_asym = ipsae_d0chn_asym + results.ipsae_d0dom_asym = ipsae_d0dom_asym + results.ipsae_d0res_asym = ipsae_d0res_asym + + results.iptm_d0chn_max = iptm_d0chn_max + results.ipsae_d0chn_max = ipsae_d0chn_max + results.ipsae_d0dom_max = ipsae_d0dom_max + results.ipsae_d0res_max = ipsae_d0res_max + + results.iptm_d0chn_asymres = iptm_d0chn_asymres + results.ipsae_d0chn_asymres = ipsae_d0chn_asymres + results.ipsae_d0dom_asymres = ipsae_d0dom_asymres + results.ipsae_d0res_asymres = ipsae_d0res_asymres + + results.iptm_d0chn_maxres = iptm_d0chn_maxres + results.ipsae_d0chn_maxres = ipsae_d0chn_maxres + results.ipsae_d0dom_maxres = ipsae_d0dom_maxres + results.ipsae_d0res_maxres = ipsae_d0res_maxres + + results.n0chn = n0chn + results.n0dom = n0dom + results.n0dom_max = n0dom_max + results.n0res = n0res + results.n0res_max = n0res_max + results.n0res_byres = n0res_byres + + results.d0chn = d0chn + results.d0dom = d0dom + results.d0dom_max = d0dom_max + results.d0res = d0res + results.d0res_max = d0res_max + results.d0res_byres = d0res_byres + + results.valid_pair_counts = valid_pair_counts + results.dist_valid_pair_counts = dist_valid_pair_counts + results.unique_residues_chain1 = unique_residues_chain1 + results.unique_residues_chain2 = unique_residues_chain2 + results.dist_unique_residues_chain1 = dist_unique_residues_chain1 + results.dist_unique_residues_chain2 = dist_unique_residues_chain2 + + return results diff --git a/src/ipsae/utils.py b/src/ipsae/utils.py new file mode 100644 index 0000000..e72bac1 --- /dev/null +++ b/src/ipsae/utils.py @@ -0,0 +1,54 @@ +# utils.py +# Shared helpers for the ipsae package. +# +# Derived from ipsae.py by Roland Dunbrack, Fox Chase Cancer Center. +# https://www.biorxiv.org/content/10.1101/2025.02.10.637595v2 +# MIT license: script can be modified and redistributed for non-commercial and +# commercial use, as long as this information is reproduced. + +import numpy as np + + +def init_chainpairdict_zeros(chainlist): + """Initialize a nested chain-pair dictionary with all values set to 0.""" + return {chain1: {chain2: 0 for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} + + +def init_chainpairdict_npzeros(chainlist, arraysize): + """Initialize a nested chain-pair dictionary with NumPy arrays of zeros.""" + return {chain1: {chain2: np.zeros(arraysize) for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} + + +def init_chainpairdict_set(chainlist): + """Initialize a nested chain-pair dictionary with empty sets.""" + return {chain1: {chain2: set() for chain2 in chainlist if chain1 != chain2} for chain1 in chainlist} + + +def contiguous_ranges(numbers): + """Format a set of residue numbers as PyMOL-style contiguous ranges (e.g. '1-4+7+9-12').""" + if not numbers: # Check if the set is empty + return None + + sorted_numbers = sorted(numbers) # Sort the numbers + start = sorted_numbers[0] + end = start + ranges = [] # List to store ranges + + def format_range(start, end): + if start == end: + return f"{start}" + else: + return f"{start}-{end}" + + for number in sorted_numbers[1:]: + if number == end + 1: + end = number + else: + ranges.append(format_range(start, end)) + start = end = number + + # Append the last range after the loop + ranges.append(format_range(start, end)) + + # Join all ranges with a plus sign + return '+'.join(ranges) diff --git a/tests/conftest.py b/tests/conftest.py new file mode 100644 index 0000000..3aad1dd --- /dev/null +++ b/tests/conftest.py @@ -0,0 +1,10 @@ +# Ensure the src/ipsae package is importable (and takes precedence over the +# backwards-compatible ipsae.py wrapper script in the repository root) even +# when the package has not been installed. +import os +import sys + +sys.path.insert( + 0, + os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), "src"), +) diff --git a/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml b/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml new file mode 100644 index 0000000..55ba45f --- /dev/null +++ b/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.pml @@ -0,0 +1,22 @@ +# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +# A B 15 15 asym 0.575926 0.829251 0.691308 0.530 0.362695 0.1991 0.0408 0.3642 289 1571 548 6.25 12.57 8.25 257 291 92 91 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +alias color_A_B, color gray80, all; color magenta, chain A and resi 337-488+508-551+553-613; color marine, chain B and resi 595-885 + +# B A 15 15 asym 0.588899 0.840706 0.704721 0.530 0.453499 0.1991 0.0419 0.3446 284 1571 538 6.20 12.57 8.19 254 284 94 95 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +# A B 15 15 max 0.588899 0.840706 0.704721 0.530 0.453499 0.1991 0.0419 0.3544 284 1571 538 6.20 12.57 8.19 284 291 95 94 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +alias color_B_A, color gray80, all; color marine, chain B and resi 597-643+647-754+774-788+794+796-821+825-881; color magenta, chain A and resi 334-617 + +# A C 15 15 asym 0.597794 0.775033 0.704580 0.530 0.714447 0.3058 0.1193 0.3297 345 1041 633 6.77 10.71 8.76 271 362 113 98 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +alias color_A_C, color gray80, all; color magenta, chain A and resi 342-612; color lime, chain C and resi 28-389 + +# C A 15 15 asym 0.558915 0.778420 0.697618 0.530 0.404983 0.3058 0.1032 0.2994 282 1041 596 6.18 10.71 8.55 313 283 99 113 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +# A C 15 15 max 0.597794 0.778420 0.704580 0.530 0.714447 0.3058 0.1193 0.3146 345 1041 633 6.77 10.71 8.76 283 362 113 99 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +alias color_C_A, color gray80, all; color lime, chain C and resi 42-276+304-381; color magenta, chain A and resi 335-617 + +# B C 15 15 asym 0.262946 0.530037 0.348182 0.530 0.477160 0.0189 0.0077 0.1021 316 1316 509 6.51 11.74 8.00 192 317 0 0 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +alias color_B_C, color gray80, all; color marine, chain B and resi 605-619+626-641+650-679+681-700+707-751+777-786+798-820+830+832-834+842+851-878; color lime, chain C and resi 45-279+291+303-383 + +# C B 15 15 asym 0.254861 0.543280 0.375205 0.530 0.261188 0.0189 0.0077 0.0994 281 1316 547 6.17 11.74 8.25 265 282 0 0 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +# B C 15 15 max 0.262946 0.543280 0.375205 0.530 0.477160 0.0189 0.0077 0.1008 316 1316 547 6.51 11.74 8.25 282 317 0 0 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +alias color_C_B, color gray80, all; color lime, chain C and resi 45-60+62-75+81-90+92-207+219-222+227-237+241-266+270-271+274-275+308-326+330-365+370-378; color marine, chain B and resi 597-762+764+768-882 + diff --git a/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt b/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt new file mode 100644 index 0000000..14d8171 --- /dev/null +++ b/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15.txt @@ -0,0 +1,14 @@ + +Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +A B 15 15 asym 0.575926 0.829251 0.691308 0.530 0.362695 0.1991 0.0408 0.3642 289 1571 548 6.25 12.57 8.25 257 291 92 91 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +B A 15 15 asym 0.588899 0.840706 0.704721 0.530 0.453499 0.1991 0.0419 0.3446 284 1571 538 6.20 12.57 8.19 254 284 94 95 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +A B 15 15 max 0.588899 0.840706 0.704721 0.530 0.453499 0.1991 0.0419 0.3544 284 1571 538 6.20 12.57 8.19 284 291 95 94 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 + +A C 15 15 asym 0.597794 0.775033 0.704580 0.530 0.714447 0.3058 0.1193 0.3297 345 1041 633 6.77 10.71 8.76 271 362 113 98 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +C A 15 15 asym 0.558915 0.778420 0.697618 0.530 0.404983 0.3058 0.1032 0.2994 282 1041 596 6.18 10.71 8.55 313 283 99 113 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +A C 15 15 max 0.597794 0.778420 0.704580 0.530 0.714447 0.3058 0.1193 0.3146 345 1041 633 6.77 10.71 8.76 283 362 113 99 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 + +B C 15 15 asym 0.262946 0.530037 0.348182 0.530 0.477160 0.0189 0.0077 0.1021 316 1316 509 6.51 11.74 8.00 192 317 0 0 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +C B 15 15 asym 0.254861 0.543280 0.375205 0.530 0.261188 0.0189 0.0077 0.0994 281 1316 547 6.17 11.74 8.25 265 282 0 0 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 +B C 15 15 max 0.262946 0.543280 0.375205 0.530 0.477160 0.0189 0.0077 0.1008 316 1316 547 6.51 11.74 8.25 282 317 0 0 RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000 + diff --git a/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt.gz b/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt.gz new file mode 100644 index 0000000..f2eb965 Binary files /dev/null and b/tests/expected/RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15_byres.txt.gz differ diff --git a/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10.pml b/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10.pml new file mode 100644 index 0000000..f1a79e1 --- /dev/null +++ b/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10.pml @@ -0,0 +1,8 @@ +# Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +# A B 10 10 asym 0.448952 0.826070 0.821676 0.000 0.784419 0.5235 0.7120 0.6487 40 319 305 1.83 6.54 6.41 264 41 52 34 fold_aurka_0_tpx2_0_model_0 +alias color_A_B, color gray80, all; color magenta, chain A and resi 1-264; color marine, chain B and resi 3-43 + +# B A 10 10 asym 0.866498 0.882996 0.877746 0.000 0.861157 0.5235 0.6278 0.6643 268 319 301 6.04 6.54 6.37 33 268 31 50 fold_aurka_0_tpx2_0_model_0 +# A B 10 10 max 0.866498 0.882996 0.877746 0.000 0.861157 0.5235 0.7120 0.6565 268 319 301 6.04 6.54 6.37 268 41 52 34 fold_aurka_0_tpx2_0_model_0 +alias color_B_A, color gray80, all; color marine, chain B and resi 6-23+29-43; color magenta, chain A and resi 1-268 + diff --git a/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10.txt b/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10.txt new file mode 100644 index 0000000..6232bcf --- /dev/null +++ b/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10.txt @@ -0,0 +1,6 @@ + +Chn1 Chn2 PAE Dist Type ipSAE ipSAE_d0chn ipSAE_d0dom ipTM_af ipTM_d0chn pDockQ pDockQ2 LIS n0res n0chn n0dom d0res d0chn d0dom nres1 nres2 dist1 dist2 Model +A B 10 10 asym 0.448952 0.826070 0.821676 0.000 0.784419 0.5235 0.7120 0.6487 40 319 305 1.83 6.54 6.41 264 41 52 34 fold_aurka_0_tpx2_0_model_0 +B A 10 10 asym 0.866498 0.882996 0.877746 0.000 0.861157 0.5235 0.6278 0.6643 268 319 301 6.04 6.54 6.37 33 268 31 50 fold_aurka_0_tpx2_0_model_0 +A B 10 10 max 0.866498 0.882996 0.877746 0.000 0.861157 0.5235 0.7120 0.6565 268 319 301 6.04 6.54 6.37 268 41 52 34 fold_aurka_0_tpx2_0_model_0 + diff --git a/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt b/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt new file mode 100644 index 0000000..75768a7 --- /dev/null +++ b/tests/expected/fold_aurka_0_tpx2_0_model_0_10_10_byres.txt @@ -0,0 +1,320 @@ +i AlignChn ScoredChain AlignResNum AlignResType AlignRespLDDT n0chn n0dom n0res d0chn d0dom d0res ipTM_pae ipSAE_d0chn ipSAE_d0dom ipSAE +1 A B 1 TRP 95.06 319 305 40 6.538 6.408 1.826 0.6593 0.6931 0.6858 0.2109 +2 A B 2 ALA 96.96 319 305 40 6.538 6.408 1.826 0.6874 0.7239 0.7170 0.2380 +3 A B 3 LEU 97.81 319 305 40 6.538 6.408 1.826 0.7144 0.7524 0.7460 0.2694 +4 A B 4 GLU 97.74 319 305 40 6.538 6.408 1.826 0.6801 0.7157 0.7085 0.2223 +5 A B 5 ASP 97.94 319 305 40 6.538 6.408 1.826 0.7313 0.7703 0.7643 0.2994 +6 A B 6 PHE 98.41 319 305 40 6.538 6.408 1.826 0.7387 0.7783 0.7725 0.3150 +7 A B 7 GLU 98.56 319 305 40 6.538 6.408 1.826 0.7095 0.7467 0.7401 0.2538 +8 A B 8 ILE 98.40 319 305 40 6.538 6.408 1.826 0.6926 0.7290 0.7221 0.2303 +9 A B 9 GLY 98.36 319 305 40 6.538 6.408 1.826 0.6545 0.6888 0.6810 0.1827 +10 A B 10 ARG 98.46 319 305 40 6.538 6.408 1.826 0.6546 0.6887 0.6809 0.1789 +11 A B 11 PRO 98.38 319 305 40 6.538 6.408 1.826 0.6937 0.7306 0.7236 0.2216 +12 A B 12 LEU 98.03 319 305 40 6.538 6.408 1.826 0.7220 0.7597 0.7533 0.2651 +13 A B 13 GLY 97.01 319 305 40 6.538 6.408 1.826 0.6112 0.6428 0.6343 0.1428 +14 A B 14 LYS 94.23 319 305 40 6.538 6.408 1.826 0.5106 0.5349 0.5254 0.0892 +15 A B 15 GLY 90.03 319 305 40 6.538 6.408 1.826 0.4762 0.4985 0.4889 0.0774 +16 A B 16 LYS 90.50 319 305 39 6.538 6.408 1.777 0.5030 0.5322 0.5228 0.0873 +17 A B 17 PHE 90.13 319 305 38 6.538 6.408 1.726 0.4753 0.5080 0.4986 0.0760 +18 A B 18 GLY 88.41 319 305 28 6.538 6.408 1.116 0.3618 0.4184 0.4089 0.0216 +19 A B 19 ASN 96.80 319 305 40 6.538 6.408 1.826 0.5672 0.5950 0.5861 0.1200 +20 A B 20 VAL 98.51 319 305 40 6.538 6.408 1.826 0.7376 0.7765 0.7706 0.2963 +21 A B 21 TYR 98.78 319 305 40 6.538 6.408 1.826 0.7482 0.7878 0.7823 0.3241 +22 A B 22 LEU 98.73 319 305 40 6.538 6.408 1.826 0.7402 0.7792 0.7733 0.3027 +23 A B 23 ALA 98.65 319 305 40 6.538 6.408 1.826 0.7214 0.7597 0.7534 0.2736 +24 A B 24 ARG 98.53 319 305 40 6.538 6.408 1.826 0.7122 0.7497 0.7432 0.2607 +25 A B 25 GLU 97.85 319 305 40 6.538 6.408 1.826 0.7277 0.7661 0.7600 0.2901 +26 A B 26 LYS 97.68 319 305 40 6.538 6.408 1.826 0.7101 0.7477 0.7412 0.2632 +27 A B 27 GLN 96.38 319 305 40 6.538 6.408 1.826 0.6719 0.7073 0.7000 0.2193 +28 A B 28 SER 96.38 319 305 40 6.538 6.408 1.826 0.6851 0.7218 0.7148 0.2361 +29 A B 29 LYS 97.55 319 305 40 6.538 6.408 1.826 0.6970 0.7340 0.7271 0.2449 +30 A B 30 PHE 97.32 319 305 40 6.538 6.408 1.826 0.7341 0.7736 0.7676 0.3005 +31 A B 31 ILE 98.12 319 305 40 6.538 6.408 1.826 0.7332 0.7725 0.7666 0.2970 +32 A B 32 LEU 98.18 319 305 40 6.538 6.408 1.826 0.7040 0.7411 0.7345 0.2467 +33 A B 33 ALA 98.69 319 305 40 6.538 6.408 1.826 0.7518 0.7920 0.7866 0.3401 +34 A B 34 LEU 98.69 319 305 41 6.538 6.408 1.873 0.7473 0.7750 0.7694 0.3275 +35 A B 35 LYS 98.54 319 305 41 6.538 6.408 1.873 0.7651 0.7932 0.7881 0.3740 +36 A B 36 VAL 98.44 319 305 41 6.538 6.408 1.873 0.7475 0.7751 0.7695 0.3259 +37 A B 37 LEU 98.18 319 305 41 6.538 6.408 1.873 0.7477 0.7749 0.7692 0.3193 +38 A B 38 PHE 96.75 319 305 40 6.538 6.408 1.826 0.7282 0.7666 0.7605 0.2845 +39 A B 39 LYS 96.52 319 305 41 6.538 6.408 1.873 0.7423 0.7700 0.7642 0.3148 +40 A B 40 ALA 95.43 319 305 40 6.538 6.408 1.826 0.7089 0.7469 0.7403 0.2559 +41 A B 41 GLN 96.01 319 305 40 6.538 6.408 1.826 0.7090 0.7466 0.7401 0.2505 +42 A B 42 LEU 96.20 319 305 41 6.538 6.408 1.873 0.7242 0.7505 0.7442 0.2774 +43 A B 43 GLU 95.47 319 305 40 6.538 6.408 1.826 0.6895 0.7261 0.7192 0.2295 +44 A B 44 LYS 95.01 319 305 40 6.538 6.408 1.826 0.6598 0.6949 0.6874 0.1954 +45 A B 45 ALA 93.38 319 305 40 6.538 6.408 1.826 0.6690 0.7041 0.6967 0.2008 +46 A B 46 GLY 91.69 319 305 40 6.538 6.408 1.826 0.6601 0.6948 0.6873 0.1953 +47 A B 47 VAL 91.88 319 305 40 6.538 6.408 1.826 0.6944 0.7299 0.7231 0.2379 +48 A B 48 GLU 93.22 319 305 41 6.538 6.408 1.873 0.7150 0.7405 0.7341 0.2708 +49 A B 49 HIS 92.44 319 305 41 6.538 6.408 1.873 0.7134 0.7394 0.7330 0.2740 +50 A B 50 GLN 93.59 319 305 41 6.538 6.408 1.873 0.7435 0.7703 0.7645 0.3177 +51 A B 51 LEU 96.74 319 305 41 6.538 6.408 1.873 0.7738 0.8017 0.7967 0.3972 +52 A B 52 ARG 97.17 319 305 41 6.538 6.408 1.873 0.7732 0.8014 0.7965 0.4028 +53 A B 53 ARG 96.27 319 305 41 6.538 6.408 1.873 0.7588 0.7867 0.7814 0.3647 +54 A B 54 GLU 97.52 319 305 41 6.538 6.408 1.873 0.7710 0.7993 0.7944 0.3983 +55 A B 55 VAL 98.35 319 305 41 6.538 6.408 1.873 0.7844 0.8133 0.8088 0.4429 +56 A B 56 GLU 98.07 319 305 40 6.538 6.408 1.826 0.7812 0.8236 0.8191 0.4453 +57 A B 57 ILE 98.43 319 305 40 6.538 6.408 1.826 0.7833 0.8261 0.8217 0.4490 +58 A B 58 GLN 98.43 319 305 40 6.538 6.408 1.826 0.7801 0.8220 0.8175 0.4344 +59 A B 59 SER 97.68 319 305 40 6.538 6.408 1.826 0.7757 0.8182 0.8135 0.4174 +60 A B 60 HIS 97.62 319 305 40 6.538 6.408 1.826 0.7804 0.8239 0.8195 0.4437 +61 A B 61 LEU 97.42 319 305 40 6.538 6.408 1.826 0.7795 0.8222 0.8176 0.4190 +62 A B 62 ARG 96.43 319 305 40 6.538 6.408 1.826 0.7503 0.7921 0.7868 0.3469 +63 A B 63 HIS 96.79 319 305 40 6.538 6.408 1.826 0.7665 0.8088 0.8039 0.3816 +64 A B 64 PRO 96.71 319 305 40 6.538 6.408 1.826 0.7416 0.7829 0.7773 0.3210 +65 A B 65 ASN 98.11 319 305 40 6.538 6.408 1.826 0.7632 0.8045 0.7994 0.3635 +66 A B 66 ILE 98.31 319 305 40 6.538 6.408 1.826 0.7773 0.8191 0.8144 0.4074 +67 A B 67 LEU 98.42 319 305 41 6.538 6.408 1.873 0.7760 0.8050 0.8002 0.4014 +68 A B 68 ARG 97.86 319 305 41 6.538 6.408 1.873 0.7590 0.7873 0.7821 0.3671 +69 A B 69 LEU 98.08 319 305 40 6.538 6.408 1.826 0.7762 0.8179 0.8133 0.4197 +70 A B 70 TYR 97.33 319 305 41 6.538 6.408 1.873 0.7732 0.8022 0.7974 0.4165 +71 A B 71 GLY 97.54 319 305 40 6.538 6.408 1.826 0.7530 0.7936 0.7883 0.3561 +72 A B 72 TYR 98.38 319 305 41 6.538 6.408 1.873 0.7722 0.8009 0.7960 0.4090 +73 A B 73 PHE 98.20 319 305 41 6.538 6.408 1.873 0.7716 0.8005 0.7956 0.3989 +74 A B 74 HIS 97.62 319 305 41 6.538 6.408 1.873 0.7536 0.7816 0.7762 0.3510 +75 A B 75 ASP 96.33 319 305 40 6.538 6.408 1.826 0.7159 0.7545 0.7482 0.2757 +76 A B 76 ALA 95.88 319 305 40 6.538 6.408 1.826 0.6858 0.7229 0.7159 0.2297 +77 A B 77 THR 96.50 319 305 40 6.538 6.408 1.826 0.6745 0.7097 0.7025 0.2109 +78 A B 78 ARG 97.59 319 305 41 6.538 6.408 1.873 0.7335 0.7606 0.7547 0.3016 +79 A B 79 VAL 98.23 319 305 41 6.538 6.408 1.873 0.7708 0.7989 0.7939 0.3840 +80 A B 80 TYR 98.67 319 305 41 6.538 6.408 1.873 0.7746 0.8032 0.7983 0.4032 +81 A B 81 LEU 98.71 319 305 41 6.538 6.408 1.873 0.7786 0.8074 0.8027 0.4203 +82 A B 82 ILE 98.45 319 305 41 6.538 6.408 1.873 0.7766 0.8056 0.8009 0.4188 +83 A B 83 LEU 98.49 319 305 41 6.538 6.408 1.873 0.7748 0.8036 0.7988 0.4038 +84 A B 84 GLU 98.20 319 305 41 6.538 6.408 1.873 0.7652 0.7936 0.7885 0.3820 +85 A B 85 TYR 98.57 319 305 41 6.538 6.408 1.873 0.7624 0.7904 0.7852 0.3623 +86 A B 86 ALA 98.69 319 305 40 6.538 6.408 1.826 0.7455 0.7854 0.7798 0.3188 +87 A B 87 PRO 98.50 319 305 40 6.538 6.408 1.826 0.7188 0.7580 0.7517 0.2636 +88 A B 88 LEU 98.67 319 305 40 6.538 6.408 1.826 0.7156 0.7543 0.7479 0.2541 +89 A B 89 GLY 98.20 319 305 40 6.538 6.408 1.826 0.6562 0.6915 0.6837 0.1768 +90 A B 90 THR 98.47 319 305 40 6.538 6.408 1.826 0.7210 0.7600 0.7537 0.2601 +91 A B 91 VAL 98.85 319 305 40 6.538 6.408 1.826 0.7447 0.7846 0.7789 0.3031 +92 A B 92 TYR 98.53 319 305 40 6.538 6.408 1.826 0.7350 0.7746 0.7686 0.2824 +93 A B 93 ARG 98.44 319 305 40 6.538 6.408 1.826 0.7035 0.7409 0.7340 0.2261 +94 A B 94 GLU 98.57 319 305 40 6.538 6.408 1.826 0.6979 0.7354 0.7284 0.2204 +95 A B 95 LEU 98.72 319 305 40 6.538 6.408 1.826 0.6950 0.7324 0.7253 0.2167 +96 A B 96 GLN 98.61 319 305 40 6.538 6.408 1.826 0.6690 0.7049 0.6973 0.1872 +97 A B 97 LYS 98.50 319 305 40 6.538 6.408 1.826 0.6361 0.6697 0.6614 0.1558 +98 A B 98 LEU 98.39 319 305 40 6.538 6.408 1.826 0.6185 0.6512 0.6427 0.1435 +99 A B 99 SER 98.49 319 305 40 6.538 6.408 1.826 0.5549 0.5840 0.5746 0.1065 +100 A B 100 LYS 98.51 319 305 40 6.538 6.408 1.826 0.5854 0.6162 0.6073 0.1231 +101 A B 101 PHE 98.80 319 305 40 6.538 6.408 1.826 0.6914 0.7289 0.7218 0.2123 +102 A B 102 ASP 98.61 319 305 40 6.538 6.408 1.826 0.6638 0.6996 0.6920 0.1821 +103 A B 103 GLU 98.65 319 305 40 6.538 6.408 1.826 0.6996 0.7372 0.7302 0.2227 +104 A B 104 GLN 98.65 319 305 40 6.538 6.408 1.826 0.7037 0.7421 0.7353 0.2295 +105 A B 105 ARG 98.69 319 305 40 6.538 6.408 1.826 0.7227 0.7621 0.7558 0.2586 +106 A B 106 THR 98.81 319 305 40 6.538 6.408 1.826 0.7433 0.7837 0.7779 0.2978 +107 A B 107 ALA 98.72 319 305 40 6.538 6.408 1.826 0.7457 0.7862 0.7805 0.3045 +108 A B 108 THR 98.67 319 305 40 6.538 6.408 1.826 0.7486 0.7894 0.7838 0.3177 +109 A B 109 TYR 98.81 319 305 40 6.538 6.408 1.826 0.7563 0.7967 0.7914 0.3385 +110 A B 110 ILE 98.84 319 305 41 6.538 6.408 1.873 0.7621 0.7907 0.7854 0.3528 +111 A B 111 THR 98.62 319 305 40 6.538 6.408 1.826 0.7598 0.8009 0.7956 0.3466 +112 A B 112 GLU 98.67 319 305 40 6.538 6.408 1.826 0.7593 0.8003 0.7951 0.3508 +113 A B 113 LEU 98.78 319 305 40 6.538 6.408 1.826 0.7548 0.7957 0.7902 0.3301 +114 A B 114 ALA 98.73 319 305 40 6.538 6.408 1.826 0.7590 0.8002 0.7949 0.3499 +115 A B 115 ASN 98.27 319 305 40 6.538 6.408 1.826 0.7681 0.8099 0.8049 0.3761 +116 A B 116 ALA 98.58 319 305 40 6.538 6.408 1.826 0.7659 0.8071 0.8021 0.3707 +117 A B 117 LEU 98.80 319 305 40 6.538 6.408 1.826 0.7686 0.8099 0.8050 0.3806 +118 A B 118 SER 98.52 319 305 40 6.538 6.408 1.826 0.7579 0.7995 0.7943 0.3560 +119 A B 119 TYR 98.15 319 305 40 6.538 6.408 1.826 0.7722 0.8144 0.8097 0.4070 +120 A B 120 CYS 98.52 319 305 40 6.538 6.408 1.826 0.7716 0.8140 0.8092 0.3935 +121 A B 121 HIS 98.23 319 305 40 6.538 6.408 1.826 0.7676 0.8098 0.8048 0.3838 +122 A B 122 SER 97.35 319 305 40 6.538 6.408 1.826 0.7481 0.7895 0.7841 0.3468 +123 A B 123 LYS 97.43 319 305 40 6.538 6.408 1.826 0.7516 0.7925 0.7872 0.3547 +124 A B 124 ARG 97.26 319 305 40 6.538 6.408 1.826 0.7524 0.7934 0.7880 0.3509 +125 A B 125 VAL 97.99 319 305 40 6.538 6.408 1.826 0.7669 0.8084 0.8034 0.3827 +126 A B 126 ILE 97.75 319 305 41 6.538 6.408 1.873 0.7687 0.7971 0.7921 0.3828 +127 A B 127 HIS 98.36 319 305 40 6.538 6.408 1.826 0.7618 0.8030 0.7979 0.3634 +128 A B 128 ARG 97.99 319 305 40 6.538 6.408 1.826 0.7549 0.7952 0.7898 0.3364 +129 A B 129 ASP 97.85 319 305 40 6.538 6.408 1.826 0.7407 0.7803 0.7745 0.3025 +130 A B 130 ILE 98.63 319 305 40 6.538 6.408 1.826 0.7374 0.7766 0.7707 0.2890 +131 A B 131 LYS 98.47 319 305 40 6.538 6.408 1.826 0.7170 0.7555 0.7491 0.2592 +132 A B 132 PRO 98.68 319 305 40 6.538 6.408 1.826 0.7288 0.7681 0.7619 0.2733 +133 A B 133 GLU 97.53 319 305 40 6.538 6.408 1.826 0.7312 0.7700 0.7639 0.2761 +134 A B 134 ASN 97.69 319 305 41 6.538 6.408 1.873 0.7576 0.7855 0.7800 0.3369 +135 A B 135 LEU 98.83 319 305 40 6.538 6.408 1.826 0.7550 0.7954 0.7900 0.3307 +136 A B 136 LEU 98.86 319 305 40 6.538 6.408 1.826 0.7540 0.7947 0.7892 0.3275 +137 A B 137 LEU 98.84 319 305 40 6.538 6.408 1.826 0.7430 0.7828 0.7771 0.3024 +138 A B 138 GLY 98.37 319 305 40 6.538 6.408 1.826 0.6825 0.7198 0.7125 0.2060 +139 A B 139 SER 97.67 319 305 40 6.538 6.408 1.826 0.6536 0.6894 0.6817 0.1803 +140 A B 140 ALA 97.47 319 305 40 6.538 6.408 1.826 0.6343 0.6690 0.6609 0.1622 +141 A B 141 GLY 98.01 319 305 40 6.538 6.408 1.826 0.6490 0.6841 0.6762 0.1707 +142 A B 142 GLU 98.10 319 305 40 6.538 6.408 1.826 0.6969 0.7349 0.7281 0.2292 +143 A B 143 LEU 98.73 319 305 40 6.538 6.408 1.826 0.7416 0.7816 0.7759 0.3031 +144 A B 144 LYS 98.74 319 305 40 6.538 6.408 1.826 0.7501 0.7901 0.7847 0.3256 +145 A B 145 ILE 98.91 319 305 40 6.538 6.408 1.826 0.7645 0.8055 0.8004 0.3652 +146 A B 146 ALA 98.36 319 305 40 6.538 6.408 1.826 0.7368 0.7757 0.7697 0.2891 +147 A B 147 ASP 97.24 319 305 41 6.538 6.408 1.873 0.7490 0.7760 0.7704 0.3258 +148 A B 148 PHE 97.86 319 305 41 6.538 6.408 1.873 0.7596 0.7874 0.7821 0.3539 +149 A B 149 GLY 95.97 319 305 40 6.538 6.408 1.826 0.7148 0.7519 0.7455 0.2532 +150 A B 150 TRP 96.07 319 305 41 6.538 6.408 1.873 0.7447 0.7721 0.7664 0.3175 +151 A B 151 SER 96.98 319 305 40 6.538 6.408 1.826 0.7369 0.7761 0.7702 0.3057 +152 A B 152 VAL 96.48 319 305 40 6.538 6.408 1.826 0.7556 0.7960 0.7908 0.3585 +153 A B 153 HIS 95.66 319 305 40 6.538 6.408 1.826 0.7484 0.7889 0.7835 0.3486 +154 A B 154 ALA 94.34 319 305 40 6.538 6.408 1.826 0.6981 0.7357 0.7291 0.2532 +155 A B 155 PRO 92.45 319 305 40 6.538 6.408 1.826 0.5944 0.6259 0.6176 0.1559 +156 A B 156 SER 84.59 319 305 32 6.538 6.408 1.388 0.4308 0.5081 0.4991 0.0562 +157 A B 157 SER 81.72 319 305 12 6.538 6.408 1.000 0.2627 0.4783 0.4687 0.0227 +158 A B 158 ARG 92.58 319 305 37 6.538 6.408 1.675 0.4979 0.5417 0.5326 0.0862 +159 A B 159 ARG 96.24 319 305 40 6.538 6.408 1.826 0.6568 0.6904 0.6828 0.1898 +160 A B 160 TPO 96.72 319 305 40 6.538 6.408 1.826 0.6157 0.6468 0.6384 0.1504 +161 A B 161 TPO 95.99 319 305 40 6.538 6.408 1.826 0.6717 0.7061 0.6987 0.1999 +162 A B 162 LEU 95.69 319 305 41 6.538 6.408 1.873 0.6560 0.6793 0.6716 0.1859 +163 A B 163 CYS 95.45 319 305 40 6.538 6.408 1.826 0.6508 0.6840 0.6762 0.1774 +164 A B 164 GLY 94.23 319 305 40 6.538 6.408 1.826 0.6225 0.6535 0.6452 0.1518 +165 A B 165 THR 96.48 319 305 40 6.538 6.408 1.826 0.6508 0.6836 0.6758 0.1752 +166 A B 166 LEU 97.20 319 305 40 6.538 6.408 1.826 0.6493 0.6818 0.6739 0.1716 +167 A B 167 ASP 98.37 319 305 40 6.538 6.408 1.826 0.6802 0.7154 0.7080 0.2007 +168 A B 168 TYR 98.46 319 305 41 6.538 6.408 1.873 0.7101 0.7356 0.7289 0.2413 +169 A B 169 LEU 98.10 319 305 40 6.538 6.408 1.826 0.6869 0.7219 0.7147 0.2079 +170 A B 170 PRO 98.25 319 305 40 6.538 6.408 1.826 0.6894 0.7253 0.7181 0.2122 +171 A B 171 PRO 98.12 319 305 40 6.538 6.408 1.826 0.6970 0.7336 0.7266 0.2217 +172 A B 172 GLU 96.87 319 305 40 6.538 6.408 1.826 0.7001 0.7367 0.7298 0.2278 +173 A B 173 MET 96.43 319 305 40 6.538 6.408 1.826 0.6807 0.7160 0.7087 0.2033 +174 A B 174 ILE 94.52 319 305 40 6.538 6.408 1.826 0.5864 0.6159 0.6071 0.1270 +175 A B 175 GLU 93.99 319 305 40 6.538 6.408 1.826 0.6193 0.6505 0.6421 0.1485 +176 A B 176 GLY 91.71 319 305 40 6.538 6.408 1.826 0.5571 0.5846 0.5755 0.1118 +177 A B 177 ARG 94.10 319 305 40 6.538 6.408 1.826 0.6277 0.6596 0.6514 0.1594 +178 A B 178 MET 95.56 319 305 40 6.538 6.408 1.826 0.6787 0.7140 0.7067 0.2047 +179 A B 179 HIS 96.92 319 305 40 6.538 6.408 1.826 0.7200 0.7584 0.7521 0.2660 +180 A B 180 ASP 97.02 319 305 40 6.538 6.408 1.826 0.7050 0.7425 0.7359 0.2435 +181 A B 181 GLU 97.58 319 305 40 6.538 6.408 1.826 0.7072 0.7449 0.7383 0.2465 +182 A B 182 LYS 98.25 319 305 40 6.538 6.408 1.826 0.7405 0.7802 0.7743 0.2995 +183 A B 183 VAL 98.33 319 305 40 6.538 6.408 1.826 0.7422 0.7817 0.7758 0.2981 +184 A B 184 ASP 98.63 319 305 40 6.538 6.408 1.826 0.7582 0.7986 0.7933 0.3495 +185 A B 185 LEU 98.81 319 305 40 6.538 6.408 1.826 0.7550 0.7955 0.7899 0.3242 +186 A B 186 TRP 98.85 319 305 40 6.538 6.408 1.826 0.7542 0.7944 0.7889 0.3257 +187 A B 187 SER 98.70 319 305 40 6.538 6.408 1.826 0.7171 0.7550 0.7484 0.2479 +188 A B 188 LEU 98.81 319 305 40 6.538 6.408 1.826 0.7303 0.7691 0.7629 0.2692 +189 A B 189 GLY 98.87 319 305 40 6.538 6.408 1.826 0.7298 0.7689 0.7627 0.2695 +190 A B 190 VAL 98.89 319 305 40 6.538 6.408 1.826 0.7467 0.7867 0.7809 0.3047 +191 A B 191 LEU 98.87 319 305 40 6.538 6.408 1.826 0.7271 0.7659 0.7596 0.2595 +192 A B 192 CYS 98.91 319 305 41 6.538 6.408 1.873 0.7489 0.7769 0.7711 0.3040 +193 A B 193 TYR 98.92 319 305 40 6.538 6.408 1.826 0.7484 0.7887 0.7830 0.3061 +194 A B 194 GLU 98.93 319 305 40 6.538 6.408 1.826 0.7359 0.7755 0.7695 0.2804 +195 A B 195 PHE 98.95 319 305 40 6.538 6.408 1.826 0.7388 0.7787 0.7727 0.2856 +196 A B 196 LEU 98.85 319 305 40 6.538 6.408 1.826 0.7287 0.7684 0.7621 0.2687 +197 A B 197 VAL 98.82 319 305 40 6.538 6.408 1.826 0.6954 0.7332 0.7262 0.2188 +198 A B 198 GLY 98.61 319 305 40 6.538 6.408 1.826 0.6079 0.6400 0.6313 0.1354 +199 A B 199 LYS 98.49 319 305 40 6.538 6.408 1.826 0.5637 0.5920 0.5827 0.1102 +200 A B 200 PRO 98.71 319 305 40 6.538 6.408 1.826 0.6283 0.6610 0.6527 0.1509 +201 A B 201 PRO 98.75 319 305 40 6.538 6.408 1.826 0.6642 0.6993 0.6915 0.1815 +202 A B 202 PHE 98.64 319 305 40 6.538 6.408 1.826 0.6737 0.7089 0.7014 0.1935 +203 A B 203 GLU 97.82 319 305 40 6.538 6.408 1.826 0.5590 0.5870 0.5777 0.1088 +204 A B 204 ALA 97.67 319 305 40 6.538 6.408 1.826 0.5165 0.5426 0.5331 0.0908 +205 A B 205 ASN 96.76 319 305 36 6.538 6.408 1.621 0.3984 0.4306 0.4209 0.0452 +206 A B 206 THR 97.19 319 305 40 6.538 6.408 1.826 0.4627 0.4849 0.4752 0.0719 +207 A B 207 TYR 96.99 319 305 40 6.538 6.408 1.826 0.4931 0.5164 0.5067 0.0811 +208 A B 208 GLN 97.44 319 305 40 6.538 6.408 1.826 0.5353 0.5617 0.5523 0.0980 +209 A B 209 GLU 98.20 319 305 40 6.538 6.408 1.826 0.6072 0.6382 0.6295 0.1353 +210 A B 210 THR 98.43 319 305 40 6.538 6.408 1.826 0.6624 0.6968 0.6891 0.1819 +211 A B 211 TYR 97.99 319 305 40 6.538 6.408 1.826 0.6298 0.6615 0.6532 0.1523 +212 A B 212 LYS 98.08 319 305 40 6.538 6.408 1.826 0.6290 0.6610 0.6527 0.1516 +213 A B 213 ARG 98.63 319 305 40 6.538 6.408 1.826 0.6746 0.7099 0.7025 0.1940 +214 A B 214 ILE 98.69 319 305 40 6.538 6.408 1.826 0.7032 0.7403 0.7335 0.2301 +215 A B 215 SER 98.19 319 305 40 6.538 6.408 1.826 0.6548 0.6884 0.6805 0.1732 +216 A B 216 ARG 98.31 319 305 40 6.538 6.408 1.826 0.6239 0.6555 0.6470 0.1472 +217 A B 217 VAL 98.51 319 305 40 6.538 6.408 1.826 0.6510 0.6850 0.6772 0.1725 +218 A B 218 GLU 98.26 319 305 40 6.538 6.408 1.826 0.5735 0.6024 0.5933 0.1167 +219 A B 219 PHE 98.52 319 305 40 6.538 6.408 1.826 0.6108 0.6426 0.6340 0.1393 +220 A B 220 THR 98.59 319 305 40 6.538 6.408 1.826 0.5336 0.5603 0.5508 0.0958 +221 A B 221 PHE 98.71 319 305 40 6.538 6.408 1.826 0.6486 0.6832 0.6753 0.1703 +222 A B 222 PRO 98.63 319 305 40 6.538 6.408 1.826 0.5967 0.6282 0.6194 0.1297 +223 A B 223 ASP 98.48 319 305 40 6.538 6.408 1.826 0.4789 0.5027 0.4929 0.0754 +224 A B 224 PHE 98.44 319 305 40 6.538 6.408 1.826 0.6199 0.6530 0.6445 0.1452 +225 A B 225 VAL 98.65 319 305 40 6.538 6.408 1.826 0.6661 0.7019 0.6942 0.1838 +226 A B 226 THR 98.76 319 305 40 6.538 6.408 1.826 0.6439 0.6786 0.6705 0.1632 +227 A B 227 GLU 98.73 319 305 40 6.538 6.408 1.826 0.6235 0.6565 0.6481 0.1477 +228 A B 228 GLY 98.74 319 305 40 6.538 6.408 1.826 0.6620 0.6977 0.6899 0.1799 +229 A B 229 ALA 98.84 319 305 40 6.538 6.408 1.826 0.6995 0.7372 0.7302 0.2216 +230 A B 230 ARG 98.89 319 305 40 6.538 6.408 1.826 0.7110 0.7494 0.7427 0.2374 +231 A B 231 ASP 98.81 319 305 40 6.538 6.408 1.826 0.7233 0.7626 0.7562 0.2582 +232 A B 232 LEU 98.87 319 305 40 6.538 6.408 1.826 0.7387 0.7781 0.7721 0.2836 +233 A B 233 ILE 98.92 319 305 40 6.538 6.408 1.826 0.7390 0.7781 0.7721 0.2874 +234 A B 234 SER 98.80 319 305 40 6.538 6.408 1.826 0.6983 0.7355 0.7285 0.2202 +235 A B 235 ARG 98.80 319 305 40 6.538 6.408 1.826 0.7113 0.7491 0.7424 0.2400 +236 A B 236 LEU 98.85 319 305 40 6.538 6.408 1.826 0.7325 0.7712 0.7650 0.2742 +237 A B 237 LEU 98.84 319 305 40 6.538 6.408 1.826 0.7275 0.7659 0.7596 0.2682 +238 A B 238 LYS 98.77 319 305 40 6.538 6.408 1.826 0.6915 0.7276 0.7205 0.2128 +239 A B 239 HIS 98.61 319 305 40 6.538 6.408 1.826 0.7061 0.7438 0.7370 0.2364 +240 A B 240 ASN 98.45 319 305 40 6.538 6.408 1.826 0.6947 0.7313 0.7243 0.2218 +241 A B 241 PRO 98.27 319 305 40 6.538 6.408 1.826 0.6747 0.7100 0.7025 0.1978 +242 A B 242 SER 97.97 319 305 40 6.538 6.408 1.826 0.6488 0.6826 0.6746 0.1714 +243 A B 243 GLN 98.57 319 305 40 6.538 6.408 1.826 0.6624 0.6973 0.6896 0.1820 +244 A B 244 ARG 98.74 319 305 40 6.538 6.408 1.826 0.7048 0.7428 0.7361 0.2360 +245 A B 245 PRO 98.55 319 305 40 6.538 6.408 1.826 0.6692 0.7051 0.6975 0.1909 +246 A B 246 MET 98.37 319 305 40 6.538 6.408 1.826 0.6941 0.7316 0.7246 0.2227 +247 A B 247 LEU 98.55 319 305 40 6.538 6.408 1.826 0.7118 0.7499 0.7433 0.2474 +248 A B 248 ARG 98.05 319 305 40 6.538 6.408 1.826 0.6867 0.7240 0.7169 0.2155 +249 A B 249 GLU 98.38 319 305 40 6.538 6.408 1.826 0.7072 0.7456 0.7389 0.2363 +250 A B 250 VAL 98.60 319 305 40 6.538 6.408 1.826 0.7345 0.7739 0.7678 0.2797 +251 A B 251 LEU 98.34 319 305 40 6.538 6.408 1.826 0.7287 0.7680 0.7618 0.2721 +252 A B 252 GLU 98.14 319 305 40 6.538 6.408 1.826 0.6938 0.7317 0.7247 0.2250 +253 A B 253 HIS 98.49 319 305 40 6.538 6.408 1.826 0.7198 0.7591 0.7527 0.2573 +254 A B 254 PRO 98.44 319 305 40 6.538 6.408 1.826 0.6673 0.7032 0.6955 0.1860 +255 A B 255 TRP 98.63 319 305 40 6.538 6.408 1.826 0.7193 0.7583 0.7519 0.2521 +256 A B 256 ILE 98.55 319 305 40 6.538 6.408 1.826 0.7142 0.7526 0.7460 0.2424 +257 A B 257 THR 98.12 319 305 40 6.538 6.408 1.826 0.6663 0.7022 0.6946 0.1862 +258 A B 258 ALA 98.06 319 305 40 6.538 6.408 1.826 0.6400 0.6741 0.6659 0.1588 +259 A B 259 ASN 97.85 319 305 40 6.538 6.408 1.826 0.6574 0.6928 0.6850 0.1756 +260 A B 260 SER 96.74 319 305 39 6.538 6.408 1.777 0.5418 0.5779 0.5686 0.0999 +261 A B 261 SER 93.41 319 305 36 6.538 6.408 1.621 0.3498 0.3814 0.3720 0.0370 +262 A B 262 LYS 87.07 319 305 21 6.538 6.408 1.000 0.2903 0.3534 0.3444 0.0128 +263 A B 263 PRO 83.36 319 305 3 6.538 6.408 1.000 0.2191 0.3186 0.3099 0.0108 +264 A B 264 SER 79.86 319 305 1 6.538 6.408 1.000 0.1920 0.3037 0.2952 0.0101 +265 A B 265 ASN 74.29 319 305 0 6.538 6.408 1.000 0.1318 0.0000 0.0000 0.0000 +266 A B 266 CYS 57.54 319 305 0 6.538 6.408 1.000 0.0807 0.0000 0.0000 0.0000 +267 A B 267 GLN 40.50 319 305 0 6.538 6.408 1.000 0.0647 0.0000 0.0000 0.0000 +268 A B 268 ASN 33.86 319 305 0 6.538 6.408 1.000 0.0556 0.0000 0.0000 0.0000 +269 A B 269 LYS 34.25 319 305 0 6.538 6.408 1.000 0.0536 0.0000 0.0000 0.0000 +270 A B 270 GLU 28.10 319 305 0 6.538 6.408 1.000 0.0495 0.0000 0.0000 0.0000 +271 A B 271 SER 28.59 319 305 0 6.538 6.408 1.000 0.0467 0.0000 0.0000 0.0000 +272 A B 272 ALA 32.35 319 305 0 6.538 6.408 1.000 0.0471 0.0000 0.0000 0.0000 +273 A B 273 SER 26.88 319 305 0 6.538 6.408 1.000 0.0456 0.0000 0.0000 0.0000 +274 A B 274 LYS 30.03 319 305 0 6.538 6.408 1.000 0.0452 0.0000 0.0000 0.0000 +275 A B 275 GLN 26.54 319 305 0 6.538 6.408 1.000 0.0449 0.0000 0.0000 0.0000 +276 A B 276 SER 28.42 319 305 0 6.538 6.408 1.000 0.0445 0.0000 0.0000 0.0000 +277 B A 1 MET 35.32 319 301 0 6.538 6.370 1.000 0.0487 0.0000 0.0000 0.0000 +278 B A 2 SER 36.27 319 301 0 6.538 6.370 1.000 0.0519 0.0000 0.0000 0.0000 +279 B A 3 GLN 35.72 319 301 0 6.538 6.370 1.000 0.0567 0.0000 0.0000 0.0000 +280 B A 4 VAL 47.28 319 301 0 6.538 6.370 1.000 0.0615 0.0000 0.0000 0.0000 +281 B A 5 LYS 49.69 319 301 0 6.538 6.370 1.000 0.0668 0.0000 0.0000 0.0000 +282 B A 6 SER 64.13 319 301 3 6.538 6.370 1.000 0.0786 0.3184 0.3072 0.0108 +283 B A 7 SER 85.98 319 301 16 6.538 6.370 1.000 0.1410 0.4218 0.4097 0.0179 +284 B A 8 TYR 96.51 319 301 267 6.538 6.370 6.032 0.6131 0.6297 0.6187 0.5954 +285 B A 9 SER 96.39 319 301 267 6.538 6.370 6.032 0.7435 0.7638 0.7549 0.7356 +286 B A 10 TYR 97.44 319 301 268 6.538 6.370 6.043 0.8171 0.8377 0.8309 0.8165 +287 B A 11 ASP 96.77 319 301 268 6.538 6.370 6.043 0.8440 0.8653 0.8594 0.8469 +288 B A 12 ALA 96.80 319 301 268 6.538 6.370 6.043 0.8257 0.8466 0.8401 0.8263 +289 B A 13 PRO 96.37 319 301 268 6.538 6.370 6.043 0.8117 0.8321 0.8252 0.8105 +290 B A 14 SER 96.19 319 301 267 6.538 6.370 6.032 0.7535 0.7742 0.7655 0.7468 +291 B A 15 ASP 95.30 319 301 267 6.538 6.370 6.032 0.7144 0.7338 0.7244 0.7040 +292 B A 16 PHE 95.49 319 301 267 6.538 6.370 6.032 0.7578 0.7786 0.7701 0.7516 +293 B A 17 ILE 94.81 319 301 267 6.538 6.370 6.032 0.7454 0.7658 0.7570 0.7378 +294 B A 18 ASN 93.90 319 301 267 6.538 6.370 6.032 0.7107 0.7299 0.7202 0.6994 +295 B A 19 PHE 94.62 319 301 267 6.538 6.370 6.032 0.7102 0.7294 0.7199 0.6992 +296 B A 20 SER 91.71 319 301 265 6.538 6.370 6.012 0.5373 0.5533 0.5418 0.5163 +297 B A 21 SER 83.26 319 301 46 6.538 6.370 2.095 0.2228 0.4550 0.4432 0.0942 +298 B A 22 LEU 71.07 319 301 9 6.538 6.370 1.000 0.1294 0.4013 0.3892 0.0161 +299 B A 23 ASP 58.65 319 301 3 6.538 6.370 1.000 0.0839 0.3266 0.3153 0.0112 +300 B A 24 ASP 50.01 319 301 0 6.538 6.370 1.000 0.0665 0.0000 0.0000 0.0000 +301 B A 25 GLU 48.41 319 301 0 6.538 6.370 1.000 0.0642 0.0000 0.0000 0.0000 +302 B A 26 GLY 44.49 319 301 0 6.538 6.370 1.000 0.0644 0.0000 0.0000 0.0000 +303 B A 27 ASP 54.45 319 301 0 6.538 6.370 1.000 0.0703 0.0000 0.0000 0.0000 +304 B A 28 THR 59.00 319 301 0 6.538 6.370 1.000 0.0680 0.0000 0.0000 0.0000 +305 B A 29 GLN 58.92 319 301 2 6.538 6.370 1.000 0.0731 0.3382 0.3267 0.0118 +306 B A 30 ASN 83.45 319 301 16 6.538 6.370 1.000 0.1326 0.4077 0.3958 0.0178 +307 B A 31 ILE 92.45 319 301 266 6.538 6.370 6.022 0.5419 0.5566 0.5447 0.5189 +308 B A 32 ASP 95.35 319 301 268 6.538 6.370 6.043 0.7446 0.7630 0.7540 0.7351 +309 B A 33 SER 95.34 319 301 268 6.538 6.370 6.043 0.7735 0.7928 0.7845 0.7670 +310 B A 34 TRP 96.46 319 301 268 6.538 6.370 6.043 0.8598 0.8815 0.8761 0.8647 +311 B A 35 PHE 97.08 319 301 268 6.538 6.370 6.043 0.8612 0.8830 0.8777 0.8665 +312 B A 36 GLU 95.53 319 301 268 6.538 6.370 6.043 0.7787 0.7980 0.7899 0.7727 +313 B A 37 GLU 94.58 319 301 268 6.538 6.370 6.043 0.7814 0.8007 0.7927 0.7756 +314 B A 38 LYS 94.24 319 301 268 6.538 6.370 6.043 0.7682 0.7871 0.7786 0.7607 +315 B A 39 ALA 93.42 319 301 268 6.538 6.370 6.043 0.7377 0.7558 0.7465 0.7272 +316 B A 40 ASN 91.93 319 301 267 6.538 6.370 6.032 0.5671 0.5816 0.5697 0.5446 +317 B A 41 LEU 85.02 319 301 78 6.538 6.370 3.134 0.2644 0.4222 0.4103 0.1548 +318 B A 42 GLU 67.58 319 301 2 6.538 6.370 1.000 0.0874 0.3512 0.3396 0.0127 +319 B A 43 ASN 59.00 319 301 1 6.538 6.370 1.000 0.0694 0.3124 0.3013 0.0105 diff --git a/tests/test_ipsae.py b/tests/test_ipsae.py new file mode 100644 index 0000000..1936355 --- /dev/null +++ b/tests/test_ipsae.py @@ -0,0 +1,273 @@ +# Tests for the ipsae package. +# +# The regression tests verify that the packaged code reproduces the output of +# the original monolithic ipsae.py script byte-for-byte on the bundled +# AlphaFold2 and AlphaFold3 examples (fixtures in tests/expected were +# generated with the original script). + +import gzip +import json +import shutil +from pathlib import Path + +import numpy as np +import pytest + +import ipsae +from ipsae.api import cutoff_string, detect_model_type +from ipsae.cli import main as cli_main +from ipsae.scoring import calc_d0, calc_d0_array, ptm_func +from ipsae.utils import contiguous_ranges + +REPO = Path(__file__).resolve().parents[1] +EXAMPLE = REPO / "Example" +EXPECTED = Path(__file__).resolve().parent / "expected" + +AF3_JSON = EXAMPLE / "fold_aurka_0_tpx2_0_full_data_0.json" +AF3_CIF = EXAMPLE / "fold_aurka_0_tpx2_0_model_0.cif" +AF2_JSON_GZ = EXAMPLE / "RAF1_KSR1_MEK1_9f755_scores_alphafold2_multimer_v3_model_1_seed_000.json.gz" +AF2_PDB = EXAMPLE / "RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000.pdb" + + +# --------------------------------------------------------------------------- +# Unit tests +# --------------------------------------------------------------------------- + +def test_ptm_func_scalar_and_array(): + assert ptm_func(0.0, 5.0) == 1.0 + assert ptm_func(5.0, 5.0) == pytest.approx(0.5) + values = ptm_func(np.array([0.0, 5.0, 10.0]), 5.0) + assert values == pytest.approx([1.0, 0.5, 0.2]) + + +def test_calc_d0_minimum_values(): + # short chains are clamped to the minimum d0 + assert calc_d0(1, 'protein') == 1.0 + assert calc_d0(27, 'protein') == 1.0 + assert calc_d0(1, 'nucleic_acid') == 2.0 + # Yang & Skolnick formula above the cutoff + assert calc_d0(100, 'protein') == pytest.approx(1.24 * (100 - 15) ** (1 / 3) - 1.8) + + +def test_calc_d0_array_matches_scalar_for_large_L(): + lengths = [50, 100, 500, 1571] + array_values = calc_d0_array(lengths, 'protein') + for length, value in zip(lengths, array_values): + assert value == pytest.approx(calc_d0(length, 'protein')) + + +def test_calc_d0_array_minimum(): + values = calc_d0_array([0, 1, 26], 'protein') + assert np.all(values >= 1.0) + values_na = calc_d0_array([0, 1, 26], 'nucleic_acid') + assert np.all(values_na >= 2.0) + + +def test_contiguous_ranges(): + assert contiguous_ranges(set()) is None + assert contiguous_ranges({5}) == "5" + assert contiguous_ranges({1, 2, 3, 7, 9, 10}) == "1-3+7+9-10" + + +def test_cutoff_string_padding(): + assert cutoff_string(5.0) == "05" + assert cutoff_string(10.0) == "10" + assert cutoff_string(15.0) == "15" + + +def test_detect_model_type(): + assert detect_model_type("scores.json", "model.pdb") == ("af2", "pdb") + assert detect_model_type("scores.json.gz", "model.pdb") == ("af2", "pdb") + assert detect_model_type("scores.pkl", "model.pdb") == ("af2", "pdb") + assert detect_model_type("full_data_0.json", "model.cif") == ("af3", "cif") + assert detect_model_type("full_data_0.json.gz", "model.cif") == ("af3", "cif") + assert detect_model_type("pae_model.npz", "model.cif") == ("boltz", "cif") + assert detect_model_type("pae_model.npz", "model.pdb") == ("boltz", "pdb") + with pytest.raises(ValueError): + detect_model_type("scores.txt", "model.pdb") + with pytest.raises(ValueError): + detect_model_type("scores.json", "model.xyz") + + +# --------------------------------------------------------------------------- +# Regression tests against the original script's outputs +# --------------------------------------------------------------------------- + +def run_cli(tmp_path, monkeypatch, pae_name, structure_name, pae, dist, extra=()): + monkeypatch.chdir(tmp_path) + exit_code = cli_main([pae_name, structure_name, pae, dist, *extra]) + assert exit_code == 0 + + +def test_af3_outputs_match_original(tmp_path, monkeypatch): + shutil.copy(AF3_JSON, tmp_path) + shutil.copy(AF3_CIF, tmp_path) + run_cli(tmp_path, monkeypatch, AF3_JSON.name, AF3_CIF.name, "10", "10") + + stem = "fold_aurka_0_tpx2_0_model_0_10_10" + for suffix in (".txt", "_byres.txt", ".pml"): + produced = (tmp_path / (stem + suffix)).read_text() + expected = (EXPECTED / (stem + suffix)).read_text() + assert produced == expected, f"{stem + suffix} differs from the original script output" + + +def test_af2_outputs_match_original(tmp_path, monkeypatch): + with gzip.open(AF2_JSON_GZ, "rb") as handle: + (tmp_path / AF2_JSON_GZ.name[:-3]).write_bytes(handle.read()) + shutil.copy(AF2_PDB, tmp_path) + run_cli(tmp_path, monkeypatch, AF2_JSON_GZ.name[:-3], AF2_PDB.name, "15", "15") + + stem = "RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15" + for suffix in (".txt", ".pml"): + produced = (tmp_path / (stem + suffix)).read_text() + expected = (EXPECTED / (stem + suffix)).read_text() + assert produced == expected, f"{stem + suffix} differs from the original script output" + + produced = (tmp_path / (stem + "_byres.txt")).read_text() + with gzip.open(EXPECTED / (stem + "_byres.txt.gz"), "rt") as handle: + expected = handle.read() + assert produced == expected, "by-residue file differs from the original script output" + + +def test_af2_gzipped_json_gives_same_scores(tmp_path, monkeypatch): + shutil.copy(AF2_JSON_GZ, tmp_path) + shutil.copy(AF2_PDB, tmp_path) + run_cli(tmp_path, monkeypatch, AF2_JSON_GZ.name, AF2_PDB.name, "15", "15") + + stem = "RAF1_KSR1_MEK1_9f755_unrelaxed_alphafold2_multimer_v3_model_1_seed_000_15_15" + produced = (tmp_path / (stem + ".txt")).read_text() + expected = (EXPECTED / (stem + ".txt")).read_text() + assert produced == expected + + +def test_csv_output(tmp_path, monkeypatch): + shutil.copy(AF3_JSON, tmp_path) + shutil.copy(AF3_CIF, tmp_path) + run_cli(tmp_path, monkeypatch, AF3_JSON.name, AF3_CIF.name, "10", "10", extra=("--csv",)) + + csv_path = tmp_path / "fold_aurka_0_tpx2_0_model_0_10_10.csv" + assert csv_path.exists() + lines = csv_path.read_text().strip().splitlines() + assert lines[0].startswith("Chn1,Chn2,PAE,Dist,Type,ipSAE,") + assert len(lines) == 4 # header + asym A->B + asym B->A + max + assert lines[1].startswith("A,B,10,10,asym,0.448952,") + assert lines[3].startswith("A,B,10,10,max,0.866498,") + + +def test_api_scores(tmp_path): + result = ipsae.score_interactions(str(AF3_JSON), str(AF3_CIF), 10, 10) + + assert len(result.chain_pairs) == 3 + assert len(result.residues) == result.structure.numres # two chains: each aligned once + + asym_ab = result.get_score("A", "B", "ipSAE", "asym") + asym_ba = result.get_score("B", "A", "ipSAE", "asym") + max_ab = result.get_score("A", "B", "ipSAE", "max") + assert max_ab == max(asym_ab, asym_ba) + assert asym_ab == pytest.approx(0.448952, abs=1e-6) + assert asym_ba == pytest.approx(0.866498, abs=1e-6) + + with pytest.raises(KeyError): + result.get_score("A", "B", "not_a_metric") + + paths = result.write_outputs(output_stem=str(tmp_path / "af3_scores")) + assert Path(paths["scores"]).exists() + assert Path(paths["byres"]).exists() + assert Path(paths["pml"]).exists() + csv_path = result.to_csv(str(tmp_path / "af3_scores.csv")) + assert Path(csv_path).exists() + + +# --------------------------------------------------------------------------- +# Synthetic-model tests for the fixed scoring bugs +# --------------------------------------------------------------------------- + +def write_gly_pdb(path, chain_specs, spacing=2.0): + """Write a synthetic PDB with GLY CA atoms; chain_specs = [(chain, nres), ...].""" + lines = [] + serial = 0 + for offset, (chain, nres) in enumerate(chain_specs): + for resnum in range(1, nres + 1): + serial += 1 + x, y, z = float(resnum), offset * spacing, 0.0 + lines.append( + f"ATOM {serial:5d} CA GLY {chain}{resnum:4d} " + f"{x:8.3f}{y:8.3f}{z:8.3f} 1.00 0.00 C\n") + path.write_text("".join(lines) + "END\n") + + +def test_max_scores_with_non_alphabetical_chain_order(tmp_path): + """Chain B before chain A in the file: the pair maximum must still be the + maximum over both asymmetric directions (bug in the original script).""" + nres = 8 + pdb_path = tmp_path / "model.pdb" + write_gly_pdb(pdb_path, [("B", nres), ("A", nres)]) + + # Residues 0-7 = chain B, residues 8-15 = chain A. + # A-aligned scores of B (rows 8-15, cols 0-7) get much better PAE than + # B-aligned scores of A, so the pair maximum comes from the A->B direction. + numres = 2 * nres + pae = np.full((numres, numres), 3.0) + pae[:nres, nres:] = 8.0 # B aligned -> A scored (worse) + pae[nres:, :nres] = 2.0 # A aligned -> B scored (better) + data = { + "plddt": [90.0] * numres, + "pae": pae.tolist(), + "iptm": 0.5, + "ptm": 0.5, + } + json_path = tmp_path / "scores.json" + json_path.write_text(json.dumps(data)) + + result = ipsae.score_interactions(str(json_path), str(pdb_path), 10, 10) + + assert list(result.structure.unique_chains) == ["B", "A"] + + scores = result.scores + for max_dict, asym_dict in ( + (scores.ipsae_d0res_max, scores.ipsae_d0res_asym), + (scores.ipsae_d0chn_max, scores.ipsae_d0chn_asym), + (scores.ipsae_d0dom_max, scores.ipsae_d0dom_asym), + (scores.iptm_d0chn_max, scores.iptm_d0chn_asym), + ): + expected_max = max(asym_dict["A"]["B"], asym_dict["B"]["A"]) + assert max_dict["A"]["B"] == expected_max + assert max_dict["B"]["A"] == expected_max + + # The better direction is A->B, which the original script dropped + assert scores.ipsae_d0res_asym["A"]["B"] > scores.ipsae_d0res_asym["B"]["A"] + assert result.get_score("A", "B", "ipSAE", "max") == scores.ipsae_d0res_asym["A"]["B"] + + +def make_boltz_inputs(tmp_path, confidence_payload): + nres = 8 + pdb_path = tmp_path / "model_0.pdb" + write_gly_pdb(pdb_path, [("A", nres), ("B", nres)]) + + numres = 2 * nres + pae = np.full((numres, numres), 4.0) + np.savez(tmp_path / "pae_model_0.npz", pae=pae) + np.savez(tmp_path / "plddt_model_0.npz", plddt=np.full(numres, 0.9)) # normalized + (tmp_path / "confidence_model_0.json").write_text(json.dumps(confidence_payload)) + return tmp_path / "pae_model_0.npz", pdb_path + + +def test_boltz_missing_pair_chains_iptm_does_not_crash(tmp_path, capsys): + """The original script crashed with a KeyError when the Boltz confidence + file had no 'pair_chains_iptm' key; it must fall back to ipTM = 0.""" + pae_path, pdb_path = make_boltz_inputs(tmp_path, {"confidence_score": 0.8}) + result = ipsae.score_interactions(str(pae_path), str(pdb_path), 10, 10) + assert "pair_chains_iptm" in capsys.readouterr().out + assert result.get_score("A", "B", "ipTM_af", "asym") == 0 + # normalized Boltz pLDDT values are rescaled to 0-100 + assert result.confidence.plddt == pytest.approx(np.full(16, 90.0)) + + +def test_boltz_pair_chains_iptm_used(tmp_path): + payload = {"pair_chains_iptm": {"0": {"0": 0.0, "1": 0.77}, "1": {"0": 0.66, "1": 0.0}}} + pae_path, pdb_path = make_boltz_inputs(tmp_path, payload) + result = ipsae.score_interactions(str(pae_path), str(pdb_path), 10, 10) + assert result.get_score("A", "B", "ipTM_af", "asym") == pytest.approx(0.77) + assert result.get_score("B", "A", "ipTM_af", "asym") == pytest.approx(0.66) + # the "max" row reports the larger of the two Boltz ipTM values + assert result.get_score("A", "B", "ipTM_af", "max") == pytest.approx(0.77)