diff --git a/api_paper_2024/example_1/ReadMe.md b/api_paper_2024/example_1/ReadMe.md new file mode 100644 index 0000000..1a1b871 --- /dev/null +++ b/api_paper_2024/example_1/ReadMe.md @@ -0,0 +1,10 @@ +# Extending Substructure Searching using the CSD Python API + +By searching the CSD using a SMARTS query through the CSD Python API and further inspect molecules as required. +Using SMARTS, it is possible to express a complex Isoflavone query which is recursive in nature. + +## To Run + +```bash +python isovflavone_search.py +``` diff --git a/api_paper_2024/example_1/data_files/demo_subset_of_pubchem.sdf b/api_paper_2024/example_1/data_files/demo_subset_of_pubchem.sdf new file mode 100644 index 0000000..e493fd9 --- /dev/null +++ b/api_paper_2024/example_1/data_files/demo_subset_of_pubchem.sdf @@ -0,0 +1,191668 @@ +3747 + --CCDC--041223 3D + + 37 39 0 0 0 0 0 0 0 0999 V2000 + 3.7320 -1.7568 0.0000 O 0 + 7.2622 -1.7327 0.0000 O 0 + 7.2622 1.2673 0.0000 O 0 + 6.3961 -0.2327 0.0000 C 0 + 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8\n14 16 8\n15 17 8\n16 21 8\n17 19 8\n19 21 8\n19 25 8\n25 26 8\n26 27 8\n29 31 8\n29 32 8\n31 33 8\n32 35 8\n33 34 8\n34 35 8\n38 40 8\n38 41 8\n39 42 8\n39 43 8\n4 17 8\n4 27 8\n40 45 8\n41 46 8\n42 48 8\n43 49 8\n44 45 8\n44 46 8\n47 48 8\n47 49 8', 'PUBCHEM_BOND_DEF_STEREO_COUNT': '0', 'PUBCHEM_BOND_UDEF_STEREO_COUNT': '0', 'PUBCHEM_CACTVS_COMPLEXITY': '1570', 'PUBCHEM_CACTVS_HBOND_ACCEPTOR': '10', 'PUBCHEM_CACTVS_HBOND_DONOR': '1', 'PUBCHEM_CACTVS_ROTATABLE_BOND': '9', 'PUBCHEM_CACTVS_SUBSKEYS': 'AAADcfB8PABgAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAGgQACAAADESg2AIyB4AABgKIAqBSAHBCCEAkIAAIiBkGiMgNJzaGNRqCeWCl4BUIuYeI7PzOMAADCAAIQABgAAYQABCAAAAAAAAAAA==', 'PUBCHEM_CACTVS_TAUTO_COUNT': '-1', 'PUBCHEM_CACTVS_TPSA': '159', 'PUBCHEM_COMPONENT_COUNT': '1', 'PUBCHEM_COMPOUND_CANONICALIZED': '1', 'PUBCHEM_COMPOUND_CID': '409500', 'PUBCHEM_COORDINATE_TYPE': '1\n5\n255', 'PUBCHEM_EXACT_MASS': '728.17498969', 'PUBCHEM_HEAVY_ATOM_COUNT': '51', 'PUBCHEM_ISOTOPIC_ATOM_COUNT': '0', 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8\n10 14 8\n10 23 8\n11 12 8\n11 15 8\n12 18 8\n14 22 8\n16 18 8\n21 22 8\n21 24 8\n23 24 8\n3 14 8\n3 20 8\n25 4 5\n8 15 8\n8 16 8\n9 13 8\n9 20 8', 'PUBCHEM_BOND_DEF_STEREO_COUNT': '0', 'PUBCHEM_BOND_UDEF_STEREO_COUNT': '0', 'PUBCHEM_CACTVS_COMPLEXITY': '630', 'PUBCHEM_CACTVS_HBOND_ACCEPTOR': '7', 'PUBCHEM_CACTVS_HBOND_DONOR': '0', 'PUBCHEM_CACTVS_ROTATABLE_BOND': '5', 'PUBCHEM_CACTVS_SUBSKEYS': 'AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAAAAAADBSgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGiMgNJzaENR6COWKl4BUKqYeI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==', 'PUBCHEM_CACTVS_TAUTO_COUNT': '-1', 'PUBCHEM_CACTVS_TPSA': '80.3', 'PUBCHEM_COMPONENT_COUNT': '1', 'PUBCHEM_COMPOUND_CANONICALIZED': '1', 'PUBCHEM_COMPOUND_CID': '984075', 'PUBCHEM_COORDINATE_TYPE': '1\n5\n255', 'PUBCHEM_EXACT_MASS': '382.10525291', 'PUBCHEM_HEAVY_ATOM_COUNT': '28', 'PUBCHEM_ISOTOPIC_ATOM_COUNT': '0', 'PUBCHEM_IUPAC_CAS_NAME': '(2R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-benzopyran-7-yl]oxy]propanoic acid 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'1 10 8\n1 15 8\n10 17 8\n11 14 8\n11 16 8\n12 19 8\n12 22 8\n16 17 8\n19 20 8\n20 21 8\n21 23 8\n22 23 8\n8 10 8\n8 13 8\n8 14 8\n9 13 8\n9 15 8', 'PUBCHEM_BOND_DEF_STEREO_COUNT': '0', 'PUBCHEM_BOND_UDEF_STEREO_COUNT': '0', 'PUBCHEM_CACTVS_COMPLEXITY': '687', 'PUBCHEM_CACTVS_HBOND_ACCEPTOR': '7', 'PUBCHEM_CACTVS_HBOND_DONOR': '0', 'PUBCHEM_CACTVS_ROTATABLE_BOND': '6', 'PUBCHEM_CACTVS_SUBSKEYS': 'AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACRQAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGiMgNJzaENR6COWKl4BUKqYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==', 'PUBCHEM_CACTVS_TAUTO_COUNT': '-1', 'PUBCHEM_CACTVS_TPSA': '80.3', 'PUBCHEM_COMPONENT_COUNT': '1', 'PUBCHEM_COMPOUND_CANONICALIZED': '1', 'PUBCHEM_COMPOUND_CID': '984127', 'PUBCHEM_COORDINATE_TYPE': '1\n5\n255', 'PUBCHEM_EXACT_MASS': '410.13655304', 'PUBCHEM_HEAVY_ATOM_COUNT': '30', 'PUBCHEM_ISOTOPIC_ATOM_COUNT': '0', 'PUBCHEM_IUPAC_CAS_NAME': '2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-1-benzopyran-7-yl]oxy]acetic 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'(2R)-2-[3-(3,4-dimethoxyphenyl)-4-keto-2-(trifluoromethyl)chromen-7-yl]oxypropionic acid ethyl ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H21F3O7', 'PUBCHEM_MOLECULAR_WEIGHT': '466.4', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '466.12393749', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCOC(=O)[C@@H](C)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4.7'} + +$$$$ +1181131 + --CCDC--041223 3D + + 44 46 0 0 0 0 0 0 0 0999 V2000 + 9.4942 -0.9510 0.0000 F 0 + 9.8602 -2.3170 0.0000 F 0 + 8.4942 -2.6830 0.0000 F 0 + 7.2622 -1.8170 0.0000 O 0 + 7.2622 1.1830 0.0000 O 0 + 11.5923 -0.3170 0.0000 O 0 + 3.7320 -1.8411 0.0000 O 0 + 11.5923 1.6830 0.0000 O 0 + 2.8602 -0.3445 0.0000 O 0 + 8.1282 -0.3170 0.0000 C 0 + 6.3961 -0.3170 0.0000 C 0 + 8.9942 0.1830 0.0000 C 0 + 8.1282 -1.3170 0.0000 C 0 + 7.2622 0.1830 0.0000 C 0 + 6.3961 -1.3170 0.0000 C 0 + 9.8602 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'2-[4-keto-3-(2-methoxyphenyl)chromen-7-yl]oxyacetic acid benzyl ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C25H20O6', 'PUBCHEM_MOLECULAR_WEIGHT': '416.4', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '416.12598835', 'PUBCHEM_OPENEYE_CAN_SMILES': 'COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)OCC4=CC=CC=C4', 'PUBCHEM_OPENEYE_ISO_SMILES': 'COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)OCC4=CC=CC=C4', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4.5'} + +$$$$ +1182914 + --CCDC--041223 3D + + 54 57 0 0 0 0 0 0 0 0999 V2000 + 11.5980 -1.2346 0.0000 O 0 + 8.0679 -1.2587 0.0000 O 0 + 5.4679 -0.7688 0.0000 O 0 + 11.5980 1.7654 0.0000 O 0 + 14.1961 -0.7346 0.0000 O 0 + 6.3397 -2.2654 0.0000 O 0 + 10.7320 0.2654 0.0000 C 0 + 10.7320 -0.7346 0.0000 C 0 + 12.4641 0.2654 0.0000 C 0 + 11.5980 0.7654 0.0000 C 0 + 8.9320 -0.7554 0.0000 C 0 + 13.3301 0.7654 0.0000 C 0 + 9.8381 -1.2692 0.0000 C 0 + 9.8381 0.8001 0.0000 C 0 + 7.2000 -0.7621 0.0000 C 0 + 8.9320 0.2862 0.0000 C 0 + 12.4641 -0.7346 0.0000 C 0 + 14.1961 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'3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-chromen-4-one', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H22O10', 'PUBCHEM_MOLECULAR_WEIGHT': '458.4', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '458.12129689', 'PUBCHEM_OPENEYE_CAN_SMILES': 'C1COC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O', 'PUBCHEM_OPENEYE_ISO_SMILES': 'C1COC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '0.7'} + +$$$$ +1268885 + --CCDC--041223 3D + + 45 48 0 0 0 0 0 0 0 0999 V2000 + 3.4088 0.3959 0.0000 O 0 + 3.4088 -1.8510 0.0000 O 0 + 7.7150 1.7999 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'(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_INCHI': 'InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3/t16-/m0/s1', 'PUBCHEM_IUPAC_INCHIKEY': 'ZHDJHNSKUYZDCF-INIZCTEOSA-N', 'PUBCHEM_IUPAC_NAME': '(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_NAME_MARKUP': '(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_OPENEYE_NAME': '(6S)-6-[1-(hydroxymethyl)vinyl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '(6S)-16,17-dimethoxy-6-(3-oxidanylprop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '(6S)-16,17-dimethoxy-6-(1-methylolvinyl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H20O7', 'PUBCHEM_MOLECULAR_WEIGHT': '408.4', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '408.12090297', 'PUBCHEM_OPENEYE_CAN_SMILES': 'COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)OC', 'PUBCHEM_OPENEYE_ISO_SMILES': 'COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4C[C@H](O5)C(=C)CO)OC', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '2.7'} + +$$$$ +1269252 + --CCDC--041223 3D + + 50 54 0 0 0 0 0 0 0 0999 V2000 + 3.2118 -3.0235 0.0000 O 0 + 4.7340 0.0563 0.0000 O 0 + 5.6521 2.6048 0.0000 O 0 + 2.1360 1.5563 0.0000 O 0 + 4.7624 -5.7171 0.0000 O 0 + 2.0116 4.6933 0.0000 O 0 + 3.8149 5.7530 0.0000 O 0 + 4.6571 -2.1741 0.0000 C 0 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'InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3/t16-/m1/s1', 'PUBCHEM_IUPAC_INCHIKEY': 'ZHDJHNSKUYZDCF-MRXNPFEDSA-N', 'PUBCHEM_IUPAC_NAME': '(6R)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_NAME_MARKUP': '(6R)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_OPENEYE_NAME': '(6R)-6-[1-(hydroxymethyl)vinyl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '(6R)-16,17-dimethoxy-6-(3-oxidanylprop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '(6R)-16,17-dimethoxy-6-(1-methylolvinyl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]heneicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H20O7', 'PUBCHEM_MOLECULAR_WEIGHT': '408.4', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '408.12090297', 'PUBCHEM_OPENEYE_CAN_SMILES': 'COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)OC', 'PUBCHEM_OPENEYE_ISO_SMILES': 'COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '2.7'} + +$$$$ +1276679 + --CCDC--041223 3D + + 56 59 0 0 0 0 0 0 0 0999 V2000 + 8.6224 0.3709 0.0000 F 0 + 8.9884 -0.9951 0.0000 F 0 + 7.6224 -1.3611 0.0000 F 0 + 6.3904 -0.4951 0.0000 O 0 + 2.8602 -0.5192 0.0000 O 0 + 10.7484 0.9703 0.0000 O 0 + 10.7484 3.0396 0.0000 O 0 + 6.3904 2.5049 0.0000 O 0 + 3.7818 -2.0396 0.0000 N 3 + 5.5243 1.0049 0.0000 C 0 + 3.7243 1.0257 0.0000 C 0 + 5.5243 0.0049 0.0000 C 0 + 4.6304 -0.5297 0.0000 C 0 + 7.2564 1.0049 0.0000 C 0 + 2.8602 1.5291 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'PUBCHEM_IUPAC_NAME_MARKUP': '[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] thiophene-2-carboxylate', 'PUBCHEM_IUPAC_OPENEYE_NAME': '[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-chromen-7-yl] thiophene-2-carboxylate', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxidanylidene-chromen-7-yl] thiophene-2-carboxylate', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': 'thiophene-2-carboxylic acid [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-keto-chromen-7-yl] ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C24H18O6S', 'PUBCHEM_MOLECULAR_WEIGHT': '434.5', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '434.08240946', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C=C1OC(=O)C3=CC=CS3)OC=C(C2=O)C4=CC5=C(C=C4)OCCO5', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C=C1OC(=O)C3=CC=CS3)OC=C(C2=O)C4=CC5=C(C=C4)OCCO5', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '5.1'} + +$$$$ +1302421 + --CCDC--041223 3D + + 43 45 0 0 0 0 0 0 0 0999 V2000 + 14.1923 2.2654 0.0000 Br 0 + 6.3320 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'(2R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-2-(trifluoromethyl)-1-benzopyran-7-yl]oxy]propanoic acid methyl ester', 'PUBCHEM_IUPAC_INCHI': 'InChI=1S/C25H23F3O7/c1-4-5-14-10-16-19(12-18(14)34-13(2)24(30)31-3)35-23(25(26,27)28)21(22(16)29)15-6-7-17-20(11-15)33-9-8-32-17/h6-7,10-13H,4-5,8-9H2,1-3H3/t13-/m1/s1', 'PUBCHEM_IUPAC_INCHIKEY': 'QQNYYGDWGZARHH-CYBMUJFWSA-N', 'PUBCHEM_IUPAC_NAME': 'methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_NAME_MARKUP': 'methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_OPENEYE_NAME': 'methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': 'methyl (2R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxidanylidene-6-propyl-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 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'2-[6-ethyl-3-(4-fluorophenyl)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-yl]oxyethanoic acid', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '2-[6-ethyl-3-(4-fluorophenyl)-4-keto-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid', 'PUBCHEM_MOLECULAR_FORMULA': 'C20H14F4O5', 'PUBCHEM_MOLECULAR_WEIGHT': '410.3', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '410.07773619', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C=C1OCC(=O)O)OC(=C(C2=O)C3=CC=C(C=C3)F)C(F)(F)F', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C=C1OCC(=O)O)OC(=C(C2=O)C3=CC=C(C=C3)F)C(F)(F)F', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4.5'} + +$$$$ +1322096 + --CCDC--041223 3D + + 43 45 0 0 0 0 0 0 0 0999 V2000 + 11.5884 3.1698 0.0000 F 0 + 7.2583 -0.3302 0.0000 O 0 + 3.7282 -0.3544 0.0000 O 0 + 7.2583 2.6698 0.0000 O 0 + 2.8718 -2.8577 0.0000 O 0 + 2.0000 -1.3611 0.0000 O 0 + 6.3923 1.1698 0.0000 C 0 + 4.5923 1.1906 0.0000 C 0 + 6.3923 0.1698 0.0000 C 0 + 8.1243 1.1698 0.0000 C 0 + 5.4983 1.7044 0.0000 C 0 + 7.2583 1.6698 0.0000 C 0 + 4.5923 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'2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxidanylidene-chromen-7-yl]oxyethanoic acid', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '2-[6-ethyl-3-(4-fluorophenyl)-4-keto-2-methyl-chromen-7-yl]oxyacetic acid', 'PUBCHEM_MOLECULAR_FORMULA': 'C20H17FO5', 'PUBCHEM_MOLECULAR_WEIGHT': '356.3', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '356.10600180', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C=C1OCC(=O)O)OC(=C(C2=O)C3=CC=C(C=C3)F)C', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C=C1OCC(=O)O)OC(=C(C2=O)C3=CC=C(C=C3)F)C', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4'} + +$$$$ +1322166 + --CCDC--041223 3D + + 56 60 0 0 0 0 0 0 0 0999 V2000 + 10.7262 -0.9969 0.0000 O 0 + 15.0843 0.4684 0.0000 O 0 + 15.0843 2.5378 0.0000 O 0 + 10.7262 2.0031 0.0000 O 0 + 7.1961 -1.0211 0.0000 O 0 + 6.3243 0.4756 0.0000 O 0 + 11.5923 0.5031 0.0000 C 0 + 12.4583 1.0031 0.0000 C 0 + 11.5923 -0.4969 0.0000 C 0 + 9.8602 0.5031 0.0000 C 0 + 10.7262 1.0031 0.0000 C 0 + 9.8602 -0.4969 0.0000 C 0 + 12.4583 -0.9969 0.0000 C 0 + 13.3243 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'PUBCHEM_MONOISOTOPIC_WEIGHT': '422.18417193', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCN1CC[NH+](CC1)CC2=C(C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4)OCCO5)[O-]', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCN1CC[NH+](CC1)CC2=C(C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4)OCCO5)[O-]', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '3.2'} + +$$$$ +1399744 + --CCDC--041223 3D + + 55 58 0 0 0 0 0 0 0 0999 V2000 + 13.7322 3.2515 0.0000 Br 0 + 9.4020 -0.2485 0.0000 O 0 + 2.3038 -2.7110 0.0000 O 0 + 5.8719 -0.2726 0.0000 O 5 + 9.4020 2.7515 0.0000 O 0 + 6.7935 -1.7930 0.0000 N 3 + 4.7936 -1.8162 0.0000 N 0 + 6.2835 -0.9329 0.0000 C 0 + 6.3035 -2.6648 0.0000 C 0 + 5.2835 -0.9444 0.0000 C 0 + 5.3036 -2.6764 0.0000 C 0 + 7.6536 -1.2831 0.0000 C 0 + 3.7937 -1.8277 0.0000 C 0 + 7.6421 -0.2831 0.0000 C 0 + 8.5360 0.2515 0.0000 C 0 + 3.3037 -2.6995 0.0000 C 0 + 6.7360 0.2307 0.0000 C 0 + 8.5360 1.2515 0.0000 C 0 + 6.7360 1.2724 0.0000 C 0 + 7.6421 1.7862 0.0000 C 0 + 9.4020 1.7515 0.0000 C 0 + 10.2681 0.2515 0.0000 C 0 + 10.2681 1.2515 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'1 12 8\n1 17 8\n10 12 8\n10 15 8\n10 16 8\n11 15 8\n11 17 8\n12 19 8\n13 16 8\n13 18 8\n14 21 8\n14 24 8\n18 19 8\n21 22 8\n22 23 8\n23 25 8\n24 25 8\n31 33 8\n31 34 8\n33 36 8\n34 37 8\n36 38 8\n37 38 8', 'PUBCHEM_BOND_DEF_STEREO_COUNT': '0', 'PUBCHEM_BOND_UDEF_STEREO_COUNT': '0', 'PUBCHEM_CACTVS_COMPLEXITY': '945', 'PUBCHEM_CACTVS_HBOND_ACCEPTOR': '9', 'PUBCHEM_CACTVS_HBOND_DONOR': '0', 'PUBCHEM_CACTVS_ROTATABLE_BOND': '9', 'PUBCHEM_CACTVS_SUBSKEYS': 'AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMECAAAAAACRUAAAGgAAAAAADASgmAIyDoAABACIAqDSCAICCAAkIAAIiAFGiMgNJzaENR6CO2Kl4BUKqYfK7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==', 'PUBCHEM_CACTVS_TAUTO_COUNT': '-1', 'PUBCHEM_CACTVS_TPSA': '107', 'PUBCHEM_COMPONENT_COUNT': '1', 'PUBCHEM_COMPOUND_CANONICALIZED': '1', 'PUBCHEM_COMPOUND_CID': '1427022', 'PUBCHEM_COORDINATE_TYPE': '1\n5\n255', 'PUBCHEM_EXACT_MASS': '530.15768240', 'PUBCHEM_HEAVY_ATOM_COUNT': '39', 'PUBCHEM_ISOTOPIC_ATOM_COUNT': '0', 'PUBCHEM_IUPAC_CAS_NAME': 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'3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-keto-7-m-anisoyloxy-chromene-2-carboxylic acid ethyl ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C30H26O9', 'PUBCHEM_MOLECULAR_WEIGHT': '530.5', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '530.15768240', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C=C1OC(=O)C3=CC(=CC=C3)OC)OC(=C(C2=O)C4=CC5=C(C=C4)OCCO5)C(=O)OCC', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C=C1OC(=O)C3=CC(=CC=C3)OC)OC(=C(C2=O)C4=CC5=C(C=C4)OCCO5)C(=O)OCC', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '5.5'} + +$$$$ +1427023 + --CCDC--041223 3D + + 48 51 0 0 0 0 0 0 0 0999 V2000 + 4.6038 -2.5104 0.0000 Cl 0 + 8.9942 -0.9829 0.0000 O 0 + 5.4641 -1.0071 0.0000 O 0 + 8.9942 2.0171 0.0000 O 0 + 11.5923 -0.4829 0.0000 O 0 + 9.8602 0.5171 0.0000 C 0 + 8.1282 0.5171 0.0000 C 0 + 8.1282 -0.4829 0.0000 C 0 + 8.9942 1.0171 0.0000 C 0 + 9.8602 -0.4829 0.0000 C 0 + 10.7263 1.0171 0.0000 C 0 + 7.2342 -1.0176 0.0000 C 0 + 7.2342 1.0517 0.0000 C 0 + 6.3282 -0.5037 0.0000 C 0 + 6.3282 0.5379 0.0000 C 0 + 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'3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-hydroxy-8-[[(2S)-2-methylpiperidino]methyl]chromone', 'PUBCHEM_MOLECULAR_FORMULA': 'C26H29NO5', 'PUBCHEM_MOLECULAR_WEIGHT': '435.5', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '435.20457303', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C(=C1O)CN3CCCCC3C)OC=C(C2=O)C4=CC5=C(C=C4)OCCO5', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C(=C1O)CN3CCCC[C@@H]3C)OC=C(C2=O)C4=CC5=C(C=C4)OCCO5', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4.5'} + +$$$$ +1535460 + --CCDC--041223 3D + + 49 52 0 0 0 0 0 0 0 0999 V2000 + 5.5301 -0.5000 0.0000 O 0 + 9.9404 1.1953 0.0000 O 0 + 9.9404 2.8047 0.0000 O 0 + 2.0000 -0.5242 0.0000 O 0 + 5.5301 2.5000 0.0000 O 0 + 7.2622 -1.5000 0.0000 O 0 + 8.1282 0.0000 0.0000 O 0 + 4.6641 1.0000 0.0000 C 0 + 6.3961 1.0000 0.0000 C 0 + 4.6641 0.0000 0.0000 C 0 + 2.8641 1.0208 0.0000 C 0 + 5.5301 1.5000 0.0000 C 0 + 7.2622 1.5000 0.0000 C 0 + 3.7702 1.5347 0.0000 C 0 + 6.3961 0.0000 0.0000 C 0 + 2.8641 -0.0208 0.0000 C 0 + 3.7702 -0.5347 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'2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-keto-2-methyl-chromen-7-yl]oxyacetic acid ethyl ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C25H26O7', 'PUBCHEM_MOLECULAR_WEIGHT': '438.5', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '438.16785316', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C=C1OCC(=O)OCC)OC(=C(C2=O)C3=CC4=C(C=C3)OCCCO4)C', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C=C1OCC(=O)OCC)OC(=C(C2=O)C3=CC4=C(C=C3)OCCCO4)C', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4.7'} + +$$$$ +1535675 + --CCDC--041223 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + 7.7150 -0.2000 0.0000 O 0 + 3.4088 -1.6040 0.0000 O 0 + 3.4088 -3.8510 0.0000 O 0 + 11.2450 -0.1623 0.0000 O 0 + 7.7265 -3.2000 0.0000 O 0 + 12.0917 2.3444 0.0000 O 0 + 12.9693 0.8511 0.0000 O 0 + 8.5868 -1.6967 0.0000 C 0 + 10.3869 -1.7105 0.0000 C 0 + 6.8547 -1.7033 0.0000 C 0 + 11.2529 -2.2105 0.0000 C 0 + 8.5829 -0.6967 0.0000 C 0 + 9.4828 -2.2279 0.0000 C 0 + 7.7227 -2.2000 0.0000 C 0 + 5.9906 -2.2067 0.0000 C 0 + 10.3828 -0.6689 0.0000 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'C23H22F3NO5', 'PUBCHEM_MOLECULAR_WEIGHT': '449.4', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '449.14500729', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CCC1=CC2=C(C(=C1O)CN(C)C)OC(=C(C2=O)C3=CC4=C(C=C3)OCCO4)C(F)(F)F', 'PUBCHEM_OPENEYE_ISO_SMILES': 'CCC1=CC2=C(C(=C1O)CN(C)C)OC(=C(C2=O)C3=CC4=C(C=C3)OCCO4)C(F)(F)F', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '4.1'} + +$$$$ +1548614 + --CCDC--041223 3D + + 33 36 0 0 0 0 0 0 0 0999 V2000 + 8.1282 2.2846 0.0000 Br 0 + 2.0000 -0.1912 0.0000 Cl 0 + 8.1121 -1.7569 0.0000 O 0 + 9.9123 -1.7638 0.0000 O 0 + 5.5301 -2.2154 0.0000 O 0 + 5.5301 0.7846 0.0000 O 0 + 7.2622 -0.2154 0.0000 C 0 + 8.1282 -0.7154 0.0000 C 0 + 8.9942 -0.2154 0.0000 C 0 + 6.3961 -0.7154 0.0000 C 0 + 9.9042 -0.7222 0.0000 C 0 + 7.2622 0.7846 0.0000 C 0 + 8.9942 0.7846 0.0000 C 0 + 5.5301 -0.2154 0.0000 C 0 + 4.6641 -0.7154 0.0000 C 0 + 8.1282 1.2846 0.0000 C 0 + 4.6641 -1.7154 0.0000 C 0 + 9.0102 -2.2846 0.0000 C 0 + 6.3961 -1.7154 0.0000 C 0 + 3.7702 -0.1807 0.0000 C 0 + 3.7702 -2.2500 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'(2R)-2-[3-(4-chlorophenyl)-4-keto-2-(trifluoromethyl)chromen-7-yl]oxypropionic acid isobutyl ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H20ClF3O5', 'PUBCHEM_MOLECULAR_WEIGHT': '468.8', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '468.0951359', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CC(C)COC(=O)C(C)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC=C(C=C3)Cl', 'PUBCHEM_OPENEYE_ISO_SMILES': 'C[C@H](C(=O)OCC(C)C)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC=C(C=C3)Cl', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '6.3'} + +$$$$ +1562330 + --CCDC--041223 3D + + 52 54 0 0 0 0 0 0 0 0999 V2000 + 15.0564 2.2654 0.0000 Cl 0 + 13.3243 -1.7346 0.0000 F 0 + 11.9583 -2.1006 0.0000 F 0 + 12.9583 -0.3686 0.0000 F 0 + 10.7262 -1.2346 0.0000 O 0 + 7.1961 -1.2587 0.0000 O 0 + 4.5961 -0.7688 0.0000 O 0 + 10.7262 1.7654 0.0000 O 0 + 5.4679 -2.2654 0.0000 O 0 + 2.8641 -0.7754 0.0000 C 0 + 9.8602 0.2654 0.0000 C 0 + 11.5923 0.2654 0.0000 C 0 + 9.8602 -0.7346 0.0000 C 0 + 3.7320 -1.2721 0.0000 C 0 + 10.7262 0.7654 0.0000 C 0 + 11.5923 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(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_NAME_MARKUP': '2-methylpropyl (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_OPENEYE_NAME': 'isobutyl (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '2-methylpropyl (2S)-2-[3-(4-chlorophenyl)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-yl]oxypropanoate', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '(2S)-2-[3-(4-chlorophenyl)-4-keto-2-(trifluoromethyl)chromen-7-yl]oxypropionic acid isobutyl ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H20ClF3O5', 'PUBCHEM_MOLECULAR_WEIGHT': '468.8', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '468.0951359', 'PUBCHEM_OPENEYE_CAN_SMILES': 'CC(C)COC(=O)C(C)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC=C(C=C3)Cl', 'PUBCHEM_OPENEYE_ISO_SMILES': 'C[C@@H](C(=O)OCC(C)C)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)C3=CC=C(C=C3)Cl', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '6.3'} + 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'PUBCHEM_ATOM_UDEF_STEREO_COUNT': '0', 'PUBCHEM_BONDANNOTATIONS': '10 12 8\n10 14 8\n10 19 8\n12 18 8\n13 14 8\n13 16 8\n15 18 8\n15 21 8\n19 21 8\n20 25 8\n20 26 8\n25 27 8\n26 28 8\n27 29 8\n28 29 8\n11 5 6\n6 12 8\n6 16 8', 'PUBCHEM_BOND_DEF_STEREO_COUNT': '0', 'PUBCHEM_BOND_UDEF_STEREO_COUNT': '0', 'PUBCHEM_CACTVS_COMPLEXITY': '700', 'PUBCHEM_CACTVS_HBOND_ACCEPTOR': '8', 'PUBCHEM_CACTVS_HBOND_DONOR': '0', 'PUBCHEM_CACTVS_ROTATABLE_BOND': '7', 'PUBCHEM_CACTVS_SUBSKEYS': 'AAADceB4OYAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGwIAAAAADBagmDIyDoAABACIAqDSCAICCAAkJQAIiAFGCsgNJzaFNx6COWCl4BUKqYeI7PzOJAAACAAIAABIAAAQABAAAAAAAAAAAA==', 'PUBCHEM_CACTVS_TAUTO_COUNT': '-1', 'PUBCHEM_CACTVS_TPSA': '61.8', 'PUBCHEM_COMPONENT_COUNT': '1', 'PUBCHEM_COMPOUND_CANONICALIZED': '1', 'PUBCHEM_COMPOUND_CID': '1562331', 'PUBCHEM_COORDINATE_TYPE': '1\n5\n255', 'PUBCHEM_EXACT_MASS': '454.0794859', 'PUBCHEM_HEAVY_ATOM_COUNT': '31', 'PUBCHEM_ISOTOPIC_ATOM_COUNT': '0', 'PUBCHEM_IUPAC_CAS_NAME': 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'3-methoxybenzoic acid [3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-yl] ester', 'PUBCHEM_IUPAC_INCHI': 'InChI=1S/C25H17F3O6/c1-31-15-7-5-6-14(12-15)24(30)33-16-10-11-18-20(13-16)34-23(25(26,27)28)21(22(18)29)17-8-3-4-9-19(17)32-2/h3-13H,1-2H3', 'PUBCHEM_IUPAC_INCHIKEY': 'CRBAMQNVLOALAI-UHFFFAOYSA-N', 'PUBCHEM_IUPAC_NAME': '[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate', 'PUBCHEM_IUPAC_NAME_MARKUP': '[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate', 'PUBCHEM_IUPAC_OPENEYE_NAME': '[3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '[3-(2-methoxyphenyl)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '3-methoxybenzoic acid [4-keto-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-7-yl] ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C25H17F3O6', 'PUBCHEM_MOLECULAR_WEIGHT': '470.4', 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'30', 'PUBCHEM_ISOTOPIC_ATOM_COUNT': '0', 'PUBCHEM_IUPAC_CAS_NAME': '2,4-dichlorobenzoic acid [3-(2-methoxyphenyl)-4-oxo-1-benzopyran-7-yl] ester', 'PUBCHEM_IUPAC_INCHI': 'InChI=1S/C23H14Cl2O5/c1-28-20-5-3-2-4-15(20)18-12-29-21-11-14(7-9-17(21)22(18)26)30-23(27)16-8-6-13(24)10-19(16)25/h2-12H,1H3', 'PUBCHEM_IUPAC_INCHIKEY': 'RVBNHFKRWNOICH-UHFFFAOYSA-N', 'PUBCHEM_IUPAC_NAME': '[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2,4-dichlorobenzoate', 'PUBCHEM_IUPAC_NAME_MARKUP': '[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2,4-dichlorobenzoate', 'PUBCHEM_IUPAC_OPENEYE_NAME': '[3-(2-methoxyphenyl)-4-oxo-chromen-7-yl] 2,4-dichlorobenzoate', 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': '[3-(2-methoxyphenyl)-4-oxidanylidene-chromen-7-yl] 2,4-bis(chloranyl)benzoate', 'PUBCHEM_IUPAC_TRADITIONAL_NAME': '2,4-dichlorobenzoic acid [4-keto-3-(2-methoxyphenyl)chromen-7-yl] ester', 'PUBCHEM_MOLECULAR_FORMULA': 'C23H14Cl2O5', 'PUBCHEM_MOLECULAR_WEIGHT': '441.3', 'PUBCHEM_MONOISOTOPIC_WEIGHT': '440.0218289', 'PUBCHEM_OPENEYE_CAN_SMILES': 'COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=C(C=C(C=C4)Cl)Cl', 'PUBCHEM_OPENEYE_ISO_SMILES': 'COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=C(C=C(C=C4)Cl)Cl', 'PUBCHEM_TOTAL_CHARGE': '0', 'PUBCHEM_XLOGP3_AA': '5.8'} + +$$$$ + diff --git a/api_paper_2024/example_1/isovflavone_search.py b/api_paper_2024/example_1/isovflavone_search.py new file mode 100644 index 0000000..84e162b --- /dev/null +++ b/api_paper_2024/example_1/isovflavone_search.py @@ -0,0 +1,133 @@ +#!/usr/bin/env python +# +# This script can be used for any purpose without limitation subject to the +# conditions at https://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2024-05-02: created by the Cambridge Crystallographic Data Centre +# + +""" +Credit - this code was written by Jason C. Cole, Natalie Johnson and Alex Moldovan +""" +import argparse + +from ccdc.io import EntryReader +from ccdc.search import SubstructureSearch, SMARTSSubstructure + + +class TrihydroxyIsoflavoneHitfinder(SubstructureSearch.HitProcessor): + """Post process hits - pick out hits that are only tri-substituted + and then retrieve information from them to tabulate. + """ + + def __init__(self, query_string, database='CSD'): + + self._query = SMARTSSubstructure(query_string) + self._query_string = query_string + self._hits = [] + self._extracted_data = [] + self._entry_reader = EntryReader(database) + self._hits_without_filtering = [] + self._database = database + + @staticmethod + def _hydroxyl_or_hydroxylate(atom): + return (atom.atomic_number == 8) and \ + (len(atom.neighbours) == 1 and atom.formal_charge == -1.0) or \ + (len(atom.neighbours) == 2 and ( + atom.neighbours[0].atomic_number == 1 or atom.neighbours[1].atomic_number == 1)) + + def _find_hydroxyls(self, hit): + return [atom for atom in hit.match_atoms() if self._hydroxyl_or_hydroxylate(atom)] + + def _count_bound_hydroxyls(self, hit): + return len(self._find_hydroxyls(hit)) + + def _get_entry_data_other(self, identifier): + entry = self._entry_reader.entry(identifier) + return entry.attributes + + def _get_entry_data_csd(self, identifier): + entry = self._entry_reader.entry(identifier) + + synonyms = entry.synonyms + chemical_name = entry.chemical_name + return {"Chemical Name": chemical_name, "Synonyms": synonyms} + + def _substitution_pattern(self, hit): + # Get the labelled atoms in the query + + pattern = [] + label_index_lookup = {i: self._query.label_to_atom_index(i) for i in self._query._matches.keys()} + print(label_index_lookup) + match_atoms = hit.match_atoms() + for k in label_index_lookup.keys(): + + atom = match_atoms[label_index_lookup[k]] + + if self._hydroxyl_or_hydroxylate(atom): + pattern.append(str(k)) + + return ",".join(sorted(pattern)) + + def _get_entry_data(self, hit): + if self.database == 'CSD': + d = self._get_entry_data_csd(hit.identifier) + else: + d = self._get_entry_data_other(hit.identifier) + return d | {"Substitution Pattern": self._substitution_pattern(hit)} + + def add_hit(self, hit): + """ + This is the key method that gets called in the search + """ + self._hits_without_filtering.append(hit) + if self._count_bound_hydroxyls(hit) == 3: + self._hits.append(hit) + + def tabulate(self): + """ + Generate a dictionary of dictionaries of relevant data from the hits + """ + data = {} + for hit in self._hits: + data[hit.identifier] = self._get_entry_data(hit) + + return data + + def run(self): + searcher = SubstructureSearch() + searcher.add_substructure(self._query) + super().search(searcher, self._entry_reader) + + +if __name__ == "__main__": + + sub = "$([#1]),$([OH1]),$([OX1H0]),$(O[CH3]),$(Oc1ccccc1)" + query_string = (f"c(!@[{sub}:1])1c(!@[{sub}:2])c(!@[{sub}:3])c(!@[{sub}:4])c(OC(!@[{sub}:5])" + f"=C(c2c(!@[{sub}:6])c(!@[{sub}:7])c(!@[{sub}:8])c(!@[{sub}:9])c(!@[{sub}:10])2)C(=O)c1)") # noqa + + parser = argparse.ArgumentParser() + parser.add_argument('-d', '--database', default='CSD', + help='Path to the file to search or "CSD" to use the CSD') + args = parser.parse_args() + + database = 'tiny.sdf' + filtered_search = TrihydroxyIsoflavoneHitfinder(query_string, args.database) + filtered_search.run() + + data = filtered_search.tabulate() + sorted_ids = sorted(data.keys()) + info_keys = sorted(data[sorted_ids[0]].keys()) + + print(f"Without filtering, we have: {len(filtered_search._hits_without_filtering)} hits") + print(f"After filtering we have: {len(filtered_search._hits)} hits") + + print(",".join(["Identifier"] + info_keys)) + for key in sorted_ids: + datum = data[key] + + print(",".join([key] + [str(datum[x]) for x in info_keys])) diff --git a/api_paper_2024/example_1/process_pubchem_structures.py b/api_paper_2024/example_1/process_pubchem_structures.py new file mode 100644 index 0000000..cd8bf94 --- /dev/null +++ b/api_paper_2024/example_1/process_pubchem_structures.py @@ -0,0 +1,31 @@ +#!/usr/bin/env python +# +# This script can be used for any purpose without limitation subject to the +# conditions at https://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2024-05-02: created by the Cambridge Crystallographic Data Centre +# + +import sys + +from ccdc.entry import Entry +from ccdc.io import EntryReader, EntryWriter + + +def process_structures(input_file, output_file): + with EntryReader(input_file) as er, EntryWriter(output_file) as ew: + for e in er: + attribs = e.attributes + molecule = e.molecule + molecule.assign_bond_types('all') + ne = Entry.from_molecule(molecule, attributes=attribs) + ew.write(ne) + + +if __name__ == "__main__": + input_file = sys.argv[1] + output_file = sys.argv[2] + process_structures(input_file, output_file) diff --git a/api_paper_2024/example_2/ReadMe.md b/api_paper_2024/example_2/ReadMe.md new file mode 100644 index 0000000..1e433f0 --- /dev/null +++ b/api_paper_2024/example_2/ReadMe.md @@ -0,0 +1,21 @@ +# Mining third-party resources for structural context + +The CSD Python API, combined with other Python and REST APIs, can be very powerful for mining for such relationships. +Each CCDC refcode has associated publication information, and many have an associated publication document object +identifier (DOI). + +## Dependencies + +- habanero + +Optional: + +- wordcloud +- nltk (after install please consult ) + +```conda install -c conda-forge habanero wordcloud nltk``` + +## To Run + +Add script folder through CSD Python API drop down menu. +With a structure opened, click `about_entry.py` in menu dropdown. diff --git a/api_paper_2024/example_2/about_entry.py b/api_paper_2024/example_2/about_entry.py new file mode 100644 index 0000000..05675bc --- /dev/null +++ b/api_paper_2024/example_2/about_entry.py @@ -0,0 +1,277 @@ +# -*- coding: utf-8 -*- +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +""" +Write out a simple HTML report that contains the CrossRef (see https://crossref.org/ ) of the publication associated with a CSD entry and +mines OpenAlex (see https://openalex.org ) for references and citations. + +To run this you will need to install habanero - see https://pypi.org/project/habanero/ along side the CCDC python API +""" + +# For now, to prevent certain packages tripping things up when running +# through mercury. +import warnings + +warnings.filterwarnings("ignore", category=DeprecationWarning) # noqa +import os +import time + +from ccdc.utilities import html_table, Logger +from ccdc.search import TextNumericSearch, CombinedSearch +from ccdc.io import EntryReader +from ccdc.utilities import ApplicationInterface +from references import ReferencesAndCitations, ReferencesAndCitationsError + +logger = Logger() + +# +# Imports - you will need to install habanero. Wordcloud and nltk are optional + +have_habenero = True +have_wordcloud = True +try: + import crossref +except ImportError as e: + have_habanero = False + print(e) + +# This is optional, but if it can be imported, the report will have a word cloud created + +try: + import language_processing +except ImportError as e: + have_wordcloud = False + print(e) + + +def wordcloud(list_of_strings, output_directory_path, identifier): + """ Use the language processing code to create a wordcloud + + :param list_of_string: a list of strings to add to the input text (e.g. could be a list of titles) + :param output_directory_path: path to a directory to write the word cloud to + :param identifier: some unique identifier to include in the output file name + """ + if have_wordcloud: + text = '\n'.join([x for x in list_of_strings if x is not None]) + if len(text) > 0: + fname = os.path.join(output_directory_path, f"WordCloud_{identifier}.png") + language_processing.word_frequency_analysis(1, text, fname) + return fname + return None + + +def get_entries_for_doi(doi): + """ + Search the Cambridge Structural Database for any entries associated with a single DOI + :param doi: The document object identifier to search for + """ + start = time.time() + if doi is None: + return [] + + searcher = TextNumericSearch() + searcher.add_doi(doi) + x = searcher.search() + logger.debug(f"Search time for doi {doi}: {time.time() - start}") + return x + + +def get_entries_for_dois(dois): + """ + Search the Cambridge Structural Database for any entries associated with a list of DOIs + :param dois: The document object identifiers to search for + """ + start = time.time() + if len(dois) == 0: + return [] + + if len(dois) == 1: + return get_entries_for_doi(dois[0]) + + # As we are searching for more than one DOI lets build a combination search 'ORing' each + # case + combo = TextNumericSearch() + combo.add_doi(dois[0]) + + for d in dois[1:]: + ts = TextNumericSearch() + ts.add_doi(d) + combo |= ts + + # We can then run the search using the combined search method + searcher = CombinedSearch(combo) + x = searcher.search() + logger.debug(f"Search time for multiple dois : {time.time() - start}") + return x + + +def linked_csd_entries(doi, root_identifier): + hits = get_entries_for_doi(doi) + return [hit.identifier for hit in hits if hit.identifier != root_identifier] + + +def tabulate_crossref_record(publication_doi, logger, email_address=None): + """ + Search in CrossRef tabulate information returned as HTML + """ + crossref_info = crossref.CrossrefSearch(logger, email_address).crossref_record(publication_doi) + data = [[f"{k}", f"{v}"] for k, v in crossref_info.items()] + data.append(["Link to publication", f"Click here"]) + return data + + +def search_citation_data(doi, root_identifier, email_address=None, datasource="openalex"): + """ + Search in either OpenAlex or OpenCitations for citations and references + """ + + if doi is None: + logger.debug("No doi to search") + return [] + + # Run the search in the external data sources for this document object identifier + + metadata_searcher = ReferencesAndCitations(logger, email_address, datasource) + metadata_searcher.run(doi) + + # Go and search the CSD for citations and references with the associated DOIs + + hits = get_entries_for_dois(metadata_searcher.citation_dois) + citing_identifiers = sorted([hit.identifier for hit in hits if hit.identifier != root_identifier]) + + hits = get_entries_for_dois(metadata_searcher.reference_dois) + referenced_identifiers = sorted([hit.identifier for hit in hits if hit.identifier != root_identifier]) + + return [citing_identifiers, referenced_identifiers, + metadata_searcher.reference_titles + metadata_searcher.citation_titles] + + +def write_entry_list(out_file, identifiers): + """ + For a given set of CSD identifiers (refcodes) look up data in the CSD and write + a tab-seperated file that can be sent to Mercury + + :param out_file: The output file to write to + :param identifiers: A list of identifiers + """ + with EntryReader('CSD') as er, open(out_file, 'w', encoding="utf-8") as out_tsv: + out_tsv.write('refcode\tcompound name\tsynomnyms\n') + for id in sorted(identifiers): + entry = er.entry(id) + out_tsv.write(f'{entry.identifier}\t"{entry.chemical_name}"\t"{" ".join(entry.synonyms)}"\n') + + +def write_report(interface: ApplicationInterface, doi: str, email_address: str, identifier: str, source: str): + with interface.html_report( + title='Citation and Reference Information for Paper DOI associated with %s' % doi) as report: + + # Write the section header for Entry Details + report.write_section_header('Crossref Record') + # Assemble a dictionary of information and labels to go into the "Entry Details" table + # Generate a HTML table from the entry details and write it to the report + + data = tabulate_crossref_record(doi, logger, email_address=email_address) + + identifiers = linked_csd_entries(doi, identifier) + if len(identifiers) > 0: + data.append(["Other entries from the same paper", '\n'.join(identifiers)]) + else: + data.append(["No other entries from the same paper"]) + try: + citation_data = search_citation_data(doi, identifier, email_address=email_address, datasource=source) + + except ReferencesAndCitationsError as e: + citation_data = None + data.append(["Citation lookup failed", str(e)]) + + if citation_data: + data.append(["Number of cited references found", str(len(citation_data[1]))]) + data.append(["Number of papers that cite this paper", str(len(citation_data[0]))]) + + report.write(html_table(data=data, table_id='crossref_details')) + if citation_data: + file_name = wordcloud(citation_data[2], interface.output_directory_path, identifier) + all_ids = citation_data[0] + citation_data[1] + if len(all_ids) > 0: + write_entry_list(interface.output_tsv_file, all_ids) + else: + logger.info("No associated CSD entries found in citing articles or referenced articles") + + if file_name and os.path.exists(file_name): + report.write_section_header('Data Analysis') + report.write_figure(file_name, caption="Wordcloud of related article titles") + + +############################################################################################################ +def main(interface=None): + if interface is None: + # Create the ApplicationInterface without immediately parsing command line parameters + # so that we can add a custom parameter to pass the search query in directly. + interface = ApplicationInterface(parse_commandline=False) + + # Add a custom command-line parameter for the doi or refcode. + interface.commandline_parser.add_argument( + '-d', '--doi-or-refcode', required=False, default=None, + help='Refcode or doi to search for, allowing command line use') + + # Add a custom command-line parameter for the doi or refcode. + interface.commandline_parser.add_argument( + '-e', '--email-address', required=False, default=None, + help='Email to use in APIs (to be polite)') + + # Add a custom command-line parameter for the doi or refcode. + interface.commandline_parser.add_argument( + '-s', '--source', required=False, default="openalex", + choices=["openalex", "opencitations", "all"], + help='Where to search for reference information') + + choice_map = {"debug": Logger.DEBUG, "info": Logger.INFO, "warning": Logger.WARNING, "error": Logger.ERROR, + "critical": Logger.CRITICAL} + interface.commandline_parser.add_argument('-l', '--log-level', + default="error", + choices=choice_map.keys(), + help="Log level" + ) + + # Parse the commandline including checking for the compound parameter. + interface.parse_commandline() + + logger.set_log_level(choice_map[interface.log_level]) + + entry_id = interface.doi_or_refcode + source = interface.source + email_address = interface.email_address + else: + logger.set_log_level(Logger.ERROR) + source = "openalex" + entry_id = None + email_address = None + + if have_habenero is False: + interface.exit_with_error("Your python distribution doesnt have habanero installed.\n\n" + "See https://habanero.readthedocs.io/en/latest/intro/install.html " + "for more information on installing this package") + if entry_id is None: + entry = interface.current_entry + doi = entry.publication.doi + identifier = entry.identifier + else: + reader = EntryReader('CSD') + try: + entry = reader.entry(entry_id) + doi = entry.publication.doi + identifier = entry.identifier + except RuntimeError: + # No entry with this name: treat it as a raw doi + doi = entry_id + identifier = entry_id.replace('/', '_').replace('(', '_').replace(')', '_') + write_report(interface, doi, identifier, email_address, source) + + +if __name__ == "__main__": + main() diff --git a/api_paper_2024/example_2/crossref.py b/api_paper_2024/example_2/crossref.py new file mode 100644 index 0000000..7c6893d --- /dev/null +++ b/api_paper_2024/example_2/crossref.py @@ -0,0 +1,137 @@ +#!/usr/bin/env python +# +# This script can be used for any purpose without limitation subject to the +# conditions at https://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2024-05-02: created by the Cambridge Crystallographic Data Centre +# + +import time + +from habanero import Crossref, WorksContainer, RequestError +from habanero import counts +from requests.exceptions import HTTPError, RequestException + +TZERO = time.time() + + +class CrossrefSearch: + def __init__(self, logger, email_address=None): + """ + :param logger: a CCDC logger to log outcomes + :param email_address: An email address. If not None and a valid address, CrossRef will use the polite API + """ + self._email_address = email_address + self._logger = logger + self._repeat_pause = 0.03 + self._not_available_message = "Not Available in CrossRef" + + def debug_log(self, msg): + if self._logger is not None: + self._logger.debug(msg) + + def is_crossref_doi(self, publication_doi): + """ + Look up if a given doi is a CrossRef doi + + :param publication_doi: the DOI + :param email_address: An email address. If not None and a valid address, CrossRef will use the polite API + """ + if publication_doi is not None and len(publication_doi) > 0: + time.sleep(self._repeat_pause) # Be nice to crossref - dont hit it too hard. + cr = Crossref(mailto=self._email_address) + try: + ra = cr.registration_agency(publication_doi) + return ra and len(ra) > 0 + except KeyError: + pass + except HTTPError: + pass + + return False + + def crossref_record(self, publication_doi): + """ + Generate a dictionary based on information in CrossRef for a publication DOI + :param publication_doi: a publication object possibly extracted from the CSD `ccdc.entry.Entry` + """ + + self.debug_log(f"Start CROSSRef tabulation {time.time() - TZERO}") + data = {} + if self.is_crossref_doi(publication_doi) is False: + data["Information"] = "Paper DOI not available" + return data + + result = None + try: + cr = Crossref(mailto=self._email_address) + + cr_data = WorksContainer(cr.works(publication_doi)) + citation_count = counts.citation_count(publication_doi) + self.debug_log(f"Time after looking up publication doi in CrossRef: {time.time() - TZERO}") + titles = cr_data.title[0] + # Appears to be a list of lists + if len(titles) > 1: + titles = "\n".join(titles) + elif len(titles) == 0: + titles = "Not available" + else: + titles = titles[0] + data["Titles"] = titles + subjects = self._not_available_message + if cr_data.subject[0]: + subjects = "; ".join(cr_data.subject[0]) + data["Scopus Subject Keywords"] = subjects + + try: + first_author_and_institution = "None listed" + if 'author' in cr_data.works[0]: + first_author_list = self.get_author_list(authors=cr_data.works[0]['author']) + first_author_and_institution = "; ".join(first_author_list) + except AttributeError: + first_author_and_institution = self._not_available_message + + data["First Author(s) & Affiliation(s)"] = first_author_and_institution + + data["Paper Citation Count"] = str(citation_count) + + try: + abstract = cr_data.abstract[0].replace("jats:", "") + except AttributeError: + abstract = self._not_available_message + data["Abstract"] = abstract + + try: + funder = "None listed" + if 'funder' in cr_data.works[0]: + funder = "; ".join([x['name'] for x in cr_data.works[0]['funder']]) + except AttributeError: + funder = self._not_available_message + + data["Funder(s)"] = funder + + except RequestError as re: + result = f"Look up failed with an exception {re}" + if re.status_code == 404: + result = "DOI not found in CrossRef" + except RequestException as e: + result = f"Look up failed with an exception {e}" + + if result is not None: + data["Result"] = result + return data + + @staticmethod + def get_author_list(authors): + first_author_list = [] + for author in authors: + if author['sequence'] == 'first': + v = f"{author['given']} {author['family']}" + if 'affiliation' in author and len(author['affiliation']) > 0: + affiliations = ", ".join([a['name'] for a in author['affiliation']]) + v += f" ({affiliations})" + first_author_list.append(v) + return first_author_list diff --git a/api_paper_2024/example_2/language_processing.py b/api_paper_2024/example_2/language_processing.py new file mode 100644 index 0000000..5dda924 --- /dev/null +++ b/api_paper_2024/example_2/language_processing.py @@ -0,0 +1,144 @@ +#!/usr/bin/env python +# +# This script can be used for any purpose without limitation subject to the +# conditions at https://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2024-05-02: created by the Cambridge Crystallographic Data Centre +# + +""" +Credit - this code is adapted from The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: a bibliographic and literature study +Peter Willett, Jason C. Cole and Ian J. Bruno + +@Article{D0CE00045K, +author ="Willett, Peter and Cole, Jason C. and Bruno, Ian J.", +title ="The impact of the Cambridge Structural Database and the small molecule crystal structures it contains: a bibliographic and literature study", +journal ="CrystEngComm", +year ="2020", +volume ="22", +issue ="43", +pages ="7233-7241", +publisher ="The Royal Society of Chemistry", +doi ="10.1039/D0CE00045K", +url ="http://dx.doi.org/10.1039/D0CE00045K", +""" +# For now, to prevent deprecation warnings tripping things up +import warnings + +warnings.filterwarnings("ignore", category=DeprecationWarning) # noqa + +# Flake doesnt like imports after the line above, but we have to have the line above to +# prevent deprecation warnings from these third party packages sending spurious output +# which we dont want, as it is 'seen' as an error when using this code through Mercury. + +from wordcloud import WordCloud # noqa +import nltk # noqa +import nltk.collocations # noqa +from nltk.stem.wordnet import WordNetLemmatizer # noqa +import pandas as pd # noqa +from csv import writer # noqa + + +class FrequencyCalculator: + """ + A class to calculate the frequency of words in a text corpus that build on nltk + """ + + def __init__(self, text): + + def update_word(word): + if word == "bonding": + word = "bond" + return word + + def keep(word, stop_words): + if len(word) <= 3 and word.lower() != "tin": + return False + if word.startswith('/'): + return False + if word in stop_words: + return False + return True + + self.stop = set(nltk.corpus.stopwords.words('english')) + self.bigrams_to_ignore = set() + self.bigram_words_to_ignore = set() + + lem = WordNetLemmatizer() + self._words = [update_word(lem.lemmatize(word)) for word in nltk.word_tokenize(text.lower()) if + keep(word, self.stop)] + + self._fdist = nltk.FreqDist(self._words) + + def most_common_words(self, how_many=None): + n_elements = len(self._words) + if how_many is None: + rowdata = self._fdist.most_common() + else: + rowdata = self._fdist.most_common(how_many) + return n_elements, rowdata + + def write_word_frequency_table(self, how_many, filename='single_word_frequencies.csv'): + + n_elements, rowdata = self.most_common_words(how_many) + + with open(filename, 'w', newline='', encoding='utf-8') as csvfile: + w = writer(csvfile) + w.writerow(['word', 'count', 'frequency']) + for row in rowdata: + towrite = [row[0], row[1], row[1] * 100.0 / n_elements] + w.writerow(towrite) + + """ + Based on + https://medium.com/@nicharuch/collocations-identifying-phrases-that-act-like-individual-words-in-nlp-f58a93a2f84a + """ + + def right_bigram_type(self, ngram): + if '-pron-' in ngram or 't' in ngram: + return False + for word in ngram: + if word in self.stop or word.isspace() or word in self.bigram_words_to_ignore: + return False + acceptable_types = ('JJ', 'JJR', 'JJS', 'NN', 'NNS', 'NNP', 'NNPS') + second_type = ('NN', 'NNS', 'NNP', 'NNPS') + tags = nltk.pos_tag(ngram) + if tags[0][1] in acceptable_types and tags[1][1] in second_type: + # Further checks + return ngram not in self.bigrams_to_ignore + else: + return False + + def calculate_bigram_frequencies(self): + + finder = nltk.collocations.BigramCollocationFinder.from_words(self._words) + bigram_freq = finder.ngram_fd.items() + frequency_table = pd.DataFrame(list(bigram_freq), columns=['bigram', 'freq']).sort_values(by='freq', + ascending=False) + + return frequency_table[frequency_table.bigram.map(lambda x: self.right_bigram_type(x))] + + +def make_word_cloud_from_text(text, fname): + # lower max_font_size + wc = WordCloud(max_font_size=40).generate(text) + wc.to_file(fname) + + +def make_word_cloud_from_frequencies(dataframe, min_count, fname): + d = {} + for a, x in dataframe.values: + if x >= min_count: + d[" ".join(a)] = x + + wc = WordCloud(width=800, height=600, background_color='white', prefer_horizontal=0.5) + wc.generate_from_frequencies(frequencies=d) + wc.to_file(fname) + + +def word_frequency_analysis(min_bigrams, text_to_process, fname): + c = FrequencyCalculator(text_to_process) + make_word_cloud_from_frequencies(c.calculate_bigram_frequencies(), min_bigrams, fname) diff --git a/api_paper_2024/example_2/openalex.py b/api_paper_2024/example_2/openalex.py new file mode 100644 index 0000000..f0d8137 --- /dev/null +++ b/api_paper_2024/example_2/openalex.py @@ -0,0 +1,91 @@ +""" +Credit: by Unai Saralegui + +Much of this code was inspired by code in the opencitingpy project. +""" + +import url_requesting + + +class OpenAlexSearcher: + def __init__(self, logger=None, email=None): + self.logger = logger + self.email = email + + def run(self, url): + return url_requesting.URLRequest(self.logger).run(url) + + def add_parameters(self, url, select_parameters): + if self.email and url.find("email") == -1: + url += f"?email={self.email}" + if len(select_parameters) > 0: + url += '&' + + if len(select_parameters) > 0: + if url[-1] != '&': + if url.find('?') == -1: + url += '?' + else: + url += '&' + url += f"select={','.join(select_parameters)}" + return url + + def convert_to_api_url(self, raw_url): + return raw_url.replace("https://openalex.org/", "https://api.openalex.org/works/") + + def works(self, doi, select_parameters): + ref = f'https://api.openalex.org/works/https://doi.org/{doi}' + self.add_parameters(ref, select_parameters) + return self.run(ref) + + +class WorkCitationsAndReferences: + + def __init__(self, logger=None, email=None): + """ + Get doi for all citations and references to a root doi + """ + self._searcher = OpenAlexSearcher(logger, email) + self.reference_info = [] + self.citation_info = [] + self._logger = logger + + def run(self, doi): + + raw_data = self._searcher.works(doi, ['cited_by_api_url', 'referenced_works']) + ref = self._searcher.add_parameters(raw_data['cited_by_api_url'], ['doi', 'title']) + citations = self._searcher.run(ref) + + self.citation_info = [(x['doi'].replace("https://doi.org/", "").encode("utf-8").decode('utf-8'), + x['title'].encode("utf-8").decode('utf-8')) for x in citations['results'] if + x['doi'] is not None] + + # Alas have to do magic with the references + self.reference_info = [] + for ref in raw_data['referenced_works']: + ref = self._searcher.convert_to_api_url(ref) + ref = self._searcher.add_parameters(ref, ['title', 'doi']) + ref_data = self._searcher.run(ref) + + doi = None + if ref_data['doi'] is not None: + doi = ref_data['doi'].replace("https://doi.org/", "") + + self.reference_info.append((doi, ref_data['title'])) + + +def test_work_citation(): + x = WorkCitationsAndReferences(email=None) + x.run('10.1021/jp103212z') + print(x.citation_info) + print(x.reference_info) + + try: + x.run('10.8989/junk') + print("Broken - should throw with an unknown doi") + except url_requesting.URLRequestError as e: + print(f"Threw as expected {e}") + + +if __name__ == "__main__": + test_work_citation() diff --git a/api_paper_2024/example_2/opencitations.py b/api_paper_2024/example_2/opencitations.py new file mode 100644 index 0000000..97f20f4 --- /dev/null +++ b/api_paper_2024/example_2/opencitations.py @@ -0,0 +1,193 @@ +#!/usr/bin/env python +# +# This script can be used for any purpose without limitation subject to the +# conditions at https://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2024-05-02: created by the Cambridge Crystallographic Data Centre +# + +""" +Written by Jason C. Cole + +Credit: to Unai Saralegui +Much of this code was inspired by code in the opencitingpy project. + +See https://pypi.org/project/opencitingpy/ +""" + +from http import HTTPStatus +# When we move to Python 3.12 we can import batched from itertools directly +# +# from itertools import batched +from itertools import islice + +import url_requesting + + +def batched(iterable, n): + # batched('ABCDEFG', 3) --> ABC DEF G + if n < 1: + raise ValueError('n must be at least one') + it = iter(iterable) + while batch := tuple(islice(it, n)): + yield batch + + +OPEN_CITATIONS_API_URL = 'https://w3id.org/oc/index/api/v1' + + +class OpenCitationsError(RuntimeError): + def __init__(self, msg): + super().__init__(msg) + + +class OpenCitationsMetadataResult: + """ + Credit: + This is adapted from opencitingpy (the Metadata class) by Unai Saralegui + for parsing the opencitation meta data object returned as json + """ + + def __init__(self, data): + """ + Custom class for OpenCitation Metadata type objects. + + :param data: The dictionary (json) with the information for each item returned by the OpenCitations API + :type data: dict + """ + + def make_list(input_string): + if input_string is None: + return None + return [item.strip() for item in input_string.split("; ")] + + self.author = make_list(data.get('author', None)) + self.year = data.get('year', None) + self.title = data.get('title', None) + self.source_title = data.get('source_title', None) + self.source_id = data.get('source_id', None) + self.volume = data.get('volume', None) + self.issue = data.get('issue', None) + self.page = data.get('page', None) + self.doi = data.get('doi', None) + self.reference = make_list(data.get('reference', None)) + self.citation = make_list(data.get('citation', None)) + self.citation_count = data.get('citation_count', None) + self.oa_link = data.get('oa_link', None) + self.data = data + + def __str__(self): + d = dict(self.data) + d['author'] = self.author + d['reference'] = self.reference + d['citation'] = self.citation + return str(d) + + +class OpenCitationsSearcher: + + def __init__(self, logger=None, email=None): + self.logger = logger + self.email = email + + def run(self, dois): + + def run_batched(subset, size): + # Run max of 10 dois at a time to avoid bad request errors + batches = list(batched(subset, size)) + failed = [] + for batch in batches: + try: + failed += self.run_subset(batch) + except url_requesting.URLRequestError as exc: + code = exc.status_code + if code == HTTPStatus.BAD_REQUEST or code == HTTPStatus.NOT_FOUND: + failed += batch + else: + raise + return failed + + if isinstance(dois, str): + dois = [dois] + + self._raw_results = [] + + # If there is a bad DOI one gets a bad request response + # so divide into ever smaller batches + failed = dois + size = len(dois) + if size > 100: + size = 100 + while len(failed) > 0: + failed = run_batched(failed, size) + if size == 1: + break + new_size = 1 + if size > 2: + new_size = min(int(len(failed) / 2), 1 + int(size / 2)) + size = new_size + + # Now parse the results + self.results = [OpenCitationsMetadataResult(data) for data in self._raw_results] + self.not_found = failed + + def run_subset(self, dois): + + doi_string = '__'.join(dois) + url = f'{OPEN_CITATIONS_API_URL}/metadata/{doi_string}' + + res = url_requesting.URLRequest(self.logger).run(url) + + failed = [] + if len(res) != len(dois): + hits = set([v['doi'] for v in res]) + failed = [d for d in dois if d not in hits] + + self._raw_results += res + return failed + + +class WorkCitationsAndReferences: + def __init__(self, logger=None, email=None): + """ + Get doi for all citations and references to a root doi + """ + self._searcher = OpenCitationsSearcher(logger, email) + self.citation_info = [] + self.reference_info = [] + + def run(self, doi): + self._searcher.run(doi) + metadata = self._searcher.results + # harvest any citing dois and reference dois + if len(metadata) > 0: + citation_dois = metadata[0].citation + reference_dois = metadata[0].reference + self._searcher.run(citation_dois) + self.citation_info = [(d.doi, d.title) for d in self._searcher.results] + self._searcher.run(reference_dois) + self.reference_info = [(d.doi, d.title) for d in self._searcher.results] + + +def test_dois(): + test_dois_links = ['10.1021/jp103212z', '10.1016/j.jorganchem.2012.03.020', + '10.1016/j.poly.2018.06.030', '10.1002/bip.360231115', + '10.1007/978-1-4684-1354-0_4', '10.1002/chin.197846077', + '10.1038/292055a0'] + + import ccdc.utilities + + logger = ccdc.utilities.Logger() + logger.set_log_level(ccdc.utilities.Logger.DEBUG) + x = OpenCitationsSearcher(logger) + x.run(test_dois_links) + print(x.results) + print(x.not_found) + + test_dois_links.append('10.9999/test_doi') + x.run(test_dois_links) + print(x.results) + print(x.not_found) diff --git a/api_paper_2024/example_2/references.py b/api_paper_2024/example_2/references.py new file mode 100644 index 0000000..f187194 --- /dev/null +++ b/api_paper_2024/example_2/references.py @@ -0,0 +1,78 @@ +# -*- coding: utf-8 -*- +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +""" +Wrapper classes to unfiy citation data sources +""" + +import openalex +import opencitations +import url_requesting + + +class ReferencesAndCitationsError(RuntimeError): + def __init__(self, msg): + super().__init__(msg) + + +class ReferencesAndCitations: + """ + Wrapper class to allow different data sources for harvesting citation and reference information + """ + + def __init__(self, logger=None, email_address=None, datasource="openalex"): + self._logger = logger + self._email_address = email_address + self._datasource = datasource + self._citation_info = [] + self._reference_info = [] + + def _openalex(self, doi): + try: + metadata_searcher = openalex.WorkCitationsAndReferences(self._logger, self._email_address) + metadata_searcher.run(doi) + except url_requesting.URLRequestError as e: + raise ReferencesAndCitationsError( + f"Unable to access meta-data from openalex for related DOIs due to exception {e}") + self._citation_info += metadata_searcher.citation_info + self._reference_info += metadata_searcher.reference_info + + def _opencitations(self, doi): + try: + metadata_searcher = opencitations.WorkCitationsAndReferences(self._logger, self._email_address) + metadata_searcher.run(doi) + except url_requesting.URLRequestError as e: + raise ReferencesAndCitationsError( + f"Unable to access meta-data from opencitations for related DOIs due to exception {e}") + self._citation_info += metadata_searcher.citation_info + self._reference_info += metadata_searcher.reference_info + + def run(self, doi): + if self._datasource == "openalex": + self._openalex(doi) + elif self._datasource == "opencitations": + self._opencitations(doi) + else: + self._openalex(doi) + self._opencitations(doi) + + @property + def reference_titles(self): + return list(set([t[1] for t in self._reference_info if t[1] is not None])) + + @property + def citation_titles(self): + return list(set([t[1] for t in self._citation_info if t[1] is not None])) + + @property + def reference_dois(self): + return list(set([t[0] for t in self._reference_info if t[0] is not None])) + + @property + def citation_dois(self): + return list(set([t[0] for t in self._citation_info if t[0] is not None])) diff --git a/api_paper_2024/example_2/url_requesting.py b/api_paper_2024/example_2/url_requesting.py new file mode 100644 index 0000000..b9460d3 --- /dev/null +++ b/api_paper_2024/example_2/url_requesting.py @@ -0,0 +1,61 @@ +# -*- coding: utf-8 -*- +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +""" +A small wrapper to the requests module to implement retries and centralise exceptions +""" +import time +from http import HTTPStatus + +import requests +from requests.exceptions import HTTPError + + +class URLRequestError(RuntimeError): + def __init__(self, msg, status_code): + super().__init__(msg) + self.status_code = status_code + + +class URLRequest: + def __init__(self, logger): + self._logger = logger + + def run(self, url, retries=3): + retry_codes = [ + HTTPStatus.TOO_MANY_REQUESTS, + HTTPStatus.INTERNAL_SERVER_ERROR, + HTTPStatus.BAD_GATEWAY, + HTTPStatus.SERVICE_UNAVAILABLE, + HTTPStatus.GATEWAY_TIMEOUT, + ] + for n in range(retries): + try: + request = requests.get(url) + request.raise_for_status() + if self._logger is not None: + self._logger.debug(f"{url} - success!") + break + except HTTPError as exc: + + code = exc.response.status_code + if code in retry_codes: + if self._logger is not None: + self._logger.debug(f"Exception raised {exc} for {url} - will retry") + time.sleep(n) + continue + if self._logger is not None: + self._logger.warning(f"Unhandleable exception raised {exc} for {url}") + raise URLRequestError(f"Query failed: {exc} {url}", exc.response.status_code) + + try: + return request.json() + except requests.exceptions.JSONDecodeError: + if self._logger is not None: + self._logger.warning(f"Decode of request failed {request} {url}") + raise URLRequestError(f"Decode of request failed {request} {url}", -9999) diff --git a/api_paper_2024/example_3/Example/1FM9_protein.mol2 b/api_paper_2024/example_3/Example/1FM9_protein.mol2 new file mode 100644 index 0000000..17b95b5 --- /dev/null +++ b/api_paper_2024/example_3/Example/1FM9_protein.mol2 @@ -0,0 +1,9712 @@ +@MOLECULE +1FM9 + 4687 4727 288 0 0 +BIOPOLYMER +USER_CHARGES + + +@ATOM + 1 N 15.3312 27.3274 30.0420 N.3 1 PRO206 0.0000 + 2 CA 15.6332 28.0134 28.7510 C.3 1 PRO206 0.0000 + 3 C 14.4662 28.8954 28.3120 C.2 1 PRO206 0.0000 + 4 O 13.3091 28.6124 28.6280 O.2 1 PRO206 0.0000 + 5 CB 15.9392 26.9764 27.6750 C.3 1 PRO206 0.0000 + 6 N 14.7812 29.9674 27.5900 N.am 2 GLU207 0.0000 + 7 CA 13.7682 30.8954 27.0910 C.3 2 GLU207 0.0000 + 8 C 13.0401 30.2194 25.9320 C.2 2 GLU207 0.0000 + 9 O 13.6412 29.4654 25.1760 O.2 2 GLU207 0.0000 + 10 CB 14.4472 32.2084 26.6510 C.3 2 GLU207 0.0000 + 11 CG 14.0412 32.8004 25.2860 C.3 2 GLU207 0.0000 + 12 CD 12.7081 33.5424 25.2980 C.ar 2 GLU207 0.0000 + 13 OE1 12.3401 34.1134 26.3470 O.co2 2 GLU207 0.0000 + 14 OE2 12.0361 33.5754 24.2460 O.co2 2 GLU207 0.0000 + 15 N 11.7431 30.4844 25.8150 N.am 3 SER208 0.0000 + 16 CA 10.9331 29.8854 24.7590 C.3 3 SER208 0.0000 + 17 C 11.5551 29.9574 23.3640 C.2 3 SER208 0.0000 + 18 O 11.3741 29.0444 22.5560 O.2 3 SER208 0.0000 + 19 CB 9.5501 30.5384 24.7190 C.3 3 SER208 0.0000 + 20 OG 8.7721 30.1304 25.8300 O.3 3 SER208 0.0000 + 21 N 12.2821 31.0384 23.0940 N.am 4 ALA209 0.0000 + 22 CA 12.9061 31.2054 21.7880 C.3 4 ALA209 0.0000 + 23 C 13.9682 30.1334 21.5400 C.2 4 ALA209 0.0000 + 24 O 14.0922 29.6254 20.4300 O.2 4 ALA209 0.0000 + 25 CB 13.5332 32.6014 21.6680 C.3 4 ALA209 0.0000 + 26 N 14.7262 29.7974 22.5790 N.am 5 ASP210 0.0000 + 27 CA 15.7572 28.7754 22.4300 C.3 5 ASP210 0.0000 + 28 C 15.1232 27.4104 22.1950 C.2 5 ASP210 0.0000 + 29 O 15.5992 26.6293 21.3810 O.2 5 ASP210 0.0000 + 30 CB 16.6452 28.7194 23.6710 C.3 5 ASP210 0.0000 + 31 CG 17.4772 29.9694 23.8400 C.ar 5 ASP210 0.0000 + 32 OD1 18.1892 30.3364 22.8810 O.co2 5 ASP210 0.0000 + 33 OD2 17.4152 30.5774 24.9270 O.co2 5 ASP210 0.0000 + 34 N 14.0372 27.1474 22.9120 N.am 6 LEU211 0.0000 + 35 CA 13.3381 25.8773 22.7710 C.3 6 LEU211 0.0000 + 36 C 12.7041 25.7683 21.3930 C.2 6 LEU211 0.0000 + 37 O 12.7021 24.6893 20.8030 O.2 6 LEU211 0.0000 + 38 CB 12.2651 25.7353 23.8500 C.3 6 LEU211 0.0000 + 39 CG 12.7601 25.6943 25.2960 C.3 6 LEU211 0.0000 + 40 CD1 11.5401 25.6873 26.2010 C.3 6 LEU211 0.0000 + 41 CD2 13.6512 24.4783 25.5460 C.3 6 LEU211 0.0000 + 42 N 12.1741 26.8844 20.8940 N.am 7 ARG212 0.0000 + 43 CA 11.5461 26.8994 19.5780 C.3 7 ARG212 0.0000 + 44 C 12.5901 26.7614 18.4680 C.2 7 ARG212 0.0000 + 45 O 12.2961 26.2523 17.3910 O.2 7 ARG212 0.0000 + 46 CB 10.7691 28.2034 19.3750 C.3 7 ARG212 0.0000 + 47 CG 9.5021 28.3154 20.2030 C.3 7 ARG212 0.0000 + 48 CD 8.3111 27.7014 19.4760 C.3 7 ARG212 0.0000 + 49 NE 8.1701 26.2743 19.7240 N.pl3 7 ARG212 1.0000 + 50 CZ 7.7051 25.4033 18.8330 C.cat 7 ARG212 0.0000 + 51 NH1 7.3411 25.8043 17.6220 N.pl3 7 ARG212 1.0000 + 52 NH2 7.5821 24.1253 19.1710 N.pl3 7 ARG212 1.0000 + 53 N 13.8092 27.2114 18.7450 N.am 8 ALA213 0.0000 + 54 CA 14.8772 27.1054 17.7670 C.3 8 ALA213 0.0000 + 55 C 15.3292 25.6413 17.7250 C.2 8 ALA213 0.0000 + 56 O 15.5092 25.0683 16.6590 O.2 8 ALA213 0.0000 + 57 CB 16.0382 28.0134 18.1480 C.3 8 ALA213 0.0000 + 58 N 15.5062 25.0493 18.9030 N.am 9 LEU214 0.0000 + 59 CA 15.9122 23.6553 18.9750 C.3 9 LEU214 0.0000 + 60 C 14.9122 22.8113 18.1530 C.2 9 LEU214 0.0000 + 61 O 15.3102 22.0443 17.2840 O.2 9 LEU214 0.0000 + 62 CB 15.9382 23.1963 20.4410 C.3 9 LEU214 0.0000 + 63 CG 16.5632 21.8543 20.8410 C.3 9 LEU214 0.0000 + 64 CD1 17.9802 21.7253 20.2940 C.3 9 LEU214 0.0000 + 65 CD2 16.5702 21.7463 22.3640 C.3 9 LEU214 0.0000 + 66 N 13.6212 22.9913 18.4240 N.am 10 ALA215 0.0000 + 67 CA 12.5761 22.2393 17.7370 C.3 10 ALA215 0.0000 + 68 C 12.6051 22.3993 16.2150 C.2 10 ALA215 0.0000 + 69 O 12.3751 21.4333 15.4850 O.2 10 ALA215 0.0000 + 70 CB 11.2071 22.6423 18.2700 C.3 10 ALA215 0.0000 + 71 N 12.8871 23.6103 15.7390 N.am 11 LYS216 0.0000 + 72 CA 12.9401 23.8363 14.3030 C.3 11 LYS216 0.0000 + 73 C 14.2122 23.2173 13.7390 C.2 11 LYS216 0.0000 + 74 O 14.2062 22.6683 12.6380 O.2 11 LYS216 0.0000 + 75 CB 12.9001 25.3283 13.9890 C.3 11 LYS216 0.0000 + 76 CG 12.7961 25.6263 12.5010 C.3 11 LYS216 0.0000 + 77 CD 11.5271 25.0073 11.8960 C.3 11 LYS216 0.0000 + 78 CE 11.4061 25.3043 10.4050 C.3 11 LYS216 0.0000 + 79 NZ 12.6061 24.8033 9.6740 N.4 11 LYS216 1.0000 + 80 N 15.2922 23.3073 14.5070 N.am 12 HIS217 0.0000 + 81 CA 16.5712 22.7403 14.0940 C.3 12 HIS217 0.0000 + 82 C 16.4992 21.2143 13.9590 C.2 12 HIS217 0.0000 + 83 O 17.0932 20.6383 13.0480 O.2 12 HIS217 0.0000 + 84 CB 17.6652 23.0603 15.1220 C.3 12 HIS217 0.0000 + 85 CG 18.9562 22.3473 14.8610 C.2 12 HIS217 0.0000 + 86 ND1 19.8932 22.8063 13.9590 N.pl3 12 HIS217 0.0000 + 87 CD2 19.4512 21.1893 15.3600 C.2 12 HIS217 0.0000 + 88 CE1 20.9092 21.9633 13.9160 C.2 12 HIS217 0.0000 + 89 NE2 20.6652 20.9733 14.7560 N.2 12 HIS217 0.0000 + 90 N 15.7812 20.5773 14.8820 N.am 13 LEU218 0.0000 + 91 CA 15.6472 19.1243 14.8580 C.3 13 LEU218 0.0000 + 92 C 14.7252 18.7262 13.7150 C.2 13 LEU218 0.0000 + 93 O 14.9482 17.7172 13.0530 O.2 13 LEU218 0.0000 + 94 CB 15.0742 18.6132 16.1940 C.3 13 LEU218 0.0000 + 95 CG 15.9522 18.8672 17.4220 C.3 13 LEU218 0.0000 + 96 CD1 15.2502 18.3882 18.6920 C.3 13 LEU218 0.0000 + 97 CD2 17.2842 18.1642 17.2360 C.3 13 LEU218 0.0000 + 98 N 13.6942 19.5323 13.4880 N.am 14 TYR219 0.0000 + 99 CA 12.7781 19.2393 12.4080 C.3 14 TYR219 0.0000 + 100 C 13.5282 19.2573 11.0680 C.2 14 TYR219 0.0000 + 101 O 13.4161 18.3252 10.2790 O.2 14 TYR219 0.0000 + 102 CB 11.6391 20.2613 12.3750 C.3 14 TYR219 0.0000 + 103 CG 10.7331 20.0763 11.1830 C.ar 14 TYR219 0.0000 + 104 CD1 9.8231 19.0202 11.1170 C.ar 14 TYR219 0.0000 + 105 CD2 10.8251 20.9423 10.0900 C.ar 14 TYR219 0.0000 + 106 CE1 9.0231 18.8282 9.9950 C.ar 14 TYR219 0.0000 + 107 CE2 10.0281 20.7553 8.9610 C.ar 14 TYR219 0.0000 + 108 CZ 9.1331 19.7023 8.9190 C.ar 14 TYR219 0.0000 + 109 OH 8.3511 19.5353 7.8000 O.3 14 TYR219 0.0000 + 110 N 14.3042 20.3133 10.8320 N.am 15 ASP220 0.0000 + 111 CA 15.0622 20.4053 9.5800 C.3 15 ASP220 0.0000 + 112 C 16.0362 19.2403 9.3760 C.2 15 ASP220 0.0000 + 113 O 16.1032 18.6802 8.2950 O.2 15 ASP220 0.0000 + 114 CB 15.8532 21.7213 9.5070 C.3 15 ASP220 0.0000 + 115 CG 14.9522 22.9453 9.3940 C.ar 15 ASP220 0.0000 + 116 OD1 13.8852 22.8633 8.7420 O.co2 15 ASP220 0.0000 + 117 OD2 15.3322 24.0033 9.9530 O.co2 15 ASP220 0.0000 + 118 N 16.8062 18.8952 10.4050 N.am 16 SER221 0.0000 + 119 CA 17.7562 17.8022 10.2540 C.3 16 SER221 0.0000 + 120 C 17.0372 16.4622 10.1040 C.2 16 SER221 0.0000 + 121 O 17.5612 15.5342 9.5030 O.2 16 SER221 0.0000 + 122 CB 18.7072 17.7392 11.4480 C.3 16 SER221 0.0000 + 123 OG 18.0252 17.3262 12.6150 O.3 16 SER221 0.0000 + 124 N 15.8332 16.3822 10.6550 N.am 17 TYR222 0.0000 + 125 CA 15.0422 15.1692 10.5730 C.3 17 TYR222 0.0000 + 126 C 14.5902 14.9642 9.1090 C.2 17 TYR222 0.0000 + 127 O 14.6432 13.8512 8.5780 O.2 17 TYR222 0.0000 + 128 CB 13.8722 15.2972 11.5520 C.3 17 TYR222 0.0000 + 129 CG 12.7651 14.2692 11.4520 C.ar 17 TYR222 0.0000 + 130 CD1 11.8011 14.3772 10.4450 C.ar 17 TYR222 0.0000 + 131 CD2 12.6141 13.2572 12.4070 C.ar 17 TYR222 0.0000 + 132 CE1 10.7061 13.5162 10.4010 C.ar 17 TYR222 0.0000 + 133 CE2 11.5151 12.3732 12.3700 C.ar 17 TYR222 0.0000 + 134 CZ 10.5631 12.5222 11.3630 C.ar 17 TYR222 0.0000 + 135 OH 9.4451 11.7232 11.3200 O.3 17 TYR222 0.0000 + 136 N 14.1722 16.0522 8.4630 N.am 18 ILE223 0.0000 + 137 CA 13.7422 15.9852 7.0690 C.3 18 ILE223 0.0000 + 138 C 14.9422 15.5782 6.2030 C.2 18 ILE223 0.0000 + 139 O 14.7912 14.8702 5.2140 O.2 18 ILE223 0.0000 + 140 CB 13.1841 17.3592 6.5870 C.3 18 ILE223 0.0000 + 141 CG1 11.8661 17.6512 7.3100 C.3 18 ILE223 0.0000 + 142 CG2 13.0061 17.3742 5.0540 C.3 18 ILE223 0.0000 + 143 CD1 10.7941 16.6112 7.0760 C.3 18 ILE223 0.0000 + 144 N 16.1282 16.0182 6.6060 N.am 19 LYS224 0.0000 + 145 CA 17.3562 15.7002 5.8790 C.3 19 LYS224 0.0000 + 146 C 17.8582 14.2682 6.0970 C.2 19 LYS224 0.0000 + 147 O 18.5382 13.7152 5.2330 O.2 19 LYS224 0.0000 + 148 CB 18.4812 16.6462 6.3060 C.3 19 LYS224 0.0000 + 149 CG 18.2562 18.0992 5.9650 C.3 19 LYS224 0.0000 + 150 CD 19.4082 18.9342 6.5010 C.3 19 LYS224 0.0000 + 151 CE 19.2612 20.3903 6.1120 C.3 19 LYS224 0.0000 + 152 NZ 19.3352 20.5713 4.6360 N.4 19 LYS224 1.0000 + 153 N 17.5252 13.6872 7.2460 N.am 20 SER225 0.0000 + 154 CA 17.9712 12.3362 7.5880 C.3 20 SER225 0.0000 + 155 C 17.0342 11.2141 7.1400 C.2 20 SER225 0.0000 + 156 O 17.4782 10.1091 6.8260 O.2 20 SER225 0.0000 + 157 CB 18.1352 12.2202 9.1130 C.3 20 SER225 0.0000 + 158 OG 19.0102 13.2152 9.6030 O.3 20 SER225 0.0000 + 159 N 15.7402 11.5162 7.1140 N.am 21 PHE226 0.0000 + 160 CA 14.7372 10.5261 6.7530 C.3 21 PHE226 0.0000 + 161 C 13.9492 10.8551 5.4860 C.2 21 PHE226 0.0000 + 162 O 13.1971 11.8222 5.4460 O.2 21 PHE226 0.0000 + 163 CB 13.7962 10.3661 7.9400 C.3 21 PHE226 0.0000 + 164 CG 14.5172 10.2061 9.2470 C.ar 21 PHE226 0.0000 + 165 CD1 15.2862 9.0671 9.5010 C.ar 21 PHE226 0.0000 + 166 CD2 14.4432 11.1951 10.2190 C.ar 21 PHE226 0.0000 + 167 CE1 15.9682 8.9121 10.7060 C.ar 21 PHE226 0.0000 + 168 CE2 15.1222 11.0541 11.4350 C.ar 21 PHE226 0.0000 + 169 CZ 15.8862 9.9081 11.6790 C.ar 21 PHE226 0.0000 + 170 N 14.1052 10.0381 4.4390 N.am 22 PRO227 0.0000 + 171 CA 13.4141 10.2341 3.1560 C.3 22 PRO227 0.0000 + 172 C 11.8961 10.1981 3.2200 C.2 22 PRO227 0.0000 + 173 O 11.2311 11.0871 2.6880 O.2 22 PRO227 0.0000 + 174 CB 13.9722 9.1071 2.2860 C.3 22 PRO227 0.0000 + 175 CG 15.3552 8.9251 2.8340 C.3 22 PRO227 0.0000 + 176 CD 15.1132 8.9711 4.3290 C.3 22 PRO227 0.0000 + 177 N 11.3441 9.1751 3.8690 N.am 23 LEU228 0.0000 + 178 CA 9.8971 9.0481 3.9670 C.3 23 LEU228 0.0000 + 179 C 9.3851 9.4891 5.3350 C.2 23 LEU228 0.0000 + 180 O 9.4171 8.7371 6.3080 O.2 23 LEU228 0.0000 + 181 CB 9.4581 7.6021 3.6910 C.3 23 LEU228 0.0000 + 182 CG 8.0221 7.3601 3.2000 C.3 23 LEU228 0.0000 + 183 CD1 7.7091 5.8721 3.3190 C.3 23 LEU228 0.0000 + 184 CD2 7.0141 8.1501 3.9930 C.3 23 LEU228 0.0000 + 185 N 8.8951 10.7181 5.3840 N.am 24 THR229 0.0000 + 186 CA 8.3561 11.3091 6.5970 C.3 24 THR229 0.0000 + 187 C 6.9631 10.7521 6.8950 C.2 24 THR229 0.0000 + 188 O 6.3461 10.1011 6.0440 O.2 24 THR229 0.0000 + 189 CB 8.2131 12.8132 6.4260 C.3 24 THR229 0.0000 + 190 OG1 7.2361 13.0582 5.3970 O.3 24 THR229 0.0000 + 191 CG2 9.5301 13.4482 6.0080 C.3 24 THR229 0.0000 + 192 N 6.4511 11.0341 8.0870 N.am 25 LYS230 0.0000 + 193 CA 5.1161 10.5661 8.4350 C.3 25 LYS230 0.0000 + 194 C 4.0710 11.2431 7.5310 C.2 25 LYS230 0.0000 + 195 O 3.1340 10.6001 7.0540 O.2 25 LYS230 0.0000 + 196 CB 4.8031 10.8681 9.9120 C.3 25 LYS230 0.0000 + 197 CG 3.3610 10.5251 10.2900 C.3 25 LYS230 0.0000 + 198 CD 3.1070 10.5461 11.7930 C.3 25 LYS230 0.0000 + 199 CE 1.6770 10.0931 12.0980 C.3 25 LYS230 0.0000 + 200 NZ 1.3990 10.0861 13.5550 N.4 25 LYS230 1.0000 + 201 N 4.2440 12.5402 7.3020 N.am 26 ALA231 0.0000 + 202 CA 3.3200 13.2932 6.4560 C.3 26 ALA231 0.0000 + 203 C 3.1590 12.6022 5.1030 C.2 26 ALA231 0.0000 + 204 O 2.0440 12.3882 4.6430 O.2 26 ALA231 0.0000 + 205 CB 3.8290 14.7172 6.2600 C.3 26 ALA231 0.0000 + 206 N 4.2770 12.2502 4.4800 N.am 27 LYS232 0.0000 + 207 CA 4.2280 11.5832 3.1870 C.3 27 LYS232 0.0000 + 208 C 3.6160 10.1951 3.3290 C.2 27 LYS232 0.0000 + 209 O 2.7490 9.8121 2.5470 O.2 27 LYS232 0.0000 + 210 CB 5.6391 11.4542 2.5970 C.3 27 LYS232 0.0000 + 211 CG 6.3191 12.7932 2.3510 C.3 27 LYS232 0.0000 + 212 CD 7.8041 12.6372 2.0200 C.3 27 LYS232 0.0000 + 213 CE 8.4611 14.0042 1.8550 C.3 27 LYS232 0.0000 + 214 NZ 9.9431 13.9222 1.9480 N.4 27 LYS232 1.0000 + 215 N 4.0640 9.4511 4.3380 N.am 28 ALA233 0.0000 + 216 CA 3.5560 8.1001 4.5640 C.3 28 ALA233 0.0000 + 217 C 2.0340 8.0731 4.6900 C.2 28 ALA233 0.0000 + 218 O 1.3710 7.2721 4.0380 O.2 28 ALA233 0.0000 + 219 CB 4.1950 7.5001 5.8130 C.3 28 ALA233 0.0000 + 220 N 1.4910 8.9451 5.5340 N.am 29 ARG234 0.0000 + 221 CA 0.0430 8.9901 5.7180 C.3 29 ARG234 0.0000 + 222 C -0.6440 9.3691 4.4010 C.2 29 ARG234 0.0000 + 223 O -1.7040 8.8381 4.0680 O.2 29 ARG234 0.0000 + 224 CB -0.3470 10.0011 6.8070 C.3 29 ARG234 0.0000 + 225 CG -0.1920 9.5431 8.2730 C.3 29 ARG234 0.0000 + 226 CD 0.2350 8.0841 8.4480 C.3 29 ARG234 0.0000 + 227 NE -0.7920 7.1551 8.9360 N.pl3 29 ARG234 1.0000 + 228 CZ -0.4780 6.0701 9.6370 C.cat 29 ARG234 0.0000 + 229 NH1 0.7900 5.8331 9.9140 N.pl3 29 ARG234 1.0000 + 230 NH2 -1.4150 5.2071 10.0270 N.pl3 29 ARG234 1.0000 + 231 N -0.0280 10.2881 3.6650 N.am 30 ALA235 0.0000 + 232 CA -0.5900 10.7161 2.3970 C.3 30 ALA235 0.0000 + 233 C -0.7070 9.5151 1.4680 C.2 30 ALA235 0.0000 + 234 O -1.7080 9.3561 0.7770 O.2 30 ALA235 0.0000 + 235 CB 0.2980 11.7942 1.7580 C.3 30 ALA235 0.0000 + 236 N 0.3150 8.6591 1.4680 N.am 31 ILE236 0.0000 + 237 CA 0.2780 7.4731 0.6100 C.3 31 ILE236 0.0000 + 238 C -0.7740 6.5061 1.1290 C.2 31 ILE236 0.0000 + 239 O -1.6140 6.0331 0.3690 O.2 31 ILE236 0.0000 + 240 CB 1.6250 6.7321 0.5650 C.3 31 ILE236 0.0000 + 241 CG1 2.7480 7.6401 0.0870 C.3 31 ILE236 0.0000 + 242 CG2 1.5230 5.5651 -0.4060 C.3 31 ILE236 0.0000 + 243 CD1 4.0910 6.9271 -0.0110 C.3 31 ILE236 0.0000 + 244 N -0.6980 6.2131 2.4250 N.am 32 LEU237 0.0000 + 245 CA -1.6310 5.2931 3.0800 C.3 32 LEU237 0.0000 + 246 C -3.0990 5.6811 2.8840 C.2 32 LEU237 0.0000 + 247 O -3.9540 4.8151 2.7530 O.2 32 LEU237 0.0000 + 248 CB -1.3520 5.2481 4.5890 C.3 32 LEU237 0.0000 + 249 CG -0.6410 4.1161 5.3340 C.3 32 LEU237 0.0000 + 250 CD1 -0.3570 2.9160 4.4470 C.3 32 LEU237 0.0000 + 251 CD2 0.6250 4.6791 5.9310 C.3 32 LEU237 0.0000 + 252 N -3.3830 6.9841 2.8760 N.am 33 THR238 0.0000 + 253 CA -4.7691 7.4581 2.7190 C.3 33 THR238 0.0000 + 254 C -5.2831 7.5341 1.2730 C.2 33 THR238 0.0000 + 255 O -6.4911 7.5071 1.0410 O.2 33 THR238 0.0000 + 256 CB -4.9551 8.8291 3.4030 C.3 33 THR238 0.0000 + 257 OG1 -3.8190 9.6631 3.1340 O.3 33 THR238 0.0000 + 258 CG2 -5.1291 8.6761 4.9160 C.3 33 THR238 0.0000 + 259 N -4.3580 7.6361 0.3160 N.am 34 GLY239 0.0000 + 260 CA -4.7341 7.7041 -1.0930 C.3 34 GLY239 0.0000 + 261 C -4.8061 9.1181 -1.6450 C.2 34 GLY239 0.0000 + 262 O -5.6551 9.4141 -2.4830 O.2 34 GLY239 0.0000 + 263 N -3.8940 9.9831 -1.2080 N.am 35 LYS240 0.0000 + 264 CA -3.9410 11.3641 -1.6630 C.3 35 LYS240 0.0000 + 265 C -2.6750 12.0162 -2.2100 C.2 35 LYS240 0.0000 + 266 O -2.4180 13.1882 -1.9660 O.2 35 LYS240 0.0000 + 267 CB -4.5071 12.2312 -0.5330 C.3 35 LYS240 0.0000 + 268 CG -5.7761 11.6582 0.1060 C.3 35 LYS240 0.0000 + 269 CD -6.9231 11.5182 -0.8950 C.3 35 LYS240 0.0000 + 270 CE -8.1371 10.8021 -0.2900 C.3 35 LYS240 0.0000 + 271 NZ -8.8031 9.9161 -1.3010 N.4 35 LYS240 1.0000 + 272 N -1.8920 11.2541 -2.9440 N.am 36 THR241 0.0000 + 273 CA -0.6930 11.7792 -3.5620 C.3 36 THR241 0.0000 + 274 C -0.6740 11.0021 -4.8660 C.2 36 THR241 0.0000 + 275 O -0.5210 9.7831 -4.8820 O.2 36 THR241 0.0000 + 276 CB 0.5810 11.5702 -2.7100 C.3 36 THR241 0.0000 + 277 OG1 1.7330 11.4562 -3.5390 O.3 36 THR241 0.0000 + 278 CG2 0.4380 10.3481 -1.8390 C.3 36 THR241 0.0000 + 279 N -0.9360 11.7222 -5.9480 N.am 37 THR242 0.0000 + 280 CA -0.9600 11.1481 -7.2640 C.3 37 THR242 0.0000 + 281 C 0.5010 10.9851 -7.6270 C.2 37 THR242 0.0000 + 282 O 1.2550 11.9522 -7.5970 O.2 37 THR242 0.0000 + 283 CB -1.6730 12.1182 -8.2380 C.3 37 THR242 0.0000 + 284 OG1 -1.3170 11.8032 -9.5930 O.3 37 THR242 0.0000 + 285 CG2 -1.2990 13.5652 -7.9010 C.3 37 THR242 0.0000 + 286 N 0.9010 9.7551 -7.9170 N.am 38 ASP243 0.0000 + 287 CA 2.2780 9.4181 -8.2650 C.3 38 ASP243 0.0000 + 288 C 2.3870 7.9411 -7.8940 C.2 38 ASP243 0.0000 + 289 O 2.8420 7.5901 -6.8140 O.2 38 ASP243 0.0000 + 290 CB 3.2740 10.3381 -7.5040 C.3 38 ASP243 0.0000 + 291 CG 3.6060 9.8771 -6.0780 C.ar 38 ASP243 0.0000 + 292 OD1 2.7880 9.2081 -5.4010 O.co2 38 ASP243 0.0000 + 293 OD2 4.7181 10.2301 -5.6300 O.co2 38 ASP243 0.0000 + 294 N 1.9510 7.0981 -8.8330 N.am 39 LYS244 0.0000 + 295 CA 1.8290 5.6441 -8.6710 C.3 39 LYS244 0.0000 + 296 C 1.5030 5.2431 -7.2350 C.2 39 LYS244 0.0000 + 297 O 1.9320 5.8761 -6.2740 O.2 39 LYS244 0.0000 + 298 CB 3.0770 4.8761 -9.1840 C.3 39 LYS244 0.0000 + 299 CG 2.6440 3.7170 -10.1200 C.3 39 LYS244 0.0000 + 300 CD 3.2710 2.3590 -9.7700 C.3 39 LYS244 0.0000 + 301 CE 2.5440 1.1920 -10.4690 C.3 39 LYS244 0.0000 + 302 NZ 2.5930 1.2510 -11.9590 N.4 39 LYS244 1.0000 + 303 N 0.6980 4.2091 -7.0650 N.am 40 SER245 0.0000 + 304 CA 0.3300 3.8351 -5.7060 C.3 40 SER245 0.0000 + 305 C 1.0160 2.5200 -5.2940 C.2 40 SER245 0.0000 + 306 O 1.4340 1.7430 -6.1410 O.2 40 SER245 0.0000 + 307 CB -1.1970 3.7830 -5.5790 C.3 40 SER245 0.0000 + 308 OG -1.7480 2.5460 -5.9910 O.3 40 SER245 0.0000 + 309 N 1.1230 2.2560 -3.9750 N.am 41 PRO246 0.0000 + 310 CA 1.8100 1.0190 -3.5980 C.3 41 PRO246 0.0000 + 311 C 1.2790 -0.3430 -4.0220 C.2 41 PRO246 0.0000 + 312 O 0.0730 -0.6160 -3.9930 O.2 41 PRO246 0.0000 + 313 CB 1.9250 1.1410 -2.0850 C.3 41 PRO246 0.0000 + 314 CG 0.6520 1.7890 -1.7230 C.3 41 PRO246 0.0000 + 315 CD 0.4910 2.8770 -2.7900 C.3 41 PRO246 0.0000 + 316 N 2.2060 -1.2120 -4.4120 N.am 42 PHE247 0.0000 + 317 CA 1.8770 -2.5690 -4.8090 C.3 42 PHE247 0.0000 + 318 C 1.5090 -3.2980 -3.5250 C.2 42 PHE247 0.0000 + 319 O 2.2960 -3.3590 -2.5890 O.2 42 PHE247 0.0000 + 320 CB 3.0780 -3.2680 -5.4570 C.3 42 PHE247 0.0000 + 321 CG 2.7910 -4.6841 -5.8760 C.ar 42 PHE247 0.0000 + 322 CD1 1.9690 -4.9471 -6.9690 C.ar 42 PHE247 0.0000 + 323 CD2 3.3030 -5.7611 -5.1510 C.ar 42 PHE247 0.0000 + 324 CE1 1.6560 -6.2611 -7.3340 C.ar 42 PHE247 0.0000 + 325 CE2 2.9920 -7.0771 -5.5100 C.ar 42 PHE247 0.0000 + 326 CZ 2.1680 -7.3261 -6.6020 C.ar 42 PHE247 0.0000 + 327 N 0.3040 -3.8521 -3.4890 N.am 43 VAL248 0.0000 + 328 CA -0.1570 -4.5671 -2.3010 C.3 43 VAL248 0.0000 + 329 C 0.2730 -6.0281 -2.2650 C.2 43 VAL248 0.0000 + 330 O -0.0290 -6.7941 -3.1770 O.2 43 VAL248 0.0000 + 331 CB -1.6860 -4.5191 -2.1790 C.3 43 VAL248 0.0000 + 332 CG1 -2.1150 -5.3361 -0.9830 C.3 43 VAL248 0.0000 + 333 CG2 -2.1740 -3.0850 -2.0400 C.3 43 VAL248 0.0000 + 334 N 0.9670 -6.4041 -1.1940 N.am 44 ILE249 0.0000 + 335 CA 1.4090 -7.7831 -1.0010 C.3 44 ILE249 0.0000 + 336 C 0.5480 -8.3991 0.0980 C.2 44 ILE249 0.0000 + 337 O 0.7050 -8.0731 1.2720 O.2 44 ILE249 0.0000 + 338 CB 2.8810 -7.8551 -0.5590 C.3 44 ILE249 0.0000 + 339 CG1 3.7790 -7.3551 -1.6940 C.3 44 ILE249 0.0000 + 340 CG2 3.2350 -9.2841 -0.1630 C.3 44 ILE249 0.0000 + 341 CD1 5.2521 -7.3891 -1.3690 C.3 44 ILE249 0.0000 + 342 N -0.3540 -9.2881 -0.3030 N.am 45 TYR250 0.0000 + 343 CA -1.2620 -9.9401 0.6340 C.3 45 TYR250 0.0000 + 344 C -1.0170 -11.4342 0.7520 C.2 45 TYR250 0.0000 + 345 O -1.6290 -12.1022 1.5830 O.2 45 TYR250 0.0000 + 346 CB -2.7110 -9.7131 0.1950 C.3 45 TYR250 0.0000 + 347 CG -2.9760 -10.1571 -1.2250 C.ar 45 TYR250 0.0000 + 348 CD1 -2.3730 -9.5061 -2.2990 C.ar 45 TYR250 0.0000 + 349 CD2 -3.8100 -11.2401 -1.4950 C.ar 45 TYR250 0.0000 + 350 CE1 -2.5910 -9.9211 -3.6070 C.ar 45 TYR250 0.0000 + 351 CE2 -4.0360 -11.6652 -2.8040 C.ar 45 TYR250 0.0000 + 352 CZ -3.4220 -11.0001 -3.8540 C.ar 45 TYR250 0.0000 + 353 OH -3.6270 -11.4171 -5.1500 O.3 45 TYR250 0.0000 + 354 N -0.1350 -11.9612 -0.0880 N.am 46 ASP251 0.0000 + 355 CA 0.1660 -13.3842 -0.0400 C.3 46 ASP251 0.0000 + 356 C 1.4780 -13.7022 -0.7590 C.2 46 ASP251 0.0000 + 357 O 2.1200 -12.8062 -1.3050 O.2 46 ASP251 0.0000 + 358 CB -0.9920 -14.1992 -0.6220 C.3 46 ASP251 0.0000 + 359 CG -1.0600 -14.1812 -2.1390 C.ar 46 ASP251 0.0000 + 360 OD1 -1.5520 -13.1982 -2.7230 O.co2 46 ASP251 0.0000 + 361 OD2 -0.5980 -15.1692 -2.7490 O.co2 46 ASP251 0.0000 + 362 N 1.8750 -14.9702 -0.7510 N.am 47 MET252 0.0000 + 363 CA 3.1210 -15.3892 -1.3740 C.3 47 MET252 0.0000 + 364 C 3.2800 -15.0432 -2.8500 C.2 47 MET252 0.0000 + 365 O 4.3830 -14.7582 -3.3100 O.2 47 MET252 0.0000 + 366 CB 3.3210 -16.9042 -1.2430 C.3 47 MET252 0.0000 + 367 CG 4.6421 -17.3602 -1.8490 C.3 47 MET252 0.0000 + 368 SD 4.7431 -19.1163 -2.2080 S.3 47 MET252 0.0000 + 369 CE 4.6601 -19.1093 -4.0330 C.3 47 MET252 0.0000 + 370 N 2.1800 -15.0892 -3.5890 N.am 48 ASN253 0.0000 + 371 CA 2.2370 -14.7762 -5.0080 C.3 48 ASN253 0.0000 + 372 C 2.4390 -13.2812 -5.2060 C.2 48 ASN253 0.0000 + 373 O 3.1990 -12.8632 -6.0730 O.2 48 ASN253 0.0000 + 374 CB 0.9520 -15.2312 -5.7040 C.3 48 ASN253 0.0000 + 375 CG 0.6790 -16.7112 -5.5060 C.2 48 ASN253 0.0000 + 376 OD1 1.5780 -17.5442 -5.6390 O.2 48 ASN253 0.0000 + 377 ND2 -0.5690 -17.0482 -5.1980 N.am 48 ASN253 0.0000 + 378 N 1.7560 -12.4882 -4.3890 N.am 49 SER254 0.0000 + 379 CA 1.8640 -11.0401 -4.4800 C.3 49 SER254 0.0000 + 380 C 3.2200 -10.5471 -3.9820 C.2 49 SER254 0.0000 + 381 O 3.7080 -9.5151 -4.4270 O.2 49 SER254 0.0000 + 382 CB 0.7310 -10.3691 -3.6860 C.3 49 SER254 0.0000 + 383 OG 0.6630 -10.8511 -2.3580 O.3 49 SER254 0.0000 + 384 N 3.8300 -11.2921 -3.0660 N.am 50 LEU255 0.0000 + 385 CA 5.1371 -10.9071 -2.5520 C.3 50 LEU255 0.0000 + 386 C 6.1751 -11.1261 -3.6420 C.2 50 LEU255 0.0000 + 387 O 7.1421 -10.3741 -3.7520 O.2 50 LEU255 0.0000 + 388 CB 5.5021 -11.7352 -1.3170 C.3 50 LEU255 0.0000 + 389 CG 6.9111 -11.5192 -0.7490 C.3 50 LEU255 0.0000 + 390 CD1 7.1141 -10.0541 -0.3990 C.3 50 LEU255 0.0000 + 391 CD2 7.1071 -12.3892 0.4790 C.3 50 LEU255 0.0000 + 392 N 5.9611 -12.1632 -4.4460 N.am 51 MET256 0.0000 + 393 CA 6.8701 -12.4912 -5.5390 C.3 51 MET256 0.0000 + 394 C 6.7631 -11.4722 -6.6690 C.2 51 MET256 0.0000 + 395 O 7.7751 -11.0681 -7.2400 O.2 51 MET256 0.0000 + 396 CB 6.5661 -13.8902 -6.0820 C.3 51 MET256 0.0000 + 397 CG 6.8551 -15.0212 -5.1110 C.3 51 MET256 0.0000 + 398 SD 6.3871 -16.6332 -5.7810 S.3 51 MET256 0.0000 + 399 CE 7.8141 -17.0162 -6.7860 C.3 51 MET256 0.0000 + 400 N 5.5381 -11.0581 -6.9900 N.am 52 MET257 0.0000 + 401 CA 5.3221 -10.0841 -8.0570 C.3 52 MET257 0.0000 + 402 C 5.6881 -8.6831 -7.5800 C.2 52 MET257 0.0000 + 403 O 5.5681 -7.7101 -8.3240 O.2 52 MET257 0.0000 + 404 CB 3.8640 -10.1031 -8.5270 C.3 52 MET257 0.0000 + 405 CG 3.6450 -9.3711 -9.8500 C.3 52 MET257 0.0000 + 406 SD 1.9430 -9.4231 -10.4600 S.3 52 MET257 0.0000 + 407 CE 1.4880 -7.7061 -10.3330 C.3 52 MET257 0.0000 + 408 N 6.1271 -8.5911 -6.3290 N.am 53 GLY258 0.0000 + 409 CA 6.5291 -7.3141 -5.7740 C.3 53 GLY258 0.0000 + 410 C 8.0441 -7.2331 -5.7800 C.2 53 GLY258 0.0000 + 411 O 8.6241 -6.1621 -5.9670 O.2 53 GLY258 0.0000 + 412 N 8.6841 -8.3811 -5.5800 N.am 54 GLU259 0.0000 + 413 CA 10.1391 -8.4681 -5.5640 C.3 54 GLU259 0.0000 + 414 C 10.6701 -8.7131 -6.9740 C.2 54 GLU259 0.0000 + 415 O 11.6711 -8.1201 -7.3780 O.2 54 GLU259 0.0000 + 416 CB 10.5881 -9.5961 -4.6310 C.3 54 GLU259 0.0000 + 417 CG 12.0951 -9.6921 -4.4470 C.3 54 GLU259 0.0000 + 418 CD 12.4941 -10.8021 -3.4950 C.ar 54 GLU259 0.0000 + 419 OE1 12.2071 -11.9782 -3.8010 O.co2 54 GLU259 0.0000 + 420 OE2 13.0921 -10.4991 -2.4390 O.co2 54 GLU259 0.0000 + 421 N 10.0041 -9.5961 -7.7180 N.am 55 ASP260 0.0000 + 422 CA 10.4081 -9.8881 -9.0910 C.3 55 ASP260 0.0000 + 423 C 10.1631 -8.6361 -9.9250 C.2 55 ASP260 0.0000 + 424 O 10.6661 -8.5071 -11.0420 O.2 55 ASP260 0.0000 + 425 CB 9.6031 -11.0621 -9.6680 C.3 55 ASP260 0.0000 + 426 CG 10.0161 -12.4032 -9.0830 C.ar 55 ASP260 0.0000 + 427 OD1 9.4801 -13.4392 -9.5310 O.co2 55 ASP260 0.0000 + 428 OD2 10.8761 -12.4242 -8.1760 O.co2 55 ASP260 0.0000 + 429 N 9.3761 -7.7191 -9.3680 N.am 56 LYS261 0.0000 + 430 CA 9.0751 -6.4581 -10.0300 C.3 56 LYS261 0.0000 + 431 C 10.3571 -5.6391 -9.9870 C.2 56 LYS261 0.0000 + 432 O 10.5491 -4.7131 -10.7750 O.2 56 LYS261 0.0000 + 433 CB 7.9531 -5.7221 -9.2930 C.3 56 LYS261 0.0000 + 434 CG 7.5561 -4.3951 -9.9220 C.3 56 LYS261 0.0000 + 435 CD 6.3781 -3.7610 -9.1950 C.3 56 LYS261 0.0000 + 436 CE 5.1361 -4.6351 -9.2790 C.3 56 LYS261 0.0000 + 437 NZ 4.7371 -4.8991 -10.6900 N.4 56 LYS261 1.0000 + 438 N 11.2311 -5.9981 -9.0490 N.am 57 ILE262 0.0000 + 439 CA 12.5161 -5.3351 -8.8870 C.3 57 ILE262 0.0000 + 440 C 13.5382 -6.0461 -9.7710 C.2 57 ILE262 0.0000 + 441 O 14.5722 -5.4761 -10.1220 O.2 57 ILE262 0.0000 + 442 CB 12.9911 -5.3671 -7.4130 C.3 57 ILE262 0.0000 + 443 CG1 11.9721 -4.6511 -6.5220 C.3 57 ILE262 0.0000 + 444 CG2 14.3502 -4.6901 -7.2860 C.3 57 ILE262 0.0000 + 445 CD1 12.3381 -4.6401 -5.0520 C.3 57 ILE262 0.0000 + 446 N 13.2431 -7.2961 -10.1240 N.am 58 LYS263 0.0000 + 447 CA 14.1252 -8.0701 -10.9930 C.3 58 LYS263 0.0000 + 448 C 14.2932 -7.2861 -12.2880 C.2 58 LYS263 0.0000 + 449 O 15.4022 -7.1481 -12.8070 O.2 58 LYS263 0.0000 + 450 CB 13.5202 -9.4431 -11.3080 C.3 58 LYS263 0.0000 + 451 CG 13.6682 -10.4881 -10.2120 C.3 58 LYS263 0.0000 + 452 CD 13.0331 -11.8032 -10.6470 C.3 58 LYS263 0.0000 + 453 CE 13.3471 -12.9332 -9.6820 C.3 58 LYS263 0.0000 + 454 NZ 14.7962 -13.2622 -9.6680 N.4 58 LYS263 1.0000 + 455 N 13.1751 -6.7751 -12.8010 N.am 59 PHE264 0.0000 + 456 CA 13.1701 -5.9891 -14.0300 C.3 59 PHE264 0.0000 + 457 C 13.8322 -4.6341 -13.7820 C.2 59 PHE264 0.0000 + 458 O 14.2862 -3.9691 -14.7160 O.2 59 PHE264 0.0000 + 459 CB 11.7311 -5.7871 -14.5190 C.3 59 PHE264 0.0000 + 460 CG 11.6201 -4.9071 -15.7350 C.ar 59 PHE264 0.0000 + 461 CD1 12.2911 -5.2321 -16.9110 C.ar 59 PHE264 0.0000 + 462 CD2 10.8431 -3.7520 -15.7030 C.ar 59 PHE264 0.0000 + 463 CE1 12.1931 -4.4191 -18.0390 C.ar 59 PHE264 0.0000 + 464 CE2 10.7371 -2.9320 -16.8240 C.ar 59 PHE264 0.0000 + 465 CZ 11.4141 -3.2670 -17.9960 C.ar 59 PHE264 0.0000 + 466 N 13.8822 -4.2341 -12.5140 N.am 60 LYS265 0.0000 + 467 CA 14.4982 -2.9690 -12.1270 C.3 60 LYS265 0.0000 + 468 C 16.0182 -3.1330 -12.1170 C.2 60 LYS265 0.0000 + 469 O 16.5932 -3.7630 -13.0070 O.2 60 LYS265 0.0000 + 470 CB 14.0222 -2.5510 -10.7300 C.3 60 LYS265 0.0000 + 471 CG 12.5151 -2.4300 -10.5740 C.3 60 LYS265 0.0000 + 472 CD 12.1451 -2.0970 -9.1330 C.3 60 LYS265 0.0000 + 473 CE 10.6411 -2.1550 -8.9090 C.3 60 LYS265 0.0000 + 474 NZ 10.2861 -1.9120 -7.4820 N.4 60 LYS265 1.0000 + 475 N 16.6602 -2.5610 -11.1030 N.am 61 HIS266 0.0000 + 476 CA 18.1092 -2.6470 -10.9500 C.3 61 HIS266 0.0000 + 477 C 18.4102 -3.5760 -9.7730 C.2 61 HIS266 0.0000 + 478 O 18.0442 -3.2810 -8.6340 O.2 61 HIS266 0.0000 + 479 CB 18.6962 -1.2550 -10.6840 C.3 61 HIS266 0.0000 + 480 CG 18.3972 -0.2550 -11.7590 C.2 61 HIS266 0.0000 + 481 ND1 18.8462 -0.3970 -13.0550 N.pl3 61 HIS266 0.0000 + 482 CD2 17.6902 0.9000 -11.7310 C.2 61 HIS266 0.0000 + 483 CE1 18.4292 0.6270 -13.7790 C.2 61 HIS266 0.0000 + 484 NE2 17.7252 1.4290 -12.9990 N.2 61 HIS266 0.0000 + 485 N 19.0682 -4.6991 -10.0550 N.am 62 ILE267 0.0000 + 486 CA 19.4072 -5.6771 -9.0230 C.3 62 ILE267 0.0000 + 487 C 20.1182 -5.0431 -7.8260 C.2 62 ILE267 0.0000 + 488 O 21.3392 -4.8761 -7.8260 O.2 62 ILE267 0.0000 + 489 CB 20.3022 -6.8121 -9.5900 C.3 62 ILE267 0.0000 + 490 CG1 19.5762 -7.5331 -10.7300 C.3 62 ILE267 0.0000 + 491 CG2 20.6462 -7.8081 -8.4860 C.3 62 ILE267 0.0000 + 492 CD1 20.3712 -8.6691 -11.3480 C.3 62 ILE267 0.0000 + 493 N 19.3332 -4.6901 -6.8120 N.am 63 THR268 0.0000 + 494 CA 19.8472 -4.0851 -5.5860 C.3 63 THR268 0.0000 + 495 C 19.3882 -4.8761 -4.3560 C.2 63 THR268 0.0000 + 496 O 20.1312 -5.0001 -3.3800 O.2 63 THR268 0.0000 + 497 CB 19.3792 -2.6170 -5.4330 C.3 63 THR268 0.0000 + 498 OG1 19.8332 -1.8470 -6.5540 O.3 63 THR268 0.0000 + 499 CG2 19.9422 -2.0080 -4.1530 C.3 63 THR268 0.0000 + 500 N 18.1552 -5.4211 -4.3840 N.am 64 PRO269 0.0000 + 501 CA 17.6692 -6.1891 -3.2340 C.3 64 PRO269 0.0000 + 502 C 18.5272 -7.4211 -2.9570 C.2 64 PRO269 0.0000 + 503 O 18.4422 -8.4241 -3.6700 O.2 64 PRO269 0.0000 + 504 CB 16.2392 -6.5491 -3.6400 C.3 64 PRO269 0.0000 + 505 CG 16.3242 -6.6361 -5.1300 C.3 64 PRO269 0.0000 + 506 CD 17.1462 -5.4141 -5.4590 C.3 64 PRO269 0.0000 + 507 N 19.3542 -7.3331 -1.9190 N.am 65 LEU270 0.0000 + 508 CA 20.2352 -8.4321 -1.5380 C.3 65 LEU270 0.0000 + 509 C 19.4382 -9.7191 -1.3690 C.2 65 LEU270 0.0000 + 510 O 18.3422 -9.7091 -0.8060 O.2 65 LEU270 0.0000 + 511 CB 20.9752 -8.0931 -0.2340 C.3 65 LEU270 0.0000 + 512 CG 20.2412 -8.0261 1.1150 C.3 65 LEU270 0.0000 + 513 CD1 18.9592 -7.2201 0.9720 C.3 65 LEU270 0.0000 + 514 CD2 19.9372 -9.4311 1.6160 C.3 65 LEU270 0.0000 + 515 N 19.9942 -10.8221 -1.8630 N.am 66 GLN271 0.0000 + 516 CA 19.3442 -12.1262 -1.7740 C.3 66 GLN271 0.0000 + 517 C 18.0152 -12.1382 -2.5180 C.2 66 GLN271 0.0000 + 518 O 17.2832 -11.1471 -2.5280 O.2 66 GLN271 0.0000 + 519 CB 19.1242 -12.5062 -0.3150 C.3 66 GLN271 0.0000 + 520 N 17.7032 -13.2692 -3.1380 N.am 67 GLU272 0.0000 + 521 CA 16.4592 -13.4032 -3.8810 C.3 67 GLU272 0.0000 + 522 C 15.9522 -14.8432 -3.8330 C.2 67 GLU272 0.0000 + 523 O 16.6482 -15.7702 -4.2470 O.2 67 GLU272 0.0000 + 524 CB 16.6702 -12.9682 -5.3340 C.3 67 GLU272 0.0000 + 525 CG 17.1932 -11.5482 -5.4940 C.3 67 GLU272 0.0000 + 526 CD 17.3602 -11.1451 -6.9470 C.ar 67 GLU272 0.0000 + 527 OE1 18.1192 -11.8232 -7.6720 O.co2 67 GLU272 0.0000 + 528 OE2 16.7322 -10.1471 -7.3630 O.co2 67 GLU272 0.0000 + 529 N 14.7392 -15.0172 -3.3150 N.am 68 GLN273 0.0000 + 530 CA 14.1122 -16.3332 -3.2000 C.3 68 GLN273 0.0000 + 531 C 15.0972 -17.3912 -2.7040 C.2 68 GLN273 0.0000 + 532 O 15.7282 -17.2232 -1.6570 O.2 68 GLN273 0.0000 + 533 CB 13.5302 -16.7592 -4.5540 C.3 68 GLN273 0.0000 + 534 CG 12.5431 -17.9182 -4.4700 C.3 68 GLN273 0.0000 + 535 CD 12.1111 -18.4252 -5.8330 C.2 68 GLN273 0.0000 + 536 OE1 11.2321 -19.2823 -5.9380 O.2 68 GLN273 0.0000 + 537 NE2 12.7321 -17.9022 -6.8860 N.am 68 GLN273 0.0000 + 538 N 15.2142 -18.4802 -3.4600 N.am 69 SER274 0.0000 + 539 CA 16.1172 -19.5783 -3.1280 C.3 69 SER274 0.0000 + 540 C 15.7252 -20.3423 -1.8620 C.2 69 SER274 0.0000 + 541 O 15.9732 -21.5453 -1.7600 O.2 69 SER274 0.0000 + 542 CB 17.5512 -19.0563 -2.9950 C.3 69 SER274 0.0000 + 543 OG 18.0022 -18.4952 -4.2180 O.3 69 SER274 0.0000 + 544 N 15.1152 -19.6513 -0.9010 N.am 70 LYS275 0.0000 + 545 CA 14.7072 -20.2983 0.3420 C.3 70 LYS275 0.0000 + 546 C 13.4361 -19.7083 0.9470 C.2 70 LYS275 0.0000 + 547 O 13.4561 -18.5992 1.4570 O.2 70 LYS275 0.0000 + 548 CB 15.8212 -20.2013 1.3850 C.3 70 LYS275 0.0000 + 549 CG 17.1962 -20.5973 0.8940 C.3 70 LYS275 0.0000 + 550 CD 18.1612 -20.8173 2.0550 C.3 70 LYS275 0.0000 + 551 CE 18.2812 -19.6033 2.9680 C.3 70 LYS275 0.0000 + 552 NZ 17.0822 -19.4043 3.8320 N.4 70 LYS275 1.0000 + 553 N 12.3461 -20.4643 0.8980 N.am 71 GLU276 0.0000 + 554 CA 11.0571 -20.0553 1.4500 C.3 71 GLU276 0.0000 + 555 C 10.6971 -18.5612 1.4810 C.2 71 GLU276 0.0000 + 556 O 11.5221 -17.6862 1.2400 O.2 71 GLU276 0.0000 + 557 CB 10.9081 -20.6013 2.8730 C.3 71 GLU276 0.0000 + 558 CG 9.4661 -20.8513 3.2460 C.3 71 GLU276 0.0000 + 559 CD 9.2361 -20.8263 4.7320 C.ar 71 GLU276 0.0000 + 560 OE1 9.9841 -21.5093 5.4610 O.co2 71 GLU276 0.0000 + 561 OE2 8.3001 -20.1243 5.1670 O.co2 71 GLU276 0.0000 + 562 N 9.4371 -18.2982 1.8090 N.am 72 VAL277 0.0000 + 563 CA 8.9021 -16.9422 1.8560 C.3 72 VAL277 0.0000 + 564 C 9.2071 -16.1592 3.1360 C.2 72 VAL277 0.0000 + 565 O 9.0491 -14.9432 3.1720 O.2 72 VAL277 0.0000 + 566 CB 7.3701 -16.9772 1.7150 C.3 72 VAL277 0.0000 + 567 CG1 6.7551 -17.5902 2.9650 C.3 72 VAL277 0.0000 + 568 CG2 6.8381 -15.5762 1.4840 C.3 72 VAL277 0.0000 + 569 N 9.6311 -16.8572 4.1810 N.am 73 ALA278 0.0000 + 570 CA 9.9321 -16.1782 5.4310 C.3 73 ALA278 0.0000 + 571 C 11.2941 -15.4972 5.3870 C.2 73 ALA278 0.0000 + 572 O 11.4571 -14.4032 5.9170 O.2 73 ALA278 0.0000 + 573 CB 9.8831 -17.1682 6.5890 C.3 73 ALA278 0.0000 + 574 N 12.2581 -16.1492 4.7420 N.am 74 ILE279 0.0000 + 575 CA 13.6072 -15.6012 4.6400 C.3 74 ILE279 0.0000 + 576 C 13.5972 -14.3162 3.8060 C.2 74 ILE279 0.0000 + 577 O 14.4222 -13.4322 4.0110 O.2 74 ILE279 0.0000 + 578 CB 14.5792 -16.6192 3.9810 C.3 74 ILE279 0.0000 + 579 CG1 16.0152 -16.3712 4.4520 C.3 74 ILE279 0.0000 + 580 CG2 14.5582 -16.4602 2.4780 C.3 74 ILE279 0.0000 + 581 CD1 16.2612 -16.6922 5.9170 C.3 74 ILE279 0.0000 + 582 N 12.6501 -14.2392 2.8770 N.am 75 ARG280 0.0000 + 583 CA 12.5101 -13.0822 2.0010 C.3 75 ARG280 0.0000 + 584 C 12.1171 -11.8602 2.8220 C.2 75 ARG280 0.0000 + 585 O 12.6691 -10.7791 2.6500 O.2 75 ARG280 0.0000 + 586 CB 11.4201 -13.3472 0.9490 C.3 75 ARG280 0.0000 + 587 CG 11.5271 -14.7042 0.2640 C.3 75 ARG280 0.0000 + 588 CD 12.6091 -14.7312 -0.8060 C.3 75 ARG280 0.0000 + 589 NE 12.1471 -14.1682 -2.0740 N.pl3 75 ARG280 1.0000 + 590 CZ 11.1531 -14.6762 -2.8000 C.cat 75 ARG280 0.0000 + 591 NH1 10.5111 -15.7602 -2.3860 N.pl3 75 ARG280 1.0000 + 592 NH2 10.7961 -14.1022 -3.9400 N.pl3 75 ARG280 1.0000 + 593 N 11.1431 -12.0472 3.7100 N.am 76 ILE281 0.0000 + 594 CA 10.7061 -10.9531 4.5700 C.3 76 ILE281 0.0000 + 595 C 11.8061 -10.6541 5.5790 C.2 76 ILE281 0.0000 + 596 O 12.0421 -9.5011 5.9310 O.2 76 ILE281 0.0000 + 597 CB 9.4201 -11.2801 5.3450 C.3 76 ILE281 0.0000 + 598 CG1 8.2291 -11.3961 4.3970 C.3 76 ILE281 0.0000 + 599 CG2 9.1521 -10.1801 6.3710 C.3 76 ILE281 0.0000 + 600 CD1 6.8941 -11.0081 5.0290 C.3 76 ILE281 0.0000 + 601 N 12.4601 -11.7082 6.0480 N.am 77 PHE282 0.0000 + 602 CA 13.5312 -11.5602 7.0250 C.3 77 PHE282 0.0000 + 603 C 14.6832 -10.7161 6.4580 C.2 77 PHE282 0.0000 + 604 O 15.3092 -9.9631 7.1910 O.2 77 PHE282 0.0000 + 605 CB 14.0012 -12.9572 7.4610 C.3 77 PHE282 0.0000 + 606 CG 15.2232 -12.9632 8.3480 C.ar 77 PHE282 0.0000 + 607 CD1 16.4912 -12.7492 7.7930 C.ar 77 PHE282 0.0000 + 608 CD2 15.1272 -13.2552 9.7000 C.ar 77 PHE282 0.0000 + 609 CE1 17.6382 -12.8362 8.5850 C.ar 77 PHE282 0.0000 + 610 CE2 16.2702 -13.3452 10.5030 C.ar 77 PHE282 0.0000 + 611 CZ 17.5302 -13.1372 9.9400 C.ar 77 PHE282 0.0000 + 612 N 14.9482 -10.8251 5.1580 N.am 78 GLN283 0.0000 + 613 CA 16.0262 -10.0331 4.5730 C.3 78 GLN283 0.0000 + 614 C 15.5922 -8.6081 4.2320 C.2 78 GLN283 0.0000 + 615 O 16.4042 -7.6861 4.2490 O.2 78 GLN283 0.0000 + 616 CB 16.6072 -10.7231 3.3260 C.3 78 GLN283 0.0000 + 617 CG 15.6062 -11.4111 2.4250 C.3 78 GLN283 0.0000 + 618 CD 16.2662 -12.0202 1.1890 C.2 78 GLN283 0.0000 + 619 OE1 16.5432 -11.3221 0.2100 O.2 78 GLN283 0.0000 + 620 NE2 16.5322 -13.3202 1.2380 N.am 78 GLN283 0.0000 + 621 N 14.3052 -8.4421 3.9420 N.am 79 GLY284 0.0000 + 622 CA 13.7912 -7.1191 3.6260 C.3 79 GLY284 0.0000 + 623 C 13.8062 -6.2281 4.8640 C.2 79 GLY284 0.0000 + 624 O 14.1862 -5.0641 4.7950 O.2 79 GLY284 0.0000 + 625 N 13.3891 -6.7821 5.9970 N.am 80 CYS285 0.0000 + 626 CA 13.3821 -6.0171 7.2360 C.3 80 CYS285 0.0000 + 627 C 14.8312 -5.7031 7.6430 C.2 80 CYS285 0.0000 + 628 O 15.1532 -4.5661 7.9870 O.2 80 CYS285 0.0000 + 629 CB 12.6791 -6.8011 8.3500 C.3 80 CYS285 0.0000 + 630 SG 10.8731 -6.9411 8.1600 S.3 80 CYS285 0.0000 + 631 N 15.6872 -6.7221 7.5780 N.am 81 GLN286 0.0000 + 632 CA 17.1022 -6.5851 7.9240 C.3 81 GLN286 0.0000 + 633 C 17.7632 -5.4711 7.1110 C.2 81 GLN286 0.0000 + 634 O 18.4932 -4.6451 7.6500 O.2 81 GLN286 0.0000 + 635 CB 17.8372 -7.9151 7.6800 C.3 81 GLN286 0.0000 + 636 CG 19.3502 -7.8791 7.9030 C.3 81 GLN286 0.0000 + 637 CD 19.9042 -9.1791 8.4880 C.2 81 GLN286 0.0000 + 638 OE1 19.9032 -9.3811 9.6960 O.2 81 GLN286 0.0000 + 639 NE2 20.3702 -10.0711 7.6160 N.am 81 GLN286 0.0000 + 640 N 17.4952 -5.4581 5.8080 N.am 82 PHE287 0.0000 + 641 CA 18.0592 -4.4301 4.9470 C.3 82 PHE287 0.0000 + 642 C 17.5652 -3.0270 5.3360 C.2 82 PHE287 0.0000 + 643 O 18.3522 -2.0820 5.4200 O.2 82 PHE287 0.0000 + 644 CB 17.7082 -4.7011 3.4860 C.3 82 PHE287 0.0000 + 645 CG 18.0792 -3.5730 2.5790 C.ar 82 PHE287 0.0000 + 646 CD1 17.3142 -2.4240 2.5120 C.ar 82 PHE287 0.0000 + 647 CD2 19.2762 -3.6330 1.8580 C.ar 82 PHE287 0.0000 + 648 CE1 17.7072 -1.3310 1.7580 C.ar 82 PHE287 0.0000 + 649 CE2 19.6812 -2.5420 1.0960 C.ar 82 PHE287 0.0000 + 650 CZ 18.8992 -1.3900 1.0450 C.ar 82 PHE287 0.0000 + 651 N 16.2592 -2.9060 5.5390 N.am 83 ARG288 0.0000 + 652 CA 15.7002 -1.6230 5.9140 C.3 83 ARG288 0.0000 + 653 C 16.2812 -1.1810 7.2590 C.2 83 ARG288 0.0000 + 654 O 16.6632 -0.0230 7.4400 O.2 83 ARG288 0.0000 + 655 CB 14.1742 -1.7130 6.0220 C.3 83 ARG288 0.0000 + 656 CG 13.5432 -0.4290 6.5600 C.3 83 ARG288 0.0000 + 657 CD 14.1062 0.7990 5.8340 C.3 83 ARG288 0.0000 + 658 NE 14.0062 1.9990 6.6590 N.pl3 83 ARG288 1.0000 + 659 CZ 14.6362 3.1420 6.4100 C.cat 83 ARG288 0.0000 + 660 NH1 15.4252 3.2680 5.3500 N.pl3 83 ARG288 1.0000 + 661 NH2 14.4772 4.1641 7.2460 N.pl3 83 ARG288 1.0000 + 662 N 16.3532 -2.1270 8.1900 N.am 84 SER289 0.0000 + 663 CA 16.8842 -1.8340 9.5140 C.3 84 SER289 0.0000 + 664 C 18.3022 -1.2520 9.4240 C.2 84 SER289 0.0000 + 665 O 18.5802 -0.1930 9.9820 O.2 84 SER289 0.0000 + 666 CB 16.8922 -3.1040 10.3490 C.3 84 SER289 0.0000 + 667 OG 17.3042 -2.8160 11.6670 O.3 84 SER289 0.0000 + 668 N 19.1832 -1.9700 8.7260 N.am 85 VAL290 0.0000 + 669 CA 20.5632 -1.5260 8.5450 C.3 85 VAL290 0.0000 + 670 C 20.6022 -0.0960 7.9600 C.2 85 VAL290 0.0000 + 671 O 21.4072 0.7240 8.3790 O.2 85 VAL290 0.0000 + 672 CB 21.3432 -2.5280 7.6430 C.3 85 VAL290 0.0000 + 673 CG1 22.5242 -1.8500 6.9640 C.3 85 VAL290 0.0000 + 674 CG2 21.8312 -3.6940 8.4780 C.3 85 VAL290 0.0000 + 675 N 19.7272 0.1920 6.9990 N.am 86 GLU291 0.0000 + 676 CA 19.6762 1.5430 6.4140 C.3 86 GLU291 0.0000 + 677 C 19.2352 2.5350 7.5010 C.2 86 GLU291 0.0000 + 678 O 19.8232 3.6080 7.6490 O.2 86 GLU291 0.0000 + 679 CB 18.6912 1.6310 5.2310 C.3 86 GLU291 0.0000 + 680 CG 19.2582 1.2700 3.8470 C.3 86 GLU291 0.0000 + 681 CD 18.4822 1.9060 2.6710 C.ar 86 GLU291 0.0000 + 682 OE1 17.2322 1.9990 2.7430 O.co2 86 GLU291 0.0000 + 683 OE2 19.1242 2.2970 1.6670 O.co2 86 GLU291 0.0000 + 684 N 18.2002 2.1640 8.2520 N.am 87 ALA292 0.0000 + 685 CA 17.6772 3.0270 9.3080 C.3 87 ALA292 0.0000 + 686 C 18.7402 3.4270 10.3320 C.2 87 ALA292 0.0000 + 687 O 18.8402 4.5961 10.7090 O.2 87 ALA292 0.0000 + 688 CB 16.5022 2.3420 10.0110 C.3 87 ALA292 0.0000 + 689 N 19.5382 2.4630 10.7720 N.am 88 VAL293 0.0000 + 690 CA 20.5752 2.7600 11.7460 C.3 88 VAL293 0.0000 + 691 C 21.5082 3.8471 11.2210 C.2 88 VAL293 0.0000 + 692 O 21.9622 4.7051 11.9880 O.2 88 VAL293 0.0000 + 693 CB 21.3992 1.4950 12.0810 C.3 88 VAL293 0.0000 + 694 CG1 22.6583 1.8830 12.8480 C.3 88 VAL293 0.0000 + 695 CG2 20.5552 0.5360 12.9050 C.3 88 VAL293 0.0000 + 696 N 21.7942 3.7960 9.9210 N.am 89 GLN294 0.0000 + 697 CA 22.6793 4.7771 9.3060 C.3 89 GLN294 0.0000 + 698 C 22.0312 6.1631 9.2650 C.2 89 GLN294 0.0000 + 699 O 22.7013 7.1701 9.4680 O.2 89 GLN294 0.0000 + 700 CB 23.0323 4.3451 7.8710 C.3 89 GLN294 0.0000 + 701 CG 23.6473 2.9560 7.7560 C.3 89 GLN294 0.0000 + 702 CD 23.8963 2.5560 6.3100 C.2 89 GLN294 0.0000 + 703 OE1 24.8023 3.0760 5.6540 O.2 89 GLN294 0.0000 + 704 NE2 23.0813 1.6370 5.8030 N.am 89 GLN294 0.0000 + 705 N 20.7242 6.1981 9.0090 N.am 90 GLU295 0.0000 + 706 CA 19.9842 7.4591 8.9450 C.3 90 GLU295 0.0000 + 707 C 19.8392 8.0511 10.3490 C.2 90 GLU295 0.0000 + 708 O 19.9662 9.2541 10.5470 O.2 90 GLU295 0.0000 + 709 CB 18.6062 7.2341 8.3370 C.3 90 GLU295 0.0000 + 710 CG 18.6252 6.7321 6.8910 C.3 90 GLU295 0.0000 + 711 CD 17.2682 6.1551 6.4560 C.ar 90 GLU295 0.0000 + 712 OE1 16.3352 6.1171 7.2740 O.co2 90 GLU295 0.0000 + 713 OE2 17.1452 5.7281 5.2760 O.co2 90 GLU295 0.0000 + 714 N 19.5772 7.1751 11.3160 N.am 91 ILE296 0.0000 + 715 CA 19.4202 7.5941 12.7050 C.3 91 ILE296 0.0000 + 716 C 20.7632 8.1161 13.2170 C.2 91 ILE296 0.0000 + 717 O 20.8282 9.1411 13.8930 O.2 91 ILE296 0.0000 + 718 CB 18.9332 6.4231 13.5940 C.3 91 ILE296 0.0000 + 719 CG1 17.5382 5.9581 13.1620 C.3 91 ILE296 0.0000 + 720 CG2 18.9202 6.8381 15.0550 C.3 91 ILE296 0.0000 + 721 CD1 17.1292 4.6251 13.7650 C.3 91 ILE296 0.0000 + 722 N 21.8332 7.3891 12.9020 N.am 92 THR297 0.0000 + 723 CA 23.1663 7.8081 13.3270 C.3 92 THR297 0.0000 + 724 C 23.4603 9.2261 12.8370 C.2 92 THR297 0.0000 + 725 O 23.9853 10.0521 13.5910 O.2 92 THR297 0.0000 + 726 CB 24.2553 6.8711 12.8160 C.3 92 THR297 0.0000 + 727 OG1 24.0823 5.5671 13.3660 O.3 92 THR297 0.0000 + 728 CG2 25.6303 7.4051 13.2040 C.3 92 THR297 0.0000 + 729 N 23.1313 9.5041 11.5790 N.am 93 GLU298 0.0000 + 730 CA 23.4063 10.8341 11.0450 C.3 93 GLU298 0.0000 + 731 C 22.5543 11.8772 11.7560 C.2 93 GLU298 0.0000 + 732 O 23.0403 12.9322 12.1210 O.2 93 GLU298 0.0000 + 733 CB 23.1503 10.8981 9.5330 C.3 93 GLU298 0.0000 + 734 CG 24.1283 10.0981 8.6560 C.3 93 GLU298 0.0000 + 735 CD 25.6003 10.2181 9.0750 C.ar 93 GLU298 0.0000 + 736 OE1 26.1243 11.3491 9.1970 O.co2 93 GLU298 0.0000 + 737 OE2 26.2443 9.1571 9.2760 O.co2 93 GLU298 0.0000 + 738 N 21.2782 11.5742 11.9490 N.am 94 TYR299 0.0000 + 739 CA 20.3952 12.5042 12.6320 C.3 94 TYR299 0.0000 + 740 C 20.9012 12.7992 14.0700 C.2 94 TYR299 0.0000 + 741 O 20.8462 13.9382 14.5230 O.2 94 TYR299 0.0000 + 742 CB 18.9862 11.9252 12.6680 C.3 94 TYR299 0.0000 + 743 CG 18.0312 12.7472 13.4930 C.ar 94 TYR299 0.0000 + 744 CD1 17.6222 14.0162 13.0890 C.ar 94 TYR299 0.0000 + 745 CD2 17.5402 12.2412 14.7030 C.ar 94 TYR299 0.0000 + 746 CE1 16.7462 14.7742 13.8610 C.ar 94 TYR299 0.0000 + 747 CE2 16.6612 12.9842 15.4850 C.ar 94 TYR299 0.0000 + 748 CZ 16.2722 14.2492 15.0590 C.ar 94 TYR299 0.0000 + 749 OH 15.4292 15.0052 15.8270 O.3 94 TYR299 0.0000 + 750 N 21.4052 11.7752 14.7580 N.am 95 ALA300 0.0000 + 751 CA 21.9112 11.9552 16.1180 C.3 95 ALA300 0.0000 + 752 C 23.0543 12.9872 16.1750 C.2 95 ALA300 0.0000 + 753 O 23.1503 13.7862 17.1100 O.2 95 ALA300 0.0000 + 754 CB 22.4162 10.6191 16.6590 C.3 95 ALA300 0.0000 + 755 N 23.9093 12.9582 15.1620 N.am 96 LYS301 0.0000 + 756 CA 25.0343 13.8762 15.1120 C.3 96 LYS301 0.0000 + 757 C 24.5723 15.3242 14.9550 C.2 96 LYS301 0.0000 + 758 O 25.3163 16.2472 15.2570 O.2 96 LYS301 0.0000 + 759 CB 25.9713 13.4652 13.9720 C.3 96 LYS301 0.0000 + 760 CG 26.6363 12.1102 14.2200 C.3 96 LYS301 0.0000 + 761 CD 27.0423 11.4101 12.9220 C.3 96 LYS301 0.0000 + 762 CE 28.1923 12.0982 12.2150 C.3 96 LYS301 0.0000 + 763 NZ 28.4803 11.4342 10.9050 N.4 96 LYS301 1.0000 + 764 N 23.3273 15.5052 14.5210 N.am 97 SER302 0.0000 + 765 CA 22.7613 16.8442 14.3420 C.3 97 SER302 0.0000 + 766 C 22.1412 17.4052 15.6330 C.2 97 SER302 0.0000 + 767 O 21.6942 18.5492 15.6640 O.2 97 SER302 0.0000 + 768 CB 21.6602 16.8072 13.2950 C.3 97 SER302 0.0000 + 769 OG 20.4382 16.4602 13.9230 O.3 97 SER302 0.0000 + 770 N 22.0922 16.5932 16.6860 N.am 98 ILE303 0.0000 + 771 CA 21.5202 17.0492 17.9450 C.3 98 ILE303 0.0000 + 772 C 22.5853 17.8562 18.6690 C.2 98 ILE303 0.0000 + 773 O 23.6533 17.3422 18.9670 O.2 98 ILE303 0.0000 + 774 CB 21.0862 15.8612 18.8220 C.3 98 ILE303 0.0000 + 775 CG1 20.0932 14.9842 18.0430 C.3 98 ILE303 0.0000 + 776 CG2 20.4752 16.3722 20.1370 C.3 98 ILE303 0.0000 + 777 CD1 19.6812 13.7122 18.7740 C.3 98 ILE303 0.0000 + 778 N 22.3062 19.1453 18.9750 N.am 99 PRO304 0.0000 + 779 CA 23.3363 19.9373 19.6660 C.3 99 PRO304 0.0000 + 780 C 23.8913 19.2973 20.9510 C.2 99 PRO304 0.0000 + 781 O 23.1403 18.9172 21.8640 O.2 99 PRO304 0.0000 + 782 CB 22.6673 21.2793 19.9470 C.3 99 PRO304 0.0000 + 783 CG 21.4442 21.3143 19.0910 C.3 99 PRO304 0.0000 + 784 CD 21.0362 19.8773 18.8560 C.3 99 PRO304 0.0000 + 785 N 25.2193 19.2113 21.0030 N.am 100 GLY305 0.0000 + 786 CA 25.8953 18.6462 22.1480 C.3 100 GLY305 0.0000 + 787 C 26.2673 17.1862 21.9530 C.2 100 GLY305 0.0000 + 788 O 27.1883 16.6772 22.5910 O.2 100 GLY305 0.0000 + 789 N 25.5763 16.5022 21.0520 N.am 101 PHE306 0.0000 + 790 CA 25.8413 15.0852 20.8550 C.3 101 PHE306 0.0000 + 791 C 27.2603 14.6802 20.4390 C.2 101 PHE306 0.0000 + 792 O 27.8683 13.8132 21.0750 O.2 101 PHE306 0.0000 + 793 CB 24.8463 14.5182 19.8560 C.3 101 PHE306 0.0000 + 794 CG 24.9273 13.0272 19.7320 C.ar 101 PHE306 0.0000 + 795 CD1 24.2733 12.2082 20.6380 C.ar 101 PHE306 0.0000 + 796 CD2 25.6893 12.4462 18.7200 C.ar 101 PHE306 0.0000 + 797 CE1 24.3713 10.8081 20.5430 C.ar 101 PHE306 0.0000 + 798 CE2 25.7963 11.0521 18.6100 C.ar 101 PHE306 0.0000 + 799 CZ 25.1293 10.2311 19.5280 C.ar 101 PHE306 0.0000 + 800 N 27.7773 15.2842 19.3690 N.am 102 VAL307 0.0000 + 801 CA 29.1363 14.9482 18.9180 C.3 102 VAL307 0.0000 + 802 C 30.1963 15.4372 19.9160 C.2 102 VAL307 0.0000 + 803 O 31.3603 15.0522 19.8330 O.2 102 VAL307 0.0000 + 804 CB 29.4153 15.5222 17.4970 C.3 102 VAL307 0.0000 + 805 CG1 28.4783 14.8732 16.4850 C.3 102 VAL307 0.0000 + 806 CG2 29.2473 17.0452 17.4800 C.3 102 VAL307 0.0000 + 807 N 29.7713 16.2662 20.8670 N.am 103 ASN308 0.0000 + 808 CA 30.6753 16.7782 21.9020 C.3 103 ASN308 0.0000 + 809 C 30.7713 15.7812 23.0670 C.2 103 ASN308 0.0000 + 810 O 31.5544 15.9852 23.9930 O.2 103 ASN308 0.0000 + 811 CB 30.1583 18.1092 22.4740 C.3 103 ASN308 0.0000 + 812 CG 30.2963 19.2793 21.5140 C.2 103 ASN308 0.0000 + 813 OD1 29.5093 20.2223 21.5760 O.2 103 ASN308 0.0000 + 814 ND2 31.2983 19.2373 20.6400 N.am 103 ASN308 0.0000 + 815 N 29.9593 14.7242 23.0380 N.am 104 LEU309 0.0000 + 816 CA 29.9903 13.7392 24.1310 C.3 104 LEU309 0.0000 + 817 C 31.1183 12.7122 23.9240 C.2 104 LEU309 0.0000 + 818 O 31.5904 12.5092 22.8060 O.2 104 LEU309 0.0000 + 819 CB 28.6313 13.0152 24.2320 C.3 104 LEU309 0.0000 + 820 CG 27.3053 13.7672 24.4400 C.3 104 LEU309 0.0000 + 821 CD1 26.1493 12.8362 24.0620 C.3 104 LEU309 0.0000 + 822 CD2 27.1443 14.2492 25.8830 C.3 104 LEU309 0.0000 + 823 N 31.5584 12.0872 25.0120 N.am 105 ASP310 0.0000 + 824 CA 32.6084 11.0651 24.9320 C.3 105 ASP310 0.0000 + 825 C 32.1884 10.0891 23.8110 C.2 105 ASP310 0.0000 + 826 O 31.0573 9.6041 23.7970 O.2 105 ASP310 0.0000 + 827 CB 32.7284 10.3531 26.2860 C.3 105 ASP310 0.0000 + 828 CG 33.8984 9.3731 26.3570 C.ar 105 ASP310 0.0000 + 829 OD1 33.8944 8.3581 25.6290 O.co2 105 ASP310 0.0000 + 830 OD2 34.8294 9.6171 27.1580 O.co2 105 ASP310 0.0000 + 831 N 33.0934 9.8281 22.8680 N.am 106 LEU311 0.0000 + 832 CA 32.7864 8.9351 21.7560 C.3 106 LEU311 0.0000 + 833 C 32.0894 7.6511 22.2390 C.2 106 LEU311 0.0000 + 834 O 31.0453 7.2721 21.7130 O.2 106 LEU311 0.0000 + 835 CB 34.0634 8.6021 20.9650 C.3 106 LEU311 0.0000 + 836 CG 33.8324 8.0301 19.5610 C.3 106 LEU311 0.0000 + 837 CD1 32.6614 8.7741 18.8940 C.3 106 LEU311 0.0000 + 838 CD2 35.1044 8.1541 18.7000 C.3 106 LEU311 0.0000 + 839 N 32.6644 7.0031 23.2430 N.am 107 ASN312 0.0000 + 840 CA 32.0794 5.7851 23.8100 C.3 107 ASN312 0.0000 + 841 C 30.5923 5.9611 24.1930 C.2 107 ASN312 0.0000 + 842 O 29.7683 5.0791 23.9390 O.2 107 ASN312 0.0000 + 843 CB 32.8804 5.3601 25.0480 C.3 107 ASN312 0.0000 + 844 CG 34.2974 4.9371 24.7030 C.2 107 ASN312 0.0000 + 845 OD1 34.5134 3.8911 24.0720 O.2 107 ASN312 0.0000 + 846 ND2 35.2744 5.7501 25.1050 N.am 107 ASN312 0.0000 + 847 N 30.2473 7.0881 24.8130 N.am 108 ASP313 0.0000 + 848 CA 28.8423 7.3031 25.1690 C.3 108 ASP313 0.0000 + 849 C 27.9953 7.5001 23.9040 C.2 108 ASP313 0.0000 + 850 O 26.8493 7.0761 23.8520 O.2 108 ASP313 0.0000 + 851 CB 28.7013 8.4831 26.1300 C.3 108 ASP313 0.0000 + 852 CG 29.1283 8.1221 27.5410 C.ar 108 ASP313 0.0000 + 853 OD1 29.4563 6.9271 27.7630 O.co2 108 ASP313 0.0000 + 854 OD2 29.1313 9.0141 28.4210 O.co2 108 ASP313 0.0000 + 855 N 28.5783 8.1211 22.8790 N.am 109 GLN314 0.0000 + 856 CA 27.8513 8.3141 21.6170 C.3 109 GLN314 0.0000 + 857 C 27.4503 6.9431 21.0540 C.2 109 GLN314 0.0000 + 858 O 26.3363 6.7481 20.5850 O.2 109 GLN314 0.0000 + 859 CB 28.7313 9.0021 20.5750 C.3 109 GLN314 0.0000 + 860 CG 28.7543 10.5161 20.6070 C.3 109 GLN314 0.0000 + 861 CD 29.5683 11.0701 19.4460 C.2 109 GLN314 0.0000 + 862 OE1 29.2543 10.9081 18.2900 O.2 109 GLN314 0.0000 + 863 NE2 30.6713 11.7532 19.8010 N.am 109 GLN314 0.0000 + 864 N 28.4033 6.0151 21.0770 N.am 110 VAL315 0.0000 + 865 CA 28.1753 4.6731 20.5690 C.3 110 VAL315 0.0000 + 866 C 27.1183 3.9351 21.4030 C.2 110 VAL315 0.0000 + 867 O 26.2583 3.2540 20.8680 O.2 110 VAL315 0.0000 + 868 CB 29.5113 3.8891 20.5340 C.3 110 VAL315 0.0000 + 869 CG1 29.2603 2.3910 20.4130 C.3 110 VAL315 0.0000 + 870 CG2 30.3493 4.3741 19.3280 C.3 110 VAL315 0.0000 + 871 N 27.1873 4.1071 22.7150 N.am 111 THR316 0.0000 + 872 CA 26.2423 3.4760 23.6190 C.3 111 THR316 0.0000 + 873 C 24.8273 4.0241 23.4400 C.2 111 THR316 0.0000 + 874 O 23.8483 3.2580 23.4390 O.2 111 THR316 0.0000 + 875 CB 26.6883 3.6710 25.0770 C.3 111 THR316 0.0000 + 876 OG1 27.8763 2.8980 25.3150 O.3 111 THR316 0.0000 + 877 CG2 25.5753 3.2630 26.0450 C.3 111 THR316 0.0000 + 878 N 24.7083 5.3441 23.2850 N.am 112 LEU317 0.0000 + 879 CA 23.3883 5.9321 23.1030 C.3 112 LEU317 0.0000 + 880 C 22.7853 5.4081 21.7970 C.2 112 LEU317 0.0000 + 881 O 21.5892 5.1221 21.7290 O.2 112 LEU317 0.0000 + 882 CB 23.4663 7.4621 23.1020 C.3 112 LEU317 0.0000 + 883 CG 23.8503 8.1101 24.4400 C.3 112 LEU317 0.0000 + 884 CD1 23.8163 9.6391 24.3030 C.3 112 LEU317 0.0000 + 885 CD2 22.8783 7.6521 25.5520 C.3 112 LEU317 0.0000 + 886 N 23.6133 5.2671 20.7650 N.am 113 LEU318 0.0000 + 887 CA 23.1113 4.7551 19.4900 C.3 113 LEU318 0.0000 + 888 C 22.7813 3.2740 19.6070 C.2 113 LEU318 0.0000 + 889 O 21.7742 2.8020 19.0700 O.2 113 LEU318 0.0000 + 890 CB 24.1523 4.9321 18.3820 C.3 113 LEU318 0.0000 + 891 CG 24.0923 6.1231 17.4230 C.3 113 LEU318 0.0000 + 892 CD1 23.0983 7.1721 17.8990 C.3 113 LEU318 0.0000 + 893 CD2 25.5043 6.6991 17.2750 C.3 113 LEU318 0.0000 + 894 N 23.6383 2.5460 20.3110 N.am 114 LYS319 0.0000 + 895 CA 23.4433 1.1070 20.4700 C.3 114 LYS319 0.0000 + 896 C 22.0582 0.7880 21.0240 C.2 114 LYS319 0.0000 + 897 O 21.3122 -0.0200 20.4670 O.2 114 LYS319 0.0000 + 898 CB 24.5173 0.5310 21.4060 C.3 114 LYS319 0.0000 + 899 CG 24.4253 -0.9790 21.6400 C.3 114 LYS319 0.0000 + 900 CD 25.4493 -1.4360 22.6800 C.3 114 LYS319 0.0000 + 901 CE 25.3463 -2.9280 22.9590 C.3 114 LYS319 0.0000 + 902 NZ 25.8123 -3.7630 21.8170 N.4 114 LYS319 1.0000 + 903 N 21.7382 1.4530 22.1260 N.am 115 TYR320 0.0000 + 904 CA 20.4672 1.2640 22.8130 C.3 115 TYR320 0.0000 + 905 C 19.2902 2.0630 22.2820 C.2 115 TYR320 0.0000 + 906 O 18.1402 1.6790 22.5060 O.2 115 TYR320 0.0000 + 907 CB 20.6432 1.5940 24.2950 C.3 115 TYR320 0.0000 + 908 CG 21.4622 0.5900 25.0310 C.ar 115 TYR320 0.0000 + 909 CD1 22.8403 0.7080 25.1420 C.ar 115 TYR320 0.0000 + 910 CD2 20.8422 -0.5290 25.5920 C.ar 115 TYR320 0.0000 + 911 CE1 23.6033 -0.2770 25.7970 C.ar 115 TYR320 0.0000 + 912 CE2 21.5832 -1.5130 26.2400 C.ar 115 TYR320 0.0000 + 913 CZ 22.9523 -1.3920 26.3390 C.ar 115 TYR320 0.0000 + 914 OH 23.6543 -2.4120 26.9360 O.3 115 TYR320 0.0000 + 915 N 19.5582 3.1690 21.5910 N.am 116 GLY321 0.0000 + 916 CA 18.4592 3.9831 21.0870 C.3 116 GLY321 0.0000 + 917 C 17.8982 3.6510 19.7130 C.2 116 GLY321 0.0000 + 918 O 16.7262 3.9031 19.4280 O.2 116 GLY321 0.0000 + 919 N 18.7322 3.0700 18.8730 N.am 117 VAL322 0.0000 + 920 CA 18.3582 2.7490 17.5080 C.3 117 VAL322 0.0000 + 921 C 17.0722 1.9420 17.2660 C.2 117 VAL322 0.0000 + 922 O 16.2272 2.3640 16.4850 O.2 117 VAL322 0.0000 + 923 CB 19.5652 2.0720 16.8090 C.3 117 VAL322 0.0000 + 924 CG1 19.1082 1.2330 15.6600 C.3 117 VAL322 0.0000 + 925 CG2 20.5052 3.1510 16.3110 C.3 117 VAL322 0.0000 + 926 N 16.9132 0.8000 17.9290 N.am 118 HIS323 0.0000 + 927 CA 15.7042 0.0260 17.7000 C.3 118 HIS323 0.0000 + 928 C 14.4602 0.7130 18.2380 C.2 118 HIS323 0.0000 + 929 O 13.3971 0.6480 17.6230 O.2 118 HIS323 0.0000 + 930 CB 15.8462 -1.3960 18.2590 C.3 118 HIS323 0.0000 + 931 CG 16.7232 -2.2730 17.4160 C.2 118 HIS323 0.0000 + 932 ND1 18.0892 -2.3600 17.5940 N.pl3 118 HIS323 0.0000 + 933 CD2 16.4372 -3.0330 16.3320 C.2 118 HIS323 0.0000 + 934 CE1 18.6052 -3.1340 16.6550 C.2 118 HIS323 0.0000 + 935 NE2 17.6242 -3.5550 15.8760 N.2 118 HIS323 0.0000 + 936 N 14.6072 1.3850 19.3750 N.am 119 GLU324 0.0000 + 937 CA 13.4841 2.1170 19.9480 C.3 119 GLU324 0.0000 + 938 C 13.0011 3.1420 18.9070 C.2 119 GLU324 0.0000 + 939 O 11.8061 3.3480 18.7240 O.2 119 GLU324 0.0000 + 940 CB 13.9092 2.8110 21.2390 C.3 119 GLU324 0.0000 + 941 CG 14.1382 1.8710 22.4150 C.3 119 GLU324 0.0000 + 942 CD 14.5852 2.6020 23.6730 C.ar 119 GLU324 0.0000 + 943 OE1 14.5432 3.8591 23.6740 O.co2 119 GLU324 0.0000 + 944 OE2 14.9622 1.9310 24.6520 O.co2 119 GLU324 0.0000 + 945 N 13.9552 3.7760 18.2280 N.am 120 ILE325 0.0000 + 946 CA 13.6292 4.7681 17.1850 C.3 120 ILE325 0.0000 + 947 C 13.0641 4.1111 15.9150 C.2 120 ILE325 0.0000 + 948 O 12.1391 4.6331 15.2880 O.2 120 ILE325 0.0000 + 949 CB 14.8632 5.6391 16.8380 C.3 120 ILE325 0.0000 + 950 CG1 15.1902 6.5711 18.0060 C.3 120 ILE325 0.0000 + 951 CG2 14.5912 6.4581 15.5540 C.3 120 ILE325 0.0000 + 952 CD1 16.5082 7.2721 17.8980 C.3 120 ILE325 0.0000 + 953 N 13.6192 2.9700 15.5310 N.am 121 ILE326 0.0000 + 954 CA 13.1231 2.2900 14.3370 C.3 121 ILE326 0.0000 + 955 C 11.6401 1.9250 14.5100 C.2 121 ILE326 0.0000 + 956 O 10.8461 2.0760 13.5820 O.2 121 ILE326 0.0000 + 957 CB 13.9342 0.9960 14.0470 C.3 121 ILE326 0.0000 + 958 CG1 15.2772 1.3620 13.4080 C.3 121 ILE326 0.0000 + 959 CG2 13.1281 0.0490 13.1430 C.3 121 ILE326 0.0000 + 960 CD1 16.3282 0.2300 13.4520 C.3 121 ILE326 0.0000 + 961 N 11.2731 1.4590 15.7010 N.am 122 TYR327 0.0000 + 962 CA 9.8861 1.0730 15.9490 C.3 122 TYR327 0.0000 + 963 C 8.9551 2.2710 16.1040 C.2 122 TYR327 0.0000 + 964 O 7.7751 2.1890 15.7860 O.2 122 TYR327 0.0000 + 965 CB 9.7901 0.1660 17.1870 C.3 122 TYR327 0.0000 + 966 CG 10.6031 -1.1060 17.0230 C.ar 122 TYR327 0.0000 + 967 CD1 10.7091 -1.7210 15.7770 C.ar 122 TYR327 0.0000 + 968 CD2 11.3131 -1.6530 18.0850 C.ar 122 TYR327 0.0000 + 969 CE1 11.5071 -2.8330 15.5940 C.ar 122 TYR327 0.0000 + 970 CE2 12.1171 -2.7750 17.9110 C.ar 122 TYR327 0.0000 + 971 CZ 12.2081 -3.3520 16.6630 C.ar 122 TYR327 0.0000 + 972 OH 13.0151 -4.4381 16.4780 O.3 122 TYR327 0.0000 + 973 N 9.5001 3.3810 16.5910 N.am 123 THR328 0.0000 + 974 CA 8.7091 4.5981 16.7370 C.3 123 THR328 0.0000 + 975 C 8.3611 5.0611 15.3140 C.2 123 THR328 0.0000 + 976 O 7.2091 5.3881 15.0100 O.2 123 THR328 0.0000 + 977 CB 9.4901 5.7001 17.4940 C.3 123 THR328 0.0000 + 978 OG1 9.6101 5.3721 18.8790 O.3 123 THR328 0.0000 + 979 CG2 8.8011 7.0521 17.3570 C.3 123 THR328 0.0000 + 980 N 9.3671 5.0661 14.4480 N.am 124 MET329 0.0000 + 981 CA 9.1691 5.5061 13.0740 C.3 124 MET329 0.0000 + 982 C 8.4171 4.4911 12.1980 C.2 124 MET329 0.0000 + 983 O 7.6851 4.8691 11.2830 O.2 124 MET329 0.0000 + 984 CB 10.5301 5.8661 12.4620 C.3 124 MET329 0.0000 + 985 CG 11.1711 7.0791 13.1640 C.3 124 MET329 0.0000 + 986 SD 12.7001 7.6831 12.4100 S.3 124 MET329 0.0000 + 987 CE 12.0251 8.6661 11.0060 C.3 124 MET329 0.0000 + 988 N 8.5931 3.2050 12.4990 N.am 125 LEU330 0.0000 + 989 CA 7.9111 2.1470 11.7620 C.3 125 LEU330 0.0000 + 990 C 6.3921 2.3810 11.8850 C.2 125 LEU330 0.0000 + 991 O 5.6201 2.0820 10.9680 O.2 125 LEU330 0.0000 + 992 CB 8.2971 0.7870 12.3470 C.3 125 LEU330 0.0000 + 993 CG 7.7131 -0.4850 11.7240 C.3 125 LEU330 0.0000 + 994 CD1 8.3201 -0.6940 10.3380 C.3 125 LEU330 0.0000 + 995 CD2 7.9971 -1.6980 12.6130 C.3 125 LEU330 0.0000 + 996 N 5.9831 2.9250 13.0280 N.am 126 ALA331 0.0000 + 997 CA 4.5761 3.2180 13.2810 C.3 126 ALA331 0.0000 + 998 C 4.0250 4.2411 12.2750 C.2 126 ALA331 0.0000 + 999 O 2.8630 4.1631 11.8750 O.2 126 ALA331 0.0000 + 1000 CB 4.4020 3.7480 14.7040 C.3 126 ALA331 0.0000 + 1001 N 4.8671 5.1971 11.8800 N.am 127 SER332 0.0000 + 1002 CA 4.4400 6.2131 10.9170 C.3 127 SER332 0.0000 + 1003 C 4.0140 5.5861 9.5940 C.2 127 SER332 0.0000 + 1004 O 3.1660 6.1241 8.8950 O.2 127 SER332 0.0000 + 1005 CB 5.5671 7.2081 10.6450 C.3 127 SER332 0.0000 + 1006 OG 5.8531 7.9921 11.7870 O.3 127 SER332 0.0000 + 1007 N 4.5971 4.4391 9.2670 N.am 128 LEU333 0.0000 + 1008 CA 4.2960 3.7760 8.0020 C.3 128 LEU333 0.0000 + 1009 C 3.2040 2.7250 8.1060 C.2 128 LEU333 0.0000 + 1010 O 2.8990 2.0510 7.1220 O.2 128 LEU333 0.0000 + 1011 CB 5.5751 3.1370 7.4430 C.3 128 LEU333 0.0000 + 1012 CG 6.8201 4.0281 7.3740 C.3 128 LEU333 0.0000 + 1013 CD1 7.9401 3.2500 6.7230 C.3 128 LEU333 0.0000 + 1014 CD2 6.5441 5.3161 6.5980 C.3 128 LEU333 0.0000 + 1015 N 2.6050 2.5970 9.2880 N.am 129 MET334 0.0000 + 1016 CA 1.5560 1.5990 9.4750 C.3 129 MET334 0.0000 + 1017 C 0.1820 2.1470 9.8150 C.2 129 MET334 0.0000 + 1018 O 0.0350 3.2420 10.3440 O.2 129 MET334 0.0000 + 1019 CB 1.8930 0.6480 10.6240 C.3 129 MET334 0.0000 + 1020 CG 3.2690 0.0320 10.6570 C.3 129 MET334 0.0000 + 1021 SD 3.4540 -0.7870 12.2750 S.3 129 MET334 0.0000 + 1022 CE 4.3470 -2.1880 11.8270 C.3 129 MET334 0.0000 + 1023 N -0.8240 1.3380 9.5050 N.am 130 ASN335 0.0000 + 1024 CA -2.1960 1.6430 9.8850 C.3 130 ASN335 0.0000 + 1025 C -2.7260 0.2890 10.3580 C.2 130 ASN335 0.0000 + 1026 O -1.9500 -0.6610 10.4750 O.2 130 ASN335 0.0000 + 1027 CB -3.0290 2.3030 8.7550 C.3 130 ASN335 0.0000 + 1028 CG -3.2790 1.4010 7.5480 C.2 130 ASN335 0.0000 + 1029 OD1 -3.6340 1.9030 6.4730 O.2 130 ASN335 0.0000 + 1030 ND2 -3.1280 0.0920 7.7110 N.am 130 ASN335 0.0000 + 1031 N -4.0150 0.1970 10.6420 N.am 131 LYS336 0.0000 + 1032 CA -4.5681 -1.0620 11.1390 C.3 131 LYS336 0.0000 + 1033 C -4.4170 -2.2720 10.2070 C.2 131 LYS336 0.0000 + 1034 O -4.2630 -3.3960 10.6760 O.2 131 LYS336 0.0000 + 1035 CB -6.0521 -0.8760 11.5110 C.3 131 LYS336 0.0000 + 1036 CG -6.3391 -0.6790 13.0180 C.3 131 LYS336 0.0000 + 1037 CD -6.9691 0.6870 13.3080 C.3 131 LYS336 0.0000 + 1038 CE -7.4891 0.8140 14.7300 C.3 131 LYS336 0.0000 + 1039 NZ -7.7811 2.2440 15.0220 N.4 131 LYS336 1.0000 + 1040 N -4.4250 -2.0420 8.8990 N.am 132 ASP337 0.0000 + 1041 CA -4.3470 -3.1520 7.9510 C.3 132 ASP337 0.0000 + 1042 C -2.9930 -3.5170 7.3240 C.2 132 ASP337 0.0000 + 1043 O -2.8910 -4.5301 6.6340 O.2 132 ASP337 0.0000 + 1044 CB -5.3671 -2.9130 6.8360 C.3 132 ASP337 0.0000 + 1045 CG -6.7631 -2.6830 7.3660 C.ar 132 ASP337 0.0000 + 1046 OD1 -7.1811 -3.4330 8.2810 O.co2 132 ASP337 0.0000 + 1047 OD2 -7.4381 -1.7550 6.8770 O.co2 132 ASP337 0.0000 + 1048 N -1.9670 -2.7050 7.5660 N.am 133 GLY338 0.0000 + 1049 CA -0.6700 -3.0260 6.9930 C.3 133 GLY338 0.0000 + 1050 C 0.4050 -1.9780 7.2030 C.2 133 GLY338 0.0000 + 1051 O 0.2390 -1.0290 7.9640 O.2 133 GLY338 0.0000 + 1052 N 1.5050 -2.1410 6.4860 N.am 134 VAL339 0.0000 + 1053 CA 2.6430 -1.2610 6.6240 C.3 134 VAL339 0.0000 + 1054 C 3.2860 -0.9920 5.2530 C.2 134 VAL339 0.0000 + 1055 O 3.2920 -1.8590 4.3780 O.2 134 VAL339 0.0000 + 1056 CB 3.6630 -1.9060 7.6040 C.3 134 VAL339 0.0000 + 1057 CG1 3.9370 -3.3430 7.1690 C.3 134 VAL339 0.0000 + 1058 CG2 4.9581 -1.1130 7.6960 C.3 134 VAL339 0.0000 + 1059 N 3.8100 0.2190 5.0780 N.am 135 LEU340 0.0000 + 1060 CA 4.4720 0.6000 3.8400 C.3 135 LEU340 0.0000 + 1061 C 5.8951 0.0470 3.8480 C.2 135 LEU340 0.0000 + 1062 O 6.5301 -0.0160 4.8970 O.2 135 LEU340 0.0000 + 1063 CB 4.5401 2.1300 3.7150 C.3 135 LEU340 0.0000 + 1064 CG 3.2220 2.8940 3.5640 C.3 135 LEU340 0.0000 + 1065 CD1 3.4820 4.3951 3.6750 C.3 135 LEU340 0.0000 + 1066 CD2 2.5850 2.5550 2.2190 C.3 135 LEU340 0.0000 + 1067 N 6.3791 -0.3510 2.6760 N.am 136 ILE341 0.0000 + 1068 CA 7.7261 -0.8850 2.5560 C.3 136 ILE341 0.0000 + 1069 C 8.3871 -0.3220 1.2990 C.2 136 ILE341 0.0000 + 1070 O 7.7141 0.2340 0.4270 O.2 136 ILE341 0.0000 + 1071 CB 7.7271 -2.4230 2.4160 C.3 136 ILE341 0.0000 + 1072 CG1 7.1841 -2.8160 1.0350 C.3 136 ILE341 0.0000 + 1073 CG2 6.8791 -3.0420 3.5290 C.3 136 ILE341 0.0000 + 1074 CD1 7.3291 -4.2901 0.6980 C.3 136 ILE341 0.0000 + 1075 N 9.7041 -0.4760 1.2190 N.am 137 SER342 0.0000 + 1076 CA 10.4571 -0.0180 0.0670 C.3 137 SER342 0.0000 + 1077 C 10.1411 1.4340 -0.3020 C.2 137 SER342 0.0000 + 1078 O 9.5891 1.7090 -1.3680 O.2 137 SER342 0.0000 + 1079 CB 10.1581 -0.9290 -1.1210 C.3 137 SER342 0.0000 + 1080 OG 10.2521 -2.2940 -0.7370 O.3 137 SER342 0.0000 + 1081 N 10.4921 2.3540 0.5910 N.am 138 GLU343 0.0000 + 1082 CA 10.2501 3.7730 0.3510 C.3 138 GLU343 0.0000 + 1083 C 8.7811 4.0561 0.0490 C.2 138 GLU343 0.0000 + 1084 O 8.4681 5.0761 -0.5510 O.2 138 GLU343 0.0000 + 1085 CB 11.0611 4.2651 -0.8450 C.3 138 GLU343 0.0000 + 1086 CG 12.5641 4.2641 -0.6900 C.3 138 GLU343 0.0000 + 1087 CD 13.2501 4.3711 -2.0440 C.ar 138 GLU343 0.0000 + 1088 OE1 12.8311 5.2341 -2.8470 O.co2 138 GLU343 0.0000 + 1089 OE2 14.1982 3.5930 -2.3020 O.co2 138 GLU343 0.0000 + 1090 N 7.8931 3.1450 0.4340 N.am 139 GLY344 0.0000 + 1091 CA 6.4831 3.3700 0.1760 C.3 139 GLY344 0.0000 + 1092 C 5.9771 2.8530 -1.1630 C.2 139 GLY344 0.0000 + 1093 O 4.8401 3.1220 -1.5410 O.2 139 GLY344 0.0000 + 1094 N 6.8121 2.1100 -1.8820 N.am 140 GLN345 0.0000 + 1095 CA 6.4011 1.5660 -3.1730 C.3 140 GLN345 0.0000 + 1096 C 5.5021 0.3530 -2.9620 C.2 140 GLN345 0.0000 + 1097 O 4.7331 -0.0330 -3.8440 O.2 140 GLN345 0.0000 + 1098 CB 7.6281 1.1730 -3.9890 C.3 140 GLN345 0.0000 + 1099 CG 8.6041 2.3200 -4.1850 C.3 140 GLN345 0.0000 + 1100 CD 9.8851 1.8910 -4.8650 C.2 140 GLN345 0.0000 + 1101 OE1 9.8931 1.5550 -6.0500 O.2 140 GLN345 0.0000 + 1102 NE2 10.9801 1.8910 -4.1120 N.am 140 GLN345 0.0000 + 1103 N 5.6081 -0.2430 -1.7800 N.am 141 GLY346 0.0000 + 1104 CA 4.7921 -1.4010 -1.4740 C.3 141 GLY346 0.0000 + 1105 C 4.0460 -1.2510 -0.1570 C.2 141 GLY346 0.0000 + 1106 O 4.3840 -0.4040 0.6730 O.2 141 GLY346 0.0000 + 1107 N 3.0160 -2.0740 0.0120 N.am 142 PHE347 0.0000 + 1108 CA 2.2120 -2.0790 1.2180 C.3 142 PHE347 0.0000 + 1109 C 1.9580 -3.5490 1.5330 C.2 142 PHE347 0.0000 + 1110 O 1.2970 -4.2521 0.7690 O.2 142 PHE347 0.0000 + 1111 CB 0.8820 -1.3570 0.9910 C.3 142 PHE347 0.0000 + 1112 CG -0.0100 -1.3050 2.2120 C.ar 142 PHE347 0.0000 + 1113 CD1 0.2730 -0.4380 3.2660 C.ar 142 PHE347 0.0000 + 1114 CD2 -1.1430 -2.1140 2.2960 C.ar 142 PHE347 0.0000 + 1115 CE1 -0.5630 -0.3760 4.3880 C.ar 142 PHE347 0.0000 + 1116 CE2 -1.9830 -2.0600 3.4100 C.ar 142 PHE347 0.0000 + 1117 CZ -1.6950 -1.1900 4.4590 C.ar 142 PHE347 0.0000 + 1118 N 2.5110 -4.0021 2.6530 N.am 143 MET348 0.0000 + 1119 CA 2.3650 -5.3821 3.0840 C.3 143 MET348 0.0000 + 1120 C 1.2790 -5.4351 4.1600 C.2 143 MET348 0.0000 + 1121 O 1.3370 -4.7041 5.1520 O.2 143 MET348 0.0000 + 1122 CB 3.7010 -5.8911 3.6240 C.3 143 MET348 0.0000 + 1123 CG 3.7630 -7.3901 3.8270 C.3 143 MET348 0.0000 + 1124 SD 5.4421 -8.0071 4.0200 S.3 143 MET348 0.0000 + 1125 CE 6.2321 -7.4501 2.4660 C.3 143 MET348 0.0000 + 1126 N 0.2910 -6.3001 3.9500 N.am 144 THR349 0.0000 + 1127 CA -0.8310 -6.4301 4.8780 C.3 144 THR349 0.0000 + 1128 C -0.4620 -7.0961 6.2010 C.2 144 THR349 0.0000 + 1129 O 0.3760 -7.9911 6.2530 O.2 144 THR349 0.0000 + 1130 CB -2.0010 -7.2341 4.2410 C.3 144 THR349 0.0000 + 1131 OG1 -1.8660 -8.6271 4.5620 O.3 144 THR349 0.0000 + 1132 CG2 -1.9970 -7.0801 2.7160 C.3 144 THR349 0.0000 + 1133 N -1.1180 -6.6351 7.2600 N.am 145 ARG350 0.0000 + 1134 CA -0.9110 -7.1431 8.6120 C.3 145 ARG350 0.0000 + 1135 C -1.2980 -8.6241 8.7000 C.2 145 ARG350 0.0000 + 1136 O -0.5680 -9.4261 9.2730 O.2 145 ARG350 0.0000 + 1137 CB -1.7390 -6.2991 9.5910 C.3 145 ARG350 0.0000 + 1138 CG -1.7500 -6.6891 11.0730 C.3 145 ARG350 0.0000 + 1139 CD -2.4210 -5.5281 11.8190 C.3 145 ARG350 0.0000 + 1140 NE -2.6870 -5.7131 13.2490 N.pl3 145 ARG350 1.0000 + 1141 CZ -3.4150 -4.8471 13.9520 C.cat 145 ARG350 0.0000 + 1142 NH1 -3.9280 -3.7730 13.3740 N.pl3 145 ARG350 1.0000 + 1143 NH2 -3.6410 -5.0621 15.2420 N.pl3 145 ARG350 1.0000 + 1144 N -2.4410 -8.9721 8.1120 N.am 146 GLU351 0.0000 + 1145 CA -2.9150 -10.3571 8.1380 C.3 146 GLU351 0.0000 + 1146 C -1.8360 -11.2811 7.5710 C.2 146 GLU351 0.0000 + 1147 O -1.4040 -12.2302 8.2220 O.2 146 GLU351 0.0000 + 1148 CB -4.2060 -10.4851 7.3190 C.3 146 GLU351 0.0000 + 1149 CG -5.0591 -11.6972 7.6720 C.3 146 GLU351 0.0000 + 1150 CD -6.5031 -11.5572 7.1920 C.ar 146 GLU351 0.0000 + 1151 OE1 -7.3221 -12.4602 7.4780 O.co2 146 GLU351 0.0000 + 1152 OE2 -6.8241 -10.5421 6.5290 O.co2 146 GLU351 0.0000 + 1153 N -1.4020 -10.9671 6.3560 N.am 147 PHE352 0.0000 + 1154 CA -0.3650 -11.7422 5.6820 C.3 147 PHE352 0.0000 + 1155 C 0.8610 -11.9732 6.5630 C.2 147 PHE352 0.0000 + 1156 O 1.3330 -13.0972 6.6920 O.2 147 PHE352 0.0000 + 1157 CB 0.0630 -11.0181 4.4120 C.3 147 PHE352 0.0000 + 1158 CG 1.3340 -11.5492 3.8110 C.ar 147 PHE352 0.0000 + 1159 CD1 1.3490 -12.8152 3.2110 C.ar 147 PHE352 0.0000 + 1160 CD2 2.4960 -10.8031 3.8240 C.ar 147 PHE352 0.0000 + 1161 CE1 2.5200 -13.3052 2.6390 C.ar 147 PHE352 0.0000 + 1162 CE2 3.6730 -11.2841 3.2550 C.ar 147 PHE352 0.0000 + 1163 CZ 3.6820 -12.5442 2.6580 C.ar 147 PHE352 0.0000 + 1164 N 1.3850 -10.8991 7.1480 N.am 148 LEU353 0.0000 + 1165 CA 2.5630 -11.0351 7.9990 C.3 148 LEU353 0.0000 + 1166 C 2.2640 -11.9602 9.1840 C.2 148 LEU353 0.0000 + 1167 O 3.1050 -12.7652 9.5700 O.2 148 LEU353 0.0000 + 1168 CB 3.0500 -9.6561 8.4730 C.3 148 LEU353 0.0000 + 1169 CG 3.7840 -8.7831 7.4430 C.3 148 LEU353 0.0000 + 1170 CD1 3.7820 -7.3361 7.8850 C.3 148 LEU353 0.0000 + 1171 CD2 5.2041 -9.2811 7.2570 C.3 148 LEU353 0.0000 + 1172 N 1.0550 -11.8492 9.7310 N.am 149 LYS354 0.0000 + 1173 CA 0.6320 -12.6702 10.8710 C.3 149 LYS354 0.0000 + 1174 C 0.5110 -14.1502 10.4600 C.2 149 LYS354 0.0000 + 1175 O 0.5440 -15.0352 11.3150 O.2 149 LYS354 0.0000 + 1176 CB -0.7070 -12.1442 11.4030 C.3 149 LYS354 0.0000 + 1177 CG -1.2050 -12.6632 12.7670 C.3 149 LYS354 0.0000 + 1178 CD -2.5950 -12.0592 13.0240 C.3 149 LYS354 0.0000 + 1179 CE -3.3870 -12.6982 14.1590 C.3 149 LYS354 0.0000 + 1180 NZ -4.8101 -12.2612 14.0300 N.4 149 LYS354 1.0000 + 1181 N 0.3910 -14.4052 9.1540 N.am 150 SER355 0.0000 + 1182 CA 0.2420 -15.7702 8.6400 C.3 150 SER355 0.0000 + 1183 C 1.5400 -16.4812 8.2450 C.2 150 SER355 0.0000 + 1184 O 1.4980 -17.5782 7.6870 O.2 150 SER355 0.0000 + 1185 CB -0.6750 -15.7742 7.4130 C.3 150 SER355 0.0000 + 1186 OG 0.0120 -15.2892 6.2790 O.3 150 SER355 0.0000 + 1187 N 2.6830 -15.8572 8.5190 N.am 151 LEU356 0.0000 + 1188 CA 3.9670 -16.4822 8.1940 C.3 151 LEU356 0.0000 + 1189 C 4.0930 -17.7392 9.0630 C.2 151 LEU356 0.0000 + 1190 O 3.3100 -17.9282 9.9940 O.2 151 LEU356 0.0000 + 1191 CB 5.1241 -15.5072 8.4450 C.3 151 LEU356 0.0000 + 1192 CG 5.2431 -14.3022 7.4960 C.3 151 LEU356 0.0000 + 1193 CD1 6.3121 -13.3132 7.9740 C.3 151 LEU356 0.0000 + 1194 CD2 5.5781 -14.8122 6.0970 C.3 151 LEU356 0.0000 + 1195 N 5.0741 -18.5852 8.7660 N.am 152 ARG357 0.0000 + 1196 CA 5.2341 -19.8183 9.5310 C.3 152 ARG357 0.0000 + 1197 C 5.8151 -19.6623 10.9420 C.2 152 ARG357 0.0000 + 1198 O 6.0371 -18.5502 11.4110 O.2 152 ARG357 0.0000 + 1199 CB 6.0541 -20.8383 8.7210 C.3 152 ARG357 0.0000 + 1200 CG 7.5601 -20.6273 8.6590 C.3 152 ARG357 0.0000 + 1201 CD 8.2041 -21.9363 8.1920 C.3 152 ARG357 0.0000 + 1202 NE 9.6081 -22.1003 8.5650 N.pl3 152 ARG357 1.0000 + 1203 CZ 10.1061 -21.8663 9.7790 C.cat 152 ARG357 0.0000 + 1204 NH1 9.3231 -21.4413 10.7510 N.pl3 152 ARG357 1.0000 + 1205 NH2 11.3951 -22.0763 10.0290 N.pl3 152 ARG357 1.0000 + 1206 N 6.0321 -20.8003 11.6000 N.am 153 LYS358 0.0000 + 1207 CA 6.5581 -20.8923 12.9680 C.3 153 LYS358 0.0000 + 1208 C 6.7281 -19.5653 13.7390 C.2 153 LYS358 0.0000 + 1209 O 5.7331 -18.8822 13.9760 O.2 153 LYS358 0.0000 + 1210 CB 7.8511 -21.7143 12.9610 C.3 153 LYS358 0.0000 + 1211 CG 7.8171 -22.9733 12.0820 C.3 153 LYS358 0.0000 + 1212 CD 6.8041 -24.0103 12.5150 C.3 153 LYS358 0.0000 + 1213 CE 6.7941 -25.1723 11.5230 C.3 153 LYS358 0.0000 + 1214 NZ 8.1471 -25.7973 11.3520 N.4 153 LYS358 1.0000 + 1215 N 7.9591 -19.1733 14.1460 N.am 154 PRO359 0.0000 + 1216 CA 7.9431 -17.8962 14.8680 C.3 154 PRO359 0.0000 + 1217 C 7.9631 -16.6322 14.0060 C.2 154 PRO359 0.0000 + 1218 O 7.7811 -15.5292 14.5160 O.2 154 PRO359 0.0000 + 1219 CB 9.1731 -18.0002 15.7600 C.3 154 PRO359 0.0000 + 1220 CG 10.1331 -18.6802 14.8690 C.3 154 PRO359 0.0000 + 1221 CD 9.2901 -19.8003 14.2760 C.3 154 PRO359 0.0000 + 1222 N 8.1891 -16.7892 12.7070 N.am 155 PHE360 0.0000 + 1223 CA 8.2251 -15.6412 11.8100 C.3 155 PHE360 0.0000 + 1224 C 6.8871 -14.8992 11.8300 C.2 155 PHE360 0.0000 + 1225 O 6.8451 -13.6702 11.8030 O.2 155 PHE360 0.0000 + 1226 CB 8.5501 -16.1062 10.3930 C.3 155 PHE360 0.0000 + 1227 CG 9.9331 -16.6772 10.2450 C.ar 155 PHE360 0.0000 + 1228 CD1 11.0281 -15.8412 10.0720 C.ar 155 PHE360 0.0000 + 1229 CD2 10.1471 -18.0522 10.3080 C.ar 155 PHE360 0.0000 + 1230 CE1 12.3191 -16.3622 9.9640 C.ar 155 PHE360 0.0000 + 1231 CE2 11.4321 -18.5822 10.2020 C.ar 155 PHE360 0.0000 + 1232 CZ 12.5191 -17.7362 10.0300 C.ar 155 PHE360 0.0000 + 1233 N 5.8061 -15.6732 11.9000 N.am 156 GLY361 0.0000 + 1234 CA 4.4640 -15.1162 11.9100 C.3 156 GLY361 0.0000 + 1235 C 4.0420 -14.1752 13.0310 C.2 156 GLY361 0.0000 + 1236 O 2.9890 -13.5512 12.9060 O.2 156 GLY361 0.0000 + 1237 N 4.8011 -14.0782 14.1260 N.am 157 ASP362 0.0000 + 1238 CA 4.4080 -13.1352 15.1910 C.3 157 ASP362 0.0000 + 1239 C 5.4231 -12.0242 15.5200 C.2 157 ASP362 0.0000 + 1240 O 5.4191 -11.4982 16.6310 O.2 157 ASP362 0.0000 + 1241 CB 4.0390 -13.8382 16.5220 C.3 157 ASP362 0.0000 + 1242 CG 4.2060 -15.3442 16.5050 C.ar 157 ASP362 0.0000 + 1243 OD1 5.3441 -15.8282 16.6380 O.co2 157 ASP362 0.0000 + 1244 OD2 3.1730 -16.0442 16.3750 O.co2 157 ASP362 0.0000 + 1245 N 6.2621 -11.6662 14.5510 N.am 158 PHE363 0.0000 + 1246 CA 7.2601 -10.6081 14.7500 C.3 158 PHE363 0.0000 + 1247 C 6.6681 -9.2041 14.6370 C.2 158 PHE363 0.0000 + 1248 O 6.9711 -8.3261 15.4350 O.2 158 PHE363 0.0000 + 1249 CB 8.3671 -10.7311 13.6970 C.3 158 PHE363 0.0000 + 1250 CG 9.5841 -11.4642 14.1730 C.ar 158 PHE363 0.0000 + 1251 CD1 10.6811 -10.7691 14.6750 C.ar 158 PHE363 0.0000 + 1252 CD2 9.6511 -12.8502 14.0960 C.ar 158 PHE363 0.0000 + 1253 CE1 11.8311 -11.4402 15.0840 C.ar 158 PHE363 0.0000 + 1254 CE2 10.7981 -13.5312 14.5050 C.ar 158 PHE363 0.0000 + 1255 CZ 11.8901 -12.8222 14.9960 C.ar 158 PHE363 0.0000 + 1256 N 5.8211 -9.0191 13.6330 N.am 159 MET364 0.0000 + 1257 CA 5.2171 -7.7241 13.3710 C.3 159 MET364 0.0000 + 1258 C 4.0010 -7.3631 14.2120 C.2 159 MET364 0.0000 + 1259 O 3.8110 -6.2031 14.5460 O.2 159 MET364 0.0000 + 1260 CB 4.8341 -7.6411 11.8870 C.3 159 MET364 0.0000 + 1261 CG 6.0171 -7.7891 10.9390 C.3 159 MET364 0.0000 + 1262 SD 7.3031 -6.5521 11.2610 S.3 159 MET364 0.0000 + 1263 CE 6.3741 -5.0671 11.0850 C.3 159 MET364 0.0000 + 1264 N 3.1990 -8.3651 14.5580 N.am 160 GLU365 0.0000 + 1265 CA 1.9800 -8.1451 15.3340 C.3 160 GLU365 0.0000 + 1266 C 2.1690 -7.2281 16.5410 C.2 160 GLU365 0.0000 + 1267 O 1.3450 -6.3551 16.7920 O.2 160 GLU365 0.0000 + 1268 CB 1.3860 -9.4921 15.7650 C.3 160 GLU365 0.0000 + 1269 CG -0.1150 -9.4791 16.0430 C.3 160 GLU365 0.0000 + 1270 CD -0.9040 -8.6521 15.0440 C.ar 160 GLU365 0.0000 + 1271 OE1 -0.5900 -8.7071 13.8360 O.co2 160 GLU365 0.0000 + 1272 OE2 -1.8470 -7.9491 15.4680 O.co2 160 GLU365 0.0000 + 1273 N 3.2580 -7.4171 17.3020 N.am 161 PRO366 0.0000 + 1274 CA 3.5000 -6.5631 18.4690 C.3 161 PRO366 0.0000 + 1275 C 3.7220 -5.1131 18.0250 C.2 161 PRO366 0.0000 + 1276 O 3.2930 -4.1651 18.6930 O.2 161 PRO366 0.0000 + 1277 CB 4.7741 -7.1541 19.0780 C.3 161 PRO366 0.0000 + 1278 CG 4.7281 -8.5811 18.6620 C.3 161 PRO366 0.0000 + 1279 CD 4.2510 -8.5031 17.2350 C.3 161 PRO366 0.0000 + 1280 N 4.4050 -4.9721 16.8930 N.am 162 LYS367 0.0000 + 1281 CA 4.7041 -3.6600 16.3480 C.3 162 LYS367 0.0000 + 1282 C 3.4470 -2.9350 15.8370 C.2 162 LYS367 0.0000 + 1283 O 3.3560 -1.7160 15.9510 O.2 162 LYS367 0.0000 + 1284 CB 5.7811 -3.7760 15.2420 C.3 162 LYS367 0.0000 + 1285 CG 7.2011 -4.0521 15.7750 C.3 162 LYS367 0.0000 + 1286 CD 7.5471 -5.5421 15.8280 C.3 162 LYS367 0.0000 + 1287 CE 8.8671 -5.7971 16.5790 C.3 162 LYS367 0.0000 + 1288 NZ 8.9741 -7.2011 17.0560 N.4 162 LYS367 1.0000 + 1289 N 2.4760 -3.6800 15.2990 N.am 163 PHE368 0.0000 + 1290 CA 1.2310 -3.0460 14.8450 C.3 163 PHE368 0.0000 + 1291 C 0.4280 -2.6060 16.0730 C.2 163 PHE368 0.0000 + 1292 O -0.1090 -1.5060 16.1010 O.2 163 PHE368 0.0000 + 1293 CB 0.3780 -3.9991 13.9890 C.3 163 PHE368 0.0000 + 1294 CG 0.7960 -4.0981 12.5390 C.ar 163 PHE368 0.0000 + 1295 CD1 0.5990 -3.0500 11.6400 C.ar 163 PHE368 0.0000 + 1296 CD2 1.3750 -5.2841 12.0710 C.ar 163 PHE368 0.0000 + 1297 CE1 0.9680 -3.1720 10.2860 C.ar 163 PHE368 0.0000 + 1298 CE2 1.7440 -5.4121 10.7270 C.ar 163 PHE368 0.0000 + 1299 CZ 1.5430 -4.3621 9.8380 C.ar 163 PHE368 0.0000 + 1300 N 0.3420 -3.4700 17.0860 N.am 164 GLU369 0.0000 + 1301 CA -0.4140 -3.1380 18.3050 C.3 164 GLU369 0.0000 + 1302 C 0.1390 -1.8360 18.8830 C.2 164 GLU369 0.0000 + 1303 O -0.6170 -0.9560 19.2980 O.2 164 GLU369 0.0000 + 1304 CB -0.2930 -4.2531 19.3470 C.3 164 GLU369 0.0000 + 1305 CG -0.9960 -5.5661 19.0070 C.3 164 GLU369 0.0000 + 1306 CD -0.4120 -6.7531 19.7800 C.ar 164 GLU369 0.0000 + 1307 OE1 -0.4000 -6.7251 21.0290 O.co2 164 GLU369 0.0000 + 1308 OE2 0.0420 -7.7201 19.1360 O.co2 164 GLU369 0.0000 + 1309 N 1.4680 -1.7340 18.9150 N.am 165 PHE370 0.0000 + 1310 CA 2.1340 -0.5490 19.4210 C.3 165 PHE370 0.0000 + 1311 C 1.8100 0.6200 18.5010 C.2 165 PHE370 0.0000 + 1312 O 1.4160 1.6890 18.9520 O.2 165 PHE370 0.0000 + 1313 CB 3.6490 -0.7630 19.4520 C.3 165 PHE370 0.0000 + 1314 CG 4.4320 0.5070 19.6450 C.ar 165 PHE370 0.0000 + 1315 CD1 4.4220 1.1700 20.8700 C.ar 165 PHE370 0.0000 + 1316 CD2 5.1581 1.0560 18.5940 C.ar 165 PHE370 0.0000 + 1317 CE1 5.1261 2.3700 21.0450 C.ar 165 PHE370 0.0000 + 1318 CE2 5.8631 2.2520 18.7600 C.ar 165 PHE370 0.0000 + 1319 CZ 5.8431 2.9090 19.9920 C.ar 165 PHE370 0.0000 + 1320 N 1.9900 0.4030 17.2000 N.am 166 ALA371 0.0000 + 1321 CA 1.7210 1.4410 16.2150 C.3 166 ALA371 0.0000 + 1322 C 0.3080 2.0260 16.3610 C.2 166 ALA371 0.0000 + 1323 O 0.1270 3.2470 16.3920 O.2 166 ALA371 0.0000 + 1324 CB 1.9240 0.8890 14.8150 C.3 166 ALA371 0.0000 + 1325 N -0.6880 1.1520 16.4420 N.am 167 VAL372 0.0000 + 1326 CA -2.0690 1.6080 16.5810 C.3 167 VAL372 0.0000 + 1327 C -2.1970 2.5340 17.8000 C.2 167 VAL372 0.0000 + 1328 O -2.7430 3.6350 17.6980 O.2 167 VAL372 0.0000 + 1329 CB -3.0450 0.4050 16.7190 C.3 167 VAL372 0.0000 + 1330 CG1 -4.4060 0.8700 17.1980 C.3 167 VAL372 0.0000 + 1331 CG2 -3.1900 -0.2930 15.3770 C.3 167 VAL372 0.0000 + 1332 N -1.6840 2.0940 18.9460 N.am 168 LYS373 0.0000 + 1333 CA -1.7580 2.9350 20.1410 C.3 168 LYS373 0.0000 + 1334 C -0.9310 4.2231 19.9950 C.2 168 LYS373 0.0000 + 1335 O -1.3470 5.2791 20.4550 O.2 168 LYS373 0.0000 + 1336 CB -1.2630 2.1690 21.3730 C.3 168 LYS373 0.0000 + 1337 CG -2.1860 1.0540 21.8360 C.3 168 LYS373 0.0000 + 1338 CD -1.5120 0.2260 22.9220 C.3 168 LYS373 0.0000 + 1339 CE -2.4190 -0.9030 23.3900 C.3 168 LYS373 0.0000 + 1340 NZ -2.8850 -1.7510 22.2510 N.4 168 LYS373 1.0000 + 1341 N 0.2310 4.1271 19.3520 N.am 169 PHE374 0.0000 + 1342 CA 1.0910 5.2971 19.1830 C.3 169 PHE374 0.0000 + 1343 C 0.4810 6.3071 18.1980 C.2 169 PHE374 0.0000 + 1344 O 0.4860 7.5101 18.4500 O.2 169 PHE374 0.0000 + 1345 CB 2.4740 4.8651 18.6810 C.3 169 PHE374 0.0000 + 1346 CG 3.5090 5.9521 18.7410 C.ar 169 PHE374 0.0000 + 1347 CD1 4.1600 6.2441 19.9430 C.ar 169 PHE374 0.0000 + 1348 CD2 3.8490 6.6831 17.5980 C.ar 169 PHE374 0.0000 + 1349 CE1 5.1301 7.2401 20.0050 C.ar 169 PHE374 0.0000 + 1350 CE2 4.8221 7.6831 17.6520 C.ar 169 PHE374 0.0000 + 1351 CZ 5.4641 7.9591 18.8610 C.ar 169 PHE374 0.0000 + 1352 N -0.0570 5.8031 17.0920 N.am 170 ASN375 0.0000 + 1353 CA -0.6640 6.6691 16.0890 C.3 170 ASN375 0.0000 + 1354 C -1.9200 7.3851 16.5930 C.2 170 ASN375 0.0000 + 1355 O -2.3050 8.4161 16.0500 O.2 170 ASN375 0.0000 + 1356 CB -0.9990 5.8471 14.8270 C.3 170 ASN375 0.0000 + 1357 CG 0.2500 5.4211 14.0500 C.2 170 ASN375 0.0000 + 1358 OD1 0.2030 4.5561 13.1870 O.2 170 ASN375 0.0000 + 1359 ND2 1.3800 6.0541 14.3650 N.am 170 ASN375 0.0000 + 1360 N -2.5370 6.8441 17.6360 N.am 171 ALA376 0.0000 + 1361 CA -3.7350 7.4701 18.1850 C.3 171 ALA376 0.0000 + 1362 C -3.3910 8.8031 18.8630 C.2 171 ALA376 0.0000 + 1363 O -4.2780 9.5861 19.1930 O.2 171 ALA376 0.0000 + 1364 CB -4.4130 6.5231 19.1850 C.3 171 ALA376 0.0000 + 1365 N -2.1010 9.0451 19.0770 N.am 172 LEU377 0.0000 + 1366 CA -1.6800 10.3011 19.6960 C.3 172 LEU377 0.0000 + 1367 C -1.6040 11.4001 18.6230 C.2 172 LEU377 0.0000 + 1368 O -1.3690 12.5662 18.9280 O.2 172 LEU377 0.0000 + 1369 CB -0.3140 10.1401 20.3860 C.3 172 LEU377 0.0000 + 1370 CG -0.1550 9.3721 21.7040 C.3 172 LEU377 0.0000 + 1371 CD1 1.3300 9.3661 22.0590 C.3 172 LEU377 0.0000 + 1372 CD2 -0.9770 10.0171 22.8410 C.3 172 LEU377 0.0000 + 1373 N -1.7920 11.0021 17.3660 N.am 173 GLU378 0.0000 + 1374 CA -1.7620 11.9432 16.2360 C.3 173 GLU378 0.0000 + 1375 C -0.5390 12.8542 16.1790 C.2 173 GLU378 0.0000 + 1376 O -0.6560 14.0292 15.8690 O.2 173 GLU378 0.0000 + 1377 CB -3.0440 12.8062 16.2360 C.3 173 GLU378 0.0000 + 1378 CG -4.2880 12.0612 15.7300 C.3 173 GLU378 0.0000 + 1379 CD -5.5851 12.8712 15.8290 C.ar 173 GLU378 0.0000 + 1380 OE1 -5.6901 13.9602 15.2170 O.co2 173 GLU378 0.0000 + 1381 OE2 -6.5111 12.4012 16.5300 O.co2 173 GLU378 0.0000 + 1382 N 0.6370 12.3152 16.4760 N.am 174 LEU379 0.0000 + 1383 CA 1.8480 13.1342 16.4180 C.3 174 LEU379 0.0000 + 1384 C 2.2430 13.3982 14.9540 C.2 174 LEU379 0.0000 + 1385 O 1.9900 12.5682 14.0800 O.2 174 LEU379 0.0000 + 1386 CB 3.0070 12.4212 17.1280 C.3 174 LEU379 0.0000 + 1387 CG 3.0280 12.1782 18.6450 C.3 174 LEU379 0.0000 + 1388 CD1 2.3850 10.8601 18.9990 C.3 174 LEU379 0.0000 + 1389 CD2 4.4690 12.1312 19.1030 C.3 174 LEU379 0.0000 + 1390 N 2.8370 14.5602 14.6770 N.am 175 ASP380 0.0000 + 1391 CA 3.3010 14.8082 13.3140 C.3 175 ASP380 0.0000 + 1392 C 4.8301 14.8602 13.3160 C.2 175 ASP380 0.0000 + 1393 O 5.4581 14.8222 14.3760 O.2 175 ASP380 0.0000 + 1394 CB 2.6850 16.0752 12.6870 C.3 175 ASP380 0.0000 + 1395 CG 3.1540 17.3762 13.3350 C.ar 175 ASP380 0.0000 + 1396 OD1 4.2400 17.4102 13.9560 O.co2 175 ASP380 0.0000 + 1397 OD2 2.4190 18.3862 13.1910 O.co2 175 ASP380 0.0000 + 1398 N 5.4211 14.9312 12.1300 N.am 176 ASP381 0.0000 + 1399 CA 6.8751 14.9332 12.0090 C.3 176 ASP381 0.0000 + 1400 C 7.6431 15.9192 12.8760 C.2 176 ASP381 0.0000 + 1401 O 8.7541 15.6182 13.3330 O.2 176 ASP381 0.0000 + 1402 CB 7.2791 15.1212 10.5490 C.3 176 ASP381 0.0000 + 1403 CG 6.9781 13.9002 9.7150 C.ar 176 ASP381 0.0000 + 1404 OD1 7.4201 12.7942 10.0750 O.co2 176 ASP381 0.0000 + 1405 OD2 6.2871 14.0562 8.6780 O.co2 176 ASP381 0.0000 + 1406 N 7.0751 17.1022 13.0970 N.am 177 SER382 0.0000 + 1407 CA 7.7841 18.0712 13.9240 C.3 177 SER382 0.0000 + 1408 C 7.7391 17.6122 15.3840 C.2 177 SER382 0.0000 + 1409 O 8.6911 17.8372 16.1320 O.2 177 SER382 0.0000 + 1410 CB 7.2091 19.4793 13.7500 C.3 177 SER382 0.0000 + 1411 OG 5.8601 19.5353 14.1580 O.3 177 SER382 0.0000 + 1412 N 6.6411 16.9682 15.7960 N.am 178 ASP383 0.0000 + 1413 CA 6.5901 16.4752 17.1760 C.3 178 ASP383 0.0000 + 1414 C 7.5831 15.3062 17.2850 C.2 178 ASP383 0.0000 + 1415 O 8.3261 15.2042 18.2490 O.2 178 ASP383 0.0000 + 1416 CB 5.2241 15.9132 17.5730 C.3 178 ASP383 0.0000 + 1417 CG 4.0740 16.8462 17.2880 C.ar 178 ASP383 0.0000 + 1418 OD1 4.1890 18.0702 17.5400 O.co2 178 ASP383 0.0000 + 1419 OD2 3.0430 16.3162 16.8210 O.co2 178 ASP383 0.0000 + 1420 N 7.5691 14.4282 16.2840 N.am 179 LEU384 0.0000 + 1421 CA 8.4341 13.2452 16.3060 C.3 179 LEU384 0.0000 + 1422 C 9.9321 13.5492 16.3140 C.2 179 LEU384 0.0000 + 1423 O 10.6971 12.8712 16.9840 O.2 179 LEU384 0.0000 + 1424 CB 8.0751 12.3102 15.1330 C.3 179 LEU384 0.0000 + 1425 CG 6.7191 11.5932 15.1810 C.3 179 LEU384 0.0000 + 1426 CD1 6.4341 10.9201 13.8330 C.3 179 LEU384 0.0000 + 1427 CD2 6.7031 10.5561 16.3080 C.3 179 LEU384 0.0000 + 1428 N 10.3381 14.5712 15.5700 N.am 180 ALA385 0.0000 + 1429 CA 11.7511 14.9412 15.5130 C.3 180 ALA385 0.0000 + 1430 C 12.3101 15.1692 16.9170 C.2 180 ALA385 0.0000 + 1431 O 13.4271 14.7622 17.2230 O.2 180 ALA385 0.0000 + 1432 CB 11.9341 16.2132 14.6730 C.3 180 ALA385 0.0000 + 1433 N 11.5231 15.8022 17.7750 N.am 181 ILE386 0.0000 + 1434 CA 12.0051 16.0622 19.1280 C.3 181 ILE386 0.0000 + 1435 C 11.9651 14.7962 19.9750 C.2 181 ILE386 0.0000 + 1436 O 12.9371 14.4612 20.6550 O.2 181 ILE386 0.0000 + 1437 CB 11.1741 17.1512 19.8250 C.3 181 ILE386 0.0000 + 1438 CG1 11.0151 18.3602 18.8970 C.3 181 ILE386 0.0000 + 1439 CG2 11.8821 17.5962 21.0930 C.3 181 ILE386 0.0000 + 1440 CD1 10.1091 19.4263 19.4510 C.3 181 ILE386 0.0000 + 1441 N 10.8321 14.1032 19.9140 N.am 182 PHE387 0.0000 + 1442 CA 10.6621 12.8732 20.6620 C.3 182 PHE387 0.0000 + 1443 C 11.8141 11.8982 20.4130 C.2 182 PHE387 0.0000 + 1444 O 12.3341 11.2911 21.3410 O.2 182 PHE387 0.0000 + 1445 CB 9.3331 12.2112 20.2960 C.3 182 PHE387 0.0000 + 1446 CG 9.0761 10.9261 21.0420 C.ar 182 PHE387 0.0000 + 1447 CD1 9.0571 10.9001 22.4370 C.ar 182 PHE387 0.0000 + 1448 CD2 8.9001 9.7361 20.3430 C.ar 182 PHE387 0.0000 + 1449 CE1 8.8701 9.7111 23.1230 C.ar 182 PHE387 0.0000 + 1450 CE2 8.7111 8.5351 21.0170 C.ar 182 PHE387 0.0000 + 1451 CZ 8.6971 8.5161 22.4100 C.ar 182 PHE387 0.0000 + 1452 N 12.2121 11.7542 19.1550 N.am 183 ILE388 0.0000 + 1453 CA 13.3091 10.8561 18.8040 C.3 183 ILE388 0.0000 + 1454 C 14.6182 11.3001 19.4430 C.2 183 ILE388 0.0000 + 1455 O 15.3902 10.4741 19.9480 O.2 183 ILE388 0.0000 + 1456 CB 13.4791 10.7781 17.2740 C.3 183 ILE388 0.0000 + 1457 CG1 12.3041 9.9981 16.6760 C.3 183 ILE388 0.0000 + 1458 CG2 14.8192 10.1361 16.9180 C.3 183 ILE388 0.0000 + 1459 CD1 12.2701 10.0131 15.1480 C.3 183 ILE388 0.0000 + 1460 N 14.8622 12.6092 19.4260 N.am 184 ALA389 0.0000 + 1461 CA 16.0792 13.1422 20.0280 C.3 184 ALA389 0.0000 + 1462 C 16.0622 12.8662 21.5440 C.2 184 ALA389 0.0000 + 1463 O 17.0942 12.6252 22.1610 O.2 184 ALA389 0.0000 + 1464 CB 16.1842 14.6492 19.7620 C.3 184 ALA389 0.0000 + 1465 N 14.8682 12.8932 22.1230 N.am 185 VAL390 0.0000 + 1466 CA 14.7152 12.6332 23.5510 C.3 185 VAL390 0.0000 + 1467 C 15.0382 11.1681 23.8390 C.2 185 VAL390 0.0000 + 1468 O 15.5722 10.8431 24.8940 O.2 185 VAL390 0.0000 + 1469 CB 13.2891 12.9432 24.0310 C.3 185 VAL390 0.0000 + 1470 CG1 13.1301 12.5022 25.5010 C.3 185 VAL390 0.0000 + 1471 CG2 12.9851 14.4472 23.8680 C.3 185 VAL390 0.0000 + 1472 N 14.6922 10.2871 22.9090 N.am 186 ILE391 0.0000 + 1473 CA 14.9782 8.8631 23.1060 C.3 186 ILE391 0.0000 + 1474 C 16.4932 8.6241 23.0700 C.2 186 ILE391 0.0000 + 1475 O 17.0442 7.9161 23.9100 O.2 186 ILE391 0.0000 + 1476 CB 14.3052 8.0041 22.0030 C.3 186 ILE391 0.0000 + 1477 CG1 12.7781 8.0531 22.1800 C.3 186 ILE391 0.0000 + 1478 CG2 14.8232 6.5551 22.0590 C.3 186 ILE391 0.0000 + 1479 CD1 11.9921 7.2711 21.1250 C.3 186 ILE391 0.0000 + 1480 N 17.1562 9.2461 22.0990 N.am 187 ILE392 0.0000 + 1481 CA 18.5962 9.0881 21.9320 C.3 187 ILE392 0.0000 + 1482 C 19.3892 9.5241 23.1540 C.2 187 ILE392 0.0000 + 1483 O 20.2542 8.7941 23.6400 O.2 187 ILE392 0.0000 + 1484 CB 19.0612 9.8671 20.6750 C.3 187 ILE392 0.0000 + 1485 CG1 18.4322 9.2061 19.4440 C.3 187 ILE392 0.0000 + 1486 CG2 20.5842 9.8771 20.5610 C.3 187 ILE392 0.0000 + 1487 CD1 18.6852 9.9561 18.1340 C.3 187 ILE392 0.0000 + 1488 N 19.0672 10.7091 23.6570 N.am 188 LEU393 0.0000 + 1489 CA 19.7522 11.2461 24.8210 C.3 188 LEU393 0.0000 + 1490 C 19.2152 10.6861 26.1490 C.2 188 LEU393 0.0000 + 1491 O 18.8662 11.4352 27.0630 O.2 188 LEU393 0.0000 + 1492 CB 19.6572 12.7812 24.7920 C.3 188 LEU393 0.0000 + 1493 CG 20.5942 13.5302 23.8230 C.3 188 LEU393 0.0000 + 1494 CD1 21.9912 13.5472 24.4090 C.3 188 LEU393 0.0000 + 1495 CD2 20.6092 12.8802 22.4360 C.3 188 LEU393 0.0000 + 1496 N 19.1702 9.3601 26.2520 N.am 189 SER394 0.0000 + 1497 CA 18.6872 8.7111 27.4770 C.3 189 SER394 0.0000 + 1498 C 19.8642 8.4011 28.4080 C.2 189 SER394 0.0000 + 1499 O 20.6972 7.5501 28.1060 O.2 189 SER394 0.0000 + 1500 CB 17.9292 7.4271 27.1350 C.3 189 SER394 0.0000 + 1501 OG 16.7462 7.7311 26.4160 O.3 189 SER394 0.0000 + 1502 N 19.9002 9.0931 29.5410 N.am 190 GLY395 0.0000 + 1503 CA 20.9782 8.9221 30.5011 C.3 190 GLY395 0.0000 + 1504 C 20.9262 7.6741 31.3581 C.2 190 GLY395 0.0000 + 1505 O 21.6762 7.5561 32.3141 O.2 190 GLY395 0.0000 + 1506 N 20.0522 6.7401 31.0021 N.am 191 ASP396 0.0000 + 1507 CA 19.9252 5.5081 31.7671 C.3 191 ASP396 0.0000 + 1508 C 20.3762 4.2721 30.9931 C.2 191 ASP396 0.0000 + 1509 O 20.0032 3.1490 31.3431 O.2 191 ASP396 0.0000 + 1510 CB 18.4782 5.3301 32.2151 C.3 191 ASP396 0.0000 + 1511 CG 17.5262 5.2151 31.0391 C.ar 191 ASP396 0.0000 + 1512 OD1 17.8972 5.6251 29.9140 O.co2 191 ASP396 0.0000 + 1513 OD2 16.3952 4.7171 31.2571 O.co2 191 ASP396 0.0000 + 1514 N 21.1742 4.4801 29.9440 N.am 192 ARG397 0.0000 + 1515 CA 21.6752 3.3520 29.1560 C.3 192 ARG397 0.0000 + 1516 C 22.8233 2.6370 29.8740 C.2 192 ARG397 0.0000 + 1517 O 23.7333 3.2760 30.4021 O.2 192 ARG397 0.0000 + 1518 CB 22.1862 3.8101 27.7880 C.3 192 ARG397 0.0000 + 1519 CG 21.1702 4.5511 26.9430 C.3 192 ARG397 0.0000 + 1520 CD 19.8962 3.7430 26.7290 C.3 192 ARG397 0.0000 + 1521 NE 19.0762 4.3581 25.6920 N.pl3 192 ARG397 1.0000 + 1522 CZ 17.8632 3.9501 25.3410 C.cat 192 ARG397 0.0000 + 1523 NH1 17.2962 2.9070 25.9410 N.pl3 192 ARG397 1.0000 + 1524 NH2 17.2052 4.6031 24.3950 N.pl3 192 ARG397 1.0000 + 1525 N 22.7963 1.3010 29.8990 N.am 193 PRO398 0.0000 + 1526 CA 23.8763 0.5700 30.5691 C.3 193 PRO398 0.0000 + 1527 C 25.2383 0.9230 29.9580 C.2 193 PRO398 0.0000 + 1528 O 25.3583 1.0750 28.7330 O.2 193 PRO398 0.0000 + 1529 CB 23.5173 -0.8980 30.3051 C.3 193 PRO398 0.0000 + 1530 CG 22.0112 -0.8620 30.1451 C.3 193 PRO398 0.0000 + 1531 CD 21.7972 0.3800 29.3360 C.3 193 PRO398 0.0000 + 1532 N 26.2543 1.0650 30.8051 N.am 194 GLY399 0.0000 + 1533 CA 27.5933 1.3460 30.3071 C.3 194 GLY399 0.0000 + 1534 C 27.9743 2.7900 30.0310 C.2 194 GLY399 0.0000 + 1535 O 29.0923 3.0550 29.5830 O.2 194 GLY399 0.0000 + 1536 N 27.0613 3.7240 30.2841 N.am 195 LEU400 0.0000 + 1537 CA 27.3633 5.1401 30.0521 C.3 195 LEU400 0.0000 + 1538 C 28.4813 5.6231 30.9911 C.2 195 LEU400 0.0000 + 1539 O 28.4653 5.3251 32.1911 O.2 195 LEU400 0.0000 + 1540 CB 26.1073 5.9951 30.2521 C.3 195 LEU400 0.0000 + 1541 CG 25.0553 6.0681 29.1340 C.3 195 LEU400 0.0000 + 1542 CD1 23.9553 7.0051 29.6060 C.3 195 LEU400 0.0000 + 1543 CD2 25.6843 6.5831 27.7970 C.3 195 LEU400 0.0000 + 1544 N 29.4353 6.3681 30.4391 N.am 196 LEU401 0.0000 + 1545 CA 30.5663 6.8811 31.2241 C.3 196 LEU401 0.0000 + 1546 C 30.3013 8.2271 31.9141 C.2 196 LEU401 0.0000 + 1547 O 30.6603 8.4001 33.0751 O.2 196 LEU401 0.0000 + 1548 CB 31.8244 6.9991 30.3361 C.3 196 LEU401 0.0000 + 1549 CG 32.3834 5.7681 29.6080 C.3 196 LEU401 0.0000 + 1550 CD1 33.7294 6.1441 28.9290 C.3 196 LEU401 0.0000 + 1551 CD2 32.5894 4.6141 30.5821 C.3 196 LEU401 0.0000 + 1552 N 29.6893 9.1811 31.2051 N.am 197 ASN402 0.0000 + 1553 CA 29.3773 10.4901 31.8081 C.3 197 ASN402 0.0000 + 1554 C 27.8873 10.8121 31.6041 C.2 197 ASN402 0.0000 + 1555 O 27.4713 11.3521 30.5691 O.2 197 ASN402 0.0000 + 1556 CB 30.2403 11.5982 31.2071 C.3 197 ASN402 0.0000 + 1557 CG 31.7274 11.4342 31.5131 C.2 197 ASN402 0.0000 + 1558 OD1 32.1404 11.3311 32.6641 O.2 197 ASN402 0.0000 + 1559 ND2 32.5454 11.4091 30.4491 N.am 197 ASN402 0.0000 + 1560 N 27.1093 10.4811 32.6271 N.am 198 VAL403 0.0000 + 1561 CA 25.6673 10.6691 32.6471 C.3 198 VAL403 0.0000 + 1562 C 25.1143 12.1002 32.6601 C.2 198 VAL403 0.0000 + 1563 O 24.1453 12.3902 31.9601 O.2 198 VAL403 0.0000 + 1564 CB 25.0893 9.8891 33.8601 C.3 198 VAL403 0.0000 + 1565 CG1 23.7063 10.3881 34.2211 C.3 198 VAL403 0.0000 + 1566 CG2 25.0713 8.3891 33.5391 C.3 198 VAL403 0.0000 + 1567 N 25.7253 12.9842 33.4461 N.am 199 LYS404 0.0000 + 1568 CA 25.2323 14.3582 33.5681 C.3 199 LYS404 0.0000 + 1569 C 25.0633 15.1332 32.2621 C.2 199 LYS404 0.0000 + 1570 O 24.0203 15.7542 32.0271 O.2 199 LYS404 0.0000 + 1571 CB 26.1133 15.1752 34.5241 C.3 199 LYS404 0.0000 + 1572 CG 25.4753 16.5212 34.8741 C.3 199 LYS404 0.0000 + 1573 CD 26.4013 17.4972 35.5861 C.3 199 LYS404 0.0000 + 1574 CE 25.7423 18.8882 35.6451 C.3 199 LYS404 0.0000 + 1575 NZ 24.3713 18.8792 36.2441 N.4 199 LYS404 1.0000 + 1576 N 26.0923 15.1282 31.4011 N.am 200 PRO405 0.0000 + 1577 CA 25.9963 15.8512 30.1261 C.3 200 PRO405 0.0000 + 1578 C 24.7693 15.3862 29.3270 C.2 200 PRO405 0.0000 + 1579 O 24.0003 16.1962 28.8230 O.2 200 PRO405 0.0000 + 1580 CB 27.3013 15.4852 29.4210 C.3 200 PRO405 0.0000 + 1581 CG 28.2443 15.2502 30.5601 C.3 200 PRO405 0.0000 + 1582 CD 27.4123 14.4952 31.5601 C.3 200 PRO405 0.0000 + 1583 N 24.6103 14.0702 29.2240 N.am 201 ILE406 0.0000 + 1584 CA 23.4983 13.4772 28.4880 C.3 201 ILE406 0.0000 + 1585 C 22.1342 13.8852 29.0720 C.2 201 ILE406 0.0000 + 1586 O 21.2022 14.2282 28.3330 O.2 201 ILE406 0.0000 + 1587 CB 23.6193 11.9162 28.4800 C.3 201 ILE406 0.0000 + 1588 CG1 24.9303 11.5002 27.7840 C.3 201 ILE406 0.0000 + 1589 CG2 22.4042 11.2961 27.7770 C.3 201 ILE406 0.0000 + 1590 CD1 25.1973 9.9971 27.7630 C.3 201 ILE406 0.0000 + 1591 N 22.0272 13.8412 30.4011 N.am 202 GLU407 0.0000 + 1592 CA 20.7742 14.2152 31.0731 C.3 202 GLU407 0.0000 + 1593 C 20.4892 15.7152 30.9371 C.2 202 GLU407 0.0000 + 1594 O 19.3322 16.1232 30.8531 O.2 202 GLU407 0.0000 + 1595 CB 20.8032 13.8312 32.5581 C.3 202 GLU407 0.0000 + 1596 CG 20.6822 12.3342 32.8361 C.3 202 GLU407 0.0000 + 1597 CD 20.5302 12.0122 34.3131 C.ar 202 GLU407 0.0000 + 1598 OE1 20.9442 12.8312 35.1601 O.co2 202 GLU407 0.0000 + 1599 OE2 19.9992 10.9101 34.6181 O.co2 202 GLU407 0.0000 + 1600 N 21.5452 16.5322 30.9281 N.am 203 ASP408 0.0000 + 1601 CA 21.3532 17.9822 30.7961 C.3 203 ASP408 0.0000 + 1602 C 20.7732 18.2832 29.4180 C.2 203 ASP408 0.0000 + 1603 O 19.8342 19.0533 29.2910 O.2 203 ASP408 0.0000 + 1604 CB 22.6713 18.7542 30.9841 C.3 203 ASP408 0.0000 + 1605 CG 23.1333 18.8162 32.4451 C.ar 203 ASP408 0.0000 + 1606 OD1 22.2842 18.8032 33.3601 O.co2 203 ASP408 0.0000 + 1607 OD2 24.3653 18.8992 32.6801 O.co2 203 ASP408 0.0000 + 1608 N 21.3432 17.6722 28.3830 N.am 204 ILE409 0.0000 + 1609 CA 20.8312 17.8912 27.0220 C.3 204 ILE409 0.0000 + 1610 C 19.3842 17.3892 26.9100 C.2 204 ILE409 0.0000 + 1611 O 18.5202 18.0762 26.3580 O.2 204 ILE409 0.0000 + 1612 CB 21.6792 17.1752 25.9740 C.3 204 ILE409 0.0000 + 1613 CG1 23.0843 17.7632 25.9070 C.3 204 ILE409 0.0000 + 1614 CG2 20.9972 17.2782 24.6210 C.3 204 ILE409 0.0000 + 1615 CD1 24.0463 16.9352 25.0750 C.3 204 ILE409 0.0000 + 1616 N 19.1372 16.1872 27.4360 N.am 205 GLN410 0.0000 + 1617 CA 17.7972 15.5862 27.3920 C.3 205 GLN410 0.0000 + 1618 C 16.7812 16.4872 28.1010 C.2 205 GLN410 0.0000 + 1619 O 15.6292 16.5712 27.7070 O.2 205 GLN410 0.0000 + 1620 CB 17.7952 14.1882 28.0370 C.3 205 GLN410 0.0000 + 1621 CG 16.4082 13.5402 28.0690 C.3 205 GLN410 0.0000 + 1622 CD 16.3282 12.2662 28.8980 C.2 205 GLN410 0.0000 + 1623 OE1 16.5822 12.2522 30.0931 O.2 205 GLN410 0.0000 + 1624 NE2 15.9322 11.1731 28.2350 N.am 205 GLN410 0.0000 + 1625 N 17.2142 17.1572 29.1600 N.am 206 ASP411 0.0000 + 1626 CA 16.3032 18.0522 29.8720 C.3 206 ASP411 0.0000 + 1627 C 15.8902 19.2143 28.9570 C.2 206 ASP411 0.0000 + 1628 O 14.7462 19.6413 28.9860 O.2 206 ASP411 0.0000 + 1629 CB 16.9392 18.5812 31.1531 C.3 206 ASP411 0.0000 + 1630 CG 16.7862 17.6122 32.3281 C.ar 206 ASP411 0.0000 + 1631 OD1 16.0842 16.5882 32.1921 O.co2 206 ASP411 0.0000 + 1632 OD2 17.3652 17.8872 33.4071 O.co2 206 ASP411 0.0000 + 1633 N 16.8212 19.7223 28.1480 N.am 207 ASN412 0.0000 + 1634 CA 16.4632 20.8153 27.2330 C.3 207 ASN412 0.0000 + 1635 C 15.4962 20.2963 26.1670 C.2 207 ASN412 0.0000 + 1636 O 14.5282 20.9743 25.8110 O.2 207 ASN412 0.0000 + 1637 CB 17.6972 21.4073 26.5510 C.3 207 ASN412 0.0000 + 1638 CG 18.5442 22.2403 27.4930 C.2 207 ASN412 0.0000 + 1639 OD1 18.0302 22.8673 28.4210 O.2 207 ASN412 0.0000 + 1640 ND2 19.8492 22.2593 27.2500 N.am 207 ASN412 0.0000 + 1641 N 15.7672 19.0873 25.6770 N.am 208 LEU413 0.0000 + 1642 CA 14.9242 18.4642 24.6540 C.3 208 LEU413 0.0000 + 1643 C 13.5081 18.1972 25.1610 C.2 208 LEU413 0.0000 + 1644 O 12.5441 18.3262 24.4090 O.2 208 LEU413 0.0000 + 1645 CB 15.5452 17.1362 24.1990 C.3 208 LEU413 0.0000 + 1646 CG 16.8932 17.1642 23.4710 C.3 208 LEU413 0.0000 + 1647 CD1 17.4842 15.7522 23.4720 C.3 208 LEU413 0.0000 + 1648 CD2 16.7142 17.6902 22.0330 C.3 208 LEU413 0.0000 + 1649 N 13.3921 17.8162 26.4310 N.am 209 LEU414 0.0000 + 1650 CA 12.0831 17.5562 27.0290 C.3 209 LEU414 0.0000 + 1651 C 11.2781 18.8602 27.1470 C.2 209 LEU414 0.0000 + 1652 O 10.0891 18.8832 26.8470 O.2 209 LEU414 0.0000 + 1653 CB 12.2501 16.9022 28.4150 C.3 209 LEU414 0.0000 + 1654 CG 12.7641 15.4422 28.4370 C.3 209 LEU414 0.0000 + 1655 CD1 13.2441 15.0572 29.8440 C.3 209 LEU414 0.0000 + 1656 CD2 11.6461 14.5042 27.9700 C.3 209 LEU414 0.0000 + 1657 N 11.9401 19.9423 27.5640 N.am 210 GLN415 0.0000 + 1658 CA 11.2711 21.2473 27.6750 C.3 210 GLN415 0.0000 + 1659 C 10.8121 21.6703 26.2800 C.2 210 GLN415 0.0000 + 1660 O 9.7261 22.2133 26.1180 O.2 210 GLN415 0.0000 + 1661 CB 12.2131 22.3223 28.2540 C.3 210 GLN415 0.0000 + 1662 CG 12.5491 22.1723 29.7380 C.3 210 GLN415 0.0000 + 1663 CD 13.3621 23.3303 30.3211 C.2 210 GLN415 0.0000 + 1664 OE1 14.2612 23.1253 31.1261 O.2 210 GLN415 0.0000 + 1665 NE2 13.0271 24.5643 29.9160 N.am 210 GLN415 0.0000 + 1666 N 11.6541 21.4123 25.2820 N.am 211 ALA416 0.0000 + 1667 CA 11.3291 21.7673 23.9060 C.3 211 ALA416 0.0000 + 1668 C 10.1671 20.9173 23.4000 C.2 211 ALA416 0.0000 + 1669 O 9.3121 21.4093 22.6840 O.2 211 ALA416 0.0000 + 1670 CB 12.5511 21.5643 23.0100 C.3 211 ALA416 0.0000 + 1671 N 10.1401 19.6403 23.7780 N.am 212 LEU417 0.0000 + 1672 CA 9.0531 18.7652 23.3470 C.3 212 LEU417 0.0000 + 1673 C 7.7541 19.1383 24.0700 C.2 212 LEU417 0.0000 + 1674 O 6.6691 19.0643 23.5050 O.2 212 LEU417 0.0000 + 1675 CB 9.3891 17.3032 23.6430 C.3 212 LEU417 0.0000 + 1676 CG 8.2641 16.3082 23.3640 C.3 212 LEU417 0.0000 + 1677 CD1 7.9001 16.2912 21.8750 C.3 212 LEU417 0.0000 + 1678 CD2 8.7251 14.9272 23.8250 C.3 212 LEU417 0.0000 + 1679 N 7.8911 19.5253 25.3330 N.am 213 GLU418 0.0000 + 1680 CA 6.7471 19.9313 26.1360 C.3 213 GLU418 0.0000 + 1681 C 6.0991 21.1563 25.4570 C.2 213 GLU418 0.0000 + 1682 O 4.8951 21.1813 25.2230 O.2 213 GLU418 0.0000 + 1683 CB 7.1981 20.2763 27.5610 C.3 213 GLU418 0.0000 + 1684 CG 6.0701 20.3193 28.5890 C.3 213 GLU418 0.0000 + 1685 CD 6.5131 20.8023 29.9720 C.ar 213 GLU418 0.0000 + 1686 OE1 7.7301 20.9213 30.2231 O.co2 213 GLU418 0.0000 + 1687 OE2 5.6261 21.0533 30.8171 O.co2 213 GLU418 0.0000 + 1688 N 6.9051 22.1673 25.1440 N.am 214 LEU419 0.0000 + 1689 CA 6.3601 23.3663 24.4980 C.3 214 LEU419 0.0000 + 1690 C 5.7731 23.0433 23.1090 C.2 214 LEU419 0.0000 + 1691 O 4.7211 23.5663 22.7320 O.2 214 LEU419 0.0000 + 1692 CB 7.4401 24.4523 24.3760 C.3 214 LEU419 0.0000 + 1693 CG 7.0141 25.7923 23.7460 C.3 214 LEU419 0.0000 + 1694 CD1 5.7921 26.3463 24.4740 C.3 214 LEU419 0.0000 + 1695 CD2 8.1621 26.7934 23.8040 C.3 214 LEU419 0.0000 + 1696 N 6.4511 22.1713 22.3640 N.am 215 GLN420 0.0000 + 1697 CA 5.9681 21.7983 21.0300 C.3 215 GLN420 0.0000 + 1698 C 4.5621 21.2013 21.0910 C.2 215 GLN420 0.0000 + 1699 O 3.6770 21.6023 20.3320 O.2 215 GLN420 0.0000 + 1700 CB 6.9231 20.7923 20.3810 C.3 215 GLN420 0.0000 + 1701 CG 6.3931 20.1223 19.1140 C.3 215 GLN420 0.0000 + 1702 CD 6.3771 21.0453 17.9060 C.2 215 GLN420 0.0000 + 1703 OE1 7.0791 22.0593 17.8890 O.2 215 GLN420 0.0000 + 1704 NE2 5.6011 20.6933 16.8880 N.am 215 GLN420 0.0000 + 1705 N 4.3640 20.2453 21.9960 N.am 216 LEU421 0.0000 + 1706 CA 3.0560 19.6103 22.1210 C.3 216 LEU421 0.0000 + 1707 C 1.9580 20.5833 22.5890 C.2 216 LEU421 0.0000 + 1708 O 0.8380 20.5223 22.1030 O.2 216 LEU421 0.0000 + 1709 CB 3.1420 18.3952 23.0550 C.3 216 LEU421 0.0000 + 1710 CG 3.9730 17.2012 22.5640 C.3 216 LEU421 0.0000 + 1711 CD1 3.9850 16.1532 23.6720 C.3 216 LEU421 0.0000 + 1712 CD2 3.4190 16.6002 21.2750 C.3 216 LEU421 0.0000 + 1713 N 2.2830 21.4773 23.5240 N.am 217 LYS422 0.0000 + 1714 CA 1.2940 22.4643 23.9910 C.3 217 LYS422 0.0000 + 1715 C 0.8830 23.3573 22.8110 C.2 217 LYS422 0.0000 + 1716 O -0.2930 23.6373 22.6230 O.2 217 LYS422 0.0000 + 1717 CB 1.8570 23.3413 25.1210 C.3 217 LYS422 0.0000 + 1718 CG 2.0000 22.6913 26.5120 C.3 217 LYS422 0.0000 + 1719 CD 2.5720 23.7133 27.5190 C.3 217 LYS422 0.0000 + 1720 CE 3.1050 23.0833 28.8180 C.3 217 LYS422 0.0000 + 1721 NZ 3.8110 24.1043 29.6760 N.4 217 LYS422 1.0000 + 1722 N 1.8630 23.7913 22.0200 N.am 218 LEU423 0.0000 + 1723 CA 1.5860 24.6583 20.8650 C.3 218 LEU423 0.0000 + 1724 C 0.9350 23.9213 19.6860 C.2 218 LEU423 0.0000 + 1725 O -0.0110 24.4163 19.0930 O.2 218 LEU423 0.0000 + 1726 CB 2.8760 25.3483 20.3770 C.3 218 LEU423 0.0000 + 1727 CG 3.4810 26.5293 21.1530 C.3 218 LEU423 0.0000 + 1728 CD1 4.8431 26.8964 20.5670 C.3 218 LEU423 0.0000 + 1729 CD2 2.5290 27.7264 21.1130 C.3 218 LEU423 0.0000 + 1730 N 1.4410 22.7363 19.3620 N.am 219 ASN424 0.0000 + 1731 CA 0.9100 21.9843 18.2230 C.3 219 ASN424 0.0000 + 1732 C -0.3700 21.1933 18.4900 C.2 219 ASN424 0.0000 + 1733 O -1.1400 20.9193 17.5740 O.2 219 ASN424 0.0000 + 1734 CB 1.9780 21.0293 17.6980 C.3 219 ASN424 0.0000 + 1735 CG 1.9050 20.8513 16.2030 C.2 219 ASN424 0.0000 + 1736 OD1 2.4050 19.8743 15.6630 O.2 219 ASN424 0.0000 + 1737 ND2 1.2910 21.8143 15.5190 N.am 219 ASN424 0.0000 + 1738 N -0.5850 20.8213 19.7440 N.am 220 HIS425 0.0000 + 1739 CA -1.7760 20.0563 20.0990 C.3 220 HIS425 0.0000 + 1740 C -2.4450 20.6673 21.3440 C.2 220 HIS425 0.0000 + 1741 O -2.4440 20.0603 22.4160 O.2 220 HIS425 0.0000 + 1742 CB -1.3880 18.6012 20.3730 C.3 220 HIS425 0.0000 + 1743 CG -0.8430 17.8612 19.1800 C.2 220 HIS425 0.0000 + 1744 ND1 0.4820 17.9072 18.8130 N.pl3 220 HIS425 0.0000 + 1745 CD2 -1.4530 17.0012 18.3210 C.2 220 HIS425 0.0000 + 1746 CE1 0.6620 17.0982 17.7770 C.2 220 HIS425 0.0000 + 1747 NE2 -0.4900 16.5392 17.4630 N.2 220 HIS425 0.0000 + 1748 N -3.0400 21.8713 21.2100 N.am 221 PRO426 0.0000 + 1749 CA -3.7050 22.5743 22.3210 C.3 221 PRO426 0.0000 + 1750 C -4.8941 21.9183 23.0320 C.2 221 PRO426 0.0000 + 1751 O -5.1271 22.1863 24.2050 O.2 221 PRO426 0.0000 + 1752 CB -4.0810 23.9203 21.7020 C.3 221 PRO426 0.0000 + 1753 CG -4.3280 23.5673 20.2630 C.3 221 PRO426 0.0000 + 1754 CD -3.1590 22.6463 19.9610 C.3 221 PRO426 0.0000 + 1755 N -5.6401 21.0643 22.3390 N.am 222 GLU427 0.0000 + 1756 CA -6.8061 20.4123 22.9400 C.3 222 GLU427 0.0000 + 1757 C -6.5531 19.0252 23.5380 C.2 222 GLU427 0.0000 + 1758 O -7.3571 18.5292 24.3300 O.2 222 GLU427 0.0000 + 1759 CB -7.9341 20.3313 21.9070 C.3 222 GLU427 0.0000 + 1760 CG -8.8211 21.5793 21.8600 C.3 222 GLU427 0.0000 + 1761 CD -9.6011 21.7223 20.5510 C.ar 222 GLU427 0.0000 + 1762 OE1 -10.1821 20.7313 20.0670 O.co2 222 GLU427 0.0000 + 1763 OE2 -9.6361 22.8573 20.0100 O.co2 222 GLU427 0.0000 + 1764 N -5.4371 18.4062 23.1650 N.am 223 SER428 0.0000 + 1765 CA -5.1011 17.0692 23.6640 C.3 223 SER428 0.0000 + 1766 C -4.4900 17.1112 25.0620 C.2 223 SER428 0.0000 + 1767 O -3.3650 17.5842 25.2520 O.2 223 SER428 0.0000 + 1768 CB -4.1090 16.4092 22.7270 C.3 223 SER428 0.0000 + 1769 OG -2.8870 17.1162 22.7860 O.3 223 SER428 0.0000 + 1770 N -5.2231 16.5882 26.0330 N.am 224 SER429 0.0000 + 1771 CA -4.7581 16.5852 27.4130 C.3 224 SER429 0.0000 + 1772 C -3.7220 15.5092 27.7380 C.2 224 SER429 0.0000 + 1773 O -3.7410 14.4192 27.1780 O.2 224 SER429 0.0000 + 1774 CB -5.9621 16.4322 28.3430 C.3 224 SER429 0.0000 + 1775 OG -6.8941 15.5222 27.7880 O.3 224 SER429 0.0000 + 1776 N -2.8180 15.8462 28.6510 N.am 225 GLN430 0.0000 + 1777 CA -1.7870 14.9112 29.0890 C.3 225 GLN430 0.0000 + 1778 C -1.0210 14.2402 27.9310 C.2 225 GLN430 0.0000 + 1779 O -0.5690 13.1102 28.0660 O.2 225 GLN430 0.0000 + 1780 CB -2.4440 13.8292 29.9590 C.3 225 GLN430 0.0000 + 1781 CG -3.1010 14.3392 31.2451 C.3 225 GLN430 0.0000 + 1782 CD -2.0820 14.8562 32.2541 C.2 225 GLN430 0.0000 + 1783 OE1 -0.9460 14.3462 32.3181 O.2 225 GLN430 0.0000 + 1784 NE2 -2.4650 15.8462 33.0441 N.am 225 GLN430 0.0000 + 1785 N -0.8630 14.9332 26.8070 N.am 226 LEU431 0.0000 + 1786 CA -0.1670 14.3252 25.6730 C.3 226 LEU431 0.0000 + 1787 C 1.3200 14.0692 25.9740 C.2 226 LEU431 0.0000 + 1788 O 1.8550 13.0292 25.6060 O.2 226 LEU431 0.0000 + 1789 CB -0.3130 15.1952 24.4170 C.3 226 LEU431 0.0000 + 1790 CG 0.1610 14.6012 23.0810 C.3 226 LEU431 0.0000 + 1791 CD1 -0.5800 13.3012 22.7800 C.3 226 LEU431 0.0000 + 1792 CD2 -0.0680 15.6142 21.9480 C.3 226 LEU431 0.0000 + 1793 N 1.9650 15.0172 26.6490 N.am 227 PHE432 0.0000 + 1794 CA 3.3700 14.8832 26.9900 C.3 227 PHE432 0.0000 + 1795 C 3.5380 13.6112 27.8360 C.2 227 PHE432 0.0000 + 1796 O 4.3660 12.7552 27.5140 O.2 227 PHE432 0.0000 + 1797 CB 3.8410 16.1392 27.7390 C.3 227 PHE432 0.0000 + 1798 CG 5.3101 16.1552 28.0860 C.ar 227 PHE432 0.0000 + 1799 CD1 6.2961 16.1522 27.1120 C.ar 227 PHE432 0.0000 + 1800 CD2 5.6931 16.2262 29.4240 C.ar 227 PHE432 0.0000 + 1801 CE1 7.6531 16.2252 27.4610 C.ar 227 PHE432 0.0000 + 1802 CE2 7.0461 16.2982 29.7820 C.ar 227 PHE432 0.0000 + 1803 CZ 8.0241 16.2982 28.8000 C.ar 227 PHE432 0.0000 + 1804 N 2.7280 13.4712 28.8840 N.am 228 ALA433 0.0000 + 1805 CA 2.7860 12.2872 29.7450 C.3 228 ALA433 0.0000 + 1806 C 2.5030 10.9931 28.9710 C.2 228 ALA433 0.0000 + 1807 O 3.2260 10.0161 29.1180 O.2 228 ALA433 0.0000 + 1808 CB 1.8010 12.4262 30.8971 C.3 228 ALA433 0.0000 + 1809 N 1.4480 10.9911 28.1520 N.am 229 LYS434 0.0000 + 1810 CA 1.0980 9.8121 27.3490 C.3 229 LYS434 0.0000 + 1811 C 2.2330 9.4511 26.3700 C.2 229 LYS434 0.0000 + 1812 O 2.4170 8.2861 26.0320 O.2 229 LYS434 0.0000 + 1813 CB -0.1820 10.0491 26.5480 C.3 229 LYS434 0.0000 + 1814 CG -1.5170 10.1751 27.3160 C.3 229 LYS434 0.0000 + 1815 CD -2.5750 10.6181 26.2930 C.3 229 LYS434 0.0000 + 1816 CE -4.0020 10.7151 26.7930 C.3 229 LYS434 0.0000 + 1817 NZ -4.8721 10.8391 25.5830 N.4 229 LYS434 1.0000 + 1818 N 2.9780 10.4491 25.9010 N.am 230 LEU435 0.0000 + 1819 CA 4.0780 10.1981 24.9620 C.3 230 LEU435 0.0000 + 1820 C 5.2951 9.5991 25.6720 C.2 230 LEU435 0.0000 + 1821 O 5.8641 8.6081 25.2210 O.2 230 LEU435 0.0000 + 1822 CB 4.4780 11.4922 24.2310 C.3 230 LEU435 0.0000 + 1823 CG 5.5991 11.4071 23.1840 C.3 230 LEU435 0.0000 + 1824 CD1 5.3371 10.2211 22.2340 C.3 230 LEU435 0.0000 + 1825 CD2 5.7111 12.7402 22.4150 C.3 230 LEU435 0.0000 + 1826 N 5.6841 10.1911 26.7970 N.am 231 LEU436 0.0000 + 1827 CA 6.8381 9.6741 27.5330 C.3 231 LEU436 0.0000 + 1828 C 6.5811 8.2171 27.9570 C.2 231 LEU436 0.0000 + 1829 O 7.5091 7.4021 27.9700 O.2 231 LEU436 0.0000 + 1830 CB 7.1411 10.5661 28.7430 C.3 231 LEU436 0.0000 + 1831 CG 7.5851 11.9952 28.4040 C.3 231 LEU436 0.0000 + 1832 CD1 7.7101 12.7992 29.6880 C.3 231 LEU436 0.0000 + 1833 CD2 8.9181 11.9882 27.6490 C.3 231 LEU436 0.0000 + 1834 N 5.3211 7.9021 28.2730 N.am 232 GLN437 0.0000 + 1835 CA 4.9511 6.5421 28.6700 C.3 232 GLN437 0.0000 + 1836 C 5.3331 5.5411 27.5770 C.2 232 GLN437 0.0000 + 1837 O 5.7291 4.4151 27.8730 O.2 232 GLN437 0.0000 + 1838 CB 3.4360 6.4401 28.9280 C.3 232 GLN437 0.0000 + 1839 CG 2.9460 5.0251 29.3010 C.3 232 GLN437 0.0000 + 1840 CD 3.4810 4.5451 30.6521 C.2 232 GLN437 0.0000 + 1841 OE1 4.1920 3.5270 30.7361 O.2 232 GLN437 0.0000 + 1842 NE2 3.1410 5.2761 31.7151 N.am 232 GLN437 0.0000 + 1843 N 5.2071 5.9581 26.3170 N.am 233 LYS438 0.0000 + 1844 CA 5.5491 5.0761 25.2050 C.3 233 LYS438 0.0000 + 1845 C 7.0331 4.6731 25.1930 C.2 233 LYS438 0.0000 + 1846 O 7.4041 3.6670 24.5940 O.2 233 LYS438 0.0000 + 1847 CB 5.1691 5.7301 23.8630 C.3 233 LYS438 0.0000 + 1848 CG 3.6640 5.8961 23.6390 C.3 233 LYS438 0.0000 + 1849 CD 2.9040 4.5781 23.7540 C.3 233 LYS438 0.0000 + 1850 CE 1.3990 4.8291 23.6590 C.3 233 LYS438 0.0000 + 1851 NZ 0.5570 3.6480 24.0640 N.4 233 LYS438 1.0000 + 1852 N 7.8771 5.4471 25.8670 N.am 234 MET439 0.0000 + 1853 CA 9.2911 5.1041 25.9140 C.3 234 MET439 0.0000 + 1854 C 9.5061 3.8211 26.7150 C.2 234 MET439 0.0000 + 1855 O 10.4591 3.0840 26.4730 O.2 234 MET439 0.0000 + 1856 CB 10.0931 6.2501 26.5110 C.3 234 MET439 0.0000 + 1857 CG 10.2091 7.4171 25.5570 C.3 234 MET439 0.0000 + 1858 SD 11.0451 8.8201 26.2550 S.3 234 MET439 0.0000 + 1859 CE 12.7391 8.2781 26.2410 C.3 234 MET439 0.0000 + 1860 N 8.6121 3.5670 27.6670 N.am 235 THR440 0.0000 + 1861 CA 8.7091 2.3580 28.4740 C.3 235 THR440 0.0000 + 1862 C 8.1001 1.2160 27.6570 C.2 235 THR440 0.0000 + 1863 O 8.5571 0.0820 27.7300 O.2 235 THR440 0.0000 + 1864 CB 7.9571 2.4990 29.8090 C.3 235 THR440 0.0000 + 1865 OG1 6.5501 2.4620 29.5490 O.3 235 THR440 0.0000 + 1866 CG2 8.2931 3.8081 30.4691 C.3 235 THR440 0.0000 + 1867 N 7.0641 1.5280 26.8780 N.am 236 ASP441 0.0000 + 1868 CA 6.4611 0.5180 26.0060 C.3 236 ASP441 0.0000 + 1869 C 7.5341 0.0380 25.0280 C.2 236 ASP441 0.0000 + 1870 O 7.6631 -1.1550 24.7780 O.2 236 ASP441 0.0000 + 1871 CB 5.3091 1.0980 25.1870 C.3 236 ASP441 0.0000 + 1872 CG 4.0860 1.4300 26.0240 C.ar 236 ASP441 0.0000 + 1873 OD1 4.1080 1.2480 27.2570 O.co2 236 ASP441 0.0000 + 1874 OD2 3.0890 1.8740 25.4200 O.co2 236 ASP441 0.0000 + 1875 N 8.2831 0.9840 24.4650 N.am 237 LEU442 0.0000 + 1876 CA 9.3411 0.6610 23.5040 C.3 237 LEU442 0.0000 + 1877 C 10.3831 -0.3370 24.0520 C.2 237 LEU442 0.0000 + 1878 O 10.8301 -1.2220 23.3270 O.2 237 LEU442 0.0000 + 1879 CB 10.0521 1.9530 23.0290 C.3 237 LEU442 0.0000 + 1880 CG 9.7161 2.7130 21.7190 C.3 237 LEU442 0.0000 + 1881 CD1 8.9381 1.8440 20.7380 C.3 237 LEU442 0.0000 + 1882 CD2 8.9441 3.9601 22.0240 C.3 237 LEU442 0.0000 + 1883 N 10.7621 -0.1970 25.3240 N.am 238 ARG443 0.0000 + 1884 CA 11.7421 -1.1280 25.9030 C.3 238 ARG443 0.0000 + 1885 C 11.2201 -2.5740 25.7650 C.2 238 ARG443 0.0000 + 1886 O 11.9711 -3.4840 25.4280 O.2 238 ARG443 0.0000 + 1887 CB 12.0021 -0.8370 27.3980 C.3 238 ARG443 0.0000 + 1888 CG 12.6341 0.5300 27.7770 C.3 238 ARG443 0.0000 + 1889 CD 14.0162 0.7420 27.2040 C.3 238 ARG443 0.0000 + 1890 NE 14.6342 1.9900 27.6630 N.pl3 238 ARG443 1.0000 + 1891 CZ 15.2132 2.1510 28.8490 C.cat 238 ARG443 0.0000 + 1892 NH1 15.2582 1.1540 29.7260 N.pl3 238 ARG443 1.0000 + 1893 NH2 15.7942 3.3120 29.1320 N.pl3 238 ARG443 1.0000 + 1894 N 9.9241 -2.7580 26.0170 N.am 239 GLN444 0.0000 + 1895 CA 9.3031 -4.0811 25.9470 C.3 239 GLN444 0.0000 + 1896 C 9.2181 -4.6171 24.4860 C.2 239 GLN444 0.0000 + 1897 O 9.4051 -5.8091 24.2350 O.2 239 GLN444 0.0000 + 1898 CB 7.9311 -4.0291 26.6520 C.3 239 GLN444 0.0000 + 1899 CG 7.2101 -5.3831 26.8170 C.3 239 GLN444 0.0000 + 1900 CD 6.4071 -5.5131 28.1250 C.2 239 GLN444 0.0000 + 1901 OE1 5.9491 -4.5481 28.7140 O.2 239 GLN444 0.0000 + 1902 NE2 6.2201 -6.7671 28.5560 N.am 239 GLN444 0.0000 + 1903 N 8.9671 -3.7390 23.5220 N.am 240 ILE445 0.0000 + 1904 CA 8.9081 -4.1861 22.1360 C.3 240 ILE445 0.0000 + 1905 C 10.2951 -4.6371 21.6710 C.2 240 ILE445 0.0000 + 1906 O 10.4371 -5.6011 20.9200 O.2 240 ILE445 0.0000 + 1907 CB 8.4131 -3.0600 21.2230 C.3 240 ILE445 0.0000 + 1908 CG1 6.9221 -2.8410 21.4850 C.3 240 ILE445 0.0000 + 1909 CG2 8.7061 -3.3840 19.7500 C.3 240 ILE445 0.0000 + 1910 CD1 6.4481 -1.5040 21.0450 C.3 240 ILE445 0.0000 + 1911 N 11.3131 -3.9191 22.1320 N.am 241 VAL446 0.0000 + 1912 CA 12.6831 -4.2411 21.7930 C.3 241 VAL446 0.0000 + 1913 C 13.1171 -5.5841 22.4010 C.2 241 VAL446 0.0000 + 1914 O 13.5902 -6.4721 21.6790 O.2 241 VAL446 0.0000 + 1915 CB 13.6352 -3.1100 22.2440 C.3 241 VAL446 0.0000 + 1916 CG1 15.0712 -3.6040 22.2970 C.3 241 VAL446 0.0000 + 1917 CG2 13.5282 -1.9340 21.2760 C.3 241 VAL446 0.0000 + 1918 N 12.9511 -5.7391 23.7130 N.am 242 THR447 0.0000 + 1919 CA 13.3701 -6.9951 24.3580 C.3 242 THR447 0.0000 + 1920 C 12.6051 -8.2021 23.7940 C.2 242 THR447 0.0000 + 1921 O 13.1961 -9.2441 23.5230 O.2 242 THR447 0.0000 + 1922 CB 13.1951 -6.9281 25.8840 C.3 242 THR447 0.0000 + 1923 OG1 11.8151 -6.8061 26.2180 O.3 242 THR447 0.0000 + 1924 CG2 13.9512 -5.7341 26.4490 C.3 242 THR447 0.0000 + 1925 N 11.2961 -8.0331 23.6080 N.am 243 GLU448 0.0000 + 1926 CA 10.4521 -9.0941 23.0640 C.3 243 GLU448 0.0000 + 1927 C 10.9091 -9.4521 21.6300 C.2 243 GLU448 0.0000 + 1928 O 10.8841 -10.6151 21.2380 O.2 243 GLU448 0.0000 + 1929 CB 8.9811 -8.6351 23.1330 C.3 243 GLU448 0.0000 + 1930 CG 8.0221 -9.1771 22.0760 C.3 243 GLU448 0.0000 + 1931 CD 6.5451 -8.9011 22.4010 C.ar 243 GLU448 0.0000 + 1932 OE1 6.2581 -8.0841 23.3090 O.co2 243 GLU448 0.0000 + 1933 OE2 5.6701 -9.5061 21.7410 O.co2 243 GLU448 0.0000 + 1934 N 11.3521 -8.4561 20.8670 N.am 244 HIS449 0.0000 + 1935 CA 11.8241 -8.7041 19.5050 C.3 244 HIS449 0.0000 + 1936 C 13.1701 -9.4451 19.5460 C.2 244 HIS449 0.0000 + 1937 O 13.4451 -10.3061 18.7190 O.2 244 HIS449 0.0000 + 1938 CB 12.0221 -7.3841 18.7510 C.3 244 HIS449 0.0000 + 1939 CG 12.4941 -7.5561 17.3390 C.2 244 HIS449 0.0000 + 1940 ND1 11.6391 -7.8491 16.2960 N.pl3 244 HIS449 0.0000 + 1941 CD2 13.7312 -7.4621 16.7960 C.2 244 HIS449 0.0000 + 1942 CE1 12.3291 -7.9261 15.1720 C.2 244 HIS449 0.0000 + 1943 NE2 13.6002 -7.6951 15.4480 N.2 244 HIS449 0.0000 + 1944 N 13.9982 -9.0731 20.5160 N.am 245 VAL450 0.0000 + 1945 CA 15.2952 -9.7021 20.6970 C.3 245 VAL450 0.0000 + 1946 C 15.0792 -11.1871 21.0080 C.2 245 VAL450 0.0000 + 1947 O 15.7132 -12.0522 20.4120 O.2 245 VAL450 0.0000 + 1948 CB 16.1022 -9.0061 21.8390 C.3 245 VAL450 0.0000 + 1949 CG1 17.2162 -9.9041 22.3490 C.3 245 VAL450 0.0000 + 1950 CG2 16.7032 -7.6881 21.3340 C.3 245 VAL450 0.0000 + 1951 N 14.1652 -11.4602 21.9380 N.am 246 GLN451 0.0000 + 1952 CA 13.8552 -12.8352 22.3400 C.3 246 GLN451 0.0000 + 1953 C 13.3471 -13.6162 21.1210 C.2 246 GLN451 0.0000 + 1954 O 13.5902 -14.8072 20.9910 O.2 246 GLN451 0.0000 + 1955 CB 12.8091 -12.8502 23.4710 C.3 246 GLN451 0.0000 + 1956 CG 13.2131 -12.0682 24.7450 C.3 246 GLN451 0.0000 + 1957 CD 12.1361 -12.0552 25.8420 C.2 246 GLN451 0.0000 + 1958 OE1 10.9401 -12.1802 25.5650 O.2 246 GLN451 0.0000 + 1959 NE2 12.5681 -11.8782 27.0950 N.am 246 GLN451 0.0000 + 1960 N 12.6441 -12.9362 20.2220 N.am 247 LEU452 0.0000 + 1961 CA 12.1261 -13.6162 19.0420 C.3 247 LEU452 0.0000 + 1962 C 13.2431 -13.8862 18.0380 C.2 247 LEU452 0.0000 + 1963 O 13.2011 -14.8792 17.3210 O.2 247 LEU452 0.0000 + 1964 CB 11.0141 -12.7922 18.4020 C.3 247 LEU452 0.0000 + 1965 CG 9.5811 -13.3332 18.4220 C.3 247 LEU452 0.0000 + 1966 CD1 9.2841 -14.2202 19.6420 C.3 247 LEU452 0.0000 + 1967 CD2 8.6611 -12.1192 18.3850 C.3 247 LEU452 0.0000 + 1968 N 14.2332 -12.9952 17.9840 N.am 248 LEU453 0.0000 + 1969 CA 15.3592 -13.2122 17.0770 C.3 248 LEU453 0.0000 + 1970 C 16.1552 -14.3992 17.6260 C.2 248 LEU453 0.0000 + 1971 O 16.7202 -15.1712 16.8610 O.2 248 LEU453 0.0000 + 1972 CB 16.2432 -11.9592 16.9720 C.3 248 LEU453 0.0000 + 1973 CG 15.8462 -10.9161 15.9180 C.3 248 LEU453 0.0000 + 1974 CD1 16.7232 -9.6741 16.0240 C.3 248 LEU453 0.0000 + 1975 CD2 15.9662 -11.5332 14.5240 C.3 248 LEU453 0.0000 + 1976 N 16.1802 -14.5362 18.9540 N.am 249 GLN454 0.0000 + 1977 CA 16.9032 -15.6432 19.5930 C.3 249 GLN454 0.0000 + 1978 C 16.2652 -17.0032 19.2420 C.2 249 GLN454 0.0000 + 1979 O 16.9652 -17.9992 19.0840 O.2 249 GLN454 0.0000 + 1980 CB 16.9372 -15.4562 21.1150 C.3 249 GLN454 0.0000 + 1981 CG 18.0012 -14.4972 21.6320 C.3 249 GLN454 0.0000 + 1982 CD 17.9082 -14.2442 23.1340 C.2 249 GLN454 0.0000 + 1983 OE1 18.8042 -13.7122 23.7640 O.2 249 GLN454 0.0000 + 1984 NE2 16.7542 -14.6462 23.7130 N.am 249 GLN454 0.0000 + 1985 N 14.9412 -17.0272 19.1190 N.am 250 VAL455 0.0000 + 1986 CA 14.2422 -18.2562 18.7650 C.3 250 VAL455 0.0000 + 1987 C 14.6682 -18.6832 17.3660 C.2 250 VAL455 0.0000 + 1988 O 14.8582 -19.8663 17.1000 O.2 250 VAL455 0.0000 + 1989 CB 12.7141 -18.0582 18.7360 C.3 250 VAL455 0.0000 + 1990 CG1 12.0441 -19.2803 18.1260 C.3 250 VAL455 0.0000 + 1991 CG2 12.1981 -17.8092 20.1410 C.3 250 VAL455 0.0000 + 1992 N 14.8042 -17.7032 16.4770 N.am 251 ILE456 0.0000 + 1993 CA 15.2112 -17.9902 15.1110 C.3 251 ILE456 0.0000 + 1994 C 16.6192 -18.5792 15.1220 C.2 251 ILE456 0.0000 + 1995 O 16.8902 -19.5673 14.4440 O.2 251 ILE456 0.0000 + 1996 CB 15.1962 -16.7152 14.2370 C.3 251 ILE456 0.0000 + 1997 CG1 13.7622 -16.2142 14.0740 C.3 251 ILE456 0.0000 + 1998 CG2 15.7922 -17.0072 12.8690 C.3 251 ILE456 0.0000 + 1999 CD1 13.6402 -14.9882 13.1930 C.3 251 ILE456 0.0000 + 2000 N 17.4932 -17.9562 15.9120 N.am 252 LYS457 0.0000 + 2001 CA 18.8862 -18.3822 16.0440 C.3 252 LYS457 0.0000 + 2002 C 18.9672 -19.8613 16.4530 C.2 252 LYS457 0.0000 + 2003 O 19.7352 -20.6363 15.8900 O.2 252 LYS457 0.0000 + 2004 CB 19.6012 -17.4772 17.0730 C.3 252 LYS457 0.0000 + 2005 CG 21.1322 -17.6102 17.1430 C.3 252 LYS457 0.0000 + 2006 CD 21.8342 -16.3812 17.7930 C.3 252 LYS457 0.0000 + 2007 CE 21.6652 -16.3072 19.3210 C.3 252 LYS457 0.0000 + 2008 NZ 22.9663 -16.2102 20.0790 N.4 252 LYS457 1.0000 + 2009 N 18.1512 -20.2373 17.4330 N.am 253 LYS458 0.0000 + 2010 CA 18.1312 -21.6173 17.9160 C.3 253 LYS458 0.0000 + 2011 C 17.4582 -22.5493 16.9060 C.2 253 LYS458 0.0000 + 2012 O 17.9512 -23.6403 16.6270 O.2 253 LYS458 0.0000 + 2013 CB 17.3972 -21.6863 19.2610 C.3 253 LYS458 0.0000 + 2014 CG 18.1152 -21.0053 20.4280 C.3 253 LYS458 0.0000 + 2015 CD 17.2852 -21.0193 21.7160 C.3 253 LYS458 0.0000 + 2016 CE 18.1572 -20.7893 22.9520 C.3 253 LYS458 0.0000 + 2017 NZ 17.3482 -20.3093 24.1090 N.4 253 LYS458 1.0000 + 2018 N 16.3452 -22.1083 16.3440 N.am 254 THR459 0.0000 + 2019 CA 15.6142 -22.9663 15.4280 C.3 254 THR459 0.0000 + 2020 C 16.0252 -22.9963 13.9530 C.2 254 THR459 0.0000 + 2021 O 15.3752 -23.6463 13.1420 O.2 254 THR459 0.0000 + 2022 CB 14.1122 -22.6713 15.5590 C.3 254 THR459 0.0000 + 2023 OG1 13.8422 -21.3113 15.2340 O.3 254 THR459 0.0000 + 2024 CG2 13.6842 -22.9323 17.0040 C.3 254 THR459 0.0000 + 2025 N 17.1092 -22.3063 13.6120 N.am 255 GLU460 0.0000 + 2026 CA 17.6012 -22.3523 12.2310 C.3 255 GLU460 0.0000 + 2027 C 19.0942 -22.0703 12.1830 C.2 255 GLU460 0.0000 + 2028 O 19.5662 -20.9733 12.4920 O.2 255 GLU460 0.0000 + 2029 CB 16.8692 -21.3683 11.3230 C.3 255 GLU460 0.0000 + 2030 CG 15.5692 -20.8193 11.8700 C.3 255 GLU460 0.0000 + 2031 CD 14.3372 -21.4783 11.2820 C.ar 255 GLU460 0.0000 + 2032 OE1 14.3022 -21.6893 10.0520 O.co2 255 GLU460 0.0000 + 2033 OE2 13.3931 -21.7653 12.0500 O.co2 255 GLU460 0.0000 + 2034 N 19.8102 -23.1043 11.7840 N.am 256 THR461 0.0000 + 2035 CA 21.2432 -23.0833 11.6600 C.3 256 THR461 0.0000 + 2036 C 21.7832 -21.9513 10.8050 C.2 256 THR461 0.0000 + 2037 O 22.7863 -21.3343 11.1410 O.2 256 THR461 0.0000 + 2038 CB 21.6892 -24.4133 11.0810 C.3 256 THR461 0.0000 + 2039 OG1 20.5702 -25.0063 10.4110 O.3 256 THR461 0.0000 + 2040 CG2 22.1542 -25.3233 12.1990 C.3 256 THR461 0.0000 + 2041 N 21.1062 -21.6693 9.6950 N.am 257 ASP462 0.0000 + 2042 CA 21.5722 -20.5843 8.8330 C.3 257 ASP462 0.0000 + 2043 C 20.8452 -19.2863 9.1530 C.2 257 ASP462 0.0000 + 2044 O 20.1092 -18.7372 8.3170 O.2 257 ASP462 0.0000 + 2045 CB 21.4622 -20.9843 7.3730 C.3 257 ASP462 0.0000 + 2046 CG 20.0422 -21.2943 6.9450 C.ar 257 ASP462 0.0000 + 2047 OD1 19.2812 -21.8693 7.7530 O.co2 257 ASP462 0.0000 + 2048 OD2 19.7062 -20.9643 5.7880 O.co2 257 ASP462 0.0000 + 2049 N 21.0532 -18.7892 10.3790 N.am 258 MET463 0.0000 + 2050 CA 20.4522 -17.5452 10.8280 C.3 258 MET463 0.0000 + 2051 C 21.0352 -16.4362 9.9580 C.2 258 MET463 0.0000 + 2052 O 20.3302 -15.8532 9.1330 O.2 258 MET463 0.0000 + 2053 CB 20.8042 -17.3022 12.3110 C.3 258 MET463 0.0000 + 2054 CG 19.6292 -16.8462 13.1900 C.3 258 MET463 0.0000 + 2055 SD 19.2042 -15.0822 13.1200 S.3 258 MET463 0.0000 + 2056 CE 19.7472 -14.5132 14.7490 C.3 258 MET463 0.0000 + 2057 N 22.3292 -16.1722 10.1330 N.am 259 SER464 0.0000 + 2058 CA 23.0493 -15.1512 9.3690 C.3 259 SER464 0.0000 + 2059 C 22.4482 -13.7422 9.4800 C.2 259 SER464 0.0000 + 2060 O 21.6522 -13.3172 8.6410 O.2 259 SER464 0.0000 + 2061 CB 23.1513 -15.5652 7.8900 C.3 259 SER464 0.0000 + 2062 OG 21.8802 -15.6992 7.2740 O.3 259 SER464 0.0000 + 2063 N 22.8443 -13.0192 10.5200 N.am 260 LEU465 0.0000 + 2064 CA 22.3472 -11.6642 10.7270 C.3 260 LEU465 0.0000 + 2065 C 23.4533 -10.6831 10.3180 C.2 260 LEU465 0.0000 + 2066 O 24.6163 -10.8801 10.6550 O.2 260 LEU465 0.0000 + 2067 CB 21.9732 -11.4772 12.2010 C.3 260 LEU465 0.0000 + 2068 CG 20.7102 -10.7221 12.6190 C.3 260 LEU465 0.0000 + 2069 CD1 19.4622 -11.3271 11.9790 C.3 260 LEU465 0.0000 + 2070 CD2 20.6042 -10.7881 14.1360 C.3 260 LEU465 0.0000 + 2071 N 23.0823 -9.6461 9.5740 N.am 261 HIS466 0.0000 + 2072 CA 24.0433 -8.6451 9.1210 C.3 261 HIS466 0.0000 + 2073 C 24.9603 -8.1961 10.2760 C.2 261 HIS466 0.0000 + 2074 O 24.5043 -8.0181 11.4070 O.2 261 HIS466 0.0000 + 2075 CB 23.2893 -7.4521 8.5280 C.3 261 HIS466 0.0000 + 2076 CG 24.1833 -6.3481 8.0420 C.2 261 HIS466 0.0000 + 2077 ND1 24.3373 -6.0491 6.7100 N.pl3 261 HIS466 0.0000 + 2078 CD2 24.9993 -5.5021 8.7280 C.2 261 HIS466 0.0000 + 2079 CE1 25.2203 -5.0641 6.5980 C.2 261 HIS466 0.0000 + 2080 NE2 25.6353 -4.7191 7.8030 N.2 261 HIS466 0.0000 + 2081 N 26.2613 -7.9971 10.0010 N.am 262 PRO467 0.0000 + 2082 CA 27.2133 -7.5791 11.0360 C.3 262 PRO467 0.0000 + 2083 C 26.8423 -6.3901 11.9320 C.2 262 PRO467 0.0000 + 2084 O 27.0233 -6.4651 13.1490 O.2 262 PRO467 0.0000 + 2085 CB 28.5053 -7.3421 10.2470 C.3 262 PRO467 0.0000 + 2086 CG 28.0343 -7.0431 8.8800 C.3 262 PRO467 0.0000 + 2087 CD 26.9283 -8.0381 8.6900 C.3 262 PRO467 0.0000 + 2088 N 26.3363 -5.3061 11.3430 N.am 263 LEU468 0.0000 + 2089 CA 25.9663 -4.1371 12.1440 C.3 263 LEU468 0.0000 + 2090 C 24.8883 -4.5121 13.1720 C.2 263 LEU468 0.0000 + 2091 O 24.9373 -4.0821 14.3200 O.2 263 LEU468 0.0000 + 2092 CB 25.4663 -2.9870 11.2470 C.3 263 LEU468 0.0000 + 2093 CG 24.9723 -1.6860 11.9050 C.3 263 LEU468 0.0000 + 2094 CD1 26.0933 -0.9120 12.5810 C.3 263 LEU468 0.0000 + 2095 CD2 24.3403 -0.8140 10.8280 C.3 263 LEU468 0.0000 + 2096 N 23.9233 -5.3301 12.7650 N.am 264 LEU469 0.0000 + 2097 CA 22.8823 -5.7171 13.7090 C.3 264 LEU469 0.0000 + 2098 C 23.4513 -6.6771 14.7540 C.2 264 LEU469 0.0000 + 2099 O 22.9833 -6.6991 15.8820 O.2 264 LEU469 0.0000 + 2100 CB 21.6772 -6.3331 12.9850 C.3 264 LEU469 0.0000 + 2101 CG 20.9062 -5.4371 12.0050 C.3 264 LEU469 0.0000 + 2102 CD1 19.6072 -6.1301 11.6180 C.3 264 LEU469 0.0000 + 2103 CD2 20.5962 -4.0751 12.6270 C.3 264 LEU469 0.0000 + 2104 N 24.4583 -7.4631 14.3790 N.am 265 GLN470 0.0000 + 2105 CA 25.0683 -8.3801 15.3430 C.3 265 GLN470 0.0000 + 2106 C 25.8013 -7.5081 16.3580 C.2 265 GLN470 0.0000 + 2107 O 25.7293 -7.7301 17.5650 O.2 265 GLN470 0.0000 + 2108 CB 26.0803 -9.3131 14.6630 C.3 265 GLN470 0.0000 + 2109 CG 25.4743 -10.4991 13.9310 C.3 265 GLN470 0.0000 + 2110 CD 26.5353 -11.4202 13.3420 C.2 265 GLN470 0.0000 + 2111 OE1 27.4183 -11.9082 14.0530 O.2 265 GLN470 0.0000 + 2112 NE2 26.4543 -11.6602 12.0390 N.am 265 GLN470 0.0000 + 2113 N 26.4943 -6.5051 15.8360 N.am 266 GLU471 0.0000 + 2114 CA 27.2403 -5.5721 16.6640 C.3 266 GLU471 0.0000 + 2115 C 26.3153 -4.9111 17.6950 C.2 266 GLU471 0.0000 + 2116 O 26.6213 -4.8491 18.8870 O.2 266 GLU471 0.0000 + 2117 CB 27.8673 -4.5151 15.7500 C.3 266 GLU471 0.0000 + 2118 CG 28.7783 -3.5120 16.4060 C.3 266 GLU471 0.0000 + 2119 CD 29.4153 -2.5950 15.3660 C.ar 266 GLU471 0.0000 + 2120 OE1 30.0553 -3.1270 14.4290 O.co2 266 GLU471 0.0000 + 2121 OE2 29.2783 -1.3550 15.4770 O.co2 266 GLU471 0.0000 + 2122 N 25.1633 -4.4471 17.2350 N.am 267 ILE472 0.0000 + 2123 CA 24.2343 -3.7880 18.1390 C.3 267 ILE472 0.0000 + 2124 C 23.6453 -4.7391 19.1810 C.2 267 ILE472 0.0000 + 2125 O 23.6123 -4.4141 20.3680 O.2 267 ILE472 0.0000 + 2126 CB 23.1273 -3.0830 17.3220 C.3 267 ILE472 0.0000 + 2127 CG1 23.7583 -1.9340 16.5310 C.3 267 ILE472 0.0000 + 2128 CG2 22.0122 -2.5820 18.2460 C.3 267 ILE472 0.0000 + 2129 CD1 22.9003 -1.4160 15.4070 C.3 267 ILE472 0.0000 + 2130 N 23.2033 -5.9121 18.7420 N.am 268 TYR473 0.0000 + 2131 CA 22.6173 -6.8741 19.6730 C.3 268 TYR473 0.0000 + 2132 C 23.5763 -7.5541 20.6370 C.2 268 TYR473 0.0000 + 2133 O 23.1403 -8.0881 21.6560 O.2 268 TYR473 0.0000 + 2134 CB 21.8542 -7.9561 18.9150 C.3 268 TYR473 0.0000 + 2135 CG 20.5312 -7.4711 18.4170 C.ar 268 TYR473 0.0000 + 2136 CD1 19.6372 -6.8331 19.2760 C.ar 268 TYR473 0.0000 + 2137 CD2 20.1732 -7.6301 17.0810 C.ar 268 TYR473 0.0000 + 2138 CE1 18.4182 -6.3641 18.8210 C.ar 268 TYR473 0.0000 + 2139 CE2 18.9542 -7.1591 16.6140 C.ar 268 TYR473 0.0000 + 2140 CZ 18.0872 -6.5301 17.4880 C.ar 268 TYR473 0.0000 + 2141 OH 16.8982 -6.0571 17.0150 O.3 268 TYR473 0.0000 + 2142 N 24.8683 -7.5391 20.3280 N.am 269 LYS474 0.0000 + 2143 CA 25.8173 -8.1841 21.2230 C.3 269 LYS474 0.0000 + 2144 C 25.8623 -7.4551 22.5600 C.2 269 LYS474 0.0000 + 2145 O 26.2513 -6.2961 22.6330 O.2 269 LYS474 0.0000 + 2146 CB 27.2223 -8.2291 20.6120 C.3 269 LYS474 0.0000 + 2147 CG 28.1503 -9.1471 21.3920 C.3 269 LYS474 0.0000 + 2148 CD 29.4313 -9.4891 20.6440 C.3 269 LYS474 0.0000 + 2149 CE 30.3643 -8.2961 20.5310 C.3 269 LYS474 0.0000 + 2150 NZ 31.6914 -8.7051 19.9730 N.4 269 LYS474 1.0000 + 2151 N 25.4383 -8.1641 23.6010 N.am 270 ASP475 0.0000 + 2152 CA 25.4083 -7.6121 24.9530 C.3 270 ASP475 0.0000 + 2153 C 24.5103 -6.3921 25.0860 C.2 270 ASP475 0.0000 + 2154 O 24.9253 -5.3671 25.6200 O.2 270 ASP475 0.0000 + 2155 CB 26.8233 -7.2601 25.4090 C.3 270 ASP475 0.0000 + 2156 CG 27.6643 -8.4861 25.6260 C.ar 270 ASP475 0.0000 + 2157 OD1 27.2333 -9.3761 26.3770 O.co2 270 ASP475 0.0000 + 2158 OD2 28.7673 -8.5551 25.0390 O.co2 270 ASP475 0.0000 + 2159 N 23.2763 -6.5151 24.6120 N.am 271 LEU476 0.0000 + 2160 CA 22.3082 -5.4261 24.6860 C.3 271 LEU476 0.0000 + 2161 C 21.3742 -5.6171 25.9000 C.2 271 LEU476 0.0000 + 2162 O 21.8442 -5.7841 27.0240 O.2 271 LEU476 0.0000 + 2163 CB 21.5002 -5.3721 23.3810 C.3 271 LEU476 0.0000 + 2164 CG 20.5422 -4.2091 23.1370 C.3 271 LEU476 0.0000 + 2165 CD1 21.2572 -3.0240 22.5060 C.3 271 LEU476 0.0000 + 2166 CD2 19.4482 -4.6891 22.2130 C.3 271 LEU476 0.0000 + 2167 N 20.0602 -5.5841 25.6750 N.am 272 TYR477 0.0000 + 2168 CA 19.0832 -5.7581 26.7590 C.3 272 TYR477 0.0000 + 2169 C 17.7462 -6.2761 26.2300 C.2 272 TYR477 0.0000 + 2170 O 17.6662 -6.5801 25.0180 O.2 272 TYR477 0.0000 + 2171 CB 18.8512 -4.4301 27.5060 C.3 272 TYR477 0.0000 + 2172 CG 18.0352 -3.3950 26.7510 C.ar 272 TYR477 0.0000 + 2173 CD1 17.7212 -3.5660 25.4010 C.ar 272 TYR477 0.0000 + 2174 CD2 17.5992 -2.2280 27.3820 C.ar 272 TYR477 0.0000 + 2175 CE1 16.9972 -2.6070 24.6980 C.ar 272 TYR477 0.0000 + 2176 CE2 16.8722 -1.2560 26.6830 C.ar 272 TYR477 0.0000 + 2177 CZ 16.5752 -1.4540 25.3400 C.ar 272 TYR477 0.0000 + 2178 OH 15.8662 -0.5090 24.6300 O.3 272 TYR477 0.0000 + 2179 OXT 16.7922 -6.3611 27.0320 O.3 272 TYR477 0.0000 + 2180 N 33.6934 -5.5581 22.9640 N.3 273 GLU685 0.0000 + 2181 CA 32.5684 -4.8601 22.2800 C.3 273 GLU685 0.0000 + 2182 C 33.0114 -4.2181 20.9640 C.2 273 GLU685 0.0000 + 2183 O 32.5514 -4.6051 19.8840 O.2 273 GLU685 0.0000 + 2184 CB 31.9684 -3.7960 23.2050 C.3 273 GLU685 0.0000 + 2185 CG 32.9844 -2.9680 23.9870 C.3 273 GLU685 0.0000 + 2186 CD 33.4284 -3.6400 25.2760 C.ar 273 GLU685 0.0000 + 2187 OE1 34.1154 -4.6841 25.2140 O.co2 273 GLU685 0.0000 + 2188 OE2 33.0804 -3.1190 26.3580 O.co2 273 GLU685 0.0000 + 2189 N 33.8984 -3.2330 21.0640 N.am 274 ARG686 0.0000 + 2190 CA 34.4254 -2.5390 19.8940 C.3 274 ARG686 0.0000 + 2191 C 33.3884 -1.6910 19.1600 C.2 274 ARG686 0.0000 + 2192 O 33.4874 -0.4670 19.1460 O.2 274 ARG686 0.0000 + 2193 CB 35.0404 -3.5490 18.9160 C.3 274 ARG686 0.0000 + 2194 CG 35.7434 -2.9280 17.7100 C.3 274 ARG686 0.0000 + 2195 CD 37.0684 -2.2610 18.0920 C.3 274 ARG686 0.0000 + 2196 NE 36.8994 -1.1550 19.0330 N.pl3 274 ARG686 1.0000 + 2197 CZ 36.2454 -0.0300 18.7620 C.cat 274 ARG686 0.0000 + 2198 NH1 35.6934 0.1500 17.5670 N.pl3 274 ARG686 1.0000 + 2199 NH2 36.1394 0.9120 19.6890 N.pl3 274 ARG686 1.0000 + 2200 N 32.3954 -2.3420 18.5570 N.am 275 HIS687 0.0000 + 2201 CA 31.3633 -1.6380 17.7920 C.3 275 HIS687 0.0000 + 2202 C 32.0364 -0.9140 16.6220 C.2 275 HIS687 0.0000 + 2203 O 31.8764 0.2920 16.4420 O.2 275 HIS687 0.0000 + 2204 CB 30.6143 -0.6230 18.6680 C.3 275 HIS687 0.0000 + 2205 CG 29.8763 -1.2350 19.8200 C.2 275 HIS687 0.0000 + 2206 ND1 30.4723 -1.4910 21.0370 N.pl3 275 HIS687 0.0000 + 2207 CD2 28.5893 -1.6370 19.9410 C.2 275 HIS687 0.0000 + 2208 CE1 29.5833 -2.0220 21.8570 C.2 275 HIS687 0.0000 + 2209 NE2 28.4333 -2.1230 21.2160 N.2 275 HIS687 0.0000 + 2210 N 32.7864 -1.6760 15.8340 N.am 276 LYS688 0.0000 + 2211 CA 33.5214 -1.1600 14.6900 C.3 276 LYS688 0.0000 + 2212 C 32.7324 -0.2400 13.7620 C.2 276 LYS688 0.0000 + 2213 O 33.0554 0.9430 13.6330 O.2 276 LYS688 0.0000 + 2214 CB 34.1024 -2.3240 13.8890 C.3 276 LYS688 0.0000 + 2215 N 31.7054 -0.7740 13.1110 N.am 277 ILE689 0.0000 + 2216 CA 30.9223 0.0330 12.1810 C.3 277 ILE689 0.0000 + 2217 C 30.2003 1.2260 12.8130 C.2 277 ILE689 0.0000 + 2218 O 30.1883 2.3100 12.2290 O.2 277 ILE689 0.0000 + 2219 CB 29.9113 -0.8330 11.3960 C.3 277 ILE689 0.0000 + 2220 CG1 29.1363 0.0420 10.4070 C.3 277 ILE689 0.0000 + 2221 CG2 28.9983 -1.5520 12.3520 C.3 277 ILE689 0.0000 + 2222 CD1 28.2463 -0.7330 9.4520 C.3 277 ILE689 0.0000 + 2223 N 29.5953 1.0440 13.9870 N.am 278 LEU690 0.0000 + 2224 CA 28.9253 2.1670 14.6330 C.3 278 LEU690 0.0000 + 2225 C 29.9413 3.2980 14.7310 C.2 278 LEU690 0.0000 + 2226 O 29.6193 4.4581 14.4800 O.2 278 LEU690 0.0000 + 2227 CB 28.4223 1.7920 16.0310 C.3 278 LEU690 0.0000 + 2228 CG 27.0883 1.0370 16.1330 C.3 278 LEU690 0.0000 + 2229 CD1 26.7673 0.7800 17.5970 C.3 278 LEU690 0.0000 + 2230 CD2 25.9693 1.8480 15.4830 C.3 278 LEU690 0.0000 + 2231 N 31.1753 2.9440 15.0830 N.am 279 HIS691 0.0000 + 2232 CA 32.2624 3.9151 15.1920 C.3 279 HIS691 0.0000 + 2233 C 32.4704 4.5981 13.8460 C.2 279 HIS691 0.0000 + 2234 O 32.5344 5.8241 13.7630 O.2 279 HIS691 0.0000 + 2235 CB 33.5594 3.2210 15.6080 C.3 279 HIS691 0.0000 + 2236 CG 33.7574 3.1370 17.0890 C.2 279 HIS691 0.0000 + 2237 ND1 34.2374 4.1911 17.8370 N.pl3 279 HIS691 0.0000 + 2238 CD2 33.5314 2.1280 17.9640 C.2 279 HIS691 0.0000 + 2239 CE1 34.3004 3.8351 19.1070 C.2 279 HIS691 0.0000 + 2240 NE2 33.8764 2.5880 19.2120 N.2 279 HIS691 0.0000 + 2241 N 32.5684 3.7890 12.7950 N.am 280 ARG692 0.0000 + 2242 CA 32.7724 4.2961 11.4440 C.3 280 ARG692 0.0000 + 2243 C 31.6344 5.2231 11.0310 C.2 280 ARG692 0.0000 + 2244 O 31.8724 6.2801 10.4460 O.2 280 ARG692 0.0000 + 2245 CB 32.8654 3.1350 10.4510 C.3 280 ARG692 0.0000 + 2246 CG 33.3174 3.5390 9.0570 C.3 280 ARG692 0.0000 + 2247 CD 33.0374 2.4270 8.0560 C.3 280 ARG692 0.0000 + 2248 NE 31.6104 2.3220 7.7530 N.pl3 280 ARG692 1.0000 + 2249 CZ 31.0223 1.2360 7.2580 C.cat 280 ARG692 0.0000 + 2250 NH1 31.7334 0.1410 7.0060 N.pl3 280 ARG692 1.0000 + 2251 NH2 29.7163 1.2420 7.0170 N.pl3 280 ARG692 1.0000 + 2252 N 30.4013 4.8261 11.3420 N.am 281 LEU693 0.0000 + 2253 CA 29.2343 5.6271 10.9980 C.3 281 LEU693 0.0000 + 2254 C 29.2733 6.9971 11.6710 C.2 281 LEU693 0.0000 + 2255 O 28.9113 8.0011 11.0620 O.2 281 LEU693 0.0000 + 2256 CB 27.9543 4.8801 11.3800 C.3 281 LEU693 0.0000 + 2257 CG 27.7603 3.5380 10.6680 C.3 281 LEU693 0.0000 + 2258 CD1 26.4323 2.9190 11.0620 C.3 281 LEU693 0.0000 + 2259 CD2 27.8183 3.7530 9.1660 C.3 281 LEU693 0.0000 + 2260 N 29.7123 7.0351 12.9250 N.am 282 LEU694 0.0000 + 2261 CA 29.8193 8.2891 13.6670 C.3 282 LEU694 0.0000 + 2262 C 30.9823 9.1151 13.1230 C.2 282 LEU694 0.0000 + 2263 O 30.8813 10.3311 12.9600 O.2 282 LEU694 0.0000 + 2264 CB 30.0543 8.0031 15.1500 C.3 282 LEU694 0.0000 + 2265 CG 28.8563 7.5771 15.9960 C.3 282 LEU694 0.0000 + 2266 CD1 29.3403 6.9761 17.3000 C.3 282 LEU694 0.0000 + 2267 CD2 27.9643 8.7821 16.2470 C.3 282 LEU694 0.0000 + 2268 N 32.0884 8.4311 12.8470 N.am 283 GLN695 0.0000 + 2269 CA 33.2964 9.0551 12.3220 C.3 283 GLN695 0.0000 + 2270 C 33.1024 9.7571 10.9850 C.2 283 GLN695 0.0000 + 2271 O 33.3224 10.9631 10.8680 O.2 283 GLN695 0.0000 + 2272 CB 34.3954 8.0031 12.1690 C.3 283 GLN695 0.0000 + 2273 CG 35.3904 7.9711 13.3040 C.3 283 GLN695 0.0000 + 2274 CD 36.2514 9.2151 13.3380 C.2 283 GLN695 0.0000 + 2275 OE1 37.1794 9.3161 14.1400 O.2 283 GLN695 0.0000 + 2276 NE2 35.9524 10.1711 12.4610 N.am 283 GLN695 0.0000 + 2277 N 32.6934 8.9931 9.9780 N.am 284 GLU696 0.0000 + 2278 CA 32.4984 9.5281 8.6330 C.3 284 GLU696 0.0000 + 2279 C 31.0323 9.5601 8.2010 C.2 284 GLU696 0.0000 + 2280 O 30.4743 10.6271 7.9270 O.2 284 GLU696 0.0000 + 2281 CB 33.3034 8.6881 7.6400 C.3 284 GLU696 0.0000 + 2282 CG 34.7454 8.4641 8.0680 C.3 284 GLU696 0.0000 + 2283 CD 35.4254 7.3571 7.2880 C.ar 284 GLU696 0.0000 + 2284 OE1 35.5614 7.4911 6.0520 O.co2 284 GLU696 0.0000 + 2285 OE2 35.8234 6.3511 7.9150 O.co2 284 GLU696 0.0000 + 2286 N 30.4233 8.3811 8.1370 N.am 285 GLY697 0.0000 + 2287 CA 29.0373 8.2701 7.7250 C.3 285 GLY697 0.0000 + 2288 C 28.8953 7.0771 6.8020 C.2 285 GLY697 0.0000 + 2289 O 29.3533 5.9831 7.1260 O.2 285 GLY697 0.0000 + 2290 N 28.2723 7.2831 5.6460 N.am 286 SER698 0.0000 + 2291 CA 28.0903 6.2021 4.6820 C.3 286 SER698 0.0000 + 2292 C 28.2233 6.6871 3.2370 C.2 286 SER698 0.0000 + 2293 O 27.8793 7.8271 2.9180 O.2 286 SER698 0.0000 + 2294 CB 26.7243 5.5341 4.8890 C.3 286 SER698 0.0000 + 2295 OG 25.6753 6.4871 4.9280 O.3 286 SER698 0.0000 + 2296 N 28.7443 5.8241 2.3470 N.am 287 PRO699 0.0000 + 2297 CA 28.9313 6.1431 0.9260 C.3 287 PRO699 0.0000 + 2298 C 27.6143 6.4511 0.2110 C.2 287 PRO699 0.0000 + 2299 O 26.5733 6.6191 0.8480 O.2 287 PRO699 0.0000 + 2300 CB 29.6033 4.8851 0.3770 C.3 287 PRO699 0.0000 + 2301 CG 30.3843 4.3851 1.5560 C.3 287 PRO699 0.0000 + 2302 CD 29.3853 4.5381 2.6790 C.3 287 PRO699 0.0000 + 2303 N 27.6693 6.5201 -1.1160 N.am 288 SER700 0.0000 + 2304 CA 26.4843 6.8041 -1.9190 C.3 288 SER700 0.0000 + 2305 C 25.7033 5.5261 -2.2280 C.3 288 SER700 0.0000 + 2306 O 25.4393 5.2661 -3.4220 O.3 288 SER700 0.0000 + 2307 CB 26.8893 7.4981 -3.2260 C.3 288 SER700 0.0000 + 2308 OG 27.8213 6.7201 -3.9610 O.3 288 SER700 0.0000 + 2309 H1 14.5074 26.7448 29.9310 H 1 PRO206 0.0000 + 2310 H2 16.1208 26.7490 30.3107 H 1 PRO206 0.0000 + 2311 HA 16.5118 28.6419 28.8883 H 1 PRO206 0.0000 + 2312 HB1 15.0769 26.3244 27.5436 H 1 PRO206 0.0000 + 2313 HB2 16.1587 27.4818 26.7358 H 1 PRO206 0.0000 + 2314 HB3 16.8004 26.3826 27.9777 H 1 PRO206 0.0000 + 2315 H 15.7575 30.1469 27.3786 H 2 GLU207 0.0000 + 2316 HA 13.0554 31.1094 27.8861 H 2 GLU207 0.0000 + 2317 HB1 15.5203 32.0258 26.6206 H 2 GLU207 0.0000 + 2318 HB2 14.2280 32.9585 27.4095 H 2 GLU207 0.0000 + 2319 HG1 13.9719 31.9853 24.5672 H 2 GLU207 0.0000 + 2320 HG2 14.8169 33.4969 24.9714 H 2 GLU207 0.0000 + 2321 H 11.3054 31.1185 26.4758 H 3 SER208 0.0000 + 2322 HA 10.7948 28.8336 25.0052 H 3 SER208 0.0000 + 2323 HB1 9.0430 30.2460 23.8007 H 3 SER208 0.0000 + 2324 HB2 9.6651 31.6211 24.7413 H 3 SER208 0.0000 + 2325 HG 9.2291 30.3975 26.6702 H 3 SER208 0.0000 + 2326 HA 12.1357 31.1084 21.0246 H 4 ALA209 0.0000 + 2327 H 12.4032 31.7533 23.8043 H 4 ALA209 0.0000 + 2328 HB1 14.2900 32.7271 22.4409 H 4 ALA209 0.0000 + 2329 HB2 13.9944 32.7091 20.6874 H 4 ALA209 0.0000 + 2330 HB3 12.7599 33.3584 21.7906 H 4 ALA209 0.0000 + 2331 H 14.5879 30.2517 23.4761 H 5 ASP210 0.0000 + 2332 HA 16.3754 29.0260 21.5693 H 5 ASP210 0.0000 + 2333 HB1 17.3131 27.8635 23.5850 H 5 ASP210 0.0000 + 2334 HB2 16.0122 28.5991 24.5490 H 5 ASP210 0.0000 + 2335 H 13.6895 27.8404 23.5670 H 6 LEU211 0.0000 + 2336 HA 14.0583 25.0688 22.8878 H 6 LEU211 0.0000 + 2337 HB1 11.7225 24.8108 23.6587 H 6 LEU211 0.0000 + 2338 HB2 11.5857 26.5812 23.7557 H 6 LEU211 0.0000 + 2339 HG 13.3368 26.5967 25.4938 H 6 LEU211 0.0000 + 2340 HD11 10.9320 24.8105 25.9837 H 6 LEU211 0.0000 + 2341 HD12 11.8602 25.6583 27.2415 H 6 LEU211 0.0000 + 2342 HD13 10.9536 26.5882 26.0267 H 6 LEU211 0.0000 + 2343 HA 10.8514 26.0634 19.5117 H 7 ARG212 0.0000 + 2344 HD21 14.5161 24.5202 24.8858 H 6 LEU211 0.0000 + 2345 HD22 13.9852 24.4800 26.5825 H 6 LEU211 0.0000 + 2346 HD23 13.0871 23.5681 25.3480 H 6 LEU211 0.0000 + 2347 H 12.2081 27.7395 21.4398 H 7 ARG212 0.0000 + 2348 HB1 10.4960 28.2766 18.3234 H 7 ARG212 0.0000 + 2349 HB2 11.4226 29.0335 19.6390 H 7 ARG212 0.0000 + 2350 HG1 9.2962 29.3671 20.3965 H 7 ARG212 0.0000 + 2351 HG2 9.6483 27.7943 21.1480 H 7 ARG212 0.0000 + 2352 HD1 8.4394 27.8570 18.4059 H 7 ARG212 0.0000 + 2353 HD2 7.4040 28.2032 19.8096 H 7 ARG212 0.0000 + 2354 HA 14.4994 27.3946 16.7875 H 8 ALA213 0.0000 + 2355 HE 8.4442 25.9212 20.6353 H 7 ARG212 0.0000 + 2356 HH11 6.9875 25.1313 16.9495 H 7 ARG212 0.0000 + 2357 HH12 7.4162 26.7842 17.3680 H 7 ARG212 0.0000 + 2358 HH21 7.2280 23.4539 18.4971 H 7 ARG212 0.0000 + 2359 HH22 7.8421 23.8196 20.1033 H 7 ARG212 0.0000 + 2360 H 13.9957 27.6334 19.6491 H 8 ALA213 0.0000 + 2361 HA 16.9082 23.5489 18.5477 H 9 LEU214 0.0000 + 2362 HB1 16.4217 27.7218 19.1247 H 8 ALA213 0.0000 + 2363 HB2 16.8294 27.9220 17.4053 H 8 ALA213 0.0000 + 2364 HB3 15.6940 29.0458 18.1866 H 8 ALA213 0.0000 + 2365 H 15.3566 25.5750 19.7583 H 9 LEU214 0.0000 + 2366 HB1 14.9016 23.1657 20.7736 H 9 LEU214 0.0000 + 2367 HB2 16.4748 23.9646 20.9958 H 9 LEU214 0.0000 + 2368 HG 15.9546 21.0480 20.4343 H 9 LEU214 0.0000 + 2369 HD11 18.5974 22.5296 20.6916 H 9 LEU214 0.0000 + 2370 HD12 18.3986 20.7652 20.5926 H 9 LEU214 0.0000 + 2371 HD13 17.9569 21.7889 19.2071 H 9 LEU214 0.0000 + 2372 HD21 15.5484 21.8021 22.7366 H 9 LEU214 0.0000 + 2373 HD22 17.0125 20.7957 22.6585 H 9 LEU214 0.0000 + 2374 HD23 17.1546 22.5640 22.7833 H 9 LEU214 0.0000 + 2375 H 13.3560 23.6715 19.1292 H 10 ALA215 0.0000 + 2376 HA 12.7231 21.1842 17.9629 H 10 ALA215 0.0000 + 2377 HB1 11.0512 23.7069 18.1022 H 10 ALA215 0.0000 + 2378 HB2 10.4347 22.0762 17.7516 H 10 ALA215 0.0000 + 2379 HB3 11.1568 22.4319 19.3373 H 10 ALA215 0.0000 + 2380 H 13.0655 24.3773 16.3794 H 11 LYS216 0.0000 + 2381 HA 12.0797 23.3561 13.8394 H 11 LYS216 0.0000 + 2382 HB1 13.8113 25.7866 14.3707 H 11 LYS216 0.0000 + 2383 HB2 12.0371 25.7642 14.4902 H 11 LYS216 0.0000 + 2384 HG1 13.6679 25.2145 11.9948 H 11 LYS216 0.0000 + 2385 HG2 12.7684 26.7053 12.3563 H 11 LYS216 0.0000 + 2386 HD1 10.6573 25.4157 12.4083 H 11 LYS216 0.0000 + 2387 HD2 11.5590 23.9282 12.0388 H 11 LYS216 0.0000 + 2388 HE1 11.3211 26.3802 10.2596 H 11 LYS216 0.0000 + 2389 HE2 10.5166 24.8135 10.0128 H 11 LYS216 0.0000 + 2390 HZ1 12.6877 23.8001 9.8050 H 11 LYS216 0.0000 + 2391 HZ2 12.5098 25.0086 8.6847 H 11 LYS216 0.0000 + 2392 HZ3 13.4374 25.2603 10.0350 H 11 LYS216 0.0000 + 2393 H 15.2260 23.7816 15.4020 H 12 HIS217 0.0000 + 2394 HA 16.8534 23.1674 13.1328 H 12 HIS217 0.0000 + 2395 HB1 17.3058 22.7726 16.1089 H 12 HIS217 0.0000 + 2396 HB2 17.8535 24.1327 15.1027 H 12 HIS217 0.0000 + 2397 HA 16.6276 18.6785 14.6969 H 13 LEU218 0.0000 + 2398 HD1 19.8144 23.6586 13.4135 H 12 HIS217 0.0000 + 2399 HD2 18.9753 20.5493 16.1016 H 12 HIS217 0.0000 + 2400 HE1 21.7970 22.0668 13.2939 H 12 HIS217 0.0000 + 2401 H 15.3204 21.1100 15.6128 H 13 LEU218 0.0000 + 2402 HB1 14.9219 17.5386 16.1057 H 13 LEU218 0.0000 + 2403 HB2 14.1157 19.1034 16.3585 H 13 LEU218 0.0000 + 2404 HA 12.3569 18.2470 12.5627 H 14 TYR219 0.0000 + 2405 HG 16.1321 19.9380 17.5062 H 13 LEU218 0.0000 + 2406 HD11 15.0502 17.3205 18.6156 H 13 LEU218 0.0000 + 2407 HD12 15.8893 18.5771 19.5533 H 13 LEU218 0.0000 + 2408 HD13 14.3107 18.9258 18.8123 H 13 LEU218 0.0000 + 2409 HD21 17.7783 18.5522 16.3465 H 13 LEU218 0.0000 + 2410 HD22 17.9131 18.3417 18.1072 H 13 LEU218 0.0000 + 2411 HD23 17.1170 17.0943 17.1209 H 13 LEU218 0.0000 + 2412 H 13.5497 20.3509 14.0705 H 14 TYR219 0.0000 + 2413 HB1 12.0681 21.2615 12.3361 H 14 TYR219 0.0000 + 2414 HB2 11.0478 20.1550 13.2833 H 14 TYR219 0.0000 + 2415 HD1 9.7377 18.3344 11.9586 H 14 TYR219 0.0000 + 2416 HA 14.3506 20.3956 8.7557 H 15 ASP220 0.0000 + 2417 HD2 11.5280 21.7735 10.1203 H 14 TYR219 0.0000 + 2418 HE1 8.3166 18.0003 9.9597 H 14 TYR219 0.0000 + 2419 HE2 10.1104 21.4364 8.1153 H 14 TYR219 0.0000 + 2420 HH 7.3929 19.5947 8.0539 H 14 TYR219 0.0000 + 2421 H 14.3712 21.0563 11.5203 H 15 ASP220 0.0000 + 2422 HA 18.3444 17.9795 9.3548 H 16 SER221 0.0000 + 2423 HB1 16.5054 21.6875 8.6356 H 15 ASP220 0.0000 + 2424 HB2 16.4566 21.8152 10.4087 H 15 ASP220 0.0000 + 2425 H 16.7318 19.3901 11.2881 H 16 SER221 0.0000 + 2426 HB1 19.1349 18.7266 11.6156 H 16 SER221 0.0000 + 2427 HB2 19.5048 17.0301 11.2315 H 16 SER221 0.0000 + 2428 HG 17.6359 16.4244 12.4692 H 16 SER221 0.0000 + 2429 H 15.4571 17.1877 11.1449 H 17 TYR222 0.0000 + 2430 HA 15.6609 14.3244 10.8722 H 17 TYR222 0.0000 + 2431 HB1 13.4229 16.2772 11.3980 H 17 TYR222 0.0000 + 2432 HB2 14.2814 15.2398 12.5596 H 17 TYR222 0.0000 + 2433 HD1 11.9077 15.1471 9.6822 H 17 TYR222 0.0000 + 2434 HD2 13.3593 13.1500 13.1939 H 17 TYR222 0.0000 + 2435 HE1 9.9621 13.6218 9.6129 H 17 TYR222 0.0000 + 2436 HA 12.9623 15.2312 6.9732 H 18 ILE223 0.0000 + 2437 HE2 11.4123 11.5869 13.1164 H 17 TYR222 0.0000 + 2438 HH 9.4155 11.2418 10.4520 H 17 TYR222 0.0000 + 2439 H 14.1523 16.9434 8.9485 H 18 ILE223 0.0000 + 2440 HA 17.1726 15.8422 4.8150 H 19 LYS224 0.0000 + 2441 HB 13.9012 18.1334 6.8561 H 18 ILE223 0.0000 + 2442 HG11 11.4914 18.6134 6.9640 H 18 ILE223 0.0000 + 2443 HG12 12.0660 17.7027 8.3793 H 18 ILE223 0.0000 + 2444 HG21 12.3081 16.5911 4.7619 H 18 ILE223 0.0000 + 2445 HG22 12.6162 18.3424 4.7433 H 18 ILE223 0.0000 + 2446 HG23 13.9685 17.1998 4.5751 H 18 ILE223 0.0000 + 2447 HD11 11.1458 15.6421 7.4269 H 18 ILE223 0.0000 + 2448 HD12 9.8932 16.8896 7.6209 H 18 ILE223 0.0000 + 2449 HD13 10.5712 16.5528 6.0117 H 18 ILE223 0.0000 + 2450 H 16.1839 16.5912 7.4419 H 19 LYS224 0.0000 + 2451 HB1 19.3988 16.3225 5.8169 H 19 LYS224 0.0000 + 2452 HB2 18.5979 16.5667 7.3858 H 19 LYS224 0.0000 + 2453 HG1 17.3239 18.4368 6.4153 H 19 LYS224 0.0000 + 2454 HG2 18.1990 18.2128 4.8835 H 19 LYS224 0.0000 + 2455 HD1 20.3430 18.5512 6.0943 H 19 LYS224 0.0000 + 2456 HD2 19.4264 18.8575 7.5872 H 19 LYS224 0.0000 + 2457 HA 18.9441 12.1718 7.1273 H 20 SER225 0.0000 + 2458 HE1 20.0604 20.9637 6.5793 H 19 LYS224 0.0000 + 2459 HE2 18.2980 20.7554 6.4654 H 19 LYS224 0.0000 + 2460 HZ1 18.5900 20.0437 4.1927 H 19 LYS224 0.0000 + 2461 HZ2 19.2334 21.5556 4.4103 H 19 LYS224 0.0000 + 2462 HZ3 20.2327 20.2379 4.2988 H 19 LYS224 0.0000 + 2463 H 16.9446 14.1959 7.9051 H 20 SER225 0.0000 + 2464 HB1 18.5405 11.2386 9.3544 H 20 SER225 0.0000 + 2465 HB2 17.1614 12.3372 9.5863 H 20 SER225 0.0000 + 2466 HG 18.6438 14.1129 9.3888 H 20 SER225 0.0000 + 2467 HA 15.2446 9.5755 6.5959 H 21 PHE226 0.0000 + 2468 H 15.4453 12.4580 7.3512 H 21 PHE226 0.0000 + 2469 HB1 13.1777 9.4850 7.7755 H 21 PHE226 0.0000 + 2470 HB2 13.1615 11.2490 8.0004 H 21 PHE226 0.0000 + 2471 HD1 15.3535 8.2872 8.7440 H 21 PHE226 0.0000 + 2472 HD2 13.8507 12.0898 10.0333 H 21 PHE226 0.0000 + 2473 HE1 16.5624 8.0177 10.8873 H 21 PHE226 0.0000 + 2474 HA 13.7242 11.1888 2.7336 H 22 PRO227 0.0000 + 2475 HE2 15.0557 11.8359 12.1903 H 21 PHE226 0.0000 + 2476 HZ 16.4146 9.7941 12.6244 H 21 PHE226 0.0000 + 2477 HA 9.4470 9.6906 3.2117 H 23 LEU228 0.0000 + 2478 HB1 14.0001 9.3975 1.2368 H 22 PRO227 0.0000 + 2479 HB2 13.3832 8.1977 2.3954 H 22 PRO227 0.0000 + 2480 HG1 16.0156 9.7303 2.5156 H 22 PRO227 0.0000 + 2481 HG2 15.7775 7.9681 2.5313 H 22 PRO227 0.0000 + 2482 HD1 14.7273 8.0218 4.6975 H 22 PRO227 0.0000 + 2483 HD2 16.0227 9.2278 4.8701 H 22 PRO227 0.0000 + 2484 H 11.9393 8.4753 4.3007 H 23 LEU228 0.0000 + 2485 HB1 9.5803 7.0450 4.6187 H 23 LEU228 0.0000 + 2486 HB2 10.1301 7.1995 2.9345 H 23 LEU228 0.0000 + 2487 HG 7.9538 7.6519 2.1531 H 23 LEU228 0.0000 + 2488 HD11 7.8012 5.5638 4.3594 H 23 LEU228 0.0000 + 2489 HD12 6.6931 5.6861 2.9739 H 23 LEU228 0.0000 + 2490 HD13 8.4095 5.3039 2.7087 H 23 LEU228 0.0000 + 2491 HD21 7.2309 9.2132 3.8992 H 23 LEU228 0.0000 + 2492 HD22 6.0140 7.9486 3.6120 H 23 LEU228 0.0000 + 2493 HD23 7.0686 7.8597 5.0411 H 23 LEU228 0.0000 + 2494 HA 9.0209 11.0979 7.4333 H 24 THR229 0.0000 + 2495 H 8.8960 11.2735 4.5344 H 24 THR229 0.0000 + 2496 HB 7.8757 13.2560 7.3619 H 24 THR229 0.0000 + 2497 HG1 6.3663 12.6610 5.6651 H 24 THR229 0.0000 + 2498 HG21 9.8546 13.0207 5.0605 H 24 THR229 0.0000 + 2499 HG22 9.3950 14.5227 5.8941 H 24 THR229 0.0000 + 2500 HG23 10.2838 13.2559 6.7701 H 24 THR229 0.0000 + 2501 HA 5.0699 9.4893 8.2795 H 25 LYS230 0.0000 + 2502 H 6.9896 11.5756 8.7556 H 25 LYS230 0.0000 + 2503 HB1 4.9682 11.9291 10.0936 H 25 LYS230 0.0000 + 2504 HB2 5.4760 10.2837 10.5377 H 25 LYS230 0.0000 + 2505 HG1 3.1340 9.5280 9.9156 H 25 LYS230 0.0000 + 2506 HG2 2.6990 11.2496 9.8180 H 25 LYS230 0.0000 + 2507 HD1 3.2503 11.5588 12.1672 H 25 LYS230 0.0000 + 2508 HD2 3.8090 9.8746 12.2851 H 25 LYS230 0.0000 + 2509 HE1 1.5356 9.0864 11.7076 H 25 LYS230 0.0000 + 2510 HE2 0.9804 10.7730 11.6098 H 25 LYS230 0.0000 + 2511 HA 2.3488 13.3328 6.9469 H 26 ALA231 0.0000 + 2512 HZ1 1.5225 11.0222 13.9275 H 25 LYS230 0.0000 + 2513 HZ2 0.4443 9.7812 13.7158 H 25 LYS230 0.0000 + 2514 HZ3 2.0400 9.4502 14.0187 H 25 LYS230 0.0000 + 2515 H 5.0342 13.0182 7.7232 H 26 ALA231 0.0000 + 2516 HB1 4.8080 14.6904 5.7836 H 26 ALA231 0.0000 + 2517 HB2 3.1331 15.2678 5.6288 H 26 ALA231 0.0000 + 2518 HB3 3.9096 15.2103 7.2276 H 26 ALA231 0.0000 + 2519 H 5.1752 12.4481 4.9095 H 27 LYS232 0.0000 + 2520 HA 3.6136 12.1727 2.5082 H 27 LYS232 0.0000 + 2521 HB1 5.5689 10.9238 1.6485 H 27 LYS232 0.0000 + 2522 HB2 6.2512 10.8789 3.2901 H 27 LYS232 0.0000 + 2523 HG1 6.2222 13.4051 3.2466 H 27 LYS232 0.0000 + 2524 HG2 5.8245 13.2893 1.5172 H 27 LYS232 0.0000 + 2525 HD1 7.9075 12.0755 1.0927 H 27 LYS232 0.0000 + 2526 HD2 8.2966 12.0980 2.8278 H 27 LYS232 0.0000 + 2527 HE1 8.0954 14.6673 2.6376 H 27 LYS232 0.0000 + 2528 HE2 8.1914 14.4091 0.8807 H 27 LYS232 0.0000 + 2529 HZ1 10.2946 13.3105 1.2182 H 27 LYS232 0.0000 + 2530 HZ2 10.3411 14.8489 1.8336 H 27 LYS232 0.0000 + 2531 HZ3 10.2051 13.5512 2.8557 H 27 LYS232 0.0000 + 2532 H 4.7707 9.8290 4.9610 H 28 ALA233 0.0000 + 2533 HA 3.8368 7.4849 3.7104 H 28 ALA233 0.0000 + 2534 HB1 3.9568 8.1199 6.6761 H 28 ALA233 0.0000 + 2535 HB2 3.8089 6.4942 5.9708 H 28 ALA233 0.0000 + 2536 HB3 5.2755 7.4580 5.6835 H 28 ALA233 0.0000 + 2537 H 2.0860 9.5829 6.0532 H 29 ARG234 0.0000 + 2538 HA -0.3014 8.0020 6.0196 H 29 ARG234 0.0000 + 2539 HB1 -1.3927 10.2634 6.6531 H 29 ARG234 0.0000 + 2540 HB2 0.2730 10.8861 6.6715 H 29 ARG234 0.0000 + 2541 HG1 -1.1499 9.6780 8.7731 H 29 ARG234 0.0000 + 2542 HG2 0.5575 10.1747 8.7478 H 29 ARG234 0.0000 + 2543 HD1 1.0624 8.0641 9.1557 H 29 ARG234 0.0000 + 2544 HD2 0.5766 7.7209 7.4799 H 29 ARG234 0.0000 + 2545 HE -1.7678 7.3464 8.7327 H 29 ARG234 0.0000 + 2546 HH11 1.0474 5.0093 10.4482 H 29 ARG234 0.0000 + 2547 HH12 1.5081 6.4745 9.5929 H 29 ARG234 0.0000 + 2548 HA -1.5825 11.1298 2.5697 H 30 ALA235 0.0000 + 2549 HH21 -1.1561 4.3841 10.5617 H 29 ARG234 0.0000 + 2550 HH22 -2.3879 5.3726 9.7895 H 29 ARG234 0.0000 + 2551 H 0.8428 10.6942 3.9922 H 30 ALA235 0.0000 + 2552 HA 0.0092 7.7773 -0.4005 H 31 ILE236 0.0000 + 2553 HB1 1.2943 11.3892 1.5870 H 30 ALA235 0.0000 + 2554 HB2 -0.1352 12.1055 0.8086 H 30 ALA235 0.0000 + 2555 HB3 0.3645 12.6521 2.4254 H 30 ALA235 0.0000 + 2556 H 1.1193 8.8296 2.0632 H 31 ILE236 0.0000 + 2557 HB 1.8633 6.3554 1.5586 H 31 ILE236 0.0000 + 2558 HG11 2.8456 8.4688 0.7868 H 31 ILE236 0.0000 + 2559 HG12 2.4872 8.0253 -0.8977 H 31 ILE236 0.0000 + 2560 HG21 1.2789 5.9394 -1.3991 H 31 ILE236 0.0000 + 2561 HG22 2.4751 5.0375 -0.4408 H 31 ILE236 0.0000 + 2562 HG23 0.7421 4.8830 -0.0731 H 31 ILE236 0.0000 + 2563 HD11 4.0125 6.1002 -0.7153 H 31 ILE236 0.0000 + 2564 HD12 4.8496 7.6277 -0.3569 H 31 ILE236 0.0000 + 2565 HD13 4.3709 6.5437 0.9691 H 31 ILE236 0.0000 + 2566 H 0.0343 6.6434 2.9807 H 32 LEU237 0.0000 + 2567 HA -1.4789 4.2957 2.6700 H 32 LEU237 0.0000 + 2568 HB1 -2.3283 5.3346 5.0636 H 32 LEU237 0.0000 + 2569 HB2 -0.7659 6.1416 4.7988 H 32 LEU237 0.0000 + 2570 HG -1.2848 3.7901 6.1496 H 32 LEU237 0.0000 + 2571 HD11 0.2798 3.2203 3.6177 H 32 LEU237 0.0000 + 2572 HD12 0.1476 2.1460 5.0287 H 32 LEU237 0.0000 + 2573 HD13 -1.2949 2.5215 4.0588 H 32 LEU237 0.0000 + 2574 HA -5.4079 6.7511 3.2462 H 33 THR238 0.0000 + 2575 HD21 0.3746 5.4850 6.6193 H 32 LEU237 0.0000 + 2576 HD22 1.1534 3.8933 6.4689 H 32 LEU237 0.0000 + 2577 HD23 1.2609 5.0653 5.1357 H 32 LEU237 0.0000 + 2578 H -2.6327 7.6597 2.9797 H 33 THR238 0.0000 + 2579 HB -5.8446 9.3065 2.9946 H 33 THR238 0.0000 + 2580 HG1 -3.7294 9.7942 2.1538 H 33 THR238 0.0000 + 2581 HG21 -4.2465 8.1960 5.3362 H 33 THR238 0.0000 + 2582 HG22 -5.2576 9.6586 5.3678 H 33 THR238 0.0000 + 2583 HG23 -6.0068 8.0648 5.1205 H 33 THR238 0.0000 + 2584 HA1 -5.7127 7.2407 -1.2092 H 34 GLY239 0.0000 + 2585 HA2 -3.9979 7.1476 -1.6713 H 34 GLY239 0.0000 + 2586 H -3.3764 7.6669 0.5723 H 34 GLY239 0.0000 + 2587 H -3.1713 9.6817 -0.5623 H 35 LYS240 0.0000 + 2588 HA -4.6734 11.3957 -2.4684 H 35 LYS240 0.0000 + 2589 HB1 -4.7401 13.2148 -0.9381 H 35 LYS240 0.0000 + 2590 HB2 -3.7463 12.3279 0.2402 H 35 LYS240 0.0000 + 2591 HG1 -6.0927 12.3215 0.9095 H 35 LYS240 0.0000 + 2592 HG2 -5.5478 10.6752 0.5154 H 35 LYS240 0.0000 + 2593 HD1 -6.5715 10.9477 -1.7534 H 35 LYS240 0.0000 + 2594 HD2 -7.2281 12.5118 -1.2198 H 35 LYS240 0.0000 + 2595 HE1 -8.8526 11.5466 0.0562 H 35 LYS240 0.0000 + 2596 HE2 -7.8083 10.1954 0.5524 H 35 LYS240 0.0000 + 2597 HZ1 -8.1428 9.2167 -1.6251 H 35 LYS240 0.0000 + 2598 HZ2 -9.6010 9.4562 -0.8744 H 35 LYS240 0.0000 + 2599 HZ3 -9.1161 10.4761 -2.0876 H 35 LYS240 0.0000 + 2600 H -2.1341 10.2778 -3.0795 H 36 THR241 0.0000 + 2601 HA -0.8235 12.8400 -3.7704 H 36 THR241 0.0000 + 2602 HB 0.7078 12.4381 -2.0646 H 36 THR241 0.0000 + 2603 HG1 1.8392 12.2859 -4.0740 H 36 THR241 0.0000 + 2604 HA -1.4614 10.1815 -7.2510 H 37 THR242 0.0000 + 2605 HG21 0.2838 9.4714 -2.4662 H 36 THR241 0.0000 + 2606 HG22 1.3425 10.2164 -1.2470 H 36 THR241 0.0000 + 2607 HG23 -0.4156 10.4738 -1.1745 H 36 THR241 0.0000 + 2608 H -1.1262 12.7136 -5.8425 H 37 THR242 0.0000 + 2609 HB -2.7495 11.9998 -8.1232 H 37 THR242 0.0000 + 2610 HG1 -1.5924 10.8717 -9.7996 H 37 THR242 0.0000 + 2611 HG21 -0.2214 13.6923 -7.9927 H 37 THR242 0.0000 + 2612 HG22 -1.8041 14.2405 -8.5900 H 37 THR242 0.0000 + 2613 HG23 -1.6057 13.7912 -6.8808 H 37 THR242 0.0000 + 2614 H 0.2138 9.0085 -7.8960 H 38 ASP243 0.0000 + 2615 HA 2.4214 9.5354 -9.3381 H 38 ASP243 0.0000 + 2616 HB1 2.8397 11.3351 -7.4465 H 38 ASP243 0.0000 + 2617 HB2 4.2018 10.3786 -8.0728 H 38 ASP243 0.0000 + 2618 HA 0.9881 5.3271 -9.2861 H 39 LYS244 0.0000 + 2619 H 1.6830 7.4933 -9.7287 H 39 LYS244 0.0000 + 2620 HB1 3.6228 4.4680 -8.3346 H 39 LYS244 0.0000 + 2621 HB2 3.7206 5.5614 -9.7337 H 39 LYS244 0.0000 + 2622 HG1 2.9321 3.9742 -11.1382 H 39 LYS244 0.0000 + 2623 HG2 1.5610 3.6183 -10.0632 H 39 LYS244 0.0000 + 2624 HD1 3.2157 2.2131 -8.6923 H 39 LYS244 0.0000 + 2625 HD2 4.3141 2.3618 -10.0829 H 39 LYS244 0.0000 + 2626 HA 0.6899 4.6176 -5.0397 H 40 SER245 0.0000 + 2627 HE1 1.4998 1.2050 -10.1601 H 39 LYS244 0.0000 + 2628 HE2 3.0060 0.2596 -10.1480 H 39 LYS244 0.0000 + 2629 HZ1 3.5600 1.2286 -12.2669 H 39 LYS244 0.0000 + 2630 HZ2 2.0963 0.4548 -12.3457 H 39 LYS244 0.0000 + 2631 HZ3 2.1562 2.1098 -12.2782 H 39 LYS244 0.0000 + 2632 H 0.3449 3.6884 -7.8615 H 40 SER245 0.0000 + 2633 HB1 -1.6228 4.5740 -6.1946 H 40 SER245 0.0000 + 2634 HB2 -1.4637 3.9509 -4.5366 H 40 SER245 0.0000 + 2635 HG -1.3752 1.8150 -5.4319 H 40 SER245 0.0000 + 2636 HA 2.8221 1.0938 -3.9929 H 41 PRO246 0.0000 + 2637 HB1 2.7761 1.7592 -1.8030 H 41 PRO246 0.0000 + 2638 HB2 2.0162 0.1622 -1.6165 H 41 PRO246 0.0000 + 2639 HG1 0.7064 2.2254 -0.7267 H 41 PRO246 0.0000 + 2640 HG2 -0.1723 1.0785 -1.7636 H 41 PRO246 0.0000 + 2641 HD1 -0.5598 3.0965 -2.9735 H 41 PRO246 0.0000 + 2642 HD2 1.0077 3.7912 -2.5016 H 41 PRO246 0.0000 + 2643 H 3.1769 -0.9168 -4.4330 H 42 PHE247 0.0000 + 2644 HA 1.0305 -2.5649 -5.4941 H 42 PHE247 0.0000 + 2645 HB1 3.8983 -3.2796 -4.7408 H 42 PHE247 0.0000 + 2646 HB2 3.3735 -2.7005 -6.3382 H 42 PHE247 0.0000 + 2647 HD1 1.5641 -4.1183 -7.5478 H 42 PHE247 0.0000 + 2648 HD2 3.9518 -5.5751 -4.2964 H 42 PHE247 0.0000 + 2649 HA 0.2645 -4.0721 -1.4274 H 43 VAL248 0.0000 + 2650 HE1 1.0115 -6.4494 -8.1913 H 42 PHE247 0.0000 + 2651 HE2 3.3960 -7.9078 -4.9332 H 42 PHE247 0.0000 + 2652 HZ 1.9251 -8.3500 -6.8823 H 42 PHE247 0.0000 + 2653 H -0.3056 -3.7782 -4.2972 H 43 VAL248 0.0000 + 2654 HA 1.2770 -8.3425 -1.9260 H 44 ILE249 0.0000 + 2655 HB -2.1238 -4.9536 -3.0765 H 43 VAL248 0.0000 + 2656 HG11 -1.6635 -4.9246 -0.0815 H 43 VAL248 0.0000 + 2657 HG12 -3.1998 -5.3049 -0.8924 H 43 VAL248 0.0000 + 2658 HG13 -1.7911 -6.3676 -1.1130 H 43 VAL248 0.0000 + 2659 HG21 -1.8745 -2.5130 -2.9169 H 43 VAL248 0.0000 + 2660 HG22 -3.2597 -3.0777 -1.9553 H 43 VAL248 0.0000 + 2661 HG23 -1.7373 -2.6378 -1.1483 H 43 VAL248 0.0000 + 2662 H 1.1966 -5.7111 -0.4889 H 44 ILE249 0.0000 + 2663 HB 3.0183 -7.2083 0.3063 H 44 ILE249 0.0000 + 2664 HG11 3.5021 -6.3270 -1.9227 H 44 ILE249 0.0000 + 2665 HG12 3.6064 -7.9806 -2.5686 H 44 ILE249 0.0000 + 2666 HG21 3.0833 -9.9451 -1.0151 H 44 ILE249 0.0000 + 2667 HG22 4.2777 -9.3268 0.1484 H 44 ILE249 0.0000 + 2668 HG23 2.5970 -9.6012 0.6606 H 44 ILE249 0.0000 + 2669 HD11 5.5516 -8.4126 -1.1484 H 44 ILE249 0.0000 + 2670 HD12 5.8205 -7.0202 -2.2215 H 44 ILE249 0.0000 + 2671 HD13 5.4472 -6.7590 -0.5025 H 44 ILE249 0.0000 + 2672 HA -1.1251 -9.4900 1.6161 H 45 TYR250 0.0000 + 2673 H -0.4130 -9.5202 -1.2893 H 45 TYR250 0.0000 + 2674 HB1 -2.9346 -8.6502 0.2733 H 45 TYR250 0.0000 + 2675 HB2 -3.3667 -10.2720 0.8611 H 45 TYR250 0.0000 + 2676 HD1 -1.7188 -8.6564 -2.1099 H 45 TYR250 0.0000 + 2677 HA 0.2810 -13.6664 1.0055 H 46 ASP251 0.0000 + 2678 HD2 -4.2931 -11.7630 -0.6709 H 45 TYR250 0.0000 + 2679 HE1 -2.1105 -9.4000 -4.4337 H 45 TYR250 0.0000 + 2680 HE2 -4.6902 -12.5134 -2.9999 H 45 TYR250 0.0000 + 2681 HH -2.7591 -11.6804 -5.5542 H 45 TYR250 0.0000 + 2682 H 0.3319 -11.3688 -0.7672 H 46 ASP251 0.0000 + 2683 HA 3.9343 -14.9048 -0.8356 H 47 MET252 0.0000 + 2684 HB1 -1.9250 -13.7944 -0.2327 H 46 ASP251 0.0000 + 2685 HB2 -0.8808 -15.2325 -0.2966 H 46 ASP251 0.0000 + 2686 H 1.2922 -15.6664 -0.2972 H 47 MET252 0.0000 + 2687 HB1 2.5053 -17.4121 -1.7554 H 47 MET252 0.0000 + 2688 HB2 3.3081 -17.1705 -0.1871 H 47 MET252 0.0000 + 2689 HG1 5.4388 -17.1116 -1.1495 H 47 MET252 0.0000 + 2690 HG2 4.7931 -16.8155 -2.7798 H 47 MET252 0.0000 + 2691 HA 3.0804 -15.3050 -5.4496 H 48 ASN253 0.0000 + 2692 HE1 5.4958 -18.5365 -4.4322 H 47 MET252 0.0000 + 2693 HE2 4.7116 -20.1323 -4.4027 H 47 MET252 0.0000 + 2694 HE3 3.7232 -18.6548 -4.3520 H 47 MET252 0.0000 + 2695 H 1.2948 -15.3439 -3.1626 H 48 ASN253 0.0000 + 2696 HB1 1.0429 -15.0321 -6.7708 H 48 ASN253 0.0000 + 2697 HB2 0.1153 -14.6641 -5.2988 H 48 ASN253 0.0000 + 2698 HA 1.7615 -10.7560 -5.5263 H 49 SER254 0.0000 + 2699 HD21 -0.8105 -18.0235 -5.0539 H 48 ASN253 0.0000 + 2700 HD22 -1.2808 -16.3304 -5.1069 H 48 ASN253 0.0000 + 2701 H 1.1476 -12.8995 -3.6884 H 49 SER254 0.0000 + 2702 HB1 -0.2162 -10.5721 -4.1836 H 49 SER254 0.0000 + 2703 HB2 0.9057 -9.2945 -3.6624 H 49 SER254 0.0000 + 2704 HG 1.5211 -10.6653 -1.8941 H 49 SER254 0.0000 + 2705 H 3.3818 -12.1354 -2.7222 H 50 LEU255 0.0000 + 2706 HA 5.1187 -9.8522 -2.2825 H 50 LEU255 0.0000 + 2707 HB1 5.4086 -12.7871 -1.5827 H 50 LEU255 0.0000 + 2708 HB2 4.7868 -11.4941 -0.5320 H 50 LEU255 0.0000 + 2709 HG 7.6424 -11.8054 -1.5035 H 50 LEU255 0.0000 + 2710 HD11 6.3786 -9.7535 0.3457 H 50 LEU255 0.0000 + 2711 HD12 8.1163 -9.9124 0.0028 H 50 LEU255 0.0000 + 2712 HD13 6.9928 -9.4468 -1.2947 H 50 LEU255 0.0000 + 2713 HD21 6.9850 -13.4361 0.2054 H 50 LEU255 0.0000 + 2714 HD22 8.1079 -12.2328 0.8787 H 50 LEU255 0.0000 + 2715 HD23 6.3690 -12.1229 1.2341 H 50 LEU255 0.0000 + 2716 H 5.1419 -12.7432 -4.2951 H 51 MET256 0.0000 + 2717 HA 7.8900 -12.4808 -5.1574 H 51 MET256 0.0000 + 2718 HB1 7.1694 -14.0465 -6.9750 H 51 MET256 0.0000 + 2719 HB2 5.5102 -13.9302 -6.3457 H 51 MET256 0.0000 + 2720 HG1 6.2953 -14.8470 -4.1933 H 51 MET256 0.0000 + 2721 HG2 7.9213 -15.0296 -4.8898 H 51 MET256 0.0000 + 2722 HA 5.9622 -10.3431 -8.8991 H 52 MET257 0.0000 + 2723 HE1 8.7026 -17.0493 -6.1572 H 51 MET256 0.0000 + 2724 HE2 7.6719 -17.9840 -7.2646 H 51 MET256 0.0000 + 2725 HE3 7.9375 -16.2488 -7.5487 H 51 MET256 0.0000 + 2726 H 4.7395 -11.4266 -6.4834 H 52 MET257 0.0000 + 2727 HB1 3.2488 -9.6289 -7.7638 H 52 MET257 0.0000 + 2728 HB2 3.5543 -11.1398 -8.6504 H 52 MET257 0.0000 + 2729 HG1 4.2900 -9.8248 -10.6011 H 52 MET257 0.0000 + 2730 HG2 3.9259 -8.3280 -9.7126 H 52 MET257 0.0000 + 2731 HA1 6.1620 -7.2272 -4.7524 H 53 GLY258 0.0000 + 2732 HA2 6.1171 -6.5068 -6.3776 H 53 GLY258 0.0000 + 2733 HE1 2.1545 -7.1072 -10.9519 H 52 MET257 0.0000 + 2734 HE2 0.4619 -7.5763 -10.6738 H 52 MET257 0.0000 + 2735 HE3 1.5694 -7.3848 -9.2957 H 52 MET257 0.0000 + 2736 H 6.1815 -9.4262 -5.7547 H 53 GLY258 0.0000 + 2737 H 8.1410 -9.2259 -5.4334 H 54 GLU259 0.0000 + 2738 HA 10.5430 -7.5263 -5.1956 H 54 GLU259 0.0000 + 2739 HB1 10.2336 -10.5403 -5.0418 H 54 GLU259 0.0000 + 2740 HB2 10.1348 -9.4321 -3.6545 H 54 GLU259 0.0000 + 2741 HG1 12.4597 -8.7452 -4.0517 H 54 GLU259 0.0000 + 2742 HG2 12.5539 -9.8816 -5.4163 H 54 GLU259 0.0000 + 2743 H 9.2009 -10.0747 -7.3229 H 55 ASP260 0.0000 + 2744 HA 11.4690 -10.1334 -9.1109 H 55 ASP260 0.0000 + 2745 HB1 9.7544 -11.0913 -10.7461 H 55 ASP260 0.0000 + 2746 HB2 8.5479 -10.8992 -9.4538 H 55 ASP260 0.0000 + 2747 HA 8.7844 -6.6404 -11.0635 H 56 LYS261 0.0000 + 2748 H 8.9738 -7.9043 -8.4547 H 56 LYS261 0.0000 + 2749 HB1 8.2832 -5.5308 -8.2730 H 56 LYS261 0.0000 + 2750 HB2 7.0759 -6.3672 -9.2757 H 56 LYS261 0.0000 + 2751 HG1 7.2799 -4.5652 -10.9616 H 56 LYS261 0.0000 + 2752 HG2 8.4056 -3.7151 -9.8787 H 56 LYS261 0.0000 + 2753 HD1 6.1618 -2.7943 -9.6472 H 56 LYS261 0.0000 + 2754 HD2 6.6422 -3.6210 -8.1479 H 56 LYS261 0.0000 + 2755 HA 12.4256 -4.2989 -9.2097 H 57 ILE262 0.0000 + 2756 HE1 4.3159 -4.1313 -8.7696 H 56 LYS261 0.0000 + 2757 HE2 5.3401 -5.5850 -8.7872 H 56 LYS261 0.0000 + 2758 HZ1 5.4933 -5.3742 -11.1722 H 56 LYS261 0.0000 + 2759 HZ2 3.9073 -5.4835 -10.7033 H 56 LYS261 0.0000 + 2760 HZ3 4.5387 -4.0193 -11.1558 H 56 LYS261 0.0000 + 2761 H 10.9924 -6.7617 -8.4245 H 57 ILE262 0.0000 + 2762 HB 13.0789 -6.4035 -7.0904 H 57 ILE262 0.0000 + 2763 HG11 11.0108 -5.1507 -6.6317 H 57 ILE262 0.0000 + 2764 HG12 11.8860 -3.6198 -6.8610 H 57 ILE262 0.0000 + 2765 HA 15.0942 -8.1975 -10.5127 H 58 LYS263 0.0000 + 2766 HG21 14.2719 -3.6545 -7.6138 H 57 ILE262 0.0000 + 2767 HG22 14.6741 -4.7183 -6.2467 H 57 ILE262 0.0000 + 2768 HG23 15.0759 -5.2135 -7.9068 H 57 ILE262 0.0000 + 2769 HD11 13.2928 -4.1331 -4.9194 H 57 ILE262 0.0000 + 2770 HD12 11.5672 -4.1151 -4.4899 H 57 ILE262 0.0000 + 2771 HD13 12.4176 -5.6641 -4.6900 H 57 ILE262 0.0000 + 2772 H 12.3867 -7.7198 -9.7816 H 58 LYS263 0.0000 + 2773 HB1 14.0046 -9.8260 -12.2050 H 58 LYS263 0.0000 + 2774 HB2 12.4570 -9.3058 -11.5001 H 58 LYS263 0.0000 + 2775 HG1 13.1757 -10.1330 -9.3080 H 58 LYS263 0.0000 + 2776 HG2 14.7260 -10.6494 -10.0097 H 58 LYS263 0.0000 + 2777 HD1 13.4122 -12.0674 -11.6331 H 58 LYS263 0.0000 + 2778 HD2 11.9531 -11.6727 -10.6962 H 58 LYS263 0.0000 + 2779 HA 13.7323 -6.5234 -14.7945 H 59 PHE264 0.0000 + 2780 HE1 12.7879 -13.8181 -9.9820 H 58 LYS263 0.0000 + 2781 HE2 13.0440 -12.6347 -8.6795 H 58 LYS263 0.0000 + 2782 HZ1 15.3260 -12.4445 -9.3836 H 58 LYS263 0.0000 + 2783 HZ2 14.9649 -14.0192 -9.0133 H 58 LYS263 0.0000 + 2784 HZ3 15.0873 -13.5475 -10.5976 H 58 LYS263 0.0000 + 2785 H 12.2963 -6.9382 -12.3202 H 59 PHE264 0.0000 + 2786 HB1 11.1553 -5.3337 -13.7135 H 59 PHE264 0.0000 + 2787 HB2 11.3109 -6.7621 -14.7614 H 59 PHE264 0.0000 + 2788 HA 14.2234 -2.1993 -12.8467 H 60 LYS265 0.0000 + 2789 HD1 12.9007 -6.1336 -16.9500 H 59 PHE264 0.0000 + 2790 HD2 10.3117 -3.4865 -14.7903 H 59 PHE264 0.0000 + 2791 HE1 12.7249 -4.6848 -18.9515 H 59 PHE264 0.0000 + 2792 HE2 10.1267 -2.0311 -16.7851 H 59 PHE264 0.0000 + 2793 HZ 11.3334 -2.6291 -18.8749 H 59 PHE264 0.0000 + 2794 H 13.4799 -4.8264 -11.7946 H 60 LYS265 0.0000 + 2795 HA 18.5467 -3.0583 -11.8585 H 61 HIS266 0.0000 + 2796 HB1 14.4645 -1.5834 -10.4980 H 60 LYS265 0.0000 + 2797 HB2 14.3771 -3.2929 -10.0162 H 60 LYS265 0.0000 + 2798 HG1 12.0503 -3.3746 -10.8528 H 60 LYS265 0.0000 + 2799 HG2 12.1508 -1.6392 -11.2281 H 60 LYS265 0.0000 + 2800 HD1 12.4978 -1.0931 -8.9013 H 60 LYS265 0.0000 + 2801 HD2 12.6283 -2.8134 -8.4703 H 60 LYS265 0.0000 + 2802 HE1 10.2788 -3.1399 -9.2000 H 60 LYS265 0.0000 + 2803 HE2 10.1630 -1.3955 -9.5258 H 60 LYS265 0.0000 + 2804 HZ1 10.6152 -0.9932 -7.2032 H 60 LYS265 0.0000 + 2805 HZ2 9.2782 -1.9583 -7.3715 H 60 LYS265 0.0000 + 2806 HZ3 10.7232 -2.6191 -6.8995 H 60 LYS265 0.0000 + 2807 H 16.1241 -2.0467 -10.4114 H 61 HIS266 0.0000 + 2808 HB1 19.7774 -1.3500 -10.5951 H 61 HIS266 0.0000 + 2809 HB2 18.2861 -0.8833 -9.7462 H 61 HIS266 0.0000 + 2810 HA 18.4810 -6.1250 -8.6661 H 62 ILE267 0.0000 + 2811 HD1 19.4094 -1.1680 -13.3994 H 61 HIS266 0.0000 + 2812 HD2 17.1878 1.3293 -10.8654 H 61 HIS266 0.0000 + 2813 HE1 18.6312 0.7834 -14.8376 H 61 HIS266 0.0000 + 2814 H 19.3425 -4.8812 -11.0151 H 62 ILE267 0.0000 + 2815 HB 21.2236 -6.3779 -9.9753 H 62 ILE267 0.0000 + 2816 HA 20.9355 -4.1001 -5.6217 H 63 THR268 0.0000 + 2817 HG11 19.3558 -6.8056 -11.5098 H 62 ILE267 0.0000 + 2818 HG12 18.6447 -7.9400 -10.3394 H 62 ILE267 0.0000 + 2819 HG21 19.7292 -8.2404 -8.0885 H 62 ILE267 0.0000 + 2820 HG22 21.2736 -8.5994 -8.8936 H 62 ILE267 0.0000 + 2821 HG23 21.1814 -7.2952 -7.6882 H 62 ILE267 0.0000 + 2822 HD11 20.5919 -9.4146 -10.5855 H 62 ILE267 0.0000 + 2823 HD12 19.7890 -9.1275 -12.1461 H 62 ILE267 0.0000 + 2824 HD13 21.3031 -8.2802 -11.7559 H 62 ILE267 0.0000 + 2825 H 18.3339 -4.8479 -6.8937 H 63 THR268 0.0000 + 2826 HB 18.2912 -2.5892 -5.3954 H 63 THR268 0.0000 + 2827 HG1 19.4573 -2.2273 -7.3908 H 63 THR268 0.0000 + 2828 HG21 21.0304 -2.0307 -4.1883 H 63 THR268 0.0000 + 2829 HG22 19.6034 -0.9771 -4.0619 H 63 THR268 0.0000 + 2830 HG23 19.5949 -2.5815 -3.2948 H 63 THR268 0.0000 + 2831 HA 17.6490 -5.5518 -2.3512 H 64 PRO269 0.0000 + 2832 HB1 15.5383 -5.7744 -3.3326 H 64 PRO269 0.0000 + 2833 HB2 15.9383 -7.5027 -3.2088 H 64 PRO269 0.0000 + 2834 HG1 15.3374 -6.5863 -5.5879 H 64 PRO269 0.0000 + 2835 HG2 16.8257 -7.5494 -5.4468 H 64 PRO269 0.0000 + 2836 HD1 17.6124 -5.5035 -6.4391 H 64 PRO269 0.0000 + 2837 HD2 16.5403 -4.5098 -5.4264 H 64 PRO269 0.0000 + 2838 H 19.3730 -6.4759 -1.3757 H 65 LEU270 0.0000 + 2839 HA 20.9705 -8.5789 -2.3277 H 65 LEU270 0.0000 + 2840 HB1 21.4298 -7.1151 -0.3847 H 65 LEU270 0.0000 + 2841 HB2 21.7567 -8.8431 -0.1210 H 65 LEU270 0.0000 + 2842 HG 20.8862 -7.5298 1.8386 H 65 LEU270 0.0000 + 2843 HD11 18.3121 -7.6949 0.2359 H 65 LEU270 0.0000 + 2844 HD12 18.4474 -7.1788 1.9323 H 65 LEU270 0.0000 + 2845 HD13 19.2003 -6.2096 0.6454 H 65 LEU270 0.0000 + 2846 HD21 20.8688 -9.9807 1.7431 H 65 LEU270 0.0000 + 2847 HD22 19.4177 -9.3714 2.5712 H 65 LEU270 0.0000 + 2848 HD23 19.3077 -9.9464 0.8920 H 65 LEU270 0.0000 + 2849 HA 19.9991 -12.8686 -2.2278 H 66 GLN271 0.0000 + 2850 H 20.8998 -10.7548 -2.3165 H 66 GLN271 0.0000 + 2851 HB1 18.4920 -11.7595 0.1632 H 66 GLN271 0.0000 + 2852 HB2 18.6392 -13.4798 -0.2626 H 66 GLN271 0.0000 + 2853 HB3 20.0842 -12.5508 0.1972 H 66 GLN271 0.0000 + 2854 H 18.3439 -14.0551 -3.0932 H 67 GLU272 0.0000 + 2855 HA 15.7108 -12.7547 -3.4280 H 67 GLU272 0.0000 + 2856 HB1 15.7158 -13.0404 -5.8535 H 67 GLU272 0.0000 + 2857 HB2 17.3858 -13.6487 -5.7931 H 67 GLU272 0.0000 + 2858 HG1 18.1605 -11.4755 -4.9991 H 67 GLU272 0.0000 + 2859 HG2 16.4911 -10.8631 -5.0211 H 67 GLU272 0.0000 + 2860 H 14.2285 -14.2039 -2.9865 H 68 GLN273 0.0000 + 2861 HA 13.2956 -16.2623 -2.4830 H 68 GLN273 0.0000 + 2862 HB1 14.3534 -17.0572 -5.2016 H 68 GLN273 0.0000 + 2863 HB2 13.0167 -15.9036 -4.9900 H 68 GLN273 0.0000 + 2864 HG1 11.6600 -17.5840 -3.9276 H 68 GLN273 0.0000 + 2865 HG2 13.0139 -18.7370 -3.9278 H 68 GLN273 0.0000 + 2866 HA 16.0984 -20.2832 -3.9578 H 69 SER274 0.0000 + 2867 HE21 12.4841 -18.2038 -7.8229 H 68 GLN273 0.0000 + 2868 HE22 13.4542 -17.2014 -6.7529 H 68 GLN273 0.0000 + 2869 H 14.6523 -18.5503 -4.3024 H 69 SER274 0.0000 + 2870 HB1 18.2064 -19.8809 -2.7181 H 69 SER274 0.0000 + 2871 HB2 17.5818 -18.2922 -2.2197 H 69 SER274 0.0000 + 2872 HG 17.4104 -17.7400 -4.4739 H 69 SER274 0.0000 + 2873 HA 14.5272 -21.3519 0.1337 H 70 LYS275 0.0000 + 2874 H 14.9316 -18.6620 -1.0346 H 70 LYS275 0.0000 + 2875 HB1 15.5604 -20.8516 2.2186 H 70 LYS275 0.0000 + 2876 HB2 15.8706 -19.1698 1.7309 H 70 LYS275 0.0000 + 2877 HG1 17.5855 -19.8060 0.2551 H 70 LYS275 0.0000 + 2878 HG2 17.1155 -21.5198 0.3210 H 70 LYS275 0.0000 + 2879 HD1 19.1458 -21.0450 1.6494 H 70 LYS275 0.0000 + 2880 HD2 17.8075 -21.6615 2.6450 H 70 LYS275 0.0000 + 2881 HE1 18.4152 -18.7163 2.3505 H 70 LYS275 0.0000 + 2882 HE2 19.1524 -19.7350 3.6081 H 70 LYS275 0.0000 + 2883 HZ1 16.9497 -20.2208 4.4202 H 70 LYS275 0.0000 + 2884 HZ2 17.2180 -18.5852 4.4158 H 70 LYS275 0.0000 + 2885 HZ3 16.2627 -19.2714 3.2481 H 70 LYS275 0.0000 + 2886 HA 10.2930 -20.5455 0.8486 H 71 GLU276 0.0000 + 2887 H 12.4119 -21.3744 0.4536 H 71 GLU276 0.0000 + 2888 HB1 11.3296 -19.8790 3.5706 H 71 GLU276 0.0000 + 2889 HB2 11.4561 -21.5395 2.9467 H 71 GLU276 0.0000 + 2890 HG1 9.1724 -21.8282 2.8648 H 71 GLU276 0.0000 + 2891 HG2 8.8490 -20.0813 2.7853 H 71 GLU276 0.0000 + 2892 HA 9.3088 -16.3866 1.0123 H 72 VAL277 0.0000 + 2893 H 8.8215 -19.0726 2.0362 H 72 VAL277 0.0000 + 2894 HB 7.1111 -17.5963 0.8573 H 72 VAL277 0.0000 + 2895 HG11 7.0245 -16.9910 3.8335 H 72 VAL277 0.0000 + 2896 HG12 5.6712 -17.6136 2.8622 H 72 VAL277 0.0000 + 2897 HG13 7.1295 -18.6047 3.0937 H 72 VAL277 0.0000 + 2898 HA 9.1727 -15.4160 5.5989 H 73 ALA278 0.0000 + 2899 HG21 7.2724 -15.1687 0.5723 H 72 VAL277 0.0000 + 2900 HG22 5.7541 -15.6112 1.3856 H 72 VAL277 0.0000 + 2901 HG23 7.1056 -14.9425 2.3283 H 72 VAL277 0.0000 + 2902 H 9.7452 -17.8632 4.1083 H 73 ALA278 0.0000 + 2903 HB1 10.6167 -17.9561 6.4243 H 73 ALA278 0.0000 + 2904 HB2 10.1098 -16.6499 7.5195 H 73 ALA278 0.0000 + 2905 HB3 8.8879 -17.6060 6.6505 H 73 ALA278 0.0000 + 2906 H 12.0514 -17.0453 4.3125 H 74 ILE279 0.0000 + 2907 HA 13.9682 -15.3679 5.6406 H 74 ILE279 0.0000 + 2908 HB 14.2792 -17.6324 4.2444 H 74 ILE279 0.0000 + 2909 HG11 16.2498 -15.3202 4.2898 H 74 ILE279 0.0000 + 2910 HG12 16.6817 -16.9888 3.8517 H 74 ILE279 0.0000 + 2911 HG21 14.8676 -15.4496 2.2155 H 74 ILE279 0.0000 + 2912 HG22 15.2422 -17.1778 2.0275 H 74 ILE279 0.0000 + 2913 HG23 13.5495 -16.6386 2.1082 H 74 ILE279 0.0000 + 2914 HD11 16.0449 -17.7438 6.0995 H 74 ILE279 0.0000 + 2915 HD12 17.3020 -16.4876 6.1637 H 74 ILE279 0.0000 + 2916 HD13 15.6130 -16.0753 6.5376 H 74 ILE279 0.0000 + 2917 H 12.0015 -15.0130 2.7736 H 75 ARG280 0.0000 + 2918 HA 13.4579 -12.8914 1.4996 H 75 ARG280 0.0000 + 2919 HB1 11.4874 -12.5734 0.1856 H 75 ARG280 0.0000 + 2920 HB2 10.4502 -13.2887 1.4406 H 75 ARG280 0.0000 + 2921 HG1 10.5702 -14.9377 -0.2005 H 75 ARG280 0.0000 + 2922 HG2 11.7595 -15.4576 1.0152 H 75 ARG280 0.0000 + 2923 HD1 12.9133 -15.7637 -0.9710 H 75 ARG280 0.0000 + 2924 HD2 13.4629 -14.1528 -0.4560 H 75 ARG280 0.0000 + 2925 HA 10.5360 -10.0681 3.9586 H 76 ILE281 0.0000 + 2926 HE 12.6139 -13.3372 -2.4230 H 75 ARG280 0.0000 + 2927 HH11 9.7539 -16.1449 -2.9418 H 75 ARG280 0.0000 + 2928 HH12 10.7770 -16.2052 -1.5134 H 75 ARG280 0.0000 + 2929 HH21 10.0378 -14.4935 -4.4896 H 75 ARG280 0.0000 + 2930 HH22 11.2811 -13.2713 -4.2635 H 75 ARG280 0.0000 + 2931 H 10.7014 -12.9576 3.7892 H 76 ILE281 0.0000 + 2932 HA 13.1292 -11.0472 7.8975 H 77 PHE282 0.0000 + 2933 HB 9.5516 -12.2270 5.8666 H 76 ILE281 0.0000 + 2934 HG11 8.1604 -12.4287 4.0577 H 76 ILE281 0.0000 + 2935 HG12 8.4062 -10.7443 3.5428 H 76 ILE281 0.0000 + 2936 HG21 9.0352 -9.2264 5.8585 H 76 ILE281 0.0000 + 2937 HG22 8.2409 -10.4108 6.9209 H 76 ILE281 0.0000 + 2938 HG23 9.9892 -10.1192 7.0649 H 76 ILE281 0.0000 + 2939 HD11 6.9386 -9.9732 5.3649 H 76 ILE281 0.0000 + 2940 HD12 6.0988 -11.1171 4.2931 H 76 ILE281 0.0000 + 2941 HD13 6.6928 -11.6575 5.8797 H 76 ILE281 0.0000 + 2942 H 12.2100 -12.6356 5.7202 H 77 PHE282 0.0000 + 2943 HB1 14.2292 -13.5332 6.5654 H 77 PHE282 0.0000 + 2944 HB2 13.1864 -13.4355 8.0027 H 77 PHE282 0.0000 + 2945 HD1 16.5836 -12.5127 6.7340 H 77 PHE282 0.0000 + 2946 HA 16.8229 -9.9658 5.3124 H 78 GLN283 0.0000 + 2947 HD2 14.1463 -13.4172 10.1445 H 77 PHE282 0.0000 + 2948 HE1 18.6187 -12.6683 8.1419 H 77 PHE282 0.0000 + 2949 HE2 16.1766 -13.5766 11.5630 H 77 PHE282 0.0000 + 2950 HZ 18.4243 -13.2099 10.5574 H 77 PHE282 0.0000 + 2951 H 14.4041 -11.4550 4.5771 H 78 GLN283 0.0000 + 2952 HA1 12.7686 -7.2097 3.2625 H 79 GLY284 0.0000 + 2953 HA2 14.4125 -6.6688 2.8533 H 79 GLY284 0.0000 + 2954 HB1 17.3233 -11.4716 3.6620 H 78 GLN283 0.0000 + 2955 HB2 17.1226 -9.9668 2.7359 H 78 GLN283 0.0000 + 2956 HG1 14.8645 -10.6816 2.1031 H 78 GLN283 0.0000 + 2957 HG2 15.1152 -12.2041 2.9872 H 78 GLN283 0.0000 + 2958 HE21 16.9704 -13.7788 0.4456 H 78 GLN283 0.0000 + 2959 HE22 16.2973 -13.8553 2.0679 H 78 GLN283 0.0000 + 2960 H 13.6796 -9.2414 3.9412 H 79 GLY284 0.0000 + 2961 H 13.0728 -7.7465 5.9991 H 80 CYS285 0.0000 + 2962 HA 12.8499 -5.0814 7.0714 H 80 CYS285 0.0000 + 2963 HB1 12.8829 -6.3022 9.2963 H 80 CYS285 0.0000 + 2964 HB2 13.0967 -7.8066 8.3725 H 80 CYS285 0.0000 + 2965 HG 10.5797 -7.5957 6.9578 H 80 CYS285 0.0000 + 2966 H 15.3443 -7.6287 7.2767 H 81 GLN286 0.0000 + 2967 HA 17.1784 -6.3353 8.9812 H 81 GLN286 0.0000 + 2968 HB1 17.6566 -8.2145 6.6487 H 81 GLN286 0.0000 + 2969 HB2 17.4160 -8.6602 8.3533 H 81 GLN286 0.0000 + 2970 HG1 19.5796 -7.0653 8.5894 H 81 GLN286 0.0000 + 2971 HG2 19.8368 -7.6951 6.9463 H 81 GLN286 0.0000 + 2972 HE21 20.7504 -10.9526 7.9458 H 81 GLN286 0.0000 + 2973 HE22 20.3453 -9.8696 6.6215 H 81 GLN286 0.0000 + 2974 HA 19.1431 -4.4530 5.0496 H 82 PHE287 0.0000 + 2975 H 16.8920 -6.1715 5.4112 H 82 PHE287 0.0000 + 2976 HB1 16.6346 -4.8676 3.4119 H 82 PHE287 0.0000 + 2977 HB2 18.2375 -5.5958 3.1619 H 82 PHE287 0.0000 + 2978 HA 15.9601 -0.8865 5.1551 H 83 ARG288 0.0000 + 2979 HD1 16.3781 -2.3770 3.0665 H 82 PHE287 0.0000 + 2980 HD2 19.8899 -4.5320 1.8931 H 82 PHE287 0.0000 + 2981 HE1 17.0892 -0.4350 1.7239 H 82 PHE287 0.0000 + 2982 HE2 20.6143 -2.5886 0.5364 H 82 PHE287 0.0000 + 2983 HZ 19.2209 -0.5379 0.4481 H 82 PHE287 0.0000 + 2984 H 15.6520 -3.7123 5.4316 H 83 ARG288 0.0000 + 2985 HH21 14.9521 5.0434 7.0687 H 83 ARG288 0.0000 + 2986 HH22 13.8809 4.0647 8.0614 H 83 ARG288 0.0000 + 2987 HB1 13.9203 -2.5331 6.6921 H 83 ARG288 0.0000 + 2988 HB2 13.7662 -1.9133 5.0324 H 83 ARG288 0.0000 + 2989 HG1 13.7577 -0.3443 7.6243 H 83 ARG288 0.0000 + 2990 HG2 12.4654 -0.4702 6.4091 H 83 ARG288 0.0000 + 2991 HD1 13.5452 0.9543 4.9136 H 83 ARG288 0.0000 + 2992 HD2 15.1534 0.6198 5.5950 H 83 ARG288 0.0000 + 2993 HE 13.4130 1.9573 7.4816 H 83 ARG288 0.0000 + 2994 HH11 15.9001 4.1474 5.1725 H 83 ARG288 0.0000 + 2995 HH12 15.5536 2.4851 4.7170 H 83 ARG288 0.0000 + 2996 H 16.0338 -3.0662 7.9752 H 84 SER289 0.0000 + 2997 HA 16.2366 -1.1032 9.9961 H 84 SER289 0.0000 + 2998 HA 21.0434 -1.5054 9.5222 H 85 VAL290 0.0000 + 2999 HB1 17.5803 -3.8222 9.9055 H 84 SER289 0.0000 + 3000 HB2 15.8891 -3.5276 10.3698 H 84 SER289 0.0000 + 3001 HG 16.6773 -2.1625 12.0744 H 84 SER289 0.0000 + 3002 H 18.8873 -2.8473 8.3100 H 85 VAL290 0.0000 + 3003 HB 20.6688 -2.9057 6.8759 H 85 VAL290 0.0000 + 3004 HG11 23.2039 -1.4613 7.7209 H 85 VAL290 0.0000 + 3005 HG12 23.0493 -2.5732 6.3416 H 85 VAL290 0.0000 + 3006 HG13 22.1647 -1.0304 6.3436 H 85 VAL290 0.0000 + 3007 HG21 20.9784 -4.2011 8.9269 H 85 VAL290 0.0000 + 3008 HG22 22.3758 -4.3919 7.8438 H 85 VAL290 0.0000 + 3009 HG23 22.4902 -3.3273 9.2636 H 85 VAL290 0.0000 + 3010 H 19.0902 -0.5249 6.6667 H 86 GLU291 0.0000 + 3011 HA 20.6716 1.8168 6.0673 H 86 GLU291 0.0000 + 3012 HB1 18.3213 2.6541 5.1820 H 86 GLU291 0.0000 + 3013 HB2 17.8628 0.9550 5.4374 H 86 GLU291 0.0000 + 3014 HG1 19.2261 0.1873 3.7343 H 86 GLU291 0.0000 + 3015 HG2 20.2919 1.6094 3.8000 H 86 GLU291 0.0000 + 3016 HA 17.3031 3.9372 8.8415 H 87 ALA292 0.0000 + 3017 H 17.7652 1.2619 8.0871 H 87 ALA292 0.0000 + 3018 HB1 16.8385 1.4036 10.4493 H 87 ALA292 0.0000 + 3019 HB2 16.1195 2.9927 10.7959 H 87 ALA292 0.0000 + 3020 HB3 15.7128 2.1426 9.2878 H 87 ALA292 0.0000 + 3021 H 19.4242 1.5151 10.4274 H 88 VAL293 0.0000 + 3022 HA 20.1023 3.1188 12.6590 H 88 VAL293 0.0000 + 3023 HB 21.6876 1.0044 11.1525 H 88 VAL293 0.0000 + 3024 HG11 22.3794 2.3851 13.7733 H 88 VAL293 0.0000 + 3025 HG12 23.2325 0.9873 13.0799 H 88 VAL293 0.0000 + 3026 HG13 23.2622 2.5538 12.2388 H 88 VAL293 0.0000 + 3027 HG21 19.6711 0.2505 12.3369 H 88 VAL293 0.0000 + 3028 HG22 21.1394 -0.3529 13.1385 H 88 VAL293 0.0000 + 3029 HG23 20.2506 1.0234 13.8300 H 88 VAL293 0.0000 + 3030 H 21.3891 3.0618 9.3493 H 89 GLN294 0.0000 + 3031 HA 23.5966 4.8362 9.8899 H 89 GLN294 0.0000 + 3032 HB1 23.7419 5.0646 7.4653 H 89 GLN294 0.0000 + 3033 HB2 22.1192 4.3617 7.2777 H 89 GLN294 0.0000 + 3034 HG1 22.9691 2.2337 8.2079 H 89 GLN294 0.0000 + 3035 HG2 24.5959 2.9471 8.2907 H 89 GLN294 0.0000 + 3036 HA 20.5354 8.1609 8.3209 H 90 GLU295 0.0000 + 3037 HE21 23.1980 1.3294 4.8428 H 89 GLN294 0.0000 + 3038 HE22 22.3420 1.2427 6.3760 H 89 GLN294 0.0000 + 3039 H 20.2281 5.3263 8.8541 H 90 GLU295 0.0000 + 3040 HB1 18.0649 8.1787 8.3621 H 90 GLU295 0.0000 + 3041 HB2 18.0818 6.4989 8.9455 H 90 GLU295 0.0000 + 3042 HG1 19.3819 5.9542 6.8003 H 90 GLU295 0.0000 + 3043 HG2 18.8788 7.5635 6.2349 H 90 GLU295 0.0000 + 3044 HA 18.6884 8.3993 12.7501 H 91 ILE296 0.0000 + 3045 H 19.4844 6.1919 11.0818 H 91 ILE296 0.0000 + 3046 HB 19.6257 5.5907 13.4780 H 91 ILE296 0.0000 + 3047 HG11 17.5272 5.8634 12.0772 H 91 ILE296 0.0000 + 3048 HG12 16.8138 6.7114 13.4680 H 91 ILE296 0.0000 + 3049 HA 23.1957 7.8078 14.4156 H 92 THR297 0.0000 + 3050 HG21 18.2491 7.6857 15.1857 H 91 ILE296 0.0000 + 3051 HG22 18.5760 6.0049 15.6660 H 91 ILE296 0.0000 + 3052 HG23 19.9263 7.1212 15.3609 H 91 ILE296 0.0000 + 3053 HD11 17.1242 4.7042 14.8511 H 91 ILE296 0.0000 + 3054 HD12 16.1325 4.3592 13.4159 H 91 ILE296 0.0000 + 3055 HD13 17.8376 3.8562 13.4603 H 91 ILE296 0.0000 + 3056 H 21.7217 6.5368 12.3622 H 92 THR297 0.0000 + 3057 HB 24.1911 6.8103 11.7306 H 92 THR297 0.0000 + 3058 HG1 23.1951 5.2101 13.0986 H 92 THR297 0.0000 + 3059 HG21 25.6995 7.4758 14.2885 H 92 THR297 0.0000 + 3060 HG22 26.3998 6.7289 12.8345 H 92 THR297 0.0000 + 3061 HG23 25.7733 8.3918 12.7661 H 92 THR297 0.0000 + 3062 HA 24.4548 11.0664 11.2257 H 93 GLU298 0.0000 + 3063 H 22.6932 8.7982 10.9959 H 93 GLU298 0.0000 + 3064 HB1 23.2051 11.9422 9.2284 H 93 GLU298 0.0000 + 3065 HB2 22.1468 10.5181 9.3473 H 93 GLU298 0.0000 + 3066 HG1 24.0359 10.4542 7.6310 H 93 GLU298 0.0000 + 3067 HG2 23.8457 9.0475 8.7022 H 93 GLU298 0.0000 + 3068 HA 20.3734 13.4381 12.0724 H 94 TYR299 0.0000 + 3069 H 20.9155 10.6861 11.6173 H 94 TYR299 0.0000 + 3070 HB1 19.0342 10.9223 13.0898 H 94 TYR299 0.0000 + 3071 HB2 18.6069 11.8724 11.6486 H 94 TYR299 0.0000 + 3072 H 21.4384 10.8550 14.3309 H 95 ALA300 0.0000 + 3073 HD1 17.9953 14.4234 12.1504 H 94 TYR299 0.0000 + 3074 HD2 17.8507 11.2521 15.0367 H 94 TYR299 0.0000 + 3075 HE1 16.4361 15.7648 13.5316 H 94 TYR299 0.0000 + 3076 HE2 16.2816 12.5787 16.4217 H 94 TYR299 0.0000 + 3077 HH 14.6103 15.2189 15.3075 H 94 TYR299 0.0000 + 3078 HA 21.0957 12.3022 16.7508 H 95 ALA300 0.0000 + 3079 HA 25.5825 13.7938 16.0494 H 96 LYS301 0.0000 + 3080 HB1 23.2176 10.2488 16.0213 H 95 ALA300 0.0000 + 3081 HB2 22.7923 10.7564 17.6718 H 95 ALA300 0.0000 + 3082 HB3 21.5989 9.8996 16.6698 H 95 ALA300 0.0000 + 3083 H 23.7763 12.2867 14.4126 H 96 LYS301 0.0000 + 3084 HB1 26.7479 14.2216 13.8684 H 96 LYS301 0.0000 + 3085 HB2 25.3950 13.4078 13.0498 H 96 LYS301 0.0000 + 3086 HG1 25.9371 11.4712 14.7574 H 96 LYS301 0.0000 + 3087 HG2 27.5272 12.2643 14.8270 H 96 LYS301 0.0000 + 3088 HD1 26.1832 11.3936 12.2529 H 96 LYS301 0.0000 + 3089 HD2 27.3396 10.3891 13.1564 H 96 LYS301 0.0000 + 3090 HE1 29.0799 12.0483 12.8440 H 96 LYS301 0.0000 + 3091 HE2 27.9310 13.1404 12.0378 H 96 LYS301 0.0000 + 3092 HZ1 27.6566 11.4807 10.3138 H 96 LYS301 0.0000 + 3093 HZ2 29.2522 11.9087 10.4477 H 96 LYS301 0.0000 + 3094 HZ3 28.7274 10.4628 11.0652 H 96 LYS301 0.0000 + 3095 H 22.7551 14.6942 14.3085 H 97 SER302 0.0000 + 3096 HA 23.5473 17.5184 14.0051 H 97 SER302 0.0000 + 3097 HB1 21.9037 16.0661 12.5352 H 97 SER302 0.0000 + 3098 HB2 21.5661 17.7871 12.8293 H 97 SER302 0.0000 + 3099 HG 20.2186 17.1364 14.6162 H 97 SER302 0.0000 + 3100 HA 20.6590 17.6843 17.7430 H 98 ILE303 0.0000 + 3101 H 22.4564 15.6488 16.6111 H 98 ILE303 0.0000 + 3102 HB 21.9660 15.2641 19.0573 H 98 ILE303 0.0000 + 3103 HG11 20.5547 14.7015 17.0980 H 98 ILE303 0.0000 + 3104 HG12 19.1975 15.5721 17.8480 H 98 ILE303 0.0000 + 3105 HG21 19.6064 16.9909 19.9173 H 98 ILE303 0.0000 + 3106 HG22 20.1717 15.5247 20.7498 H 98 ILE303 0.0000 + 3107 HG23 21.2148 16.9630 20.6755 H 98 ILE303 0.0000 + 3108 HD11 19.2057 13.9739 19.7181 H 98 ILE303 0.0000 + 3109 HD12 18.9805 13.1503 18.1582 H 98 ILE303 0.0000 + 3110 HD13 20.5630 13.1033 18.9682 H 98 ILE303 0.0000 + 3111 HA 24.1639 20.1020 18.9777 H 99 PRO304 0.0000 + 3112 HB1 23.3361 22.0980 19.6857 H 99 PRO304 0.0000 + 3113 HB2 22.3956 21.3542 20.9989 H 99 PRO304 0.0000 + 3114 HG1 21.6641 21.8018 18.1424 H 99 PRO304 0.0000 + 3115 HG2 20.6457 21.8527 19.5994 H 99 PRO304 0.0000 + 3116 HD1 20.3221 19.5458 19.6084 H 99 PRO304 0.0000 + 3117 HD2 20.6038 19.7510 17.8646 H 99 PRO304 0.0000 + 3118 HA1 25.2387 18.7251 23.0132 H 100 GLY305 0.0000 + 3119 HA2 26.8056 19.2156 22.3301 H 100 GLY305 0.0000 + 3120 H 25.7691 19.5505 20.2202 H 100 GLY305 0.0000 + 3121 H 24.8626 16.9668 20.4998 H 101 PHE306 0.0000 + 3122 HA 25.6426 14.5948 21.8068 H 101 PHE306 0.0000 + 3123 HB1 25.0446 14.9590 18.8802 H 101 PHE306 0.0000 + 3124 HB2 23.8408 14.7857 20.1776 H 101 PHE306 0.0000 + 3125 HD1 23.6765 12.6533 21.4328 H 101 PHE306 0.0000 + 3126 HD2 26.2084 13.0830 18.0053 H 101 PHE306 0.0000 + 3127 HE1 23.8543 10.1758 21.2633 H 101 PHE306 0.0000 + 3128 HE2 26.3950 10.6103 17.8149 H 101 PHE306 0.0000 + 3129 HZ 25.2032 9.1476 19.4482 H 101 PHE306 0.0000 + 3130 HA 29.2093 13.8632 18.8594 H 102 VAL307 0.0000 + 3131 H 27.2326 15.9767 18.8651 H 102 VAL307 0.0000 + 3132 HA 31.6652 16.9295 21.4740 H 103 ASN308 0.0000 + 3133 HB 30.4416 15.2835 17.2220 H 102 VAL307 0.0000 + 3134 HG11 27.4456 15.0812 16.7610 H 102 VAL307 0.0000 + 3135 HG12 28.6778 15.2781 15.4940 H 102 VAL307 0.0000 + 3136 HG13 28.6421 13.7966 16.4771 H 102 VAL307 0.0000 + 3137 HG21 29.9467 17.4954 18.1830 H 102 VAL307 0.0000 + 3138 HG22 29.4474 17.4213 16.4778 H 102 VAL307 0.0000 + 3139 HG23 28.2286 17.3013 17.7672 H 102 VAL307 0.0000 + 3140 H 28.7972 16.5511 20.8760 H 103 ASN308 0.0000 + 3141 HB1 30.7215 18.3373 23.3778 H 103 ASN308 0.0000 + 3142 HB2 29.1048 17.9908 22.7230 H 103 ASN308 0.0000 + 3143 HD21 31.4283 19.9973 19.9800 H 103 ASN308 0.0000 + 3144 HD22 31.9329 18.4451 20.6332 H 103 ASN308 0.0000 + 3145 HA 30.1710 14.2668 25.0664 H 104 LEU309 0.0000 + 3146 H 29.3187 14.5986 22.2608 H 104 LEU309 0.0000 + 3147 HB1 28.7197 12.3221 25.0674 H 104 LEU309 0.0000 + 3148 HB2 28.5183 12.4543 23.3054 H 104 LEU309 0.0000 + 3149 HG 27.2872 14.6324 23.7789 H 104 LEU309 0.0000 + 3150 HD11 26.1754 11.9499 24.6943 H 104 LEU309 0.0000 + 3151 HD12 25.2031 13.3560 24.2046 H 104 LEU309 0.0000 + 3152 HD13 26.2475 12.5407 23.0185 H 104 LEU309 0.0000 + 3153 HA 33.5582 11.5325 24.6764 H 105 ASP310 0.0000 + 3154 HD21 27.9620 14.9232 26.1340 H 104 LEU309 0.0000 + 3155 HD22 26.1960 14.7745 25.9866 H 104 LEU309 0.0000 + 3156 HD23 27.1603 13.3929 26.5557 H 104 LEU309 0.0000 + 3157 H 31.1601 12.3216 25.9157 H 105 ASP310 0.0000 + 3158 HB1 31.8064 9.8033 26.4694 H 105 ASP310 0.0000 + 3159 HB2 32.8620 11.1064 27.0611 H 105 ASP310 0.0000 + 3160 HA 32.1034 9.4559 21.0865 H 106 LEU311 0.0000 + 3161 H 34.0112 10.2577 22.9245 H 106 LEU311 0.0000 + 3162 HB1 34.6327 7.8710 21.5370 H 106 LEU311 0.0000 + 3163 HB2 34.6453 9.5171 20.8643 H 106 LEU311 0.0000 + 3164 HG 33.5719 6.9765 19.6509 H 106 LEU311 0.0000 + 3165 HD11 32.8994 9.8343 18.8208 H 106 LEU311 0.0000 + 3166 HD12 32.4953 8.3697 17.8967 H 106 LEU311 0.0000 + 3167 HD13 31.7610 8.6448 19.4928 H 106 LEU311 0.0000 + 3168 HA 32.1505 4.9923 23.0668 H 107 ASN312 0.0000 + 3169 HD21 35.9174 7.6046 19.1723 H 106 LEU311 0.0000 + 3170 HD22 34.9144 7.7417 17.7102 H 106 LEU311 0.0000 + 3171 HD23 35.3803 9.2036 18.6092 H 106 LEU311 0.0000 + 3172 H 33.5326 7.3602 23.6289 H 107 ASN312 0.0000 + 3173 HB1 32.3714 4.5230 25.5236 H 107 ASN312 0.0000 + 3174 HB2 32.9247 6.1990 25.7410 H 107 ASN312 0.0000 + 3175 HA 28.4838 6.4098 25.6783 H 108 ASP313 0.0000 + 3176 HD21 36.2420 5.5193 24.9031 H 107 ASN312 0.0000 + 3177 HD22 35.0507 6.5998 25.6131 H 107 ASN312 0.0000 + 3178 H 30.9477 7.7882 25.0358 H 108 ASP313 0.0000 + 3179 HB1 27.6593 8.7991 26.1481 H 108 ASP313 0.0000 + 3180 HB2 29.3231 9.3030 25.7736 H 108 ASP313 0.0000 + 3181 HA 26.9590 8.9122 21.7958 H 109 GLN314 0.0000 + 3182 H 29.5297 8.4626 22.9708 H 109 GLN314 0.0000 + 3183 HB1 28.3796 8.6968 19.5907 H 109 GLN314 0.0000 + 3184 HB2 29.7522 8.6521 20.7204 H 109 GLN314 0.0000 + 3185 HG1 29.1992 10.8465 21.5445 H 109 GLN314 0.0000 + 3186 HG2 27.7339 10.8901 20.5379 H 109 GLN314 0.0000 + 3187 HA 27.8043 4.7557 19.5485 H 110 VAL315 0.0000 + 3188 HE21 31.2704 12.1559 19.0875 H 109 GLN314 0.0000 + 3189 HE22 30.9046 11.8658 20.7824 H 109 GLN314 0.0000 + 3190 H 29.3135 6.2507 21.4595 H 110 VAL315 0.0000 + 3191 HB 30.0629 4.0845 21.4524 H 110 VAL315 0.0000 + 3192 HG11 28.7114 2.1880 19.4947 H 110 VAL315 0.0000 + 3193 HG12 30.2130 1.8640 20.3906 H 110 VAL315 0.0000 + 3194 HG13 28.6772 2.0505 21.2674 H 110 VAL315 0.0000 + 3195 HA 26.2254 2.4082 23.4060 H 111 THR316 0.0000 + 3196 HG21 30.5515 5.4391 19.4313 H 110 VAL315 0.0000 + 3197 HG22 31.2906 3.8273 19.2967 H 110 VAL315 0.0000 + 3198 HG23 29.7960 4.1973 18.4069 H 110 VAL315 0.0000 + 3199 H 27.9202 4.6955 23.0983 H 111 THR316 0.0000 + 3200 HB 26.9192 4.7237 25.2339 H 111 THR316 0.0000 + 3201 HG1 28.5968 3.2014 24.7027 H 111 THR316 0.0000 + 3202 HG21 25.3270 2.2139 25.8913 H 111 THR316 0.0000 + 3203 HG22 25.9136 3.4096 27.0697 H 111 THR316 0.0000 + 3204 HG23 24.6933 3.8753 25.8629 H 111 THR316 0.0000 + 3205 H 25.5333 5.9352 23.2939 H 112 LEU317 0.0000 + 3206 HA 22.7520 5.6180 23.9291 H 112 LEU317 0.0000 + 3207 HB1 22.4896 7.8467 22.8121 H 112 LEU317 0.0000 + 3208 HB2 24.2076 7.7588 22.3616 H 112 LEU317 0.0000 + 3209 HG 24.8605 7.8016 24.7049 H 112 LEU317 0.0000 + 3210 HD11 22.8128 9.9563 24.0231 H 112 LEU317 0.0000 + 3211 HD12 24.0891 10.0949 25.2537 H 112 LEU317 0.0000 + 3212 HD13 24.5228 9.9506 23.5351 H 112 LEU317 0.0000 + 3213 HD21 22.9268 6.5689 25.6531 H 112 LEU317 0.0000 + 3214 HD22 23.1604 8.1177 26.4952 H 112 LEU317 0.0000 + 3215 HD23 21.8630 7.9472 25.2909 H 112 LEU317 0.0000 + 3216 HA 22.2081 5.2999 19.2193 H 113 LEU318 0.0000 + 3217 H 24.5928 5.5147 20.8625 H 113 LEU318 0.0000 + 3218 HB1 24.1025 4.0359 17.7653 H 113 LEU318 0.0000 + 3219 HB2 25.1224 4.9804 18.8744 H 113 LEU318 0.0000 + 3220 HG 23.7670 5.7613 16.4488 H 113 LEU318 0.0000 + 3221 HD11 23.3963 7.5352 18.8815 H 113 LEU318 0.0000 + 3222 HD12 23.0818 8.0026 17.1948 H 113 LEU318 0.0000 + 3223 HD13 22.1053 6.7294 17.9615 H 113 LEU318 0.0000 + 3224 HA 23.5438 0.6337 19.4944 H 114 LYS319 0.0000 + 3225 HD21 26.1686 5.9338 16.8763 H 113 LEU318 0.0000 + 3226 HD22 25.4801 7.5491 16.5947 H 113 LEU318 0.0000 + 3227 HD23 25.8678 7.0238 18.2489 H 113 LEU318 0.0000 + 3228 H 24.4391 2.9943 20.7444 H 114 LYS319 0.0000 + 3229 HB1 24.4279 1.0289 22.3704 H 114 LYS319 0.0000 + 3230 HB2 25.4935 0.7477 20.9747 H 114 LYS319 0.0000 + 3231 HG1 24.6156 -1.4971 20.7013 H 114 LYS319 0.0000 + 3232 HG2 23.4249 -1.2243 21.9936 H 114 LYS319 0.0000 + 3233 HD1 25.2766 -0.8916 23.6072 H 114 LYS319 0.0000 + 3234 HD2 26.4495 -1.2151 22.3102 H 114 LYS319 0.0000 + 3235 HA 20.2079 0.2089 22.7399 H 115 TYR320 0.0000 + 3236 HE1 24.3054 -3.1721 23.1664 H 114 LYS319 0.0000 + 3237 HE2 25.9546 -3.1615 23.8316 H 114 LYS319 0.0000 + 3238 HZ1 26.7849 -3.5516 21.6180 H 114 LYS319 0.0000 + 3239 HZ2 25.7218 -4.7451 22.0569 H 114 LYS319 0.0000 + 3240 HZ3 25.2477 -3.5614 20.9980 H 114 LYS319 0.0000 + 3241 H 22.4039 2.1188 22.5052 H 115 TYR320 0.0000 + 3242 HB1 19.6584 1.6421 24.7574 H 115 TYR320 0.0000 + 3243 HB2 21.1306 2.5644 24.3772 H 115 TYR320 0.0000 + 3244 H 20.5198 3.4431 21.4167 H 116 GLY321 0.0000 + 3245 HD1 23.3396 1.5767 24.7155 H 115 TYR320 0.0000 + 3246 HD2 19.7606 -0.6333 25.5212 H 115 TYR320 0.0000 + 3247 HE1 24.6841 -0.1734 25.8810 H 115 TYR320 0.0000 + 3248 HE2 21.0809 -2.3788 26.6689 H 115 TYR320 0.0000 + 3249 HH 24.1688 -2.0534 27.7059 H 115 TYR320 0.0000 + 3250 HA1 18.8082 5.0141 21.0541 H 116 GLY321 0.0000 + 3251 HA2 17.6405 3.8995 21.8002 H 116 GLY321 0.0000 + 3252 HA 18.2143 3.7031 17.0031 H 117 VAL322 0.0000 + 3253 H 19.6678 2.8394 19.1920 H 117 VAL322 0.0000 + 3254 HB 20.0892 1.4428 17.5270 H 117 VAL322 0.0000 + 3255 HG11 18.5891 1.8600 14.9366 H 117 VAL322 0.0000 + 3256 HG12 19.9705 0.7679 15.1846 H 117 VAL322 0.0000 + 3257 HG13 18.4320 0.4597 16.0215 H 117 VAL322 0.0000 + 3258 HG21 20.8522 3.7474 17.1536 H 117 VAL322 0.0000 + 3259 HG22 21.3589 2.6892 15.8172 H 117 VAL322 0.0000 + 3260 HG23 19.9802 3.7921 15.6044 H 117 VAL322 0.0000 + 3261 H 17.6207 0.4760 18.5807 H 118 HIS323 0.0000 + 3262 HA 15.5802 -0.0640 16.6219 H 118 HIS323 0.0000 + 3263 HB1 14.8565 -1.8469 18.3156 H 118 HIS323 0.0000 + 3264 HB2 16.2748 -1.3347 19.2582 H 118 HIS323 0.0000 + 3265 HD1 18.6153 -1.9013 18.3309 H 118 HIS323 0.0000 + 3266 HD2 15.4507 -3.1995 15.9019 H 118 HIS323 0.0000 + 3267 HA 12.6762 1.4200 20.1656 H 119 GLU324 0.0000 + 3268 HE1 19.6595 -3.3826 16.5425 H 118 HIS323 0.0000 + 3269 H 15.5058 1.3887 19.8469 H 119 GLU324 0.0000 + 3270 HB1 13.1303 3.5197 21.5166 H 119 GLU324 0.0000 + 3271 HB2 14.8369 3.3480 21.0471 H 119 GLU324 0.0000 + 3272 HA 12.8610 5.4280 17.5853 H 120 ILE325 0.0000 + 3273 HG1 14.9061 1.1495 22.1399 H 119 GLU324 0.0000 + 3274 HG2 13.2076 1.3471 22.6286 H 119 GLU324 0.0000 + 3275 H 14.9283 3.5725 18.4323 H 120 ILE325 0.0000 + 3276 HB 15.7158 4.9848 16.6624 H 120 ILE325 0.0000 + 3277 HG11 15.1946 5.9799 18.9206 H 120 ILE325 0.0000 + 3278 HG12 14.4082 7.3267 18.0660 H 120 ILE325 0.0000 + 3279 HA 13.2209 2.9621 13.4858 H 121 ILE326 0.0000 + 3280 HG21 13.7297 7.1053 15.7120 H 120 ILE325 0.0000 + 3281 HG22 15.4638 7.0659 15.3195 H 120 ILE325 0.0000 + 3282 HG23 14.3885 5.7795 14.7267 H 120 ILE325 0.0000 + 3283 HD11 16.5221 7.8819 16.9959 H 120 ILE325 0.0000 + 3284 HD12 16.6529 7.9093 18.7692 H 120 ILE325 0.0000 + 3285 HD13 17.3085 6.5351 17.8504 H 120 ILE325 0.0000 + 3286 H 14.3851 2.5708 16.0641 H 121 ILE326 0.0000 + 3287 HB 14.1275 0.4904 14.9919 H 121 ILE326 0.0000 + 3288 HG11 15.6822 2.2249 13.9346 H 121 ILE326 0.0000 + 3289 HG12 15.0998 1.6232 12.3658 H 121 ILE326 0.0000 + 3290 HG21 12.9072 0.5475 12.2004 H 121 ILE326 0.0000 + 3291 HG22 13.7099 -0.8511 12.9500 H 121 ILE326 0.0000 + 3292 HG23 12.1964 -0.2202 13.6384 H 121 ILE326 0.0000 + 3293 HA 9.5443 0.4975 15.0900 H 122 TYR327 0.0000 + 3294 HD11 15.9472 -0.6400 12.9193 H 121 ILE326 0.0000 + 3295 HD12 17.2485 0.5705 12.9797 H 121 ILE326 0.0000 + 3296 HD13 16.5296 -0.0383 14.4881 H 121 ILE326 0.0000 + 3297 H 11.9612 1.3711 16.4420 H 122 TYR327 0.0000 + 3298 HB1 8.7467 -0.1015 17.3471 H 122 TYR327 0.0000 + 3299 HB2 10.1618 0.7120 18.0529 H 122 TYR327 0.0000 + 3300 HD1 10.1526 -1.3174 14.9324 H 122 TYR327 0.0000 + 3301 HA 7.7915 4.3698 17.2772 H 123 THR328 0.0000 + 3302 HD2 11.2389 -1.1955 19.0705 H 122 TYR327 0.0000 + 3303 HE1 11.5827 -3.2975 14.6119 H 122 TYR327 0.0000 + 3304 HE2 12.6686 -3.1928 18.7521 H 122 TYR327 0.0000 + 3305 HH 13.7168 -4.2192 15.8103 H 122 TYR327 0.0000 + 3306 H 10.4776 3.3820 16.8644 H 123 THR328 0.0000 + 3307 HA 8.5729 6.4169 13.1048 H 124 MET329 0.0000 + 3308 HB 10.4890 5.7741 17.0666 H 123 THR328 0.0000 + 3309 HG1 10.0957 4.5112 18.9744 H 123 THR328 0.0000 + 3310 HG21 7.7956 6.9907 17.7708 H 123 THR328 0.0000 + 3311 HG22 9.3708 7.8063 17.8979 H 123 THR328 0.0000 + 3312 HG23 8.7444 7.3256 16.3045 H 123 THR328 0.0000 + 3313 H 10.2870 4.7590 14.7476 H 124 MET329 0.0000 + 3314 HB1 10.3912 6.1018 11.4079 H 124 MET329 0.0000 + 3315 HB2 11.1970 5.0105 12.5579 H 124 MET329 0.0000 + 3316 HG1 11.3911 6.7962 14.1924 H 124 MET329 0.0000 + 3317 HG2 10.4478 7.8931 13.1583 H 124 MET329 0.0000 + 3318 HE1 11.3857 9.4586 11.3920 H 124 MET329 0.0000 + 3319 HE2 12.8468 9.1050 10.4420 H 124 MET329 0.0000 + 3320 HE3 11.4438 8.0159 10.3540 H 124 MET329 0.0000 + 3321 HA 8.2020 2.1881 10.7134 H 125 LEU330 0.0000 + 3322 H 9.2170 2.9555 13.2598 H 125 LEU330 0.0000 + 3323 HB1 7.9992 0.7946 13.3944 H 125 LEU330 0.0000 + 3324 HB2 9.3810 0.7067 12.2785 H 125 LEU330 0.0000 + 3325 HG 6.6353 -0.3659 11.6231 H 125 LEU330 0.0000 + 3326 HD11 9.4008 -0.7948 10.4265 H 125 LEU330 0.0000 + 3327 HD12 7.9064 -1.5978 9.8931 H 125 LEU330 0.0000 + 3328 HD13 8.0858 0.1616 9.7064 H 125 LEU330 0.0000 + 3329 HA 4.0069 2.2948 13.1832 H 126 ALA331 0.0000 + 3330 HD21 7.5451 -1.5445 13.5918 H 125 LEU330 0.0000 + 3331 HD22 7.5750 -2.5910 12.1544 H 125 LEU330 0.0000 + 3332 HD23 9.0732 -1.8217 12.7254 H 125 LEU330 0.0000 + 3333 H 6.6688 3.1424 13.7441 H 126 ALA331 0.0000 + 3334 HB1 4.9860 4.6591 14.8260 H 126 ALA331 0.0000 + 3335 HB2 3.3501 3.9641 14.8848 H 126 ALA331 0.0000 + 3336 HB3 4.7461 2.9985 15.4152 H 126 ALA331 0.0000 + 3337 H 5.8118 5.2202 12.2504 H 127 SER332 0.0000 + 3338 HA 3.5920 6.7537 11.3348 H 127 SER332 0.0000 + 3339 HB1 5.2693 7.8658 9.8297 H 127 SER332 0.0000 + 3340 HB2 6.4629 6.6587 10.3595 H 127 SER332 0.0000 + 3341 HG 6.1303 7.3998 12.5342 H 127 SER332 0.0000 + 3342 H 5.2624 4.0166 9.9066 H 128 LEU333 0.0000 + 3343 HA 3.9643 4.5357 7.2958 H 128 LEU333 0.0000 + 3344 HB1 5.3579 2.7957 6.4320 H 128 LEU333 0.0000 + 3345 HB2 5.8171 2.2809 8.0710 H 128 LEU333 0.0000 + 3346 HG 7.1195 4.2887 8.3881 H 128 LEU333 0.0000 + 3347 HD11 7.6411 2.9553 5.7182 H 128 LEU333 0.0000 + 3348 HD12 8.8312 3.8736 6.6683 H 128 LEU333 0.0000 + 3349 HD13 8.1551 2.3606 7.3134 H 128 LEU333 0.0000 + 3350 HD21 5.7482 5.8730 7.0903 H 128 LEU333 0.0000 + 3351 HD22 7.4477 5.9231 6.5690 H 128 LEU333 0.0000 + 3352 HD23 6.2397 5.0695 5.5819 H 128 LEU333 0.0000 + 3353 H 2.8784 3.1949 10.0613 H 129 MET334 0.0000 + 3354 HA 1.4738 1.0141 8.5601 H 129 MET334 0.0000 + 3355 HB1 1.1739 -0.1691 10.5887 H 129 MET334 0.0000 + 3356 HB2 1.7655 1.2040 11.5517 H 129 MET334 0.0000 + 3357 HG1 4.0270 0.8054 10.5414 H 129 MET334 0.0000 + 3358 HG2 3.3703 -0.6982 9.8554 H 129 MET334 0.0000 + 3359 HA -2.1744 2.3207 10.7372 H 130 ASN335 0.0000 + 3360 HE1 5.2933 -1.8876 11.3794 H 129 MET334 0.0000 + 3361 HE2 4.5399 -2.7937 12.7113 H 129 MET334 0.0000 + 3362 HE3 3.7732 -2.7694 11.1069 H 129 MET334 0.0000 + 3363 H -0.6317 0.4849 8.9898 H 130 ASN335 0.0000 + 3364 HB1 -2.4975 3.1900 8.4134 H 130 ASN335 0.0000 + 3365 HB2 -3.9935 2.5945 9.1683 H 130 ASN335 0.0000 + 3366 HA -4.0371 -1.3012 12.0592 H 131 LYS336 0.0000 + 3367 HD21 -3.2857 -0.5381 6.9310 H 130 ASN335 0.0000 + 3368 HD22 -2.8549 -0.2786 8.6156 H 130 ASN335 0.0000 + 3369 H -4.6208 1.0014 10.5147 H 131 LYS336 0.0000 + 3370 HB1 -6.5950 -1.7595 11.1784 H 131 LYS336 0.0000 + 3371 HB2 -6.4240 -0.0004 10.9810 H 131 LYS336 0.0000 + 3372 HG1 -5.4023 -0.7581 13.5677 H 131 LYS336 0.0000 + 3373 HG2 -7.0222 -1.4591 13.3508 H 131 LYS336 0.0000 + 3374 HD1 -7.7998 0.8385 12.6204 H 131 LYS336 0.0000 + 3375 HD2 -6.2170 1.4573 13.1440 H 131 LYS336 0.0000 + 3376 HA -4.6836 -4.0373 8.4885 H 132 ASP337 0.0000 + 3377 HE1 -6.7367 0.4470 15.4265 H 131 LYS336 0.0000 + 3378 HE2 -8.4003 0.2275 14.8377 H 131 LYS336 0.0000 + 3379 HZ1 -8.4821 2.5857 14.3724 H 131 LYS336 0.0000 + 3380 HZ2 -8.1287 2.3313 15.9717 H 131 LYS336 0.0000 + 3381 HZ3 -6.9316 2.7903 14.9211 H 131 LYS336 0.0000 + 3382 H -4.4857 -1.0889 8.5552 H 132 ASP337 0.0000 + 3383 HB1 -5.3809 -3.7845 6.1831 H 132 ASP337 0.0000 + 3384 HB2 -5.0617 -2.0370 6.2657 H 132 ASP337 0.0000 + 3385 HA1 -0.8003 -3.1650 5.9208 H 133 GLY338 0.0000 + 3386 HA2 -0.3250 -3.9570 7.4404 H 133 GLY338 0.0000 + 3387 H -2.0877 -1.8767 8.1401 H 133 GLY338 0.0000 + 3388 H 1.5509 -2.9058 5.8202 H 134 VAL339 0.0000 + 3389 HA 2.3048 -0.3147 7.0437 H 134 VAL339 0.0000 + 3390 HB 3.2110 -1.9324 8.5944 H 134 VAL339 0.0000 + 3391 HG11 4.3478 -3.3450 6.1605 H 134 VAL339 0.0000 + 3392 HG12 4.6513 -3.7993 7.8527 H 134 VAL339 0.0000 + 3393 HG13 3.0075 -3.9102 7.1835 H 134 VAL339 0.0000 + 3394 HG21 4.7425 -0.1057 8.0492 H 134 VAL339 0.0000 + 3395 HG22 5.6360 -1.6045 8.3923 H 134 VAL339 0.0000 + 3396 HG23 5.4226 -1.0612 6.7124 H 134 VAL339 0.0000 + 3397 H 3.7458 0.8968 5.8308 H 135 LEU340 0.0000 + 3398 HA 3.9256 0.1887 2.9926 H 135 LEU340 0.0000 + 3399 HB1 5.1491 2.3576 2.8414 H 135 LEU340 0.0000 + 3400 HB2 5.0333 2.5072 4.6096 H 135 LEU340 0.0000 + 3401 HG 2.5451 2.5925 4.3619 H 135 LEU340 0.0000 + 3402 HD11 4.1702 4.7033 2.8893 H 135 LEU340 0.0000 + 3403 HD12 2.5426 4.9351 3.5672 H 135 LEU340 0.0000 + 3404 HD13 3.9187 4.6169 4.6477 H 135 LEU340 0.0000 + 3405 HD21 2.3907 1.4847 2.1689 H 135 LEU340 0.0000 + 3406 HD22 1.6478 3.0995 2.1137 H 135 LEU340 0.0000 + 3407 HD23 3.2621 2.8391 1.4148 H 135 LEU340 0.0000 + 3408 HA 8.3086 -0.6000 3.4309 H 136 ILE341 0.0000 + 3409 H 5.7965 -0.2808 1.8478 H 136 ILE341 0.0000 + 3410 HB 8.7499 -2.7851 2.5090 H 136 ILE341 0.0000 + 3411 HG11 7.7205 -2.2405 0.2821 H 136 ILE341 0.0000 + 3412 HG12 6.1258 -2.5616 1.0005 H 136 ILE341 0.0000 + 3413 HG21 5.8571 -2.6732 3.4545 H 136 ILE341 0.0000 + 3414 HG22 6.8820 -4.1263 3.4272 H 136 ILE341 0.0000 + 3415 HG23 7.2945 -2.7672 4.4974 H 136 ILE341 0.0000 + 3416 HA 11.5187 -0.0912 0.2984 H 137 SER342 0.0000 + 3417 HD11 6.7882 -4.8852 1.4323 H 136 ILE341 0.0000 + 3418 HD12 6.9201 -4.4776 -0.2937 H 136 ILE341 0.0000 + 3419 HD13 8.3829 -4.5641 0.7138 H 136 ILE341 0.0000 + 3420 H 10.1964 -0.9260 1.9841 H 137 SER342 0.0000 + 3421 HB1 10.8762 -0.7298 -1.9151 H 137 SER342 0.0000 + 3422 HB2 9.1511 -0.7270 -1.4831 H 137 SER342 0.0000 + 3423 HG 9.5970 -2.4805 -0.0145 H 137 SER342 0.0000 + 3424 H 10.9368 2.0641 1.4561 H 138 GLU343 0.0000 + 3425 HA 10.5449 4.3369 1.2348 H 138 GLU343 0.0000 + 3426 HB1 10.7515 5.2876 -1.0560 H 138 GLU343 0.0000 + 3427 HB2 10.8162 3.6290 -1.6944 H 138 GLU343 0.0000 + 3428 HG1 12.8720 3.3381 -0.2066 H 138 GLU343 0.0000 + 3429 HG2 12.8594 5.1113 -0.0728 H 138 GLU343 0.0000 + 3430 HA1 6.3012 4.4431 0.2130 H 139 GLY344 0.0000 + 3431 HA2 5.9141 2.8781 0.9635 H 139 GLY344 0.0000 + 3432 H 8.1987 2.2992 0.9045 H 139 GLY344 0.0000 + 3433 H 7.7447 1.9189 -1.5301 H 140 GLN345 0.0000 + 3434 HA 5.8445 2.3281 -3.7165 H 140 GLN345 0.0000 + 3435 HB1 7.2978 0.8277 -4.9675 H 140 GLN345 0.0000 + 3436 HB2 8.1430 0.3638 -3.4732 H 140 GLN345 0.0000 + 3437 HG1 8.8509 2.7372 -3.2098 H 140 GLN345 0.0000 + 3438 HG2 8.1250 3.0838 -4.7958 H 140 GLN345 0.0000 + 3439 HE21 11.8708 1.6129 -4.5115 H 140 GLN345 0.0000 + 3440 HE22 10.9258 2.1692 -3.1374 H 140 GLN345 0.0000 + 3441 H 6.2616 0.1130 -1.0898 H 141 GLY346 0.0000 + 3442 HA1 5.4362 -2.2770 -1.4136 H 141 GLY346 0.0000 + 3443 HA2 4.0660 -1.5388 -2.2738 H 141 GLY346 0.0000 + 3444 H 2.7836 -2.7240 -0.7321 H 142 PHE347 0.0000 + 3445 HA 2.7586 -1.6098 2.0347 H 142 PHE347 0.0000 + 3446 HB1 0.3444 -1.8727 0.1966 H 142 PHE347 0.0000 + 3447 HB2 1.0963 -0.3355 0.6805 H 142 PHE347 0.0000 + 3448 HD1 1.1549 0.1990 3.2165 H 142 PHE347 0.0000 + 3449 HD2 -1.3759 -2.7977 1.4810 H 142 PHE347 0.0000 + 3450 HE1 -0.3303 0.3064 5.2041 H 142 PHE347 0.0000 + 3451 HE2 -2.8639 -2.6985 3.4588 H 142 PHE347 0.0000 + 3452 HZ -2.3486 -1.1451 5.3289 H 142 PHE347 0.0000 + 3453 HA 2.0623 -5.9944 2.2359 H 143 MET348 0.0000 + 3454 H 3.0531 -3.3634 3.2262 H 143 MET348 0.0000 + 3455 HA -1.1972 -5.4288 5.1000 H 144 THR349 0.0000 + 3456 HB1 3.8866 -5.4095 4.5830 H 143 MET348 0.0000 + 3457 HB2 4.4825 -5.6101 2.9195 H 143 MET348 0.0000 + 3458 HG1 3.3125 -7.8758 2.9627 H 143 MET348 0.0000 + 3459 HG2 3.1960 -7.6424 4.7218 H 143 MET348 0.0000 + 3460 HE1 6.1810 -6.3642 2.4018 H 143 MET348 0.0000 + 3461 HE2 7.2743 -7.7658 2.4552 H 143 MET348 0.0000 + 3462 HE3 5.7110 -7.8889 1.6164 H 143 MET348 0.0000 + 3463 H 0.3167 -6.8866 3.1220 H 144 THR349 0.0000 + 3464 HB -2.9464 -6.8652 4.6361 H 144 THR349 0.0000 + 3465 HG1 -1.8867 -8.7431 5.5480 H 144 THR349 0.0000 + 3466 HG21 -1.0552 -7.4527 2.3160 H 144 THR349 0.0000 + 3467 HG22 -2.8224 -7.6497 2.2915 H 144 THR349 0.0000 + 3468 HG23 -2.1107 -6.0285 2.4571 H 144 THR349 0.0000 + 3469 HA 0.1429 -7.0411 8.8667 H 145 ARG350 0.0000 + 3470 H -1.7966 -5.8930 7.1219 H 145 ARG350 0.0000 + 3471 HB1 -2.7711 -6.3272 9.2447 H 145 ARG350 0.0000 + 3472 HB2 -1.3636 -5.2786 9.5311 H 145 ARG350 0.0000 + 3473 HG1 -0.7321 -6.8306 11.4332 H 145 ARG350 0.0000 + 3474 HG2 -2.3170 -7.6076 11.2170 H 145 ARG350 0.0000 + 3475 HD1 -3.3750 -5.3333 11.3312 H 145 ARG350 0.0000 + 3476 HD2 -1.7761 -4.6566 11.7161 H 145 ARG350 0.0000 + 3477 HE -2.3040 -6.5274 13.7184 H 145 ARG350 0.0000 + 3478 HA -3.1197 -10.6423 9.1689 H 146 GLU351 0.0000 + 3479 HH11 -4.4814 -3.1191 13.9185 H 145 ARG350 0.0000 + 3480 HH12 -3.7682 -3.6031 12.3862 H 145 ARG350 0.0000 + 3481 HH21 -4.1959 -4.4017 15.7770 H 145 ARG350 0.0000 + 3482 HH22 -3.2590 -5.8869 15.6936 H 145 ARG350 0.0000 + 3483 H -2.9932 -8.2649 7.6376 H 146 GLU351 0.0000 + 3484 HA -0.7804 -12.7101 5.4057 H 147 PHE352 0.0000 + 3485 HB1 -3.9359 -10.5540 6.2663 H 146 GLU351 0.0000 + 3486 HB2 -4.8032 -9.5893 7.4827 H 146 GLU351 0.0000 + 3487 HG1 -5.0612 -11.8193 8.7541 H 146 GLU351 0.0000 + 3488 HG2 -4.6209 -12.5795 7.2079 H 146 GLU351 0.0000 + 3489 H -1.8033 -10.1644 5.8819 H 147 PHE352 0.0000 + 3490 HB1 0.2089 -9.9654 4.6494 H 147 PHE352 0.0000 + 3491 HB2 -0.7329 -11.1172 3.6753 H 147 PHE352 0.0000 + 3492 HA 3.3568 -11.4891 7.4076 H 148 LEU353 0.0000 + 3493 HD1 0.4421 -13.4177 3.1920 H 147 PHE352 0.0000 + 3494 HD2 2.4922 -9.8183 4.2888 H 147 PHE352 0.0000 + 3495 HE1 2.5250 -14.2901 2.1743 H 147 PHE352 0.0000 + 3496 HE2 4.5793 -10.6807 3.2763 H 147 PHE352 0.0000 + 3497 HZ 4.5959 -12.9300 2.2086 H 147 PHE352 0.0000 + 3498 H 0.9660 -9.9862 7.0026 H 148 LEU353 0.0000 + 3499 HA 1.3789 -12.5859 11.6590 H 149 LYS354 0.0000 + 3500 HB1 3.7281 -9.8170 9.3099 H 148 LEU353 0.0000 + 3501 HB2 2.1784 -9.0993 8.8139 H 148 LEU353 0.0000 + 3502 HG 3.2621 -8.8564 6.4900 H 148 LEU353 0.0000 + 3503 HD11 4.2849 -7.2497 8.8471 H 148 LEU353 0.0000 + 3504 HD12 4.3049 -6.7302 7.1465 H 148 LEU353 0.0000 + 3505 HD13 2.7549 -6.9869 7.9796 H 148 LEU353 0.0000 + 3506 HD21 5.1842 -10.3110 6.9037 H 148 LEU353 0.0000 + 3507 HD22 5.7150 -8.6563 6.5259 H 148 LEU353 0.0000 + 3508 HD23 5.7328 -9.2337 8.2078 H 148 LEU353 0.0000 + 3509 H 0.4034 -11.1730 9.3458 H 149 LYS354 0.0000 + 3510 HB1 -1.4680 -12.3943 10.6653 H 149 LYS354 0.0000 + 3511 HB2 -0.6199 -11.0615 11.4820 H 149 LYS354 0.0000 + 3512 HG1 -0.5170 -12.3560 13.5533 H 149 LYS354 0.0000 + 3513 HG2 -1.2718 -13.7499 12.7473 H 149 LYS354 0.0000 + 3514 HD1 -3.1785 -12.1585 12.1099 H 149 LYS354 0.0000 + 3515 HD2 -2.4644 -11.0037 13.2584 H 149 LYS354 0.0000 + 3516 HA -0.2390 -16.3653 9.4149 H 150 SER355 0.0000 + 3517 HE1 -2.9860 -12.3739 15.1182 H 149 LYS354 0.0000 + 3518 HE2 -3.3254 -13.7831 14.0879 H 149 LYS354 0.0000 + 3519 HZ1 -5.1766 -12.5628 13.1329 H 149 LYS354 0.0000 + 3520 HZ2 -5.3599 -12.6744 14.7764 H 149 LYS354 0.0000 + 3521 HZ3 -4.8603 -11.2494 14.0931 H 149 LYS354 0.0000 + 3522 H 0.4034 -13.6307 8.4980 H 150 SER355 0.0000 + 3523 HB1 -1.5373 -15.1385 7.6083 H 150 SER355 0.0000 + 3524 HB2 -1.0107 -16.7921 7.2201 H 150 SER355 0.0000 + 3525 HG 0.7979 -15.8678 6.0956 H 150 SER355 0.0000 + 3526 HA 3.9668 -16.7727 7.1445 H 151 LEU356 0.0000 + 3527 H 2.6648 -14.9415 8.9564 H 151 LEU356 0.0000 + 3528 HB1 6.0516 -16.0735 8.3742 H 151 LEU356 0.0000 + 3529 HB2 5.0122 -15.1187 9.4562 H 151 LEU356 0.0000 + 3530 HG 4.2831 -13.7891 7.4605 H 151 LEU356 0.0000 + 3531 HD11 7.2777 -13.8148 8.0163 H 151 LEU356 0.0000 + 3532 HD12 6.3681 -12.4758 7.2801 H 151 LEU356 0.0000 + 3533 HD13 6.0499 -12.9463 8.9652 H 151 LEU356 0.0000 + 3534 HD21 4.7865 -15.4766 5.7537 H 151 LEU356 0.0000 + 3535 HD22 5.6653 -13.9683 5.4142 H 151 LEU356 0.0000 + 3536 HD23 6.5214 -15.3555 6.1250 H 151 LEU356 0.0000 + 3537 H 5.7129 -18.3738 8.0062 H 152 ARG357 0.0000 + 3538 HA 4.2382 -20.2428 9.6494 H 152 ARG357 0.0000 + 3539 HB1 5.6787 -20.8228 7.6989 H 152 ARG357 0.0000 + 3540 HB2 5.8785 -21.8204 9.1574 H 152 ARG357 0.0000 + 3541 HG1 7.9367 -20.3618 9.6457 H 152 ARG357 0.0000 + 3542 HG2 7.7926 -19.8296 7.9550 H 152 ARG357 0.0000 + 3543 HD1 8.1358 -21.9780 7.1060 H 152 ARG357 0.0000 + 3544 HD2 7.6410 -22.7627 8.6232 H 152 ARG357 0.0000 + 3545 HA 5.8323 -21.4771 13.5312 H 153 LYS358 0.0000 + 3546 HE 10.2514 -22.4158 7.8461 H 152 ARG357 0.0000 + 3547 HH11 9.7089 -21.2650 11.6732 H 152 ARG357 0.0000 + 3548 HH12 8.3346 -21.2904 10.5771 H 152 ARG357 0.0000 + 3549 HH21 11.7683 -21.8962 10.9556 H 152 ARG357 0.0000 + 3550 HH22 12.0059 -22.4167 9.2933 H 152 ARG357 0.0000 + 3551 H 5.8178 -21.6685 11.1199 H 153 LYS358 0.0000 + 3552 HA 7.0579 -17.8685 15.5017 H 154 PRO359 0.0000 + 3553 HB1 8.0605 -22.0226 13.9842 H 153 LYS358 0.0000 + 3554 HB2 8.6560 -21.0742 12.6028 H 153 LYS358 0.0000 + 3555 HG1 8.8047 -23.4315 12.1049 H 153 LYS358 0.0000 + 3556 HG2 7.5807 -22.6710 11.0629 H 153 LYS358 0.0000 + 3557 HD1 5.8148 -23.5564 12.5497 H 153 LYS358 0.0000 + 3558 HD2 7.0678 -24.3820 13.5041 H 153 LYS358 0.0000 + 3559 HE1 6.4562 -24.8024 10.5561 H 153 LYS358 0.0000 + 3560 HE2 6.1020 -25.9322 11.8830 H 153 LYS358 0.0000 + 3561 HZ1 8.4706 -26.1536 12.2457 H 153 LYS358 0.0000 + 3562 HZ2 8.0855 -26.5606 10.6858 H 153 LYS358 0.0000 + 3563 HZ3 8.8007 -25.1007 11.0089 H 153 LYS358 0.0000 + 3564 HB1 8.9688 -18.5936 16.6501 H 154 PRO359 0.0000 + 3565 HB2 9.5339 -17.0159 16.0548 H 154 PRO359 0.0000 + 3566 HG1 10.9780 -19.0774 15.4296 H 154 PRO359 0.0000 + 3567 HG2 10.4961 -18.0072 14.0936 H 154 PRO359 0.0000 + 3568 HA 9.0075 -14.9610 12.1433 H 155 PHE360 0.0000 + 3569 HD1 9.6749 -20.1091 13.3052 H 154 PRO359 0.0000 + 3570 HD2 9.2552 -20.6604 14.9430 H 154 PRO359 0.0000 + 3571 H 8.3388 -17.7212 12.3338 H 155 PHE360 0.0000 + 3572 HB1 8.4568 -15.2537 9.7218 H 155 PHE360 0.0000 + 3573 HB2 7.8300 -16.8722 10.1092 H 155 PHE360 0.0000 + 3574 HD1 10.8780 -14.7639 10.0198 H 155 PHE360 0.0000 + 3575 HD2 9.2991 -18.7222 10.4419 H 155 PHE360 0.0000 + 3576 HA1 3.7736 -15.9581 11.9287 H 156 GLY361 0.0000 + 3577 HA2 4.3433 -14.5684 10.9766 H 156 GLY361 0.0000 + 3578 HE1 13.1677 -15.6933 9.8283 H 155 PHE360 0.0000 + 3579 HE2 11.5831 -19.6595 10.2541 H 155 PHE360 0.0000 + 3580 HZ 13.5242 -18.1472 9.9471 H 155 PHE360 0.0000 + 3581 H 5.9226 -16.6804 11.9477 H 156 GLY361 0.0000 + 3582 HA 3.5046 -12.6359 14.8441 H 157 ASP362 0.0000 + 3583 H 5.6369 -14.6455 14.2242 H 157 ASP362 0.0000 + 3584 HB1 2.9975 -13.6141 16.7476 H 157 ASP362 0.0000 + 3585 HB2 4.6757 -13.4343 17.3078 H 157 ASP362 0.0000 + 3586 H 6.2107 -12.1359 13.6528 H 158 PHE363 0.0000 + 3587 HA 7.7018 -10.7241 15.7386 H 158 PHE363 0.0000 + 3588 HB1 8.6672 -9.7281 13.3973 H 158 PHE363 0.0000 + 3589 HB2 7.9630 -11.2617 12.8361 H 158 PHE363 0.0000 + 3590 HD1 10.6394 -9.6835 14.7491 H 158 PHE363 0.0000 + 3591 HA 5.9773 -6.9664 13.5546 H 159 MET364 0.0000 + 3592 HD2 8.7996 -13.4104 13.7125 H 158 PHE363 0.0000 + 3593 HE1 12.6812 -10.8807 15.4717 H 158 PHE363 0.0000 + 3594 HE2 10.8388 -14.6175 14.4400 H 158 PHE363 0.0000 + 3595 HZ 12.7884 -13.3515 15.3102 H 158 PHE363 0.0000 + 3596 H 5.5888 -9.8032 13.0318 H 159 MET364 0.0000 + 3597 HA 1.2570 -7.6679 14.6741 H 160 GLU365 0.0000 + 3598 HB1 4.3677 -6.6738 11.7061 H 159 MET364 0.0000 + 3599 HB2 4.1198 -8.4344 11.6716 H 159 MET364 0.0000 + 3600 HG1 5.6644 -7.6716 9.9154 H 159 MET364 0.0000 + 3601 HG2 6.4455 -8.7825 11.0636 H 159 MET364 0.0000 + 3602 HE1 5.5644 -5.0570 11.8132 H 159 MET364 0.0000 + 3603 HE2 7.0244 -4.2099 11.2534 H 159 MET364 0.0000 + 3604 HE3 5.9588 -5.0157 10.0796 H 159 MET364 0.0000 + 3605 H 3.4399 -9.3097 14.2754 H 160 GLU365 0.0000 + 3606 HB1 1.8947 -9.8097 16.6741 H 160 GLU365 0.0000 + 3607 HB2 1.5759 -10.2137 14.9719 H 160 GLU365 0.0000 + 3608 HG1 -0.2786 -9.0677 17.0380 H 160 GLU365 0.0000 + 3609 HG2 -0.4816 -10.5040 16.0092 H 160 GLU365 0.0000 + 3610 HA 2.6711 -6.6279 19.1723 H 161 PRO366 0.0000 + 3611 HB1 4.7645 -7.0645 20.1633 H 161 PRO366 0.0000 + 3612 HB2 5.6602 -6.6612 18.6809 H 161 PRO366 0.0000 + 3613 HG1 4.0297 -9.1460 19.2778 H 161 PRO366 0.0000 + 3614 HG2 5.7149 -9.0378 18.7204 H 161 PRO366 0.0000 + 3615 HA 5.1245 -3.0590 17.1529 H 162 LYS367 0.0000 + 3616 HD1 5.0667 -8.2521 16.5585 H 161 PRO366 0.0000 + 3617 HD2 3.7927 -9.4392 16.9195 H 161 PRO366 0.0000 + 3618 H 4.7243 -5.7994 16.3993 H 162 LYS367 0.0000 + 3619 HB1 5.8006 -2.8411 14.6839 H 162 LYS367 0.0000 + 3620 HB2 5.5012 -4.5907 14.5758 H 162 LYS367 0.0000 + 3621 HG1 7.2785 -3.6429 16.7813 H 162 LYS367 0.0000 + 3622 HG2 7.9179 -3.5534 15.1243 H 162 LYS367 0.0000 + 3623 HD1 7.6423 -5.9181 14.8105 H 162 LYS367 0.0000 + 3624 HD2 6.7438 -6.0724 16.3373 H 162 LYS367 0.0000 + 3625 HE1 8.9178 -5.1292 17.4377 H 162 LYS367 0.0000 + 3626 HE2 9.6992 -5.5894 15.9079 H 162 LYS367 0.0000 + 3627 HA 1.4790 -2.1667 14.2525 H 163 PHE368 0.0000 + 3628 HZ1 8.9342 -7.8321 16.2620 H 162 LYS367 0.0000 + 3629 HZ2 9.8553 -7.3265 17.5439 H 162 LYS367 0.0000 + 3630 HZ3 8.2059 -7.4033 17.6878 H 162 LYS367 0.0000 + 3631 H 2.5990 -4.6831 15.2043 H 163 PHE368 0.0000 + 3632 HB1 -0.6534 -3.6510 14.0209 H 163 PHE368 0.0000 + 3633 HB2 0.4390 -4.9940 14.4275 H 163 PHE368 0.0000 + 3634 HA -1.4634 -2.9992 18.0491 H 164 GLU369 0.0000 + 3635 HD1 0.1521 -2.1211 11.9910 H 163 PHE368 0.0000 + 3636 HD2 1.5394 -6.1130 12.7579 H 163 PHE368 0.0000 + 3637 HE1 0.8061 -2.3457 9.5955 H 163 PHE368 0.0000 + 3638 HE2 2.1916 -6.3404 10.3752 H 163 PHE368 0.0000 + 3639 HZ 1.8338 -4.4681 8.7939 H 163 PHE368 0.0000 + 3640 H 0.8051 -4.3705 17.0152 H 164 GLU369 0.0000 + 3641 HA 1.7763 -0.3314 20.4263 H 165 PHE370 0.0000 + 3642 HB1 -0.7122 -3.8829 20.2815 H 164 GLU369 0.0000 + 3643 HB2 0.7658 -4.4677 19.4840 H 164 GLU369 0.0000 + 3644 HG1 -0.8883 -5.7554 17.9400 H 164 GLU369 0.0000 + 3645 HG2 -2.0524 -5.4723 19.2542 H 164 GLU369 0.0000 + 3646 H 2.0300 -2.5080 18.5755 H 165 PHE370 0.0000 + 3647 HB1 3.9525 -1.2147 18.5087 H 165 PHE370 0.0000 + 3648 HB2 3.8845 -1.4407 20.2713 H 165 PHE370 0.0000 + 3649 HA 2.4379 2.2464 16.3682 H 166 ALA371 0.0000 + 3650 HD1 3.8599 0.7507 21.7031 H 165 PHE370 0.0000 + 3651 HD2 5.1778 0.5487 17.6306 H 165 PHE370 0.0000 + 3652 HE1 5.1083 2.8770 22.0087 H 165 PHE370 0.0000 + 3653 HE2 6.4277 2.6711 17.9285 H 165 PHE370 0.0000 + 3654 HZ 6.3896 3.8418 20.1233 H 165 PHE370 0.0000 + 3655 H 2.3215 -0.5043 16.8884 H 166 ALA371 0.0000 + 3656 HA -2.3386 2.1714 15.6889 H 167 VAL372 0.0000 + 3657 HB1 1.2443 0.0540 14.6520 H 166 ALA371 0.0000 + 3658 HB2 1.7213 1.6702 14.0839 H 166 ALA371 0.0000 + 3659 HB3 2.9521 0.5470 14.7052 H 166 ALA371 0.0000 + 3660 H -0.4881 0.1575 16.4071 H 167 VAL372 0.0000 + 3661 HB -2.6375 -0.2999 17.4421 H 167 VAL372 0.0000 + 3662 HG11 -4.8203 1.5784 16.4821 H 167 VAL372 0.0000 + 3663 HG12 -5.0718 0.0129 17.2873 H 167 VAL372 0.0000 + 3664 HG13 -4.3038 1.3528 18.1688 H 167 VAL372 0.0000 + 3665 HG21 -2.2165 -0.6537 15.0484 H 167 VAL372 0.0000 + 3666 HG22 -3.8739 -1.1345 15.4776 H 167 VAL372 0.0000 + 3667 HG23 -3.5836 0.4090 14.6434 H 167 VAL372 0.0000 + 3668 H -1.2440 1.1805 18.9911 H 168 LYS373 0.0000 + 3669 HA -2.7989 3.2113 20.3032 H 168 LYS373 0.0000 + 3670 HB1 -1.1497 2.8784 22.1915 H 168 LYS373 0.0000 + 3671 HB2 -0.2945 1.7317 21.1349 H 168 LYS373 0.0000 + 3672 HG1 -2.4248 0.4109 20.9902 H 168 LYS373 0.0000 + 3673 HG2 -3.1029 1.4880 22.2323 H 168 LYS373 0.0000 + 3674 HD1 -1.2801 0.8705 23.7687 H 168 LYS373 0.0000 + 3675 HD2 -0.5907 -0.1985 22.5258 H 168 LYS373 0.0000 + 3676 HE1 -3.2873 -0.4739 23.8879 H 168 LYS373 0.0000 + 3677 HE2 -1.8697 -1.5279 24.0927 H 168 LYS373 0.0000 + 3678 HA 1.2092 5.7835 20.1502 H 169 PHE374 0.0000 + 3679 HZ1 -2.0825 -2.1607 21.7837 H 168 LYS373 0.0000 + 3680 HZ2 -3.4853 -2.4900 22.6029 H 168 LYS373 0.0000 + 3681 HZ3 -3.4038 -1.1783 21.5929 H 168 LYS373 0.0000 + 3682 H 0.5231 3.2311 18.9748 H 169 PHE374 0.0000 + 3683 HB1 2.3773 4.5402 17.6461 H 169 PHE374 0.0000 + 3684 HB2 2.8161 4.0315 19.2927 H 169 PHE374 0.0000 + 3685 HA 0.0672 7.4272 15.8123 H 170 ASN375 0.0000 + 3686 HD1 3.9050 5.6852 20.8422 H 169 PHE374 0.0000 + 3687 HD2 3.3488 6.4697 16.6545 H 169 PHE374 0.0000 + 3688 HE1 5.6279 7.4570 20.9490 H 169 PHE374 0.0000 + 3689 HE2 5.0791 8.2452 16.7554 H 169 PHE374 0.0000 + 3690 HZ 6.2254 8.7363 18.9087 H 169 PHE374 0.0000 + 3691 H -0.0449 4.7991 16.9435 H 170 ASN375 0.0000 + 3692 HA -4.4286 7.6658 17.3686 H 171 ALA376 0.0000 + 3693 HB1 -1.6262 6.4518 14.1737 H 170 ASN375 0.0000 + 3694 HB2 -1.5438 4.9534 15.1279 H 170 ASN375 0.0000 + 3695 HD21 2.2438 5.8187 13.8869 H 170 ASN375 0.0000 + 3696 HD22 1.3766 6.7715 15.0830 H 170 ASN375 0.0000 + 3697 H -2.1745 5.9926 18.0529 H 171 ALA376 0.0000 + 3698 HB1 -3.7231 6.2980 19.9969 H 171 ALA376 0.0000 + 3699 HB2 -5.3053 6.9995 19.5885 H 171 ALA376 0.0000 + 3700 HB3 -4.6918 5.5999 18.6791 H 171 ALA376 0.0000 + 3701 H -1.4061 8.3554 18.8097 H 172 LEU377 0.0000 + 3702 HA -2.4186 10.5896 20.4425 H 172 LEU377 0.0000 + 3703 HB1 0.0532 11.1479 20.5742 H 172 LEU377 0.0000 + 3704 HB2 0.3354 9.6460 19.6650 H 172 LEU377 0.0000 + 3705 HG -0.4905 8.3461 21.5605 H 172 LEU377 0.0000 + 3706 HD11 1.6803 10.3910 22.1724 H 172 LEU377 0.0000 + 3707 HD12 1.4777 8.8266 22.9934 H 172 LEU377 0.0000 + 3708 HD13 1.8912 8.8765 21.2645 H 172 LEU377 0.0000 + 3709 HD21 -2.0317 10.0197 22.5700 H 172 LEU377 0.0000 + 3710 HD22 -0.8392 9.4458 23.7578 H 172 LEU377 0.0000 + 3711 HD23 -0.6398 11.0408 22.9971 H 172 LEU377 0.0000 + 3712 H -1.9613 10.0184 17.1821 H 173 GLU378 0.0000 + 3713 HA -1.7690 11.3520 15.3215 H 173 GLU378 0.0000 + 3714 HB1 -2.8767 13.6709 15.5956 H 173 GLU378 0.0000 + 3715 HB2 -3.2338 13.1403 17.2550 H 173 GLU378 0.0000 + 3716 HG1 -4.4061 11.1529 16.3192 H 173 GLU378 0.0000 + 3717 HG2 -4.1279 11.7980 14.6855 H 173 GLU378 0.0000 + 3718 HA 1.6586 14.0856 16.9129 H 174 LEU379 0.0000 + 3719 H 0.6960 11.3376 16.7426 H 174 LEU379 0.0000 + 3720 HB1 3.9007 13.0015 16.9034 H 174 LEU379 0.0000 + 3721 HB2 3.0859 11.4390 16.6644 H 174 LEU379 0.0000 + 3722 HG 2.5077 12.9885 19.1536 H 174 LEU379 0.0000 + 3723 HA 3.0005 13.9581 12.7033 H 175 ASP380 0.0000 + 3724 HD11 2.9253 10.0501 18.5114 H 174 LEU379 0.0000 + 3725 HD12 2.4164 10.7192 20.0784 H 174 LEU379 0.0000 + 3726 HD13 1.3492 10.8597 18.6629 H 174 LEU379 0.0000 + 3727 HD21 4.9547 13.0779 18.8713 H 174 LEU379 0.0000 + 3728 HD22 4.5029 11.9593 20.1779 H 174 LEU379 0.0000 + 3729 HD23 4.9869 11.3224 18.5896 H 174 LEU379 0.0000 + 3730 H 2.9644 15.2601 15.4009 H 175 ASP380 0.0000 + 3731 HB1 1.6021 16.0144 12.7845 H 175 ASP380 0.0000 + 3732 HB2 2.9537 16.1012 11.6320 H 175 ASP380 0.0000 + 3733 HA 7.2116 13.9387 12.2982 H 176 ASP381 0.0000 + 3734 H 4.8512 14.9851 11.2918 H 176 ASP381 0.0000 + 3735 HB1 8.3483 15.3225 10.5037 H 176 ASP381 0.0000 + 3736 HB2 6.7323 15.9694 10.1398 H 176 ASP381 0.0000 + 3737 HA 8.8257 18.0893 13.6067 H 177 SER382 0.0000 + 3738 H 6.1685 17.3249 12.6987 H 177 SER382 0.0000 + 3739 HB1 7.2744 19.7620 12.7004 H 177 SER382 0.0000 + 3740 HB2 7.7908 20.1769 14.3508 H 177 SER382 0.0000 + 3741 HG 5.7932 19.2827 15.1160 H 177 SER382 0.0000 + 3742 H 5.8588 16.8238 15.1657 H 178 ASP383 0.0000 + 3743 HA 6.8771 17.2696 17.8634 H 178 ASP383 0.0000 + 3744 HB1 5.2375 15.7016 18.6412 H 178 ASP383 0.0000 + 3745 HB2 5.0602 14.9884 17.0218 H 178 ASP383 0.0000 + 3746 H 6.9502 14.5804 15.4941 H 179 LEU384 0.0000 + 3747 HA 8.2128 12.7045 17.2250 H 179 LEU384 0.0000 + 3748 HB1 8.8466 11.5434 15.0805 H 179 LEU384 0.0000 + 3749 HB2 8.0948 12.9079 14.2230 H 179 LEU384 0.0000 + 3750 HG 5.9412 12.3304 15.3743 H 179 LEU384 0.0000 + 3751 HD11 7.2162 10.1937 13.6175 H 179 LEU384 0.0000 + 3752 HD12 5.4707 10.4143 13.8763 H 179 LEU384 0.0000 + 3753 HD13 6.4130 11.6745 13.0479 H 179 LEU384 0.0000 + 3754 HA 12.3059 14.1300 15.0438 H 180 ALA385 0.0000 + 3755 HD21 6.8752 11.0535 17.2614 H 179 LEU384 0.0000 + 3756 HD22 5.7354 10.0571 16.3284 H 179 LEU384 0.0000 + 3757 HD23 7.4873 9.8205 16.1356 H 179 LEU384 0.0000 + 3758 H 9.6590 15.1021 15.0342 H 180 ALA385 0.0000 + 3759 HB1 11.3704 17.0293 15.1226 H 180 ALA385 0.0000 + 3760 HB2 12.9902 16.4770 14.6391 H 180 ALA385 0.0000 + 3761 HB3 11.5717 16.0356 13.6616 H 180 ALA385 0.0000 + 3762 H 10.5952 16.1030 17.4944 H 181 ILE386 0.0000 + 3763 HA 13.0376 16.4031 19.0665 H 181 ILE386 0.0000 + 3764 HB 10.1919 16.7541 20.0769 H 181 ILE386 0.0000 + 3765 HG11 10.6033 18.0159 17.9496 H 181 ILE386 0.0000 + 3766 HG12 11.9983 18.7969 18.7281 H 181 ILE386 0.0000 + 3767 HG21 12.8633 17.9952 20.8400 H 181 ILE386 0.0000 + 3768 HG22 11.2927 18.3678 21.5862 H 181 ILE386 0.0000 + 3769 HG23 11.9980 16.7448 21.7620 H 181 ILE386 0.0000 + 3770 HD11 10.5119 19.7904 20.3950 H 181 ILE386 0.0000 + 3771 HD12 10.0430 20.2506 18.7425 H 181 ILE386 0.0000 + 3772 HD13 9.1168 19.0093 19.6165 H 181 ILE386 0.0000 + 3773 H 10.0720 14.4417 19.3328 H 182 PHE387 0.0000 + 3774 HA 10.6428 13.1171 21.7232 H 182 PHE387 0.0000 + 3775 HB1 9.3380 11.9951 19.2287 H 182 PHE387 0.0000 + 3776 HB2 8.5272 12.9079 20.5217 H 182 PHE387 0.0000 + 3777 HD1 9.1910 11.8265 22.9937 H 182 PHE387 0.0000 + 3778 HA 13.0682 9.8603 19.1732 H 183 ILE388 0.0000 + 3779 HD2 8.9105 9.7457 19.2541 H 182 PHE387 0.0000 + 3780 HE1 8.8575 9.7046 24.2119 H 182 PHE387 0.0000 + 3781 HE2 8.5743 7.6110 20.4574 H 182 PHE387 0.0000 + 3782 HZ 8.5524 7.5774 22.9428 H 182 PHE387 0.0000 + 3783 H 11.7448 12.2786 18.4224 H 183 ILE388 0.0000 + 3784 HA 16.9408 12.6435 19.5866 H 184 ALA389 0.0000 + 3785 HB 13.4628 11.7901 16.8721 H 183 ILE388 0.0000 + 3786 HG11 11.3777 10.4360 17.0447 H 183 ILE388 0.0000 + 3787 HG12 12.3739 8.9634 17.0081 H 183 ILE388 0.0000 + 3788 HG21 14.8603 9.1292 17.3308 H 183 ILE388 0.0000 + 3789 HG22 14.9227 10.0890 15.8350 H 183 ILE388 0.0000 + 3790 HG23 15.6295 10.7326 17.3345 H 183 ILE388 0.0000 + 3791 HD11 13.1853 9.5681 14.7602 H 183 ILE388 0.0000 + 3792 HD12 11.4119 9.4412 14.7984 H 183 ILE388 0.0000 + 3793 HD13 12.1890 11.0407 14.7968 H 183 ILE388 0.0000 + 3794 H 14.1967 13.2403 18.9912 H 184 ALA389 0.0000 + 3795 HB1 15.3216 15.1549 20.1934 H 184 ALA389 0.0000 + 3796 HB2 17.0958 15.0353 20.2158 H 184 ALA389 0.0000 + 3797 HB3 16.2097 14.8273 18.6880 H 184 ALA389 0.0000 + 3798 H 14.0470 13.0983 21.5628 H 185 VAL390 0.0000 + 3799 HA 15.4150 13.2617 24.0996 H 185 VAL390 0.0000 + 3800 HB 12.5863 12.3782 23.4206 H 185 VAL390 0.0000 + 3801 HG11 13.8455 13.0405 26.1209 H 185 VAL390 0.0000 + 3802 HG12 12.1187 12.7229 25.8389 H 185 VAL390 0.0000 + 3803 HG13 13.3140 11.4318 25.5808 H 185 VAL390 0.0000 + 3804 HG21 13.0754 14.7241 22.8187 H 185 VAL390 0.0000 + 3805 HG22 11.9723 14.6522 24.2118 H 185 VAL390 0.0000 + 3806 HG23 13.6932 15.0267 24.4586 H 185 VAL390 0.0000 + 3807 H 14.2295 10.5993 22.0613 H 186 ILE391 0.0000 + 3808 HA 14.5942 8.5559 24.0777 H 186 ILE391 0.0000 + 3809 HB 14.5566 8.4263 21.0312 H 186 ILE391 0.0000 + 3810 HG11 12.4637 9.0948 22.1357 H 186 ILE391 0.0000 + 3811 HG12 12.5357 7.6421 23.1589 H 186 ILE391 0.0000 + 3812 HG21 14.5934 6.1248 23.0327 H 186 ILE391 0.0000 + 3813 HG22 14.3413 5.9669 21.2794 H 186 ILE391 0.0000 + 3814 HG23 15.9011 6.5487 21.9046 H 186 ILE391 0.0000 + 3815 HD11 12.2817 6.2219 21.1604 H 186 ILE391 0.0000 + 3816 HD12 10.9257 7.3604 21.3268 H 186 ILE391 0.0000 + 3817 HD13 12.2097 7.6746 20.1372 H 186 ILE391 0.0000 + 3818 HA 18.7983 8.0315 21.7631 H 187 ILE392 0.0000 + 3819 H 16.6468 9.8460 21.4580 H 187 ILE392 0.0000 + 3820 HB 18.7057 10.8941 20.7446 H 187 ILE392 0.0000 + 3821 HG11 17.3563 9.1451 19.6009 H 187 ILE392 0.0000 + 3822 HG12 18.8425 8.2020 19.3479 H 187 ILE392 0.0000 + 3823 HG21 20.9496 8.8538 20.4894 H 187 ILE392 0.0000 + 3824 HG22 20.8779 10.4306 19.6703 H 187 ILE392 0.0000 + 3825 HG23 21.0111 10.3542 21.4420 H 187 ILE392 0.0000 + 3826 HA 20.8041 10.9748 24.7447 H 188 LEU393 0.0000 + 3827 HD11 19.7571 10.0176 17.9521 H 187 ILE392 0.0000 + 3828 HD12 18.2076 9.4237 17.3129 H 187 ILE392 0.0000 + 3829 HD13 18.2709 10.9607 18.2051 H 187 ILE392 0.0000 + 3830 H 18.3283 11.2510 23.2205 H 188 LEU393 0.0000 + 3831 HB1 19.8710 13.1411 25.7974 H 188 LEU393 0.0000 + 3832 HB2 18.6342 13.0405 24.5236 H 188 LEU393 0.0000 + 3833 HG 20.2450 14.5569 23.7235 H 188 LEU393 0.0000 + 3834 HD11 22.3409 12.5247 24.5436 H 188 LEU393 0.0000 + 3835 HD12 22.6623 14.0742 23.7324 H 188 LEU393 0.0000 + 3836 HD13 21.9747 14.0549 25.3723 H 188 LEU393 0.0000 + 3837 HA 18.0079 9.3918 27.9881 H 189 SER394 0.0000 + 3838 HD21 19.6034 12.8919 22.0188 H 188 LEU393 0.0000 + 3839 HD22 21.2800 13.4355 21.7821 H 188 LEU393 0.0000 + 3840 HD23 20.9550 11.8510 22.5212 H 188 LEU393 0.0000 + 3841 H 19.4748 8.7881 25.4709 H 189 SER394 0.0000 + 3842 HB1 17.6667 6.9087 28.0561 H 189 SER394 0.0000 + 3843 HB2 18.5649 6.7859 26.5262 H 189 SER394 0.0000 + 3844 HG 16.9822 8.2022 25.5744 H 189 SER394 0.0000 + 3845 H 19.1583 9.7563 29.7411 H 190 GLY395 0.0000 + 3846 HA1 20.9671 9.7827 31.1683 H 190 GLY395 0.0000 + 3847 HA2 21.9155 8.9045 29.9469 H 190 GLY395 0.0000 + 3848 H 19.4657 6.8869 30.1868 H 191 ASP396 0.0000 + 3849 HA 20.5469 5.5962 32.6568 H 191 ASP396 0.0000 + 3850 HB1 18.1891 6.1896 32.8180 H 191 ASP396 0.0000 + 3851 HB2 18.4055 4.4245 32.8155 H 191 ASP396 0.0000 + 3852 H 21.4360 5.4273 29.6904 H 192 ARG397 0.0000 + 3853 HA 20.8624 2.6431 29.0055 H 192 ARG397 0.0000 + 3854 HB1 22.5082 2.9290 27.2349 H 192 ARG397 0.0000 + 3855 HB2 23.0381 4.4693 27.9485 H 192 ARG397 0.0000 + 3856 HG1 21.6139 4.7688 25.9727 H 192 ARG397 0.0000 + 3857 HG2 20.9134 5.4842 27.4423 H 192 ARG397 0.0000 + 3858 HD1 19.3321 3.7083 27.6599 H 192 ARG397 0.0000 + 3859 HD2 20.1593 2.7307 26.4260 H 192 ARG397 0.0000 + 3860 HA 23.8720 0.7778 31.6380 H 193 PRO398 0.0000 + 3861 HE 19.4622 5.1585 25.2017 H 192 ARG397 0.0000 + 3862 HH11 16.3679 2.6048 25.6634 H 192 ARG397 0.0000 + 3863 HH12 17.7919 2.4134 26.6765 H 192 ARG397 0.0000 + 3864 HH21 16.2769 4.2984 24.1199 H 192 ARG397 0.0000 + 3865 HH22 17.6292 5.4081 23.9453 H 192 ARG397 0.0000 + 3866 HA1 27.7108 0.7982 29.3732 H 194 GLY399 0.0000 + 3867 HA2 28.2976 0.9627 31.0439 H 194 GLY399 0.0000 + 3868 HB1 23.8059 -1.5279 31.1452 H 193 PRO398 0.0000 + 3869 HB2 23.9979 -1.2606 29.3976 H 193 PRO398 0.0000 + 3870 HG1 21.5150 -0.7916 31.1118 H 193 PRO398 0.0000 + 3871 HG2 21.6512 -1.7428 29.6155 H 193 PRO398 0.0000 + 3872 HD1 21.9817 0.1977 28.2784 H 193 PRO398 0.0000 + 3873 HD2 20.7875 0.7663 29.4672 H 193 PRO398 0.0000 + 3874 H 26.0952 0.9770 31.8036 H 194 GLY399 0.0000 + 3875 H 26.1497 3.4547 30.6400 H 195 LEU400 0.0000 + 3876 HA 27.7011 5.2574 29.0234 H 195 LEU400 0.0000 + 3877 HB1 26.4440 7.0141 30.4371 H 195 LEU400 0.0000 + 3878 HB2 25.6020 5.6132 31.1379 H 195 LEU400 0.0000 + 3879 HG 24.6354 5.0763 28.9729 H 195 LEU400 0.0000 + 3880 HD11 24.3760 7.9908 29.7989 H 195 LEU400 0.0000 + 3881 HD12 23.1887 7.0818 28.8363 H 195 LEU400 0.0000 + 3882 HD13 23.5130 6.6139 30.5211 H 195 LEU400 0.0000 + 3883 HD21 26.4770 5.9052 27.4840 H 195 LEU400 0.0000 + 3884 HD22 24.9160 6.6236 27.0264 H 195 LEU400 0.0000 + 3885 HD23 26.0977 7.5789 27.9503 H 195 LEU400 0.0000 + 3886 H 29.3804 6.5878 29.4496 H 196 LEU401 0.0000 + 3887 HA 30.7824 6.1510 32.0026 H 196 LEU401 0.0000 + 3888 HB1 32.6231 7.3730 30.9749 H 196 LEU401 0.0000 + 3889 HB2 31.5967 7.7382 29.5693 H 196 LEU401 0.0000 + 3890 HG 31.6749 5.4600 28.8406 H 196 LEU401 0.0000 + 3891 HD11 34.4385 6.4740 29.6868 H 196 LEU401 0.0000 + 3892 HD12 34.1302 5.2740 28.4111 H 196 LEU401 0.0000 + 3893 HD13 33.5628 6.9478 28.2133 H 196 LEU401 0.0000 + 3894 HA 29.5773 10.4361 32.8772 H 197 ASN402 0.0000 + 3895 HD21 31.6367 4.3503 31.0391 H 196 LEU401 0.0000 + 3896 HD22 32.9856 3.7529 30.0460 H 196 LEU401 0.0000 + 3897 HD23 33.2930 4.9144 31.3571 H 196 LEU401 0.0000 + 3898 H 29.4360 9.0020 30.2386 H 197 ASN402 0.0000 + 3899 HB1 29.9072 12.5535 31.6099 H 197 ASN402 0.0000 + 3900 HB2 30.1066 11.5935 30.1263 H 197 ASN402 0.0000 + 3901 HA 25.2761 10.1899 31.7508 H 198 VAL403 0.0000 + 3902 HD21 33.5461 11.3027 30.5807 H 197 ASN402 0.0000 + 3903 HD22 32.1631 11.4967 29.5129 H 197 ASN402 0.0000 + 3904 H 27.5476 10.0716 33.4458 H 198 VAL403 0.0000 + 3905 HB 25.7452 10.0490 34.7145 H 198 VAL403 0.0000 + 3906 HG11 23.0387 10.2542 33.3711 H 198 VAL403 0.0000 + 3907 HG12 23.3277 9.8243 35.0724 H 198 VAL403 0.0000 + 3908 HG13 23.7576 11.4448 34.4793 H 198 VAL403 0.0000 + 3909 HG21 26.0860 8.0488 33.3378 H 198 VAL403 0.0000 + 3910 HG22 24.6663 7.8410 34.3885 H 198 VAL403 0.0000 + 3911 HG23 24.4488 8.2128 32.6631 H 198 VAL403 0.0000 + 3912 HA 24.2461 14.2975 34.0259 H 199 LYS404 0.0000 + 3913 H 26.5472 12.7011 33.9700 H 199 LYS404 0.0000 + 3914 HB1 27.0767 15.3546 34.0491 H 199 LYS404 0.0000 + 3915 HB2 26.2608 14.6060 35.4407 H 199 LYS404 0.0000 + 3916 HG1 24.6190 16.3331 35.5201 H 199 LYS404 0.0000 + 3917 HG2 25.1372 16.9871 33.9496 H 199 LYS404 0.0000 + 3918 HD1 27.3426 17.5653 35.0427 H 199 LYS404 0.0000 + 3919 HD2 26.5912 17.1433 36.5983 H 199 LYS404 0.0000 + 3920 HE1 25.6718 19.2786 34.6309 H 199 LYS404 0.0000 + 3921 HE2 26.3744 19.5431 36.2430 H 199 LYS404 0.0000 + 3922 HA 25.9491 16.9249 30.3021 H 200 PRO405 0.0000 + 3923 HZ1 24.4198 18.5273 37.1949 H 199 LYS404 0.0000 + 3924 HZ2 23.9990 19.8235 36.2514 H 199 LYS404 0.0000 + 3925 HZ3 23.7649 18.2808 35.6923 H 199 LYS404 0.0000 + 3926 HB1 27.6470 16.3016 28.7887 H 200 PRO405 0.0000 + 3927 HB2 27.1822 14.5854 28.8194 H 200 PRO405 0.0000 + 3928 HG1 28.5922 16.1939 30.9776 H 200 PRO405 0.0000 + 3929 HG2 29.1000 14.6575 30.2401 H 200 PRO405 0.0000 + 3930 HA 23.5462 13.8277 27.4581 H 201 ILE406 0.0000 + 3931 HD1 27.3733 13.4335 31.3210 H 200 PRO405 0.0000 + 3932 HD2 27.7944 14.6257 32.5714 H 200 PRO405 0.0000 + 3933 H 25.2845 13.4578 29.6720 H 201 ILE406 0.0000 + 3934 HB 23.6440 11.5631 29.5099 H 201 ILE406 0.0000 + 3935 HG11 25.7569 11.9835 28.3027 H 201 ILE406 0.0000 + 3936 HG12 24.8929 11.8516 26.7540 H 201 ILE406 0.0000 + 3937 HG21 22.3562 11.6559 26.7503 H 201 ILE406 0.0000 + 3938 HG22 22.4991 10.2113 27.7775 H 201 ILE406 0.0000 + 3939 HG23 21.4951 11.5812 28.3045 H 201 ILE406 0.0000 + 3940 HD11 24.3891 9.4922 27.2359 H 201 ILE406 0.0000 + 3941 HD12 26.1400 9.8030 27.2536 H 201 ILE406 0.0000 + 3942 HD13 25.2532 9.6241 28.7846 H 201 ILE406 0.0000 + 3943 HA 19.9593 13.6709 30.5981 H 202 GLU407 0.0000 + 3944 H 22.8232 13.5449 30.9569 H 202 GLU407 0.0000 + 3945 HB1 19.9756 14.3357 33.0545 H 202 GLU407 0.0000 + 3946 HB2 21.7454 14.1787 32.9793 H 202 GLU407 0.0000 + 3947 HG1 21.5780 11.8391 32.4639 H 202 GLU407 0.0000 + 3948 HG2 19.8102 11.9528 32.3068 H 202 GLU407 0.0000 + 3949 HA 20.6438 18.3116 31.5538 H 203 ASP408 0.0000 + 3950 H 22.4820 16.1506 31.0126 H 203 ASP408 0.0000 + 3951 HB1 22.5308 19.7717 30.6222 H 203 ASP408 0.0000 + 3952 HB2 23.4462 18.2638 30.3967 H 203 ASP408 0.0000 + 3953 HA 20.8465 18.9596 26.8118 H 204 ILE409 0.0000 + 3954 H 22.1336 17.0533 28.5331 H 204 ILE409 0.0000 + 3955 HB 21.7547 16.1236 26.2466 H 204 ILE409 0.0000 + 3956 HG11 23.4772 17.8341 26.9202 H 204 ILE409 0.0000 + 3957 HG12 23.0209 18.7594 25.4717 H 204 ILE409 0.0000 + 3958 HG21 20.8889 18.3269 24.3480 H 204 ILE409 0.0000 + 3959 HG22 21.5999 16.7682 23.8710 H 204 ILE409 0.0000 + 3960 HG23 20.0138 16.8134 24.6739 H 204 ILE409 0.0000 + 3961 HA 17.4992 15.4849 26.3495 H 205 GLN410 0.0000 + 3962 HD11 23.6736 16.8626 24.0544 H 204 ILE409 0.0000 + 3963 HD12 25.0255 17.4117 25.0709 H 204 ILE409 0.0000 + 3964 HD13 24.1300 15.9373 25.5028 H 204 ILE409 0.0000 + 3965 H 19.8945 15.6755 27.8776 H 205 GLN410 0.0000 + 3966 HB1 18.1587 14.2784 29.0596 H 205 GLN410 0.0000 + 3967 HB2 18.4650 13.5441 27.4692 H 205 GLN410 0.0000 + 3968 HG1 16.1210 13.2997 27.0465 H 205 GLN410 0.0000 + 3969 HG2 15.7050 14.2610 28.4837 H 205 GLN410 0.0000 + 3970 HA 15.4091 17.4908 30.1390 H 206 ASP411 0.0000 + 3971 HE21 15.8545 10.2853 28.7207 H 205 GLN410 0.0000 + 3972 HE22 15.7095 11.2320 27.2465 H 205 GLN410 0.0000 + 3973 H 18.1731 17.0494 29.4749 H 206 ASP411 0.0000 + 3974 HB1 16.4635 19.5252 31.4149 H 206 ASP411 0.0000 + 3975 HB2 18.0004 18.7470 30.9732 H 206 ASP411 0.0000 + 3976 HA 15.9677 21.6002 27.8025 H 207 ASN412 0.0000 + 3977 H 17.7682 19.3573 28.1642 H 207 ASN412 0.0000 + 3978 HB1 17.3700 22.0387 25.7263 H 207 ASN412 0.0000 + 3979 HB2 18.3063 20.5916 26.1642 H 207 ASN412 0.0000 + 3980 HA 14.8662 19.1330 23.7965 H 208 LEU413 0.0000 + 3981 HD21 20.4686 22.7991 27.8460 H 207 ASN412 0.0000 + 3982 HD22 20.2276 21.7340 26.4683 H 207 ASN412 0.0000 + 3983 H 16.5790 18.5849 26.0217 H 208 LEU413 0.0000 + 3984 HB1 14.8296 16.6606 23.5299 H 208 LEU413 0.0000 + 3985 HB2 15.6743 16.5216 25.0887 H 208 LEU413 0.0000 + 3986 HG 17.5689 17.8289 24.0073 H 208 LEU413 0.0000 + 3987 HD11 16.8031 15.0733 22.9611 H 208 LEU413 0.0000 + 3988 HD12 18.4435 15.7599 22.9567 H 208 LEU413 0.0000 + 3989 HD13 17.6264 15.4190 24.4990 H 208 LEU413 0.0000 + 3990 HA 11.5375 16.8687 26.3844 H 209 LEU414 0.0000 + 3991 HD21 16.3059 18.6993 22.0638 H 208 LEU413 0.0000 + 3992 HD22 17.6794 17.7044 21.5289 H 208 LEU413 0.0000 + 3993 HD23 16.0308 17.0386 21.4906 H 208 LEU413 0.0000 + 3994 H 14.2283 17.7040 26.9954 H 209 LEU414 0.0000 + 3995 HB1 11.2784 16.9175 28.9064 H 209 LEU414 0.0000 + 3996 HB2 12.9539 17.5085 28.9834 H 209 LEU414 0.0000 + 3997 HG 13.6022 15.3569 27.7469 H 209 LEU414 0.0000 + 3998 HD11 12.4181 15.1502 30.5475 H 209 LEU414 0.0000 + 3999 HD12 13.6008 14.0283 29.8370 H 209 LEU414 0.0000 + 4000 HD13 14.0539 15.7201 30.1454 H 209 LEU414 0.0000 + 4001 HA 10.4011 21.1486 28.3226 H 210 GLN415 0.0000 + 4002 HD21 11.3484 14.7705 26.9569 H 209 LEU414 0.0000 + 4003 HD22 12.0051 13.4762 27.9846 H 209 LEU414 0.0000 + 4004 HD23 10.7903 14.5993 28.6367 H 209 LEU414 0.0000 + 4005 H 12.9220 19.8627 27.8086 H 210 GLN415 0.0000 + 4006 HB1 11.7408 23.2934 28.1134 H 210 GLN415 0.0000 + 4007 HB2 13.1462 22.2879 27.6936 H 210 GLN415 0.0000 + 4008 HG1 13.1218 21.2550 29.8668 H 210 GLN415 0.0000 + 4009 HG2 11.6152 22.0981 30.2932 H 210 GLN415 0.0000 + 4010 HA 11.0385 22.8163 23.8725 H 211 ALA416 0.0000 + 4011 HE21 13.5330 25.3697 30.2707 H 210 GLN415 0.0000 + 4012 HE22 12.2677 24.6928 29.2550 H 210 GLN415 0.0000 + 4013 H 12.5400 20.9594 25.4830 H 211 ALA416 0.0000 + 4014 HB1 12.8591 20.5204 23.0471 H 211 ALA416 0.0000 + 4015 HB2 12.2983 21.8320 21.9852 H 211 ALA416 0.0000 + 4016 HB3 13.3665 22.1959 23.3596 H 211 ALA416 0.0000 + 4017 H 10.8792 19.2732 24.3690 H 212 LEU417 0.0000 + 4018 HA 8.9075 18.8844 22.2744 H 212 LEU417 0.0000 + 4019 HB1 9.6545 17.2251 24.6963 H 212 LEU417 0.0000 + 4020 HB2 10.2455 17.0238 23.0312 H 212 LEU417 0.0000 + 4021 HG 7.3858 16.5977 23.9391 H 212 LEU417 0.0000 + 4022 HD11 8.7730 16.0030 21.2912 H 212 LEU417 0.0000 + 4023 HD12 7.0975 15.5749 21.7057 H 212 LEU417 0.0000 + 4024 HD13 7.5711 17.2836 21.5704 H 212 LEU417 0.0000 + 4025 HD21 8.9448 14.9551 24.8913 H 212 LEU417 0.0000 + 4026 HD22 7.9373 14.1996 23.6356 H 212 LEU417 0.0000 + 4027 HD23 9.6219 14.6422 23.2769 H 212 LEU417 0.0000 + 4028 H 8.8169 19.5382 25.7488 H 213 GLU418 0.0000 + 4029 HA 6.0256 19.1164 26.1736 H 213 GLU418 0.0000 + 4030 HB1 7.6758 21.2546 27.5391 H 213 GLU418 0.0000 + 4031 HB2 7.9206 19.5265 27.8800 H 213 GLU418 0.0000 + 4032 HG1 5.6599 19.3156 28.6910 H 213 GLU418 0.0000 + 4033 HG2 5.2964 20.9920 28.2219 H 213 GLU418 0.0000 + 4034 HA 5.5577 23.7542 25.1239 H 214 LEU419 0.0000 + 4035 H 7.8968 22.1091 25.3521 H 214 LEU419 0.0000 + 4036 HB1 8.2481 24.0459 23.7695 H 214 LEU419 0.0000 + 4037 HB2 7.8094 24.6630 25.3786 H 214 LEU419 0.0000 + 4038 HG 6.7519 25.6208 22.7031 H 214 LEU419 0.0000 + 4039 HA 5.9367 22.6937 20.4111 H 215 GLN420 0.0000 + 4040 HD11 6.0358 26.5053 25.5234 H 214 LEU419 0.0000 + 4041 HD12 5.4985 27.2927 24.0222 H 214 LEU419 0.0000 + 4042 HD13 4.9701 25.6363 24.3958 H 214 LEU419 0.0000 + 4043 HD21 9.0161 26.3985 23.2557 H 214 LEU419 0.0000 + 4044 HD22 7.8463 27.7342 23.3557 H 214 LEU419 0.0000 + 4045 HD23 8.4441 26.9625 24.8422 H 214 LEU419 0.0000 + 4046 H 7.3081 21.7620 22.7221 H 215 GLN420 0.0000 + 4047 HB1 7.1390 20.0128 21.1102 H 215 GLN420 0.0000 + 4048 HB2 7.8433 21.3160 20.1264 H 215 GLN420 0.0000 + 4049 HG1 5.3758 19.7825 19.3026 H 215 GLN420 0.0000 + 4050 HG2 7.0255 19.2656 18.8859 H 215 GLN420 0.0000 + 4051 HA 2.7727 19.2461 21.1346 H 216 LEU421 0.0000 + 4052 HE21 5.5562 21.2767 16.0587 H 215 GLN420 0.0000 + 4053 HE22 5.0527 19.8407 16.9390 H 215 GLN420 0.0000 + 4054 H 5.1259 19.9568 22.6016 H 216 LEU421 0.0000 + 4055 HB1 2.1271 18.0409 23.2287 H 216 LEU421 0.0000 + 4056 HB2 3.5746 18.7329 23.9957 H 216 LEU421 0.0000 + 4057 HG 4.9943 17.5344 22.3852 H 216 LEU421 0.0000 + 4058 HA 0.4147 21.9369 24.3579 H 217 LYS422 0.0000 + 4059 HD11 2.9643 15.8400 23.8865 H 216 LEU421 0.0000 + 4060 HD12 4.5691 15.2920 23.3508 H 216 LEU421 0.0000 + 4061 HD13 4.4303 16.5793 24.5699 H 216 LEU421 0.0000 + 4062 HD21 3.4206 17.3568 20.4918 H 216 LEU421 0.0000 + 4063 HD22 4.0410 15.7601 20.9696 H 216 LEU421 0.0000 + 4064 HD23 2.4002 16.2549 21.4441 H 216 LEU421 0.0000 + 4065 H 3.2189 21.4776 23.9168 H 217 LYS422 0.0000 + 4066 HB1 1.1979 24.2017 25.2275 H 217 LYS422 0.0000 + 4067 HB2 2.8460 23.6775 24.8132 H 217 LYS422 0.0000 + 4068 HG1 2.6730 21.8379 26.4434 H 217 LYS422 0.0000 + 4069 HG2 1.0224 22.3560 26.8552 H 217 LYS422 0.0000 + 4070 HD1 1.7821 24.4165 27.7788 H 217 LYS422 0.0000 + 4071 HD2 3.3896 24.2475 27.0373 H 217 LYS422 0.0000 + 4072 HA 0.8970 25.4359 21.1915 H 218 LEU423 0.0000 + 4073 HE1 3.8050 22.2883 28.5650 H 217 LYS422 0.0000 + 4074 HE2 2.2695 22.6665 29.3785 H 217 LYS422 0.0000 + 4075 HZ1 3.1635 24.8468 29.9204 H 217 LYS422 0.0000 + 4076 HZ2 4.1498 23.6586 30.5227 H 217 LYS422 0.0000 + 4077 HZ3 4.5947 24.4943 29.1622 H 217 LYS422 0.0000 + 4078 H 2.8202 23.5181 22.2185 H 218 LEU423 0.0000 + 4079 HB1 2.6724 25.7104 19.3704 H 218 LEU423 0.0000 + 4080 HB2 3.6441 24.5774 20.3371 H 218 LEU423 0.0000 + 4081 HG 3.6187 26.2293 22.1908 H 218 LEU423 0.0000 + 4082 HA 0.6932 22.6997 17.4312 H 219 ASN424 0.0000 + 4083 HD11 4.7246 27.1775 19.5216 H 218 LEU423 0.0000 + 4084 HD12 5.2637 27.7332 21.1226 H 218 LEU423 0.0000 + 4085 HD13 5.5119 26.0400 20.6391 H 218 LEU423 0.0000 + 4086 HD21 1.5785 27.4496 21.5668 H 218 LEU423 0.0000 + 4087 HD22 2.9666 28.5568 21.6651 H 218 LEU423 0.0000 + 4088 HD23 2.3643 28.0248 20.0787 H 218 LEU423 0.0000 + 4089 H 2.2029 22.3485 19.9092 H 219 ASN424 0.0000 + 4090 HB1 1.8430 20.0586 18.1728 H 219 ASN424 0.0000 + 4091 HB2 2.9590 21.4260 17.9555 H 219 ASN424 0.0000 + 4092 HA -2.4785 20.0861 19.2674 H 220 HIS425 0.0000 + 4093 HD21 1.2117 21.7481 14.5093 H 219 ASN424 0.0000 + 4094 HD22 0.9022 22.6147 16.0072 H 219 ASN424 0.0000 + 4095 H 0.0852 21.0709 20.4643 H 220 HIS425 0.0000 + 4096 HB1 -2.2739 18.0740 20.7239 H 220 HIS425 0.0000 + 4097 HB2 -0.6283 18.5937 21.1533 H 220 HIS425 0.0000 + 4098 HD1 1.2015 18.4665 19.2600 H 220 HIS425 0.0000 + 4099 HA -2.9464 22.7695 23.0775 H 221 PRO426 0.0000 + 4100 HD2 -2.5079 16.7308 18.3161 H 220 HIS425 0.0000 + 4101 HE1 1.6088 16.9240 17.2680 H 220 HIS425 0.0000 + 4102 HB1 -3.2662 24.6366 21.7959 H 221 PRO426 0.0000 + 4103 HB2 -4.9781 24.3283 22.1654 H 221 PRO426 0.0000 + 4104 HA -7.1539 21.0538 23.7483 H 222 GLU427 0.0000 + 4105 HG1 -4.3088 24.4526 19.6291 H 221 PRO426 0.0000 + 4106 HG2 -5.2798 23.0528 20.1392 H 221 PRO426 0.0000 + 4107 HD1 -3.3763 21.9979 19.1135 H 221 PRO426 0.0000 + 4108 HD2 -2.2513 23.2136 19.7607 H 221 PRO426 0.0000 + 4109 H -5.3973 20.8599 21.3749 H 222 GLU427 0.0000 + 4110 HB1 -8.5604 19.4740 22.1493 H 222 GLU427 0.0000 + 4111 HB2 -7.4891 20.1893 20.9233 H 222 GLU427 0.0000 + 4112 HG1 -8.1884 22.4571 21.9824 H 222 GLU427 0.0000 + 4113 HG2 -9.5333 21.5276 22.6823 H 222 GLU427 0.0000 + 4114 HA -6.0084 16.4678 23.6952 H 223 SER428 0.0000 + 4115 H -4.8040 18.8694 22.5209 H 223 SER428 0.0000 + 4116 HB1 -4.4961 16.4317 21.7094 H 223 SER428 0.0000 + 4117 HB2 -3.9492 15.3761 23.0319 H 223 SER428 0.0000 + 4118 HG -2.5372 17.0956 23.7152 H 223 SER428 0.0000 + 4119 HA -4.3044 17.5548 27.6132 H 224 SER429 0.0000 + 4120 H -6.1262 16.1817 25.8112 H 224 SER429 0.0000 + 4121 HB1 -6.4403 17.4016 28.4753 H 224 SER429 0.0000 + 4122 HB2 -5.6256 16.0587 29.3091 H 224 SER429 0.0000 + 4123 HG -6.4609 14.6368 27.6679 H 224 SER429 0.0000 + 4124 H -2.8451 16.7774 29.0541 H 225 GLN430 0.0000 + 4125 HA -1.0707 15.4552 29.7030 H 225 GLN430 0.0000 + 4126 HB1 -1.6772 13.1071 30.2355 H 225 GLN430 0.0000 + 4127 HB2 -3.2094 13.3353 29.3622 H 225 GLN430 0.0000 + 4128 HG1 -3.6597 13.5225 31.6997 H 225 GLN430 0.0000 + 4129 HG2 -3.7836 15.1489 30.9914 H 225 GLN430 0.0000 + 4130 HE21 -1.8217 16.2243 33.7321 H 225 GLN430 0.0000 + 4131 HE22 -3.4021 16.2275 32.9620 H 225 GLN430 0.0000 + 4132 HA -0.6366 13.3639 25.4696 H 226 LEU431 0.0000 + 4133 H -1.2236 15.8794 26.7363 H 226 LEU431 0.0000 + 4134 HB1 0.2537 16.1096 24.5864 H 226 LEU431 0.0000 + 4135 HB2 -1.3693 15.4374 24.3094 H 226 LEU431 0.0000 + 4136 HG 1.2268 14.3887 23.1507 H 226 LEU431 0.0000 + 4137 HA 3.9490 14.7787 26.0736 H 227 PHE432 0.0000 + 4138 HD11 -1.6493 13.4985 22.7195 H 226 LEU431 0.0000 + 4139 HD12 -0.2314 12.8959 21.8313 H 226 LEU431 0.0000 + 4140 HD13 -0.3881 12.5816 23.5746 H 226 LEU431 0.0000 + 4141 HD21 0.4930 16.5242 22.1558 H 226 LEU431 0.0000 + 4142 HD22 0.2699 15.1868 21.0051 H 226 LEU431 0.0000 + 4143 HD23 -1.1291 15.8494 21.8804 H 226 LEU431 0.0000 + 4144 H 1.4635 15.8530 26.9320 H 227 PHE432 0.0000 + 4145 HB1 3.2732 16.2143 28.6653 H 227 PHE432 0.0000 + 4146 HB2 3.6312 17.0055 27.1134 H 227 PHE432 0.0000 + 4147 HD1 6.0138 16.0924 26.0620 H 227 PHE432 0.0000 + 4148 HA 3.7895 12.2202 30.1628 H 228 ALA433 0.0000 + 4149 HD2 4.9308 16.2257 30.2018 H 227 PHE432 0.0000 + 4150 HE1 8.4160 16.2247 26.6839 H 227 PHE432 0.0000 + 4151 HE2 7.3291 16.3542 30.8321 H 227 PHE432 0.0000 + 4152 HZ 9.0763 16.3550 29.0747 H 227 PHE432 0.0000 + 4153 H 2.0547 14.2019 29.0911 H 228 ALA433 0.0000 + 4154 HA 0.9370 8.9698 28.0203 H 229 LYS434 0.0000 + 4155 HB1 0.7918 12.5299 30.5012 H 228 ALA433 0.0000 + 4156 HB2 1.8539 11.5407 31.5287 H 228 ALA433 0.0000 + 4157 HB3 2.0526 13.3074 31.4854 H 228 ALA433 0.0000 + 4158 H 0.8738 11.8252 28.0828 H 229 LYS434 0.0000 + 4159 HB1 -0.2868 9.2159 25.8548 H 229 LYS434 0.0000 + 4160 HB2 -0.0447 10.9726 25.9875 H 229 LYS434 0.0000 + 4161 HG1 -1.4261 10.9177 28.1074 H 229 LYS434 0.0000 + 4162 HG2 -1.7928 9.2148 27.7493 H 229 LYS434 0.0000 + 4163 HD1 -2.5604 9.9032 25.4717 H 229 LYS434 0.0000 + 4164 HD2 -2.2866 11.6012 25.9238 H 229 LYS434 0.0000 + 4165 HE1 -4.1180 11.5905 27.4304 H 229 LYS434 0.0000 + 4166 HE2 -4.2650 9.8199 27.3546 H 229 LYS434 0.0000 + 4167 HZ1 -4.7502 10.0219 24.9935 H 229 LYS434 0.0000 + 4168 HZ2 -5.8432 10.9074 25.8702 H 229 LYS434 0.0000 + 4169 HZ3 -4.6133 11.6722 25.0642 H 229 LYS434 0.0000 + 4170 H 2.7823 11.3999 26.1976 H 230 LEU435 0.0000 + 4171 HA 3.7324 9.4815 24.2185 H 230 LEU435 0.0000 + 4172 HB1 4.7945 12.2081 24.9881 H 230 LEU435 0.0000 + 4173 HB2 3.5895 11.8674 23.7255 H 230 LEU435 0.0000 + 4174 HG 6.5402 11.2300 23.7026 H 230 LEU435 0.0000 + 4175 HA 7.7022 9.6906 26.8705 H 231 LEU436 0.0000 + 4176 HD11 4.3828 10.3643 21.7292 H 230 LEU435 0.0000 + 4177 HD12 6.1343 10.1656 21.4943 H 230 LEU435 0.0000 + 4178 HD13 5.3090 9.2959 22.8077 H 230 LEU435 0.0000 + 4179 HD21 5.9359 13.5446 23.1138 H 230 LEU435 0.0000 + 4180 HD22 6.5082 12.6674 21.6766 H 230 LEU435 0.0000 + 4181 HD23 4.7682 12.9493 21.9119 H 230 LEU435 0.0000 + 4182 H 5.1809 11.0011 27.1451 H 231 LEU436 0.0000 + 4183 HB1 7.9352 10.0941 29.3196 H 231 LEU436 0.0000 + 4184 HB2 6.2393 10.6283 29.3504 H 231 LEU436 0.0000 + 4185 HG 6.8273 12.4574 27.7732 H 231 LEU436 0.0000 + 4186 HD11 8.4484 12.3322 30.3383 H 231 LEU436 0.0000 + 4187 HD12 8.0252 13.8144 29.4514 H 231 LEU436 0.0000 + 4188 HD13 6.7463 12.8269 30.1943 H 231 LEU436 0.0000 + 4189 HA 5.4826 6.2850 29.5851 H 232 GLN437 0.0000 + 4190 HD21 8.8076 11.4266 26.7225 H 231 LEU436 0.0000 + 4191 HD22 9.2111 13.0118 27.4204 H 231 LEU436 0.0000 + 4192 HD23 9.6831 11.5211 28.2675 H 231 LEU436 0.0000 + 4193 H 4.6054 8.6210 28.2370 H 232 GLN437 0.0000 + 4194 HB1 2.9150 6.7537 28.0247 H 232 GLN437 0.0000 + 4195 HB2 3.1837 7.1142 29.7453 H 232 GLN437 0.0000 + 4196 HG1 3.2747 4.3294 28.5304 H 232 GLN437 0.0000 + 4197 HG2 1.8578 5.0340 29.3418 H 232 GLN437 0.0000 + 4198 HA 4.9592 4.1666 25.3096 H 233 LYS438 0.0000 + 4199 HE21 3.4649 5.0091 32.6392 H 232 GLN437 0.0000 + 4200 HE22 2.5585 6.0992 31.5996 H 232 GLN437 0.0000 + 4201 H 4.8704 6.8970 26.1292 H 233 LYS438 0.0000 + 4202 HB1 5.5660 5.1117 23.0593 H 233 LYS438 0.0000 + 4203 HB2 5.6292 6.7163 23.8234 H 233 LYS438 0.0000 + 4204 HG1 3.5029 6.3057 22.6430 H 233 LYS438 0.0000 + 4205 HG2 3.2751 6.5889 24.3837 H 233 LYS438 0.0000 + 4206 HA 9.6380 4.9357 24.8956 H 234 MET439 0.0000 + 4207 HD1 3.1319 4.1134 24.7122 H 233 LYS438 0.0000 + 4208 HD2 3.2101 3.9143 22.9468 H 233 LYS438 0.0000 + 4209 HE1 1.1583 5.0844 22.6281 H 233 LYS438 0.0000 + 4210 HE2 1.1494 5.6670 24.3083 H 233 LYS438 0.0000 + 4211 HZ1 0.7604 3.4021 25.0276 H 233 LYS438 0.0000 + 4212 HZ2 -0.4255 3.8870 23.9760 H 233 LYS438 0.0000 + 4213 HZ3 0.7687 2.8591 23.4615 H 233 LYS438 0.0000 + 4214 H 7.5372 6.2742 26.3472 H 234 MET439 0.0000 + 4215 HB1 11.0930 5.8917 26.7515 H 234 MET439 0.0000 + 4216 HB2 9.5998 6.5877 27.4213 H 234 MET439 0.0000 + 4217 HG1 9.2062 7.7239 25.2637 H 234 MET439 0.0000 + 4218 HG2 10.7605 7.0897 24.6769 H 234 MET439 0.0000 + 4219 HA 9.7575 2.1402 28.6722 H 235 THR440 0.0000 + 4220 HE1 13.0433 8.0639 25.2176 H 234 MET439 0.0000 + 4221 HE2 13.3743 9.0614 26.6521 H 234 MET439 0.0000 + 4222 HE3 12.8370 7.3772 26.8449 H 234 MET439 0.0000 + 4223 H 7.8548 4.2222 27.8328 H 235 THR440 0.0000 + 4224 HB 8.2282 1.6768 30.4696 H 235 THR440 0.0000 + 4225 HG1 6.3155 1.5981 29.1193 H 235 THR440 0.0000 + 4226 HG21 8.0062 4.6292 29.8137 H 235 THR440 0.0000 + 4227 HG22 7.7522 3.8892 31.4107 H 235 THR440 0.0000 + 4228 HG23 9.3641 3.8536 30.6606 H 235 THR440 0.0000 + 4229 HA 6.1044 -0.3199 26.6032 H 236 ASP441 0.0000 + 4230 H 6.6909 2.4719 26.8895 H 236 ASP441 0.0000 + 4231 HB1 5.0225 0.3701 24.4294 H 236 ASP441 0.0000 + 4232 HB2 5.6542 2.0099 24.7021 H 236 ASP441 0.0000 + 4233 HA 8.8703 0.2039 22.6350 H 237 LEU442 0.0000 + 4234 H 8.1167 1.9553 24.7081 H 237 LEU442 0.0000 + 4235 HB1 11.1076 1.6953 22.9548 H 237 LEU442 0.0000 + 4236 HB2 9.9105 2.6761 23.8309 H 237 LEU442 0.0000 + 4237 HG 10.6532 3.0023 21.2456 H 237 LEU442 0.0000 + 4238 HD11 8.0026 1.5272 21.1967 H 237 LEU442 0.0000 + 4239 HD12 8.7248 2.4162 19.8364 H 237 LEU442 0.0000 + 4240 HD13 9.5310 0.9677 20.4801 H 237 LEU442 0.0000 + 4241 HA 12.6802 -1.0377 25.3574 H 238 ARG443 0.0000 + 4242 HD21 9.5387 4.6069 22.6674 H 237 LEU442 0.0000 + 4243 HD22 8.7160 4.4819 21.0958 H 237 LEU442 0.0000 + 4244 HD23 8.0164 3.6979 22.5306 H 237 LEU442 0.0000 + 4245 H 10.3747 0.5507 25.8907 H 238 ARG443 0.0000 + 4246 HB1 12.6682 -1.6151 27.7680 H 238 ARG443 0.0000 + 4247 HB2 11.0445 -0.9043 27.9121 H 238 ARG443 0.0000 + 4248 HG1 12.6996 0.5890 28.8625 H 238 ARG443 0.0000 + 4249 HG2 11.9844 1.3226 27.4089 H 238 ARG443 0.0000 + 4250 HD1 13.9426 0.7687 26.1179 H 238 ARG443 0.0000 + 4251 HD2 14.6494 -0.0914 27.5046 H 238 ARG443 0.0000 + 4252 HA 9.9335 -4.7676 26.5103 H 239 GLN444 0.0000 + 4253 HE 14.6189 2.7852 27.0324 H 238 ARG443 0.0000 + 4254 HH11 15.7034 1.2910 30.6278 H 238 ARG443 0.0000 + 4255 HH12 14.8473 0.2553 29.4943 H 238 ARG443 0.0000 + 4256 HH21 16.2403 3.4499 30.0333 H 238 ARG443 0.0000 + 4257 HH22 15.7919 4.0610 28.4470 H 238 ARG443 0.0000 + 4258 H 9.3516 -1.9573 26.2646 H 239 GLN444 0.0000 + 4259 HA 8.2203 -5.0273 22.0647 H 240 ILE445 0.0000 + 4260 HB1 7.2824 -3.3733 26.0731 H 239 GLN444 0.0000 + 4261 HB2 8.0811 -3.6071 27.6447 H 239 GLN444 0.0000 + 4262 HG1 7.9585 -6.1739 26.7953 H 239 GLN444 0.0000 + 4263 HG2 6.5241 -5.5093 25.9807 H 239 GLN444 0.0000 + 4264 HE21 5.7006 -6.9377 29.4112 H 239 GLN444 0.0000 + 4265 HE22 6.5978 -7.5470 28.0276 H 239 GLN444 0.0000 + 4266 H 8.8170 -2.7613 23.7493 H 240 ILE445 0.0000 + 4267 HB 8.9451 -2.1468 21.4856 H 240 ILE445 0.0000 + 4268 HG11 6.7389 -2.9402 22.5539 H 240 ILE445 0.0000 + 4269 HG12 6.3593 -3.6032 20.9481 H 240 ILE445 0.0000 + 4270 HA 12.7505 -4.3251 20.7094 H 241 VAL446 0.0000 + 4271 HG21 8.2001 -4.3080 19.4740 H 240 ILE445 0.0000 + 4272 HG22 8.3462 -2.5712 19.1210 H 240 ILE445 0.0000 + 4273 HG23 9.7797 -3.5026 19.6110 H 240 ILE445 0.0000 + 4274 HD11 6.6165 -1.3933 19.9748 H 240 ILE445 0.0000 + 4275 HD12 5.3842 -1.4082 21.2569 H 240 ILE445 0.0000 + 4276 HD13 6.9960 -0.7302 21.5807 H 240 ILE445 0.0000 + 4277 H 11.1259 -3.1255 22.7366 H 241 VAL446 0.0000 + 4278 HB 13.3403 -2.7765 23.2379 H 241 VAL446 0.0000 + 4279 HG11 15.3744 -3.9453 21.3083 H 241 VAL446 0.0000 + 4280 HG12 15.7228 -2.7921 22.6165 H 241 VAL446 0.0000 + 4281 HG13 15.1454 -4.4288 23.0043 H 241 VAL446 0.0000 + 4282 HG21 12.5043 -1.5632 21.2672 H 241 VAL446 0.0000 + 4283 HG22 14.1996 -1.1385 21.5957 H 241 VAL446 0.0000 + 4284 HG23 13.8042 -2.2617 20.2749 H 241 VAL446 0.0000 + 4285 HA 14.4287 -7.1420 24.1486 H 242 THR447 0.0000 + 4286 H 12.5378 -4.9951 24.2661 H 242 THR447 0.0000 + 4287 HB 13.5893 -7.8411 26.3278 H 242 THR447 0.0000 + 4288 HG1 11.3193 -7.5924 25.8689 H 242 THR447 0.0000 + 4289 HG21 13.5652 -4.8173 26.0059 H 242 THR447 0.0000 + 4290 HG22 13.8188 -5.6988 27.5294 H 242 THR447 0.0000 + 4291 HG23 15.0105 -5.8319 26.2161 H 242 THR447 0.0000 + 4292 H 10.8741 -7.1426 23.8511 H 243 GLU448 0.0000 + 4293 HA 10.5654 -9.9776 23.6906 H 243 GLU448 0.0000 + 4294 HB1 8.9744 -7.5491 23.0530 H 243 GLU448 0.0000 + 4295 HB2 8.5931 -8.9297 24.1070 H 243 GLU448 0.0000 + 4296 HG1 8.1643 -10.2540 21.9991 H 243 GLU448 0.0000 + 4297 HG2 8.2596 -8.7105 21.1212 H 243 GLU448 0.0000 + 4298 HA 11.0933 -9.3144 18.9764 H 244 HIS449 0.0000 + 4299 H 11.3627 -7.5104 21.2355 H 244 HIS449 0.0000 + 4300 HB1 12.7589 -6.7893 19.2888 H 244 HIS449 0.0000 + 4301 HB2 11.0711 -6.8539 18.7325 H 244 HIS449 0.0000 + 4302 HA 15.8581 -9.6172 19.7687 H 245 VAL450 0.0000 + 4303 HD1 10.6366 -7.9843 16.3795 H 244 HIS449 0.0000 + 4304 HD2 14.6560 -7.2430 17.3277 H 244 HIS449 0.0000 + 4305 HE1 11.9200 -8.1430 14.1864 H 244 HIS449 0.0000 + 4306 H 13.7172 -8.3297 21.1474 H 245 VAL450 0.0000 + 4307 HB 15.4244 -8.7880 22.6630 H 245 VAL450 0.0000 + 4308 HA 14.7674 -13.3073 22.7018 H 246 GLN451 0.0000 + 4309 HG11 17.8984 -10.1356 21.5324 H 245 VAL450 0.0000 + 4310 HG12 17.7598 -9.3933 23.1424 H 245 VAL450 0.0000 + 4311 HG13 16.7890 -10.8273 22.7379 H 245 VAL450 0.0000 + 4312 HG21 15.9028 -7.0256 21.0078 H 245 VAL450 0.0000 + 4313 HG22 17.2628 -7.2127 22.1382 H 245 VAL450 0.0000 + 4314 HG23 17.3706 -7.8904 20.4976 H 245 VAL450 0.0000 + 4315 H 13.6690 -10.6936 22.3812 H 246 GLN451 0.0000 + 4316 HB1 12.6310 -13.8868 23.7530 H 246 GLN451 0.0000 + 4317 HB2 11.8881 -12.4155 23.0854 H 246 GLN451 0.0000 + 4318 HG1 13.4247 -11.0383 24.4614 H 246 GLN451 0.0000 + 4319 HG2 14.1132 -12.5239 25.1550 H 246 GLN451 0.0000 + 4320 HA 11.7077 -14.5720 19.3539 H 247 LEU452 0.0000 + 4321 HE21 11.9046 -11.8603 27.8629 H 246 GLN451 0.0000 + 4322 HE22 13.5596 -11.7617 27.2783 H 246 GLN451 0.0000 + 4323 H 12.4683 -11.9456 20.3568 H 247 LEU452 0.0000 + 4324 HB1 11.2856 -12.6472 17.3574 H 247 LEU452 0.0000 + 4325 HB2 10.9984 -11.8290 18.9100 H 247 LEU452 0.0000 + 4326 HG 9.4187 -13.9195 17.5188 H 247 LEU452 0.0000 + 4327 HA 14.9781 -13.4643 16.0885 H 248 LEU453 0.0000 + 4328 HD11 9.4301 -13.6436 20.5542 H 247 LEU452 0.0000 + 4329 HD12 8.2538 -14.5697 19.5945 H 247 LEU452 0.0000 + 4330 HD13 9.9580 -15.0756 19.6416 H 247 LEU452 0.0000 + 4331 HD21 8.8494 -11.5485 17.4768 H 247 LEU452 0.0000 + 4332 HD22 7.6235 -12.4495 18.3976 H 247 LEU452 0.0000 + 4333 HD23 8.8528 -11.4918 19.2543 H 247 LEU452 0.0000 + 4334 H 14.2053 -12.1678 18.5713 H 248 LEU453 0.0000 + 4335 HB1 17.2556 -12.2889 16.7437 H 248 LEU453 0.0000 + 4336 HB2 16.2322 -11.4664 17.9431 H 248 LEU453 0.0000 + 4337 HG 14.8094 -10.6275 16.0847 H 248 LEU453 0.0000 + 4338 HD11 17.7648 -9.9508 15.8675 H 248 LEU453 0.0000 + 4339 HD12 16.4219 -8.9513 15.2672 H 248 LEU453 0.0000 + 4340 HD13 16.6095 -9.2328 17.0131 H 248 LEU453 0.0000 + 4341 HA 17.9280 -15.6406 19.2248 H 249 GLN454 0.0000 + 4342 HD21 15.3047 -12.3951 14.4504 H 248 LEU453 0.0000 + 4343 HD22 15.6849 -10.7946 13.7747 H 248 LEU453 0.0000 + 4344 HD23 16.9944 -11.8491 14.3542 H 248 LEU453 0.0000 + 4345 H 15.6899 -13.8620 19.5331 H 249 GLN454 0.0000 + 4346 HB1 17.1135 -16.4301 21.5693 H 249 GLN454 0.0000 + 4347 HB2 15.9647 -15.0799 21.4290 H 249 GLN454 0.0000 + 4348 HG1 17.8900 -13.5458 21.1139 H 249 GLN454 0.0000 + 4349 HG2 18.9814 -14.9177 21.4125 H 249 GLN454 0.0000 + 4350 HA 14.4954 -19.0389 19.4787 H 250 VAL455 0.0000 + 4351 HE21 16.6133 -14.5137 24.7094 H 249 GLN454 0.0000 + 4352 HE22 16.0289 -15.0804 23.1512 H 249 GLN454 0.0000 + 4353 H 14.4094 -16.1767 19.2740 H 250 VAL455 0.0000 + 4354 HB 12.4854 -17.1897 18.1202 H 250 VAL455 0.0000 + 4355 HG11 12.2807 -20.1598 18.7230 H 250 VAL455 0.0000 + 4356 HG12 10.9654 -19.1323 18.1093 H 250 VAL455 0.0000 + 4357 HG13 12.4067 -19.4234 17.1092 H 250 VAL455 0.0000 + 4358 HA 14.5255 -18.7203 14.6835 H 251 ILE456 0.0000 + 4359 HG21 12.6683 -16.9149 20.5472 H 250 VAL455 0.0000 + 4360 HG22 11.1184 -17.6704 20.1119 H 250 VAL455 0.0000 + 4361 HG23 12.4374 -18.6637 20.7724 H 250 VAL455 0.0000 + 4362 H 14.6218 -16.7443 16.7554 H 251 ILE456 0.0000 + 4363 HB 15.7889 -15.9430 14.7252 H 251 ILE456 0.0000 + 4364 HG11 13.3698 -15.9692 15.0599 H 251 ILE456 0.0000 + 4365 HG12 13.1669 -17.0134 13.6348 H 251 ILE456 0.0000 + 4366 HG21 15.2078 -17.7831 12.3766 H 251 ILE456 0.0000 + 4367 HG22 15.7752 -16.1014 12.2648 H 251 ILE456 0.0000 + 4368 HG23 16.8204 -17.3464 12.9859 H 251 ILE456 0.0000 + 4369 HD11 14.0178 -15.2174 12.1977 H 251 ILE456 0.0000 + 4370 HD12 12.5943 -14.6925 13.1252 H 251 ILE456 0.0000 + 4371 HD13 14.2207 -14.1732 13.6227 H 251 ILE456 0.0000 + 4372 HA 19.3769 -18.2631 15.0792 H 252 LYS457 0.0000 + 4373 H 17.1787 -17.1517 16.4449 H 252 LYS457 0.0000 + 4374 HB1 19.2014 -17.7132 18.0581 H 252 LYS457 0.0000 + 4375 HB2 19.3681 -16.4428 16.8249 H 252 LYS457 0.0000 + 4376 HG1 21.5144 -17.7296 16.1303 H 252 LYS457 0.0000 + 4377 HG2 21.3748 -18.4954 17.7292 H 252 LYS457 0.0000 + 4378 HD1 21.4152 -15.4757 17.3568 H 252 LYS457 0.0000 + 4379 HD2 22.8983 -16.4341 17.5672 H 252 LYS457 0.0000 + 4380 HA 19.1581 -21.9485 18.0635 H 253 LYS458 0.0000 + 4381 HE1 21.1426 -17.2036 19.6514 H 252 LYS457 0.0000 + 4382 HE2 21.0653 -15.4295 19.5570 H 252 LYS457 0.0000 + 4383 HZ1 23.4634 -15.3731 19.7920 H 252 LYS457 0.0000 + 4384 HZ2 22.7751 -16.1655 21.0749 H 252 LYS457 0.0000 + 4385 HZ3 23.5354 -17.0267 19.8801 H 252 LYS457 0.0000 + 4386 H 17.5303 -19.5534 17.8539 H 253 LYS458 0.0000 + 4387 HB1 17.2588 -22.7358 19.5164 H 253 LYS458 0.0000 + 4388 HB2 16.4250 -21.2110 19.1395 H 253 LYS458 0.0000 + 4389 HG1 18.3205 -19.9710 20.1561 H 253 LYS458 0.0000 + 4390 HG2 19.0541 -21.5255 20.6119 H 253 LYS458 0.0000 + 4391 HA 15.7518 -23.9817 15.7966 H 254 THR459 0.0000 + 4392 HD1 16.7910 -21.9854 21.8073 H 253 LYS458 0.0000 + 4393 HD2 16.5352 -20.2316 21.6614 H 253 LYS458 0.0000 + 4394 HE1 18.9154 -20.0438 22.7166 H 253 LYS458 0.0000 + 4395 HE2 18.6413 -21.7263 23.2231 H 253 LYS458 0.0000 + 4396 HZ1 16.6418 -21.0012 24.3382 H 253 LYS458 0.0000 + 4397 HZ2 17.9549 -20.1669 24.9102 H 253 LYS458 0.0000 + 4398 HZ3 16.8972 -19.4330 23.8662 H 253 LYS458 0.0000 + 4399 H 16.0037 -21.1753 16.5517 H 254 THR459 0.0000 + 4400 HB 13.5530 -23.3237 14.8899 H 254 THR459 0.0000 + 4401 HG1 14.1264 -21.1315 14.2997 H 254 THR459 0.0000 + 4402 HA 17.4341 -23.3570 11.8456 H 255 GLU460 0.0000 + 4403 HG21 14.2478 -22.2832 17.6725 H 254 THR459 0.0000 + 4404 HG22 12.6200 -22.7266 17.1102 H 254 THR459 0.0000 + 4405 HG23 13.8798 -23.9730 17.2582 H 254 THR459 0.0000 + 4406 H 17.5957 -21.7484 14.3065 H 255 GLU460 0.0000 + 4407 HB1 16.6504 -21.8765 10.3850 H 255 GLU460 0.0000 + 4408 HB2 17.5350 -20.5276 11.1337 H 255 GLU460 0.0000 + 4409 HG1 15.5267 -19.7532 11.6518 H 255 GLU460 0.0000 + 4410 HG2 15.5586 -20.9697 12.9485 H 255 GLU460 0.0000 + 4411 HA 21.6688 -22.9877 12.6578 H 256 THR461 0.0000 + 4412 H 19.3222 -23.9633 11.5514 H 256 THR461 0.0000 + 4413 HB 22.5012 -24.2539 10.3730 H 256 THR461 0.0000 + 4414 HG1 20.2620 -24.4036 9.6845 H 256 THR461 0.0000 + 4415 HA 22.6281 -20.4277 9.0489 H 257 ASP462 0.0000 + 4416 HG21 21.3348 -25.4889 12.8969 H 256 THR461 0.0000 + 4417 HG22 22.4738 -26.2770 11.7816 H 256 THR461 0.0000 + 4418 HG23 22.9884 -24.8584 12.7223 H 256 THR461 0.0000 + 4419 H 20.2769 -22.2006 9.4498 H 257 ASP462 0.0000 + 4420 HB1 22.0743 -21.8701 7.2097 H 257 ASP462 0.0000 + 4421 HB2 21.8376 -20.1658 6.7606 H 257 ASP462 0.0000 + 4422 HA 19.3712 -17.5873 10.7035 H 258 MET463 0.0000 + 4423 H 21.6531 -19.3008 11.0183 H 258 MET463 0.0000 + 4424 HB1 21.5760 -16.5352 12.3539 H 258 MET463 0.0000 + 4425 HB2 21.1934 -18.2322 12.7228 H 258 MET463 0.0000 + 4426 HG1 19.8757 -17.0867 14.2231 H 258 MET463 0.0000 + 4427 HG2 18.7493 -17.4112 12.8858 H 258 MET463 0.0000 + 4428 HA 24.0630 -15.1042 9.7641 H 259 SER464 0.0000 + 4429 HE1 20.8154 -14.6942 14.8593 H 258 MET463 0.0000 + 4430 HE2 19.5478 -13.4470 14.8462 H 258 MET463 0.0000 + 4431 HE3 19.2054 -15.0558 15.5223 H 258 MET463 0.0000 + 4432 H 22.8409 -16.7045 10.8296 H 259 SER464 0.0000 + 4433 HB1 23.6709 -16.5204 7.8298 H 259 SER464 0.0000 + 4434 HB2 23.7210 -14.8076 7.3539 H 259 SER464 0.0000 + 4435 HG 21.3990 -14.8316 7.3159 H 259 SER464 0.0000 + 4436 H 23.5036 -13.4158 11.1819 H 260 LEU465 0.0000 + 4437 HA 21.4682 -11.5005 10.1054 H 260 LEU465 0.0000 + 4438 HB1 22.8094 -10.9567 12.6658 H 260 LEU465 0.0000 + 4439 HB2 21.8871 -12.4767 12.6246 H 260 LEU465 0.0000 + 4440 HG 20.7992 -9.6809 12.3126 H 260 LEU465 0.0000 + 4441 HD11 19.3625 -12.3662 12.2894 H 260 LEU465 0.0000 + 4442 HD12 18.5837 -10.7675 12.2967 H 260 LEU465 0.0000 + 4443 HD13 19.5507 -11.2791 10.8947 H 260 LEU465 0.0000 + 4444 HD21 21.4838 -10.3261 14.5818 H 260 LEU465 0.0000 + 4445 HD22 19.7110 -10.2567 14.4610 H 260 LEU465 0.0000 + 4446 HD23 20.5421 -11.8289 14.4506 H 260 LEU465 0.0000 + 4447 H 22.1060 -9.5478 9.3143 H 261 HIS466 0.0000 + 4448 HA 24.6610 -9.0868 8.3404 H 261 HIS466 0.0000 + 4449 HB1 22.6304 -7.0473 9.2948 H 261 HIS466 0.0000 + 4450 HB2 22.6938 -7.8061 7.6878 H 261 HIS466 0.0000 + 4451 HD1 23.8567 -6.5047 5.9408 H 261 HIS466 0.0000 + 4452 HA 27.3826 -8.4358 11.6867 H 262 PRO467 0.0000 + 4453 HD2 25.1229 -5.4567 9.8090 H 261 HIS466 0.0000 + 4454 HE1 25.5493 -4.6133 5.6629 H 261 HIS466 0.0000 + 4455 HB1 29.1333 -8.2318 10.2549 H 262 PRO467 0.0000 + 4456 HB2 29.0620 -6.5012 10.6580 H 262 PRO467 0.0000 + 4457 HA 26.8495 -3.7949 12.6813 H 263 LEU468 0.0000 + 4458 HG1 28.8277 -7.1929 8.1493 H 262 PRO467 0.0000 + 4459 HG2 27.6617 -6.0224 8.8071 H 262 PRO467 0.0000 + 4460 HD1 26.2533 -7.7336 7.8915 H 262 PRO467 0.0000 + 4461 HD2 27.3203 -9.0311 8.4750 H 262 PRO467 0.0000 + 4462 H 26.2071 -5.2910 10.3364 H 263 LEU468 0.0000 + 4463 HB1 24.6397 -3.3795 10.6566 H 263 LEU468 0.0000 + 4464 HB2 26.2887 -2.7176 10.5860 H 263 LEU468 0.0000 + 4465 HG 24.2155 -1.9321 12.6485 H 263 LEU468 0.0000 + 4466 HD11 26.8487 -0.6478 11.8425 H 263 LEU468 0.0000 + 4467 HD12 25.6897 -0.0047 13.0280 H 263 LEU468 0.0000 + 4468 HD13 26.5442 -1.5293 13.3567 H 263 LEU468 0.0000 + 4469 HD21 23.5034 -1.3446 10.3762 H 263 LEU468 0.0000 + 4470 HD22 23.9838 0.1131 11.2745 H 263 LEU468 0.0000 + 4471 HD23 25.0817 -0.5871 10.0633 H 263 LEU468 0.0000 + 4472 HA 22.5435 -4.8195 14.2244 H 264 LEU469 0.0000 + 4473 H 23.9113 -5.6797 11.8122 H 264 LEU469 0.0000 + 4474 HB1 20.9734 -6.6648 13.7469 H 264 LEU469 0.0000 + 4475 HB2 22.0384 -7.1943 12.4248 H 264 LEU469 0.0000 + 4476 HG 21.5093 -5.2892 11.1104 H 264 LEU469 0.0000 + 4477 HD11 19.0068 -6.3004 12.5104 H 264 LEU469 0.0000 + 4478 HD12 19.0535 -5.5011 10.9225 H 264 LEU469 0.0000 + 4479 HD13 19.8321 -7.0845 11.1442 H 264 LEU469 0.0000 + 4480 HA 24.2970 -8.9654 15.8414 H 265 GLN470 0.0000 + 4481 HD21 21.5274 -3.5773 12.8935 H 264 LEU469 0.0000 + 4482 HD22 20.0504 -3.4641 11.9096 H 264 LEU469 0.0000 + 4483 HD23 19.9901 -4.2138 13.5210 H 264 LEU469 0.0000 + 4484 H 24.8028 -7.4264 13.4250 H 265 GLN470 0.0000 + 4485 HB1 26.7524 -9.6972 15.4290 H 265 GLN470 0.0000 + 4486 HB2 26.6484 -8.7266 13.9425 H 265 GLN470 0.0000 + 4487 HG1 24.8456 -10.1277 13.1231 H 265 GLN470 0.0000 + 4488 HG2 24.8659 -11.0692 14.6316 H 265 GLN470 0.0000 + 4489 HA 28.0313 -6.1093 17.1852 H 266 GLU471 0.0000 + 4490 HE21 27.1342 -12.2665 11.5914 H 265 GLN470 0.0000 + 4491 HE22 25.7125 -11.2373 11.4903 H 265 GLN470 0.0000 + 4492 H 26.5040 -6.3854 14.8282 H 266 GLU471 0.0000 + 4493 HB1 27.0559 -3.9643 15.2765 H 266 GLU471 0.0000 + 4494 HB2 28.4446 -5.0372 14.9884 H 266 GLU471 0.0000 + 4495 HG1 29.5636 -4.0414 16.9437 H 266 GLU471 0.0000 + 4496 HG2 28.2010 -2.9103 17.1064 H 266 GLU471 0.0000 + 4497 HA 24.7879 -3.0178 18.6739 H 267 ILE472 0.0000 + 4498 H 24.9292 -4.5513 16.2529 H 267 ILE472 0.0000 + 4499 HB 22.7029 -3.7986 16.6193 H 267 ILE472 0.0000 + 4500 HG11 24.6987 -2.2855 16.1091 H 267 ILE472 0.0000 + 4501 HG12 23.9534 -1.1124 17.2186 H 267 ILE472 0.0000 + 4502 HA 21.8894 -6.3327 20.2755 H 268 TYR473 0.0000 + 4503 HG21 22.4258 -1.8751 18.9637 H 267 ILE472 0.0000 + 4504 HG22 21.2433 -2.0893 17.6529 H 267 ILE472 0.0000 + 4505 HG23 21.5752 -3.4257 18.7781 H 267 ILE472 0.0000 + 4506 HD11 21.9579 -1.0477 15.8098 H 267 ILE472 0.0000 + 4507 HD12 23.4193 -0.6051 14.8982 H 267 ILE472 0.0000 + 4508 HD13 22.7031 -2.2207 14.7003 H 267 ILE472 0.0000 + 4509 H 23.2728 -6.1413 17.7557 H 268 TYR473 0.0000 + 4510 HB1 21.6895 -8.8013 19.5817 H 268 TYR473 0.0000 + 4511 HB2 22.4532 -8.2765 18.0639 H 268 TYR473 0.0000 + 4512 HD1 19.9035 -6.7017 20.3238 H 268 TYR473 0.0000 + 4513 HA 25.4851 -9.2062 21.3989 H 269 LYS474 0.0000 + 4514 HD2 20.8567 -8.1291 16.3956 H 268 TYR473 0.0000 + 4515 HE1 17.7278 -5.8704 19.5033 H 268 TYR473 0.0000 + 4516 HE2 18.6826 -7.2840 15.5669 H 268 TYR473 0.0000 + 4517 HH 16.8549 -5.0745 17.1518 H 268 TYR473 0.0000 + 4518 H 25.1890 -7.0840 19.4794 H 269 LYS474 0.0000 + 4519 H 25.1258 -9.1182 23.4521 H 270 ASP475 0.0000 + 4520 HB1 27.6393 -7.2231 20.6134 H 269 LYS474 0.0000 + 4521 HB2 27.1493 -8.5903 19.5873 H 269 LYS474 0.0000 + 4522 HG1 27.6189 -10.0729 21.6077 H 269 LYS474 0.0000 + 4523 HG2 28.4170 -8.6555 22.3264 H 269 LYS474 0.0000 + 4524 HD1 29.1727 -9.8285 19.6421 H 269 LYS474 0.0000 + 4525 HD2 29.9459 -10.2878 21.1763 H 269 LYS474 0.0000 + 4526 HE1 30.5115 -7.8640 21.5197 H 269 LYS474 0.0000 + 4527 HE2 29.9150 -7.5534 19.8735 H 269 LYS474 0.0000 + 4528 HZ1 31.5612 -9.1055 19.0495 H 269 LYS474 0.0000 + 4529 HZ2 32.2958 -7.8924 19.9074 H 269 LYS474 0.0000 + 4530 HZ3 32.1171 -9.3949 20.5838 H 269 LYS474 0.0000 + 4531 HA 25.0249 -8.3830 25.6198 H 270 ASP475 0.0000 + 4532 HB1 26.7638 -6.7043 26.3436 H 270 ASP475 0.0000 + 4533 HB2 27.2945 -6.6404 24.6475 H 270 ASP475 0.0000 + 4534 HA 22.8467 -4.4868 24.8033 H 271 LEU476 0.0000 + 4535 H 22.9980 -7.3930 24.1854 H 271 LEU476 0.0000 + 4536 HB1 20.9078 -6.2848 23.3375 H 271 LEU476 0.0000 + 4537 HB2 22.2194 -5.3668 22.5633 H 271 LEU476 0.0000 + 4538 HG 20.1028 -3.9006 24.0845 H 271 LEU476 0.0000 + 4539 HD11 21.6856 -3.3250 21.5511 H 271 LEU476 0.0000 + 4540 HD12 20.5466 -2.2145 22.3461 H 271 LEU476 0.0000 + 4541 HD13 22.0514 -2.6842 23.1691 H 271 LEU476 0.0000 + 4542 HA 19.4791 -6.4859 27.4657 H 272 TYR477 0.0000 + 4543 HD21 18.9193 -5.5200 22.6776 H 271 LEU476 0.0000 + 4544 HD22 18.7502 -3.8750 22.0233 H 271 LEU476 0.0000 + 4545 HD23 19.8863 -5.0183 21.2720 H 271 LEU476 0.0000 + 4546 H 19.7255 -5.4346 24.7286 H 272 TYR477 0.0000 + 4547 HB1 19.8243 -3.9946 27.7283 H 272 TYR477 0.0000 + 4548 HB2 18.3324 -4.6538 28.4370 H 272 TYR477 0.0000 + 4549 HD1 18.0496 -4.4685 24.8875 H 272 TYR477 0.0000 + 4550 HD2 17.8282 -2.0711 28.4351 H 272 TYR477 0.0000 + 4551 HE1 16.7631 -2.7627 23.6460 H 272 TYR477 0.0000 + 4552 HE2 16.5416 -0.3502 27.1892 H 272 TYR477 0.0000 + 4553 HH 15.0310 -0.9161 24.2797 H 272 TYR477 0.0000 + 4554 HXT 16.5919 -5.4627 27.4046 H 272 TYR477 0.0000 + 4555 HA 31.7955 -5.5945 22.0583 H 273 GLU685 0.0000 + 4556 H1 34.4311 -4.8915 23.1681 H 273 GLU685 0.0000 + 4557 H2 33.3599 -5.9693 23.8300 H 273 GLU685 0.0000 + 4558 HB1 31.3205 -4.2989 23.9215 H 273 GLU685 0.0000 + 4559 HB2 31.3761 -3.1150 22.5957 H 273 GLU685 0.0000 + 4560 HG1 32.5341 -2.0075 24.2332 H 273 GLU685 0.0000 + 4561 HG2 33.8596 -2.8084 23.3590 H 273 GLU685 0.0000 + 4562 HA 35.2203 -1.8752 20.2307 H 274 ARG686 0.0000 + 4563 H 34.2199 -2.9544 21.9856 H 274 ARG686 0.0000 + 4564 HB1 34.2429 -4.1932 18.5485 H 274 ARG686 0.0000 + 4565 HB2 35.7685 -4.1479 19.4611 H 274 ARG686 0.0000 + 4566 HG1 35.0877 -2.1784 17.2697 H 274 ARG686 0.0000 + 4567 HG2 35.9426 -3.7104 16.9792 H 274 ARG686 0.0000 + 4568 HA 30.6524 -2.3640 17.4004 H 275 HIS687 0.0000 + 4569 HD1 37.5381 -1.8784 17.1871 H 274 ARG686 0.0000 + 4570 HD2 37.7150 -3.0092 18.5481 H 274 ARG686 0.0000 + 4571 HE 37.3095 -1.2529 19.9563 H 274 ARG686 0.0000 + 4572 HH11 35.1946 1.0100 17.3628 H 274 ARG686 0.0000 + 4573 HH12 35.7705 -0.5725 16.8583 H 274 ARG686 0.0000 + 4574 HH21 35.6404 1.7718 19.4841 H 274 ARG686 0.0000 + 4575 HH22 36.5572 0.7734 20.6036 H 274 ARG686 0.0000 + 4576 H 32.3524 -3.3535 18.6295 H 275 HIS687 0.0000 + 4577 H 32.8497 -2.6678 16.0405 H 276 LYS688 0.0000 + 4578 HB1 29.8952 -0.0964 18.0423 H 275 HIS687 0.0000 + 4579 HB2 31.3389 0.0868 19.0645 H 275 HIS687 0.0000 + 4580 HD1 31.4426 -1.3011 21.2668 H 275 HIS687 0.0000 + 4581 HD2 27.8210 -1.5848 19.1710 H 275 HIS687 0.0000 + 4582 HE1 29.7675 -2.3250 22.8867 H 275 HIS687 0.0000 + 4583 HA 34.3605 -0.5846 15.0782 H 276 LYS688 0.0000 + 4584 HB1 33.2935 -2.9648 13.5411 H 276 LYS688 0.0000 + 4585 HB2 34.6525 -1.9366 13.0327 H 276 LYS688 0.0000 + 4586 HB3 34.7753 -2.9003 14.5223 H 276 LYS688 0.0000 + 4587 HA 31.6215 0.4391 11.4515 H 277 ILE689 0.0000 + 4588 H 31.4639 -1.7484 13.2611 H 277 ILE689 0.0000 + 4589 HB 30.4677 -1.5782 10.8294 H 277 ILE689 0.0000 + 4590 HG11 29.8551 0.6102 9.8184 H 277 ILE689 0.0000 + 4591 HG12 28.5104 0.7277 10.9761 H 277 ILE689 0.0000 + 4592 HG21 28.4556 -0.8237 12.9529 H 277 ILE689 0.0000 + 4593 HG22 28.2900 -2.1592 11.7903 H 277 ILE689 0.0000 + 4594 HG23 29.5886 -2.1935 13.0047 H 277 ILE689 0.0000 + 4595 HD11 27.5104 -1.2997 10.0206 H 277 ILE689 0.0000 + 4596 HD12 27.7350 -0.0381 8.7875 H 277 ILE689 0.0000 + 4597 HD13 28.8551 -1.4172 8.8628 H 277 ILE689 0.0000 + 4598 H 29.6009 0.1300 14.4284 H 278 LEU690 0.0000 + 4599 HA 28.0845 2.4880 14.0199 H 278 LEU690 0.0000 + 4600 HB1 28.3166 2.7163 16.5971 H 278 LEU690 0.0000 + 4601 HB2 29.1851 1.1679 16.4942 H 278 LEU690 0.0000 + 4602 HG 27.1805 0.0824 15.6171 H 278 LEU690 0.0000 + 4603 HD11 26.6899 1.7299 18.1239 H 278 LEU690 0.0000 + 4604 HD12 25.8219 0.2448 17.6728 H 278 LEU690 0.0000 + 4605 HD13 27.5602 0.1813 18.0428 H 278 LEU690 0.0000 + 4606 HA 32.0010 4.6641 15.9380 H 279 HIS691 0.0000 + 4607 HD21 26.2043 2.0142 14.4328 H 278 LEU690 0.0000 + 4608 HD22 25.0310 1.3010 15.5629 H 278 LEU690 0.0000 + 4609 HD23 25.8746 2.8072 15.9899 H 278 LEU690 0.0000 + 4610 H 31.3678 1.9676 15.2823 H 279 HIS691 0.0000 + 4611 HB1 34.3953 3.7736 15.1817 H 279 HIS691 0.0000 + 4612 HB2 33.5504 2.2090 15.2059 H 279 HIS691 0.0000 + 4613 HD1 34.5013 5.0993 17.4688 H 279 HIS691 0.0000 + 4614 HA 33.7065 4.8552 11.4173 H 280 ARG692 0.0000 + 4615 HD2 33.1480 1.1376 17.7234 H 279 HIS691 0.0000 + 4616 HE1 34.6435 4.4626 19.9283 H 279 HIS691 0.0000 + 4617 H 32.4989 2.7866 12.9384 H 280 ARG692 0.0000 + 4618 HB1 31.8814 2.6753 10.3707 H 280 ARG692 0.0000 + 4619 HB2 33.5751 2.4076 10.8423 H 280 ARG692 0.0000 + 4620 H 30.2721 3.9454 11.8298 H 281 LEU693 0.0000 + 4621 HG1 34.3868 3.7439 9.0736 H 280 ARG692 0.0000 + 4622 HG2 32.7805 4.4365 8.7534 H 280 ARG692 0.0000 + 4623 HD1 33.3806 1.4814 8.4731 H 280 ARG692 0.0000 + 4624 HD2 33.5798 2.6357 7.1351 H 280 ARG692 0.0000 + 4625 HE 31.0283 3.1339 7.9328 H 280 ARG692 0.0000 + 4626 HH11 31.2782 -0.6839 6.6284 H 280 ARG692 0.0000 + 4627 HH12 32.7312 0.1300 7.1913 H 280 ARG692 0.0000 + 4628 HH21 29.2661 0.4144 6.6394 H 280 ARG692 0.0000 + 4629 HH22 29.1684 2.0742 7.2104 H 280 ARG692 0.0000 + 4630 HA 29.2312 5.7779 9.9195 H 281 LEU693 0.0000 + 4631 HA 28.8948 8.8531 13.5529 H 282 LEU694 0.0000 + 4632 HB1 27.1048 5.5176 11.1396 H 281 LEU693 0.0000 + 4633 HB2 27.9770 4.6948 12.4529 H 281 LEU693 0.0000 + 4634 HG 28.5645 2.8641 10.9596 H 281 LEU693 0.0000 + 4635 HD11 25.6217 3.5901 10.7819 H 281 LEU693 0.0000 + 4636 HD12 26.3091 1.9667 10.5484 H 281 LEU693 0.0000 + 4637 HD13 26.4130 2.7560 12.1386 H 281 LEU693 0.0000 + 4638 HD21 28.7867 4.1718 8.8964 H 281 LEU693 0.0000 + 4639 HD22 27.6806 2.8001 8.6573 H 281 LEU693 0.0000 + 4640 HD23 27.0292 4.4414 8.8671 H 281 LEU693 0.0000 + 4641 H 29.9808 6.1684 13.3800 H 282 LEU694 0.0000 + 4642 HB1 30.4586 8.9111 15.5950 H 282 LEU694 0.0000 + 4643 HB2 30.7949 7.2071 15.2131 H 282 LEU694 0.0000 + 4644 HG 28.2884 6.8252 15.4502 H 282 LEU694 0.0000 + 4645 HD11 29.9234 7.7160 17.8464 H 282 LEU694 0.0000 + 4646 HD12 28.4836 6.6736 17.9004 H 282 LEU694 0.0000 + 4647 HD13 29.9618 6.1068 17.0905 H 282 LEU694 0.0000 + 4648 HA 33.6358 9.7949 13.0455 H 283 GLN695 0.0000 + 4649 HD21 27.6153 9.1800 15.2953 H 282 LEU694 0.0000 + 4650 HD22 27.1090 8.4812 16.8502 H 282 LEU694 0.0000 + 4651 HD23 28.5296 9.5484 16.7754 H 282 LEU694 0.0000 + 4652 H 32.0917 7.4292 13.0092 H 283 GLN695 0.0000 + 4653 HB1 34.9371 8.2081 11.2468 H 283 GLN695 0.0000 + 4654 HB2 33.9229 7.0242 12.1025 H 283 GLN695 0.0000 + 4655 HG1 36.0341 7.1011 13.1829 H 283 GLN695 0.0000 + 4656 HG2 34.8480 7.8931 14.2451 H 283 GLN695 0.0000 + 4657 HA 32.8837 10.5464 8.6108 H 284 GLU696 0.0000 + 4658 HE21 36.4966 11.0276 12.4387 H 283 GLN695 0.0000 + 4659 HE22 35.1803 10.0435 11.8147 H 283 GLN695 0.0000 + 4660 H 32.5111 8.0092 10.1483 H 284 GLU696 0.0000 + 4661 HB1 33.3042 9.1979 6.6777 H 284 GLU696 0.0000 + 4662 HB2 32.8194 7.7181 7.5365 H 284 GLU696 0.0000 + 4663 HG1 34.7578 8.2029 9.1251 H 284 GLU696 0.0000 + 4664 HG2 35.3008 9.3884 7.9160 H 284 GLU696 0.0000 + 4665 HA1 28.7379 9.1762 7.2004 H 285 GLY697 0.0000 + 4666 HA2 28.4052 8.1322 8.6010 H 285 GLY697 0.0000 + 4667 H 30.9384 7.5413 8.3813 H 285 GLY697 0.0000 + 4668 H 27.9167 8.2088 5.4297 H 286 SER698 0.0000 + 4669 HA 28.8627 5.4555 4.8609 H 286 SER698 0.0000 + 4670 HB1 26.7384 4.9860 5.8299 H 286 SER698 0.0000 + 4671 HB2 26.5419 4.8418 4.0684 H 286 SER698 0.0000 + 4672 HG 25.6515 6.9884 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+ 7 ARG212 42 RESIDUE 0 D ARG 0 + 8 ALA213 53 RESIDUE 0 D ALA 0 + 9 LEU214 58 RESIDUE 0 D LEU 0 + 10 ALA215 66 RESIDUE 0 D ALA 0 + 11 LYS216 71 RESIDUE 0 D LYS 0 + 12 HIS217 80 RESIDUE 0 D HIS 0 + 13 LEU218 90 RESIDUE 0 D LEU 0 + 14 TYR219 98 RESIDUE 0 D TYR 0 + 15 ASP220 110 RESIDUE 0 D ASP 0 + 16 SER221 118 RESIDUE 0 D SER 0 + 17 TYR222 124 RESIDUE 0 D TYR 0 + 18 ILE223 136 RESIDUE 0 D ILE 0 + 19 LYS224 144 RESIDUE 0 D LYS 0 + 20 SER225 153 RESIDUE 0 D SER 0 + 21 PHE226 159 RESIDUE 0 D PHE 0 + 22 PRO227 170 RESIDUE 0 D PRO 0 + 23 LEU228 177 RESIDUE 0 D LEU 0 + 24 THR229 185 RESIDUE 0 D THR 0 + 25 LYS230 192 RESIDUE 0 D LYS 0 + 26 ALA231 201 RESIDUE 0 D ALA 0 + 27 LYS232 206 RESIDUE 0 D LYS 0 + 28 ALA233 215 RESIDUE 0 D ALA 0 + 29 ARG234 220 RESIDUE 0 D ARG 0 + 30 ALA235 231 RESIDUE 0 D ALA 0 + 31 ILE236 236 RESIDUE 0 D ILE 0 + 32 LEU237 244 RESIDUE 0 D LEU 0 + 33 THR238 252 RESIDUE 0 D THR 0 + 34 GLY239 259 RESIDUE 0 D GLY 0 + 35 LYS240 263 RESIDUE 0 D LYS 0 + 36 THR241 272 RESIDUE 0 D THR 0 + 37 THR242 279 RESIDUE 0 D THR 0 + 38 ASP243 286 RESIDUE 0 D ASP 0 + 39 LYS244 294 RESIDUE 0 D LYS 0 + 40 SER245 303 RESIDUE 0 D SER 0 + 41 PRO246 309 RESIDUE 0 D PRO 0 + 42 PHE247 316 RESIDUE 0 D PHE 0 + 43 VAL248 327 RESIDUE 0 D VAL 0 + 44 ILE249 334 RESIDUE 0 D ILE 0 + 45 TYR250 342 RESIDUE 0 D TYR 0 + 46 ASP251 354 RESIDUE 0 D ASP 0 + 47 MET252 362 RESIDUE 0 D MET 0 + 48 ASN253 370 RESIDUE 0 D ASN 0 + 49 SER254 378 RESIDUE 0 D SER 0 + 50 LEU255 384 RESIDUE 0 D LEU 0 + 51 MET256 392 RESIDUE 0 D MET 0 + 52 MET257 400 RESIDUE 0 D MET 0 + 53 GLY258 408 RESIDUE 0 D GLY 0 + 54 GLU259 412 RESIDUE 0 D GLU 0 + 55 ASP260 421 RESIDUE 0 D ASP 0 + 56 LYS261 429 RESIDUE 0 D LYS 0 + 57 ILE262 438 RESIDUE 0 D ILE 0 + 58 LYS263 446 RESIDUE 0 D LYS 0 + 59 PHE264 455 RESIDUE 0 D PHE 0 + 60 LYS265 466 RESIDUE 0 D LYS 0 + 61 HIS266 475 RESIDUE 0 D HIS 0 + 62 ILE267 485 RESIDUE 0 D ILE 0 + 63 THR268 493 RESIDUE 0 D THR 0 + 64 PRO269 500 RESIDUE 0 D PRO 0 + 65 LEU270 507 RESIDUE 0 D LEU 0 + 66 GLN271 515 RESIDUE 0 D GLN 0 + 67 GLU272 520 RESIDUE 0 D GLU 0 + 68 GLN273 529 RESIDUE 0 D GLN 0 + 69 SER274 538 RESIDUE 0 D SER 0 + 70 LYS275 544 RESIDUE 0 D LYS 0 + 71 GLU276 553 RESIDUE 0 D GLU 0 + 72 VAL277 562 RESIDUE 0 D VAL 0 + 73 ALA278 569 RESIDUE 0 D ALA 0 + 74 ILE279 574 RESIDUE 0 D ILE 0 + 75 ARG280 582 RESIDUE 0 D ARG 0 + 76 ILE281 593 RESIDUE 0 D ILE 0 + 77 PHE282 601 RESIDUE 0 D PHE 0 + 78 GLN283 612 RESIDUE 0 D GLN 0 + 79 GLY284 621 RESIDUE 0 D GLY 0 + 80 CYS285 625 RESIDUE 0 D CYS 0 + 81 GLN286 631 RESIDUE 0 D GLN 0 + 82 PHE287 640 RESIDUE 0 D PHE 0 + 83 ARG288 651 RESIDUE 0 D ARG 0 + 84 SER289 662 RESIDUE 0 D SER 0 + 85 VAL290 668 RESIDUE 0 D VAL 0 + 86 GLU291 675 RESIDUE 0 D GLU 0 + 87 ALA292 684 RESIDUE 0 D ALA 0 + 88 VAL293 689 RESIDUE 0 D VAL 0 + 89 GLN294 696 RESIDUE 0 D GLN 0 + 90 GLU295 705 RESIDUE 0 D GLU 0 + 91 ILE296 714 RESIDUE 0 D ILE 0 + 92 THR297 722 RESIDUE 0 D THR 0 + 93 GLU298 729 RESIDUE 0 D GLU 0 + 94 TYR299 738 RESIDUE 0 D TYR 0 + 95 ALA300 750 RESIDUE 0 D ALA 0 + 96 LYS301 755 RESIDUE 0 D LYS 0 + 97 SER302 764 RESIDUE 0 D SER 0 + 98 ILE303 770 RESIDUE 0 D ILE 0 + 99 PRO304 778 RESIDUE 0 D PRO 0 + 100 GLY305 785 RESIDUE 0 D GLY 0 + 101 PHE306 789 RESIDUE 0 D PHE 0 + 102 VAL307 800 RESIDUE 0 D VAL 0 + 103 ASN308 807 RESIDUE 0 D ASN 0 + 104 LEU309 815 RESIDUE 0 D LEU 0 + 105 ASP310 823 RESIDUE 0 D ASP 0 + 106 LEU311 831 RESIDUE 0 D LEU 0 + 107 ASN312 839 RESIDUE 0 D ASN 0 + 108 ASP313 847 RESIDUE 0 D ASP 0 + 109 GLN314 855 RESIDUE 0 D GLN 0 + 110 VAL315 864 RESIDUE 0 D VAL 0 + 111 THR316 871 RESIDUE 0 D THR 0 + 112 LEU317 878 RESIDUE 0 D LEU 0 + 113 LEU318 886 RESIDUE 0 D LEU 0 + 114 LYS319 894 RESIDUE 0 D LYS 0 + 115 TYR320 903 RESIDUE 0 D TYR 0 + 116 GLY321 915 RESIDUE 0 D GLY 0 + 117 VAL322 919 RESIDUE 0 D VAL 0 + 118 HIS323 926 RESIDUE 0 D HIS 0 + 119 GLU324 936 RESIDUE 0 D GLU 0 + 120 ILE325 945 RESIDUE 0 D ILE 0 + 121 ILE326 953 RESIDUE 0 D ILE 0 + 122 TYR327 961 RESIDUE 0 D TYR 0 + 123 THR328 973 RESIDUE 0 D THR 0 + 124 MET329 980 RESIDUE 0 D MET 0 + 125 LEU330 988 RESIDUE 0 D LEU 0 + 126 ALA331 996 RESIDUE 0 D ALA 0 + 127 SER332 1001 RESIDUE 0 D SER 0 + 128 LEU333 1007 RESIDUE 0 D LEU 0 + 129 MET334 1015 RESIDUE 0 D MET 0 + 130 ASN335 1023 RESIDUE 0 D ASN 0 + 131 LYS336 1031 RESIDUE 0 D LYS 0 + 132 ASP337 1040 RESIDUE 0 D ASP 0 + 133 GLY338 1048 RESIDUE 0 D GLY 0 + 134 VAL339 1052 RESIDUE 0 D VAL 0 + 135 LEU340 1059 RESIDUE 0 D LEU 0 + 136 ILE341 1067 RESIDUE 0 D ILE 0 + 137 SER342 1075 RESIDUE 0 D SER 0 + 138 GLU343 1081 RESIDUE 0 D GLU 0 + 139 GLY344 1090 RESIDUE 0 D GLY 0 + 140 GLN345 1094 RESIDUE 0 D GLN 0 + 141 GLY346 1103 RESIDUE 0 D GLY 0 + 142 PHE347 1107 RESIDUE 0 D PHE 0 + 143 MET348 1118 RESIDUE 0 D MET 0 + 144 THR349 1126 RESIDUE 0 D THR 0 + 145 ARG350 1133 RESIDUE 0 D ARG 0 + 146 GLU351 1144 RESIDUE 0 D GLU 0 + 147 PHE352 1153 RESIDUE 0 D PHE 0 + 148 LEU353 1164 RESIDUE 0 D LEU 0 + 149 LYS354 1172 RESIDUE 0 D LYS 0 + 150 SER355 1181 RESIDUE 0 D SER 0 + 151 LEU356 1187 RESIDUE 0 D LEU 0 + 152 ARG357 1195 RESIDUE 0 D ARG 0 + 153 LYS358 1206 RESIDUE 0 D LYS 0 + 154 PRO359 1215 RESIDUE 0 D PRO 0 + 155 PHE360 1222 RESIDUE 0 D PHE 0 + 156 GLY361 1233 RESIDUE 0 D GLY 0 + 157 ASP362 1237 RESIDUE 0 D ASP 0 + 158 PHE363 1245 RESIDUE 0 D PHE 0 + 159 MET364 1256 RESIDUE 0 D MET 0 + 160 GLU365 1264 RESIDUE 0 D GLU 0 + 161 PRO366 1273 RESIDUE 0 D PRO 0 + 162 LYS367 1280 RESIDUE 0 D LYS 0 + 163 PHE368 1289 RESIDUE 0 D PHE 0 + 164 GLU369 1300 RESIDUE 0 D GLU 0 + 165 PHE370 1309 RESIDUE 0 D PHE 0 + 166 ALA371 1320 RESIDUE 0 D ALA 0 + 167 VAL372 1325 RESIDUE 0 D VAL 0 + 168 LYS373 1332 RESIDUE 0 D LYS 0 + 169 PHE374 1341 RESIDUE 0 D PHE 0 + 170 ASN375 1352 RESIDUE 0 D ASN 0 + 171 ALA376 1360 RESIDUE 0 D ALA 0 + 172 LEU377 1365 RESIDUE 0 D LEU 0 + 173 GLU378 1373 RESIDUE 0 D GLU 0 + 174 LEU379 1382 RESIDUE 0 D LEU 0 + 175 ASP380 1390 RESIDUE 0 D ASP 0 + 176 ASP381 1398 RESIDUE 0 D ASP 0 + 177 SER382 1406 RESIDUE 0 D SER 0 + 178 ASP383 1412 RESIDUE 0 D ASP 0 + 179 LEU384 1420 RESIDUE 0 D LEU 0 + 180 ALA385 1428 RESIDUE 0 D ALA 0 + 181 ILE386 1433 RESIDUE 0 D ILE 0 + 182 PHE387 1441 RESIDUE 0 D PHE 0 + 183 ILE388 1452 RESIDUE 0 D ILE 0 + 184 ALA389 1460 RESIDUE 0 D ALA 0 + 185 VAL390 1465 RESIDUE 0 D VAL 0 + 186 ILE391 1472 RESIDUE 0 D ILE 0 + 187 ILE392 1480 RESIDUE 0 D ILE 0 + 188 LEU393 1488 RESIDUE 0 D LEU 0 + 189 SER394 1496 RESIDUE 0 D SER 0 + 190 GLY395 1502 RESIDUE 0 D GLY 0 + 191 ASP396 1506 RESIDUE 0 D ASP 0 + 192 ARG397 1514 RESIDUE 0 D ARG 0 + 193 PRO398 1525 RESIDUE 0 D PRO 0 + 194 GLY399 1532 RESIDUE 0 D GLY 0 + 195 LEU400 1536 RESIDUE 0 D LEU 0 + 196 LEU401 1544 RESIDUE 0 D LEU 0 + 197 ASN402 1552 RESIDUE 0 D ASN 0 + 198 VAL403 1560 RESIDUE 0 D VAL 0 + 199 LYS404 1567 RESIDUE 0 D LYS 0 + 200 PRO405 1576 RESIDUE 0 D PRO 0 + 201 ILE406 1583 RESIDUE 0 D ILE 0 + 202 GLU407 1591 RESIDUE 0 D GLU 0 + 203 ASP408 1600 RESIDUE 0 D ASP 0 + 204 ILE409 1608 RESIDUE 0 D ILE 0 + 205 GLN410 1616 RESIDUE 0 D GLN 0 + 206 ASP411 1625 RESIDUE 0 D ASP 0 + 207 ASN412 1633 RESIDUE 0 D ASN 0 + 208 LEU413 1641 RESIDUE 0 D LEU 0 + 209 LEU414 1649 RESIDUE 0 D LEU 0 + 210 GLN415 1657 RESIDUE 0 D GLN 0 + 211 ALA416 1666 RESIDUE 0 D ALA 0 + 212 LEU417 1671 RESIDUE 0 D LEU 0 + 213 GLU418 1679 RESIDUE 0 D GLU 0 + 214 LEU419 1688 RESIDUE 0 D LEU 0 + 215 GLN420 1696 RESIDUE 0 D GLN 0 + 216 LEU421 1705 RESIDUE 0 D LEU 0 + 217 LYS422 1713 RESIDUE 0 D LYS 0 + 218 LEU423 1722 RESIDUE 0 D LEU 0 + 219 ASN424 1730 RESIDUE 0 D ASN 0 + 220 HIS425 1738 RESIDUE 0 D HIS 0 + 221 PRO426 1748 RESIDUE 0 D PRO 0 + 222 GLU427 1755 RESIDUE 0 D GLU 0 + 223 SER428 1764 RESIDUE 0 D SER 0 + 224 SER429 1770 RESIDUE 0 D SER 0 + 225 GLN430 1776 RESIDUE 0 D GLN 0 + 226 LEU431 1785 RESIDUE 0 D LEU 0 + 227 PHE432 1793 RESIDUE 0 D PHE 0 + 228 ALA433 1804 RESIDUE 0 D ALA 0 + 229 LYS434 1809 RESIDUE 0 D LYS 0 + 230 LEU435 1818 RESIDUE 0 D LEU 0 + 231 LEU436 1826 RESIDUE 0 D LEU 0 + 232 GLN437 1834 RESIDUE 0 D GLN 0 + 233 LYS438 1843 RESIDUE 0 D LYS 0 + 234 MET439 1852 RESIDUE 0 D MET 0 + 235 THR440 1860 RESIDUE 0 D THR 0 + 236 ASP441 1867 RESIDUE 0 D ASP 0 + 237 LEU442 1875 RESIDUE 0 D LEU 0 + 238 ARG443 1883 RESIDUE 0 D ARG 0 + 239 GLN444 1894 RESIDUE 0 D GLN 0 + 240 ILE445 1903 RESIDUE 0 D ILE 0 + 241 VAL446 1911 RESIDUE 0 D VAL 0 + 242 THR447 1918 RESIDUE 0 D THR 0 + 243 GLU448 1925 RESIDUE 0 D GLU 0 + 244 HIS449 1934 RESIDUE 0 D HIS 0 + 245 VAL450 1944 RESIDUE 0 D VAL 0 + 246 GLN451 1951 RESIDUE 0 D GLN 0 + 247 LEU452 1960 RESIDUE 0 D LEU 0 + 248 LEU453 1968 RESIDUE 0 D LEU 0 + 249 GLN454 1976 RESIDUE 0 D GLN 0 + 250 VAL455 1985 RESIDUE 0 D VAL 0 + 251 ILE456 1992 RESIDUE 0 D ILE 0 + 252 LYS457 2000 RESIDUE 0 D LYS 0 + 253 LYS458 2009 RESIDUE 0 D LYS 0 + 254 THR459 2018 RESIDUE 0 D THR 0 + 255 GLU460 2025 RESIDUE 0 D GLU 0 + 256 THR461 2034 RESIDUE 0 D THR 0 + 257 ASP462 2041 RESIDUE 0 D ASP 0 + 258 MET463 2049 RESIDUE 0 D MET 0 + 259 SER464 2057 RESIDUE 0 D SER 0 + 260 LEU465 2063 RESIDUE 0 D LEU 0 + 261 HIS466 2071 RESIDUE 0 D HIS 0 + 262 PRO467 2081 RESIDUE 0 D PRO 0 + 263 LEU468 2088 RESIDUE 0 D LEU 0 + 264 LEU469 2096 RESIDUE 0 D LEU 0 + 265 GLN470 2104 RESIDUE 0 D GLN 0 + 266 GLU471 2113 RESIDUE 0 D GLU 0 + 267 ILE472 2122 RESIDUE 0 D ILE 0 + 268 TYR473 2130 RESIDUE 0 D TYR 0 + 269 LYS474 2142 RESIDUE 0 D LYS 0 + 270 ASP475 2151 RESIDUE 0 D ASP 0 + 271 LEU476 2159 RESIDUE 0 D LEU 0 + 272 TYR477 2167 RESIDUE 0 D TYR 0 + 273 GLU685 2180 RESIDUE 0 E GLU 0 + 274 ARG686 2189 RESIDUE 0 E ARG 0 + 275 HIS687 2200 RESIDUE 0 E HIS 0 + 276 LYS688 2210 RESIDUE 0 E LYS 0 + 277 ILE689 2215 RESIDUE 0 E ILE 0 + 278 LEU690 2223 RESIDUE 0 E LEU 0 + 279 HIS691 2231 RESIDUE 0 E HIS 0 + 280 ARG692 2241 RESIDUE 0 E ARG 0 + 281 LEU693 2252 RESIDUE 0 E LEU 0 + 282 LEU694 2260 RESIDUE 0 E LEU 0 + 283 GLN695 2268 RESIDUE 0 E GLN 0 + 284 GLU696 2277 RESIDUE 0 E GLU 0 + 285 GLY697 2286 RESIDUE 0 E GLY 0 + 286 SER698 2290 RESIDUE 0 E SER 0 + 287 PRO699 2296 RESIDUE 0 E PRO 0 + 288 SER700 2303 RESIDUE 0 E SER 0 diff --git a/api_paper_2024/example_3/Example/a_ligand.mol2 b/api_paper_2024/example_3/Example/a_ligand.mol2 new file mode 100644 index 0000000..649e14a --- /dev/null +++ b/api_paper_2024/example_3/Example/a_ligand.mol2 @@ -0,0 +1,152 @@ +@MOLECULE +D:1FM9 + 68 72 1 0 0 +SMALL +NO_CHARGES +**** +Generated from the CSD + +@ATOM + 1 N 14.6302 -6.6231 12.2970 N.pl3 1 570200 0.0000 + 2 CA 15.1752 -5.2871 12.7430 C.3 1 570200 0.0000 + 3 CB 14.0592 -4.2801 13.1630 C.3 1 570200 0.0000 + 4 CG 13.0211 -3.9941 12.0720 C.ar 1 570200 0.0000 + 5 CD1 11.7641 -4.6811 12.1280 C.ar 1 570200 0.0000 + 6 CD2 13.2851 -3.0650 11.0120 C.ar 1 570200 0.0000 + 7 CE1 10.7801 -4.4501 11.1480 C.ar 1 570200 0.0000 + 8 CE2 12.3041 -2.8260 10.0230 C.ar 1 570200 0.0000 + 9 CZ 11.0161 -3.5280 10.0790 C.ar 1 570200 0.0000 + 10 OH 9.9371 -3.3850 9.1550 O.3 1 570200 0.0000 + 11 C1A 15.2242 -7.7671 11.6100 C.ar 1 570200 0.0000 + 12 C1F 14.3952 -8.8861 11.1480 C.ar 1 570200 0.0000 + 13 C1E 15.0702 -9.9721 10.4770 C.ar 1 570200 0.0000 + 14 C1D 16.4702 -9.9631 10.2740 C.ar 1 570200 0.0000 + 15 C1C 17.2492 -8.8821 10.7250 C.ar 1 570200 0.0000 + 16 C1B 16.6462 -7.8051 11.3780 C.ar 1 570200 0.0000 + 17 C1H 11.8911 -10.1701 10.9450 C.ar 1 570200 0.0000 + 18 C1I 10.5891 -9.8871 10.3830 C.ar 1 570200 0.0000 + 19 C1J 9.7041 -10.9481 10.0350 C.ar 1 570200 0.0000 + 20 C1K 10.1071 -12.3002 10.2430 C.ar 1 570200 0.0000 + 21 C1L 11.3871 -12.5882 10.7970 C.ar 1 570200 0.0000 + 22 C1M 12.2691 -11.5352 11.1440 C.ar 1 570200 0.0000 + 23 C1G 12.8221 -9.0231 11.3070 C.2 1 570200 0.0000 + 24 O1G 12.2121 -8.0261 11.7450 O.2 1 570200 0.0000 + 25 O3F 8.6791 -6.3111 5.5150 O.3 1 570200 0.0000 + 26 C3G 9.4631 -5.6751 4.5590 C.2 1 570200 0.0000 + 27 N3H 9.6211 -4.3511 5.0320 N.2 1 570200 0.0000 + 28 C3C 8.9301 -4.2571 6.2210 C.2 1 570200 0.0000 + 29 C3D 8.3001 -5.5051 6.5670 C.2 1 570200 0.0000 + 30 C3E 7.4351 -5.8571 7.7840 C.3 1 570200 0.0000 + 31 C3I 9.9911 -6.1961 3.3780 C.ar 1 570200 0.0000 + 32 C3N 10.7851 -5.4041 2.4690 C.ar 1 570200 0.0000 + 33 C3M 11.2941 -5.9841 1.2780 C.ar 1 570200 0.0000 + 34 C3L 11.0231 -7.3441 0.9760 C.ar 1 570200 0.0000 + 35 C3K 10.2441 -8.1371 1.8620 C.ar 1 570200 0.0000 + 36 C3J 9.7291 -7.5691 3.0540 C.ar 1 570200 0.0000 + 37 C3A 10.1331 -2.6860 7.9020 C.3 1 570200 0.0000 + 38 C3B 8.8861 -2.9130 7.0260 C.3 1 570200 0.0000 + 39 H 13.6487 -6.7528 12.5208 H 1 570200 0.0000 + 40 H 15.6946 -4.8522 11.8903 H 1 570200 0.0000 + 41 H 14.5346 -3.3391 13.4359 H 1 570200 0.0000 + 42 H 13.5398 -4.6887 14.0286 H 1 570200 0.0000 + 43 H 11.5690 -5.3866 12.9343 H 1 570200 0.0000 + 44 H 14.2406 -2.5442 10.9691 H 1 570200 0.0000 + 45 H 9.8295 -4.9784 11.2039 H 1 570200 0.0000 + 46 H 12.5041 -2.1201 9.2183 H 1 570200 0.0000 + 47 H 14.4870 -10.8190 10.1184 H 1 570200 0.0000 + 48 H 16.9481 -10.7989 9.7651 H 1 570200 0.0000 + 49 H 18.3263 -8.8852 10.5644 H 1 570200 0.0000 + 50 H 17.2639 -6.9758 11.7194 H 1 570200 0.0000 + 51 H 10.2824 -8.8543 10.2244 H 1 570200 0.0000 + 52 H 8.7250 -10.7278 9.6124 H 1 570200 0.0000 + 53 H 9.4344 -13.1144 9.9776 H 1 570200 0.0000 + 54 H 11.6893 -13.6225 10.9546 H 1 570200 0.0000 + 55 H 13.2454 -11.7675 11.5668 H 1 570200 0.0000 + 56 H 7.9078 -6.6622 8.3447 H 1 570200 0.0000 + 57 H 7.3334 -4.9809 8.4227 H 1 570200 0.0000 + 58 H 6.4500 -6.1780 7.4486 H 1 570200 0.0000 + 59 H 10.9938 -4.3600 2.6976 H 1 570200 0.0000 + 60 H 11.8937 -5.3846 0.5946 H 1 570200 0.0000 + 61 H 11.4146 -7.7830 0.0595 H 1 570200 0.0000 + 62 H 10.0431 -9.1808 1.6249 H 1 570200 0.0000 + 63 H 9.1303 -8.1791 3.7288 H 1 570200 0.0000 + 64 H 11.0153 -3.0758 7.3962 H 1 570200 0.0000 + 65 H 10.2631 -1.6213 8.0899 H 1 570200 0.0000 + 66 H 8.0084 -2.9248 7.6706 H 1 570200 0.0000 + 67 H 8.8060 -2.0889 6.3186 H 1 570200 0.0000 + 68 H30 15.8730 -5.4295 13.5669 H 1 570200 0.0000 +@BOND + 1 1 2 1 + 2 2 3 1 + 3 3 4 1 + 4 4 5 ar + 5 4 6 ar + 6 5 7 ar + 7 6 8 ar + 8 7 9 ar + 9 8 9 ar + 10 9 10 1 + 11 1 11 1 + 12 11 12 ar + 13 12 13 ar + 14 13 14 ar + 15 14 15 ar + 16 11 16 ar + 17 15 16 ar + 18 17 18 ar + 19 18 19 ar + 20 19 20 ar + 21 20 21 ar + 22 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+1120 1121 1122 1123 1124 3452 3453 3455 3456 3457 +3458 3459 3460 3461 1959 1960 1961 1962 1963 1964 +1965 1966 4319 4322 4323 4324 4325 4327 4328 4329 +4330 4331 4332 944 945 946 947 948 949 950 +951 3271 3274 3275 3276 3277 3279 3280 3281 3282 +3283 3284 2141 2142 2143 2144 2145 2146 2147 2148 +2149 4512 4517 4519 4520 4521 4522 4523 4524 4525 +4526 4527 4528 4529 \ No newline at end of file diff --git a/api_paper_2024/example_3/Example/unconstrained.conf b/api_paper_2024/example_3/Example/unconstrained.conf new file mode 100644 index 0000000..2600f90 --- /dev/null +++ b/api_paper_2024/example_3/Example/unconstrained.conf @@ -0,0 +1,72 @@ + GOLD CONFIGURATION FILE + + AUTOMATIC SETTINGS +autoscale = 1 + + POPULATION +popsiz = auto +select_pressure = auto +n_islands = auto +maxops = auto +niche_siz = auto + + GENETIC OPERATORS +pt_crosswt = auto +allele_mutatewt = auto +migratewt = auto + + FLOOD FILL +radius = 10 +origin = 0 0 0 +do_cavity = 1 +floodfill_atom_no = 0 +cavity_file = cavity.atoms +floodfill_center = file + + DATA FILES +ligand_data_file a_ligand.mol2 10 +param_file = DEFAULT +set_ligand_atom_types = 1 +set_protein_atom_types = 0 +directory = scaffold_list +tordist_file = DEFAULT +make_subdirs = 0 +save_lone_pairs = 1 +fit_points_file = fit_pts.mol2 +read_fitpts = 0 + + FLAGS +internal_ligand_h_bonds = 0 +flip_free_corners = 0 +match_ring_templates = 0 +flip_amide_bonds = 0 +flip_planar_n = 1 flip_ring_NRR flip_ring_NHR +flip_pyramidal_n = 0 +rotate_carboxylic_oh = flip +use_tordist = 1 +postprocess_bonds = 1 +rotatable_bond_override_file = DEFAULT +solvate_all = 1 + + TERMINATION +early_termination = 1 +n_top_solutions = 3 +rms_tolerance = 1.5 + + COVALENT BONDING +covalent = 0 + + SAVE OPTIONS +save_score_in_file = 1 +save_protein_torsions = 1 + + FITNESS FUNCTION SETTINGS +initial_virtual_pt_match_max = 3 +relative_ligand_energy = 1 +gold_fitfunc_path = plp +score_param_file = DEFAULT + + PROTEIN DATA +protein_datafile = 1FM9_protein.mol2 + + diff --git a/api_paper_2024/example_3/ReadMe.md b/api_paper_2024/example_3/ReadMe.md new file mode 100644 index 0000000..9926622 --- /dev/null +++ b/api_paper_2024/example_3/ReadMe.md @@ -0,0 +1,18 @@ +# Similarity-driven docking + +A key feature used in this script is GOLD in interactive docking mode; +this allows a user to set up a GOLD daemon object on a socket and send individual molecules to the socket for docking. +This avoids repeated initialisation when used to receive ligands from external data sources. +The ChEMBL Python API (Davies et al., 2015) is used to facilitate similarity searching in the ChEMBL database. + +## Dependencies + +Optional: + +- chembl_webresource_client + +## To Run + +```bash +python similarity_docking.py Example/unconstrained.conf +``` diff --git a/api_paper_2024/example_3/similarity_docking.py b/api_paper_2024/example_3/similarity_docking.py new file mode 100644 index 0000000..4322581 --- /dev/null +++ b/api_paper_2024/example_3/similarity_docking.py @@ -0,0 +1,509 @@ +#!/usr/bin/env python +# +# This script can be used for any purpose without limitation subject to the +# conditions at https://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2024-05-02: created by the Cambridge Crystallographic Data Centre +# + +""" + similarity_docking.py - search the CSD for similar structures to a known + ligand, dock them, saving structures which score better than the known ligand. + + This has been adapted from the example program provided in the CSD Python API to allow for + use of other data sources. + + Original program written by Richard Sykes + Modified for use with Chembl by Jason C. Cole and Alex Moldovan +""" +###################################################################### + +import argparse +import math +import os +import sys + +from ccdc import conformer +from ccdc.docking import Docker +from ccdc.entry import Entry +from ccdc.io import EntryReader, EntryWriter +from ccdc.molecule import Molecule +from ccdc.search import SimilaritySearch +from requests.exceptions import RequestException + + +def import_chembl_dependencies(): + try: + from chembl_webresource_client.new_client import new_client + from chembl_webresource_client.http_errors import HttpApplicationError + from requests.exceptions import ConnectionError + except ImportError: + return False, \ + "To use the CHEMBl option you must have chembl_webresource_client installed. \n" \ + + "you can install it by running \n\npip install chembl_webresource_client\n\n" \ + + "See https://github.com/chembl/chembl_webresource_client for more information" + return True, "" + + +class ChemblParseError(RuntimeError): + def __init__(self, smiles, identifier, what): + super().__init__(f"Molecule generation failed for {smiles} id {identifier}- {what}") + + +class ChemblSearchError(RuntimeError): + def __init__(self, identifier, search_type, what): + super().__init__(f"Chembl {search_type} search failed for id {identifier}- {what}") + + +class ChemblHit: + def __init__(self, smiles, identifier): + + self.identifier = identifier + + try: + m = Molecule.from_string(smiles) + + conformer_generator = conformer.ConformerGenerator() + conformer_generator.settings.max_conformers = 1 + + conformers = conformer_generator.generate(m) + + except (TypeError, RuntimeError) as e: + raise ChemblParseError(smiles, identifier, f"{e}") + + if conformers is None or len(conformers) == 0: + raise ChemblParseError(smiles, identifier, "No conformers generated ") + + self.molecule = conformers[0].molecule.copy() + self.molecule.identifier = identifier + if len(self.molecule.atoms) == 0: + raise ChemblParseError(smiles, identifier, "Molecule generated contains zero atoms") + for atom in self.molecule.atoms: + if atom.coordinates is None: + raise ChemblParseError(smiles, identifier, f"Atom {atom.label} has no coordinate") + + +def id_to_chembl_id(identifier): + return identifier.split('|')[0] + + +######################################################################################## + + +class SimilarityDocking(argparse.ArgumentParser): + """Defines arguments and runs the job.""" + + def __init__(self): + """Defines the arguments.""" + super(self.__class__, self).__init__(description=__doc__) + + # Input and output options + self.add_argument( + 'conf_file_name', + help='The configuration file to use.' + ) + self.add_argument( + '-l', '--ligand', default=None, + help='Ligand to use in the docking. This could be a filename, CSD code, ChemblID or a SMILES code.' + ) + + self.add_argument( + '-o', '--output-directory', default=os.path.abspath('output'), + help='Directory in which results will be stored.' + ) + + # Similarity search parameters + self.add_argument( + '-m', '--max_hit_structures', default=None, type=int, + help='The maximum number of CSD structures to try and dock (default: unlimited).' + ) + + # Docking parameters + self.add_argument( + '-f', '--fitness-function', default=None, + help='The fitness function to use.' + ) + self.add_argument( + '-n', '--ndocks', default=10, type=int, + help='The number of docking attempts to make.' + ) + self.add_argument( + '-s', '--speed', default=None, + choices=('very fast', 'fast', 'medium', 'slow', 'very slow'), + help=('How thorough the docking attempts should be. ' + 'Values correspond to 10%%, 25%%, 50%%, 75%% and 100%% ' + 'auto-scaling of docking parameters.') + ) + self.add_argument( + '-cmb', '--search-chembl', action='store_true', + help='Whether to search chembl as the similarity data source rather than the CSD' + ) + self.add_argument( + '-mc', '--maximum-cycles', default=100, type=int, + help='Maximum number of steps away from the original ligand to try' + ) + self.add_argument( + '-ms', '--minimum-similarity', default=50, type=int, choices=range(40, 91, 10), + metavar="[40-90]", + help='Mininum similarity to allow (%% value)' + ) + self.add_argument( + '-mw', '--maximum-weight', default=None, type=float, + help='Maximum molecular weight of any new ligand to try' + ) + self.add_argument( + '-sp', '--start-point-threshold', default=0.9, type=float, + help='Score threshold to include a new start point: If a new docking scores within ' + '[start-point-threshold] * [score] of the best so far, it will be a new start point - default 0.9' + ) + self.add_argument( + '-msp', '--maximum-start-points', default=None, type=int, + help='Maximum number of start points to retain. By default, all will be retained') + + self.best_poses = [] + + def get_arguments(self): + """Extract and process the arguments.""" + self.args = self.parse_args() + if self.args.search_chembl: + status, msg = import_chembl_dependencies() + if status is False: + self.error(msg) + + print("Searching CHEMBl via RESTful API") + else: + print("Searching in the CSD") + + self.settings = Docker.Settings.from_file(self.args.conf_file_name) + if self.args.output_directory: + if os.path.exists(self.args.output_directory): + self.error(f"The output directory {self.args.output_directory} already exists - wont overwrite") + + self.settings.output_directory = self.args.output_directory + + if self.args.fitness_function is not None: + self.settings.fitness_function = self.args.fitness_function + if self.args.speed is not None: + self.settings.autoscale = { + 'very fast': 10, + 'fast': 25, + 'medium': 50, + 'slow': 75, + 'very slow': 100 + }[self.args.speed] + self.ligand_info = self.settings.ligand_files + if self.args.ligand is None: + self.args.ligand = self.ligand_info[0].file_name + + self.settings.clear_ligand_files() + self.settings.set_hostname(ndocks=self.args.ndocks) + self.docker = Docker(settings=self.settings) + if not os.path.isdir(self.settings.output_directory): + os.makedirs(self.settings.output_directory) + self.winner_writer = EntryWriter( + os.path.join(self.settings.output_directory, 'winners.mol2') + ) + self.better_writer = EntryWriter( + os.path.join(self.settings.output_directory, 'better.mol2') + ) + self.fail_writer = EntryWriter( + os.path.join(self.settings.output_directory, 'fails.mol2') + ) + + self.start_point_writer = EntryWriter( + os.path.join(self.settings.output_directory, 'start_points.mol2') + ) + + def run(self): + """Runs the job.""" + self.get_arguments() + self.session = self.docker.dock( + os.path.join(self.settings.output_directory, 'settings.conf'), + 'interactive' + ) + self.run_substrate() + self.done = set() + dock_index = 1 + cycles = 0 + while cycles < self.args.maximum_cycles: + print(f"Start cycle {cycles}") + hits = self.search() + if not hits: + break + + cycles += 1 + for h in hits: + self.done.add(h.identifier) + mol = h.molecule + + if mol.all_atoms_have_sites is False: + print('%-8s: No 3d structure' % h.identifier) + self.fail_writer.write(mol) + continue + mol.assign_bond_types() + mol.add_hydrogens() + + # Skip this one as its beyond the weight threshold + if self.args.maximum_weight and mol.molecular_weight > self.args.maximum_weight: + continue + + entry = Entry.from_molecule(mol) + poses = self.session.dock(entry) + dock_index += 1 + if not poses: + print('%-8s: Failed to dock' % h.identifier) + continue + score, pose = self.best(poses) + self.write_poses(poses=poses, dock_index=dock_index) + self.write_scores(score=score, hit=h, pose=pose) + + def search(self): + # If we have too many start points, chop off the lowest scoring ones + self.best_poses = sorted(self.best_poses, key=lambda x: x[0]) # Only sort on + if self.args.maximum_start_points is not None and len(self.best_poses) > self.args.maximum_start_points: + self.best_poses = self.best_poses[len(self.best_poses) - self.args.maximum_start_points:] + + if self.args.search_chembl: + return self.search_chembl() + else: + return self.search_csd() + + def search_chembl(self): + try: + return self._search_chembl() + except ChemblSearchError as e: + print(f"Chembl Searching failed with an exception {e} - script will terminate") + return None + + def search_csd(self): + try: + return self._search_csd() + except RuntimeError as e: + print(f"CSD Searching failed with an exception {e} - script will terminate") + return None + + def get_chembl_molecule(self, chemblid): + """ Get a SMILEs entry from its ID + + :param chemblid: + :return: + """ + + # Flake thinks new_client and some of the exceptions are undefined, but if + # we get here we will already have called import_chembl_dependencies() successfully, so + # ignore Flake + + molecule = new_client.molecule # noqa + try: + m1 = molecule.filter(chembl_id=f'{chemblid}').only(['molecule_chembl_id', 'molecule_structures']) + except (HttpApplicationError, ConnectionError, RequestException, RuntimeError, IOError) as e: # noqa + raise ChemblSearchError(chemblid, "identifier", e) + + smiles = m1[0]['molecule_structures']['canonical_smiles'] + identifier = m1[0]['molecule_chembl_id'] + + return ChemblHit(smiles, identifier) + + def _search_chembl(self): + """ + Similarity search ChemBL. Will search with sequentially more relaxes settings to fins + new as-yet-untried ligands up to a similarity threshold specified on the command line. + :return: found hits + """ + + min_threshold = self.args.minimum_similarity + + hits = [] + similarity = new_client.similarity + + while not hits and len(self.best_poses) > 0: + mol_score = self.best_poses[-1][0] + mol = self.best_poses[-1][1].molecule + mol.remove_unknown_atoms() + mol.add_hydrogens() + # mol.standardise_aromatic_bonds() + threshold = 100.0 + + while not hits and round(threshold, 6) > min_threshold: + threshold -= 10.0 + print(f"Running {mol.identifier}, score {mol_score}, similarity threshold {threshold}") + try: + # This minimises interaction with RDKit and SMILES - basically RDKit is strict about aromaticity + # so unfortunately fails, for example if a code contains carboxylates specified with aromatic bonds, + # which is a standard used in mol2 files ... + if mol.identifier.startswith("CHEMBL"): + chemblid = id_to_chembl_id(mol.identifier) + print(f"Searching Chembl with identifier {chemblid}") + res = similarity.filter(chembl_id=f"{chemblid}", similarity=threshold).only( + ['molecule_structures', 'molecule_chembl_id', 'similarity']) + else: + smiles = mol.smiles + if smiles is None: + print('Cant get a good SMILES for entry') + break + print(f"Searching Chembl with SMILES {smiles}") + res = similarity.filter(smiles=f"{smiles}", similarity=threshold).only( + ['molecule_structures', 'molecule_chembl_id', 'similarity']) + print('Found %s structures similar to %s with threshold %.2f.' % ( + len(res), mol.identifier, threshold)) + except (HttpApplicationError, ConnectionError, RequestException, RuntimeError, IOError) as e: + raise ChemblSearchError(chemblid, "similarity", e) + + if len(res) > 0: + done_chembl = set([id_to_chembl_id(d) for d in self.done]) + for r in res: + if round(float(r['similarity']), 6) > 99.9: + continue # Dont want exact matches + + if r['molecule_chembl_id'] not in done_chembl: + try: + hits.append( + ChemblHit(r['molecule_structures']['canonical_smiles'], r['molecule_chembl_id'])) + + except ChemblParseError as e: + print(f"Skipping {r['molecule_chembl_id']} - {e}") + self.done.add(r['molecule_chembl_id']) + + if len(hits) == self.args.max_hit_structures: + break + if round(threshold, 6) <= min_threshold: + self.best_poses.pop() + return hits + + def _search_csd(self): + ''' + Similarity search the csd. Will search with sequentially more relaxes settings to fins + new as-yet-untried ligands up to a similarity threshold as specified on the command line. + + :return: found hits + ''' + + threshold = 1.0 + min_threshold = self.args.minimum_similarity / 100.0 + hits = [] + + while not hits and len(self.best_poses) > 0: + mol = self.best_poses[-1][1].molecule + mol.standardise_aromatic_bonds() + while not hits and round(threshold, 6) > min_threshold: + # initially just search for CSD structures similar to the ligand + threshold -= 0.1 + simsearcher = SimilaritySearch(mol, threshold) + simsearcher.settings.only_organic = True + simsearcher.settings.has_3d_coordinates = True + hits = [h for h in simsearcher.search(max_hit_structures=self.args.max_hit_structures) + if h.identifier not in self.done] + print('Found %s structures similar to %s with threshold %.2f.' % + (len(hits), mol.identifier, threshold)) + if round(threshold, 6) == min_threshold: + self.best_poses.pop() + + if not hits: + print('No hits with threshold %.2f against %s' % (threshold, mol.identifier)) + continue + + # then further specify the search by finding structures + # similar to individual components of hits + def match_components(h): + if len(h.molecule.components) > 1: + for m in h.molecule.components: + m.identifier = h.identifier + hh = simsearcher.search(m) + if hh: + return hh[0] + return None + return h + + hits = [x for x in [match_components(h) for h in hits] if x is not None] + print('%d new hits with threshold %.2f against %s' % + (len(hits), threshold, mol.identifier)) + + return hits + + def run_substrate(self): + + """Runs the substrate, for the comparison.""" + + if os.path.exists(self.args.ligand): + self.substrate = EntryReader(self.args.ligand)[0] + elif (self.args.ligand.lower().startswith("chembl")): + mol = self.get_chembl_molecule(self.args.ligand).molecule + self.substrate = Entry.from_molecule(mol) + else: + self.substrate = Entry.from_molecule(ChemblHit(self.args.ligand, self.args.ligand).molecule) + + self.start_point_writer.write(self.substrate) + + self.substrate.identifier = self.substrate.identifier.replace(':', '_') + poses = self.session.dock(self.substrate) + + if not poses: + print('FAILED TO DOCK SUBSTRATE') + sys.exit() + self.best_score, best_pose = self.best(poses) + self.best_poses.append((self.best_score, best_pose)) + self.substrate_score = self.best_score + for inx, p in enumerate(poses): + outfile_path = os.path.join(self.settings.output_directory, + 'gold_soln_CSD_API_m1_%d.mol2' % (inx + 1)) + with EntryWriter(outfile_path) as output_file: + output_file.write(p) + print('%-9s: %.3f' % ('Substrate', self.best_score)) + + def best(self, poses): + """Extracts best score and best structure from the docked poses.""" + fitness_tag = dict( + plp='Gold.PLP.Fitness', + chemscore='Gold.Chemscore.Fitness', + goldscore='Gold.Goldscore.Fitness', + asp='Gold.ASP.Fitness' + )[self.settings.fitness_function] + scores = [ + float(e.attributes[fitness_tag]) for e in poses + ] + best_score = max(scores) + best_pose = poses[scores.index(best_score)] + + # Post normalise the score by some method. Here we just divide by N-heavy-atoms - a sort of crude + # 'ligand efficiency' measure. > to avoid counting both dummy atoms and hydrogens + + return best_score / math.sqrt(len([a for a in best_pose.molecule.atoms if a.atomic_number > 1])), best_pose + + def write_poses(self, poses, dock_index): + for inx, p in enumerate(poses): + with EntryWriter( + os.path.join( + self.settings.output_directory, + 'gold_soln_CSD_API_m%d_%d.mol2' % (dock_index, inx + 1) + ) + ) as w: + w.write(p) + + def write_scores(self, score, hit, pose): + if score > self.best_score: + print('%-8s: %.3f Winner!' % (hit.identifier, score)) + self.best_score, best_pose = score, pose + self.best_poses.append((score, best_pose)) + self.winner_writer.write(best_pose) + else: + print('%-8s: %.3f' % (hit.identifier, score)) + if score > self.substrate_score: + self.better_writer.write(pose) + + if score > self.args.start_point_threshold * self.best_score: + # Insert it before the best one + print( + f'Adding as potential candidate for next cycle - within {self.args.start_point_threshold * 100.0}% of best scoring pose.') + self.best_poses.append((score, pose)) + self.start_point_writer.write(pose) + + +######################################################################################## + + +if __name__ == '__main__': + similarity_docking = SimilarityDocking() + similarity_docking.run() diff --git a/api_paper_2024/example_4/ReadMe.md b/api_paper_2024/example_4/ReadMe.md new file mode 100644 index 0000000..0c555f2 --- /dev/null +++ b/api_paper_2024/example_4/ReadMe.md @@ -0,0 +1,44 @@ +# Voronoi + +## Visualising metal-metal interactions using Voronoi Tessellation + +CCDC interface to Voronoi polyhedra which encapsulate the atomic / metal domains + +## Dependencies + +- `plotly` +- `pyvoro` + +## To Run + +For general use, it is best to run mercury_molecular_voronoi.py through Mercury - +this script will output an HTML with the Voronoi graph. More complicated queries can +be achieved with the notebook (see notebooks/voronoi) or command line as below. + +```cmd +usage: voronoi.py [-h] [-m MAXHITS] [-o OUTPUT] [-v] [-w WEIGHTING] [-c COLUMNS] +[-r RADIUS] [-mo] +idents [idents ...] + +positional arguments: +idents the files/refcodes that will be analysed (or .gcd) + +optional arguments: +-h, --help show this help message and exit +-m MAXHITS, --maxhits MAXHITS +number of hits +-o OUTPUT, --output OUTPUT +output location / filetype (.pkl only) +-v, --verbose print as you go +-w WEIGHTING, --weighting WEIGHTING +weighting scheme (vdw, equal, empirical, calculated) +-c COLUMNS, --columns COLUMNS +output columns (short, all) +-r RADIUS, --radius RADIUS +maximum radius for interactions +-mo, --metal_only metal-type interactions (for magnets etc.) +``` + +## Author + +Chris Kingsbury (2024) diff --git a/api_paper_2024/example_4/atom_weighting.json b/api_paper_2024/example_4/atom_weighting.json new file mode 100644 index 0000000..c83610f --- /dev/null +++ b/api_paper_2024/example_4/atom_weighting.json @@ -0,0 +1,8 @@ +{"vdw": {"H": 1.2, "He": 1.4, "Li": 1.82, "Be": 1.53, "B": 1.92, "C": 1.7, "N": 1.55, "O": 1.52, "F": 1.47, "Ne": 1.54, "Na": 2.27, "Mg": 1.73, "Al": 1.84, "Si": 2.1, "P": 1.8, "S": 1.8, "Cl": 1.75, "Ar": 1.88, "K": 2.75, "Ca": 2.31, "Sc": 2.11, "Ti": 1.36, "V": 1.34, "Cr": 1.22, "Mn": 1.19, "Fe": 1.16, "Co": 1.11, "Ni": 1.63, "Cu": 1.4, "Zn": 1.39, "Ga": 1.87, "Ge": 2.11, "As": 1.85, "Se": 1.9, "Br": 1.85, "Kr": 1.17, "Rb": 3.03, "Sr": 2.49, "Y": 1.63, "Zr": 1.54, "Nb": 1.47, "Mo": 1.38, "Tc": 1.28, "Ru": 1.25, "Rh": 1.25, "Pd": 1.63, "Ag": 1.72, "Cd": 1.58, "In": 1.93, "Sn": 2.17, "Sb": 2.06, "Te": 2.06, "I": 1.98, "Xe": 1.31, "Cs": 3.43, "Ba": 2.68, "La": 1.8, "Ce": 1.63, "Pr": 1.76, "Nd": 1.74, "Pm": 1.73, "Sm": 1.72, "Eu": 1.68, "Gd": 1.69, "Tb": 1.68, "Dy": 1.67, "Ho": 1.66, "Er": 1.65, "Tm": 1.64, "Yb": 1.7, "Lu": 1.62, "Hf": 1.52, "Ta": 1.46, "W": 1.37, "Re": 1.31, "Os": 1.29, "Ir": 1.22, "Pt": 1.75, "Au": 1.66, "Hg": 1.55, "Tl": 1.96, "Pb": 2.02, "Bi": 2.07, "Po": 1.97, "At": 1.47, "Rn": 1.42, "Ra": 2.01, "Ac": 1.4, "Th": 1.36, "Pa": 1.29, "U": 1.7}, +"equal": {"H": 0.0, "He": 0.0, "Li": 0.0, "Be": 0.0, "B": 0.0, "C": 0.0, "N": 0.0, "O": 0.0, "F": 0.0, "Ne": 0.0, "Na": 0.0, "Mg": 0.0, "Al": 0.0, "Si": 0.0, "P": 0.0, "S": 0.0, "Cl": 0.0, "Ar": 0.0, "K": 0.0, "Ca": 0.0, "Sc": 0.0, "Ti": 0.0, "V": 0.0, "Cr": 0.0, "Mn": 0.0, "Fe": 0.0, "Co": 0.0, "Ni": 0.0, "Cu": 0.0, "Zn": 0.0, "Ga": 0.0, "Ge": 0.0, "As": 0.0, "Se": 0.0, "Br": 0.0, "Kr": 0.0, "Rb": 0.0, "Sr": 0.0, "Y": 0.0, "Zr": 0.0, "Nb": 0.0, "Mo": 0.0, "Tc": 0.0, "Ru": 0.0, "Rh": 0.0, "Pd": 0.0, "Ag": 0.0, "Cd": 0.0, "In": 0.0, "Sn": 0.0, "Sb": 0.0, "Te": 0.0, "I": 0.0, "Xe": 0.0, "Cs": 0.0, "Ba": 0.0, "La": 0.0, "Ce": 0.0, "Pr": 0.0, "Nd": 0.0, "Pm": 0.0, "Sm": 0.0, "Eu": 0.0, "Gd": 0.0, "Tb": 0.0, "Dy": 0.0, "Ho": 0.0, "Er": 0.0, "Tm": 0.0, "Yb": 0.0, "Lu": 0.0, "Hf": 0.0, "Ta": 0.0, "W": 0.0, "Re": 0.0, "Os": 0.0, "Ir": 0.0, "Pt": 0.0, "Au": 0.0, "Hg": 0.0, "Tl": 0.0, "Pb": 0.0, "Bi": 0.0, "Po": 0.0, "At": 0.0, "Rn": 0.0, "Fr": 0.0, "Ra": 0.0, "Ac": 0.0, "Th": 0.0, "Pa": 0.0, "U": 0.0, "Np": 0.0, "Pu": 0.0, "Am": 0.0, "Cm": 0.0, "Bk": 0.0, "Cf": 0.0, "Es": 0.0, "Fm": 0.0, "Md": 0.0, "No": 0.0, "Lr": 0.0, "Rf": 0.0, "Db": 0.0, "Sg": 0.0, "Bh": 0.0, "Hs": 0.0, "Mt": 0.0, "Ds": 0.0, "Rg": 0.0, "Cn": 0.0, "Nh": 0.0, "Fl": 0.0, "Mc": 0.0, "Lv": 0.0, "Ts": 0.0, "Og": 0.0}, +"empirical": {"H": 0.25, "He": 1.2, "Li": 1.45, "Be": 1.05, "B": 0.85, "C": 0.7, "N": 0.65, "O": 0.6, "F": 0.5, "Ne": 1.6, "Na": 1.8, "Mg": 1.5, "Al": 1.25, "Si": 1.1, "P": 1.0, "S": 1.0, "Cl": 1.0, "Ar": 0.71, "K": 2.2, "Ca": 1.8, "Sc": 1.6, "Ti": 1.4, "V": 1.35, "Cr": 1.4, "Mn": 1.4, "Fe": 1.4, "Co": 1.35, "Ni": 1.35, "Cu": 1.35, "Zn": 1.35, "Ga": 1.3, "Ge": 1.25, "As": 1.15, "Se": 1.15, "Br": 1.15, "Kr": 0.88, "Rb": 2.35, "Sr": 2.0, "Y": 1.8, "Zr": 1.55, "Nb": 1.45, "Mo": 1.45, "Tc": 1.35, "Ru": 1.3, "Rh": 1.35, "Pd": 1.4, "Ag": 1.6, "Cd": 1.55, "In": 1.55, "Sn": 1.45, "Sb": 1.45, "Te": 1.4, "I": 1.4, "Xe": 1.08, "Cs": 2.6, "Ba": 2.15, "La": 1.95, "Ce": 1.85, "Pr": 1.85, "Nd": 1.85, "Pm": 1.85, "Sm": 1.85, "Eu": 1.85, "Gd": 1.8, "Tb": 1.75, "Dy": 1.75, "Ho": 1.75, "Er": 1.75, "Tm": 1.75, "Yb": 1.75, "Lu": 1.75, "Hf": 1.55, "Ta": 1.45, "W": 1.35, "Re": 1.35, "Os": 1.3, "Ir": 1.35, "Pt": 1.35, "Au": 1.35, "Hg": 1.5, "Tl": 1.9, "Pb": 1.8, "Bi": 1.6, "Po": 1.9, "At": 1.27, "Rn": 1.2, "Fr": 3.48, "Ra": 2.15, "Ac": 1.95, "Th": 1.8, "Pa": 1.8, "U": 1.75, "Np": 1.75, "Pu": 1.75, "Am": 1.75, "Cm": 1.76}, +"calculated": {"H": 0.53, "He": 0.31, "Li": 1.67, "Be": 1.12, "B": 0.87, "C": 0.67, "N": 0.56, "O": 0.48, "F": 0.42, "Ne": 0.38, "Na": 1.9, "Mg": 1.45, "Al": 1.18, "Si": 1.11, "P": 0.98, "S": 0.88, "Cl": 0.79, "Ar": 0.71, "K": 2.43, "Ca": 1.94, "Sc": 1.84, "Ti": 1.76, "V": 1.71, "Cr": 1.66, "Mn": 1.61, "Fe": 1.56, "Co": 1.52, "Ni": 1.49, "Cu": 1.45, "Zn": 1.42, "Ga": 1.36, "Ge": 1.25, "As": 1.14, "Se": 1.03, "Br": 0.94, "Kr": 2.02, "Rb": 2.65, "Sr": 2.19, "Y": 2.12, "Zr": 2.06, "Nb": 1.98, "Mo": 1.9, "Tc": 1.83, "Ru": 1.78, "Rh": 1.73, "Pd": 1.69, "Ag": 1.65, "Cd": 1.61, "In": 1.56, "Sn": 1.45, "Sb": 1.33, "Te": 1.23, "I": 1.15, "Xe": 2.16, "Cs": 2.98, "Ba": 2.53, "La": 2.26, "Ce": 2.1, "Pr": 2.47, "Nd": 2.06, "Pm": 2.05, "Sm": 2.38, "Eu": 2.31, "Gd": 2.33, "Tb": 2.25, "Dy": 2.28, "Ho": 2.26, "Er": 2.26, "Tm": 2.22, "Yb": 2.22, "Lu": 2.17, "Hf": 2.08, "Ta": 2.0, "W": 1.93, "Re": 1.88, "Os": 1.85, "Ir": 1.8, "Pt": 1.77, "Au": 1.74, "Hg": 1.71, "Tl": 1.56, "Pb": 1.54, "Bi": 1.43, "Po": 1.35, "At": 2.02, "Rn": 2.2, "Ra": 2.83, "Ac": 1.86, "Th": 1.75, "Pa": 1.69, "U": 1.86, "Np": 1.71, "Pu": 1.72, "Am": 1.66, "Cm": 1.66}, +"Bondi": {"H":1.20,"He":1.40,"Li":1.81,"Be":1.98,"B":1.91,"C":1.70,"N":1.55,"O":1.52,"F":1.47,"Ne":1.54,"Na":2.27,"Mg":1.73,"Al":2.25,"Si":2.22,"P":1.80,"S":1.80,"Cl":1.75,"Ar":1.76,"K":2.75,"Ca":2.62,"Sc":2.58,"Ti":2.46,"V":2.42,"Cr":2.45,"Mn":2.45,"Fe":2.44,"Co":2.40,"Ni":1.63,"Cu":1.40,"Zn":1.39,"Ga":1.87,"Ge":2.29,"As":1.85,"Se":1.90,"Br":1.83,"Kr":2.02,"Rb":3.21,"Sr":2.84,"Y":2.75,"Zr":2.52,"Nb":2.56,"Mo":2.45,"Tc":2.44,"Ru":2.46,"Rh":2.44,"Pd":1.63,"Ag":1.72,"Cd":1.62,"In":1.93,"Sn":2.17,"Sb":2.47,"Te":2.00,"I":1.98,"Xe":2.16,"Cs":3.48,"Ba":3.03,"La":2.98,"Ce":2.88,"Pr":2.92,"Nd":2.95,"Sm":2.90,"Eu":2.87,"Gd":2.83,"Tb":2.79,"Dy":2.87,"Ho":2.81,"Er":2.83,"Tm":2.79,"Yb":2.80,"Lu":2.74,"Hf":2.63,"Ta":2.53,"W":2.57,"Re":2.49,"Os":2.48,"Ir":2.41,"Pt":1.72,"Au":1.66,"Hg":1.70,"Tl":1.96,"Pb":2.02,"Bi":2.54,"Ac":2.8,"Th":2.93,"Pa":2.88,"U":1.86,"Np":2.82,"Pu":2.81,"Am":2.83,"Cm":3.05,"Bk":3.4,"Cf":3.05,"Es":2.7}, +"Batsanov":{"H":1.20,"He":1.43,"Li":2.2,"Be":1.9,"B":1.8,"C":1.7,"N":1.6,"O":1.55,"F":1.5,"Ne":1.54,"Na":2.4,"Mg":2.2,"Al":2.1,"Si":2.1,"P":1.95,"S":1.8,"Cl":1.8,"Ar":1.83,"K":2.8,"Ca":2.4,"Sc":2.3,"Ti":2.15,"V":2.05,"Cr":2.05,"Mn":2.05,"Fe":2.05,"Co":2.0,"Ni":2.0,"Cu":2.0,"Zn":2.1,"Ga":2.1,"Ge":2.1,"As":2.05,"Se":1.9,"Br":1.9,"Kr":2.25,"Rb":2.9,"Sr":2.55,"Y":2.4,"Zr":2.3,"Nb":2.15,"Mo":2.1,"Tc":2.05,"Ru":2.05,"Rh":2.0,"Pd":2.05,"Ag":2.1,"Cd":2.2,"In":2.2,"Sn":2.25,"Sb":2.2,"Te":2.1,"I":2.1,"Xe":2.06,"Cs":3.0,"Ba":2.7,"La":2.5,"Ce":2.88,"Pr":2.92,"Nd":2.95,"Sm":2.90,"Eu":2.87,"Gd":2.83,"Tb":2.79,"Dy":2.87,"Ho":2.81,"Er":2.83,"Tm":2.79,"Yb":2.80,"Lu":2.74,"Hf":2.25,"Ta":2.2,"W":2.1,"Re":2.05,"Os":2.0,"Ir":2.0,"Pt":2.05,"Au":2.1,"Hg":2.05,"Tl":2.2,"Pb":2.3,"Bi":2.3,"Ac":2.8,"Th":2.4,"Pa":2.88,"U":2.3,"Np":2.82,"Pu":2.81,"Am":2.83,"Cm":3.05,"Bk":3.4,"Cf":3.05,"Es":2.7}, +"Alvarez":{"H":1.20,"He":1.43,"Li":2.12,"Be":1.98,"B":1.91,"C":1.77,"N":1.66,"O":1.50,"F":1.46,"Ne":1.58,"Na":2.50,"Mg":2.51,"Al":2.25,"Si":2.19,"P":1.90,"S":1.89,"Cl":1.82,"Ar":1.83,"K":2.73,"Ca":2.62,"Sc":2.58,"Ti":2.46,"V":2.42,"Cr":2.45,"Mn":2.45,"Fe":2.44,"Co":2.40,"Ni":2.40,"Cu":2.38,"Zn":2.39,"Ga":2.32,"Ge":2.29,"As":1.88,"Se":1.82,"Br":1.86,"Kr":2.25,"Rb":3.21,"Sr":2.84,"Y":2.75,"Zr":2.52,"Nb":2.56,"Mo":2.45,"Tc":2.44,"Ru":2.46,"Rh":2.44,"Pd":2.15,"Ag":2.53,"Cd":2.49,"In":2.43,"Sn":2.42,"Sb":2.47,"Te":1.99,"I":2.04,"Xe":2.06,"Cs":3.48,"Ba":3.03,"La":2.98,"Ce":2.88,"Pr":2.92,"Nd":2.95,"Sm":2.90,"Eu":2.87,"Gd":2.83,"Tb":2.79,"Dy":2.87,"Ho":2.81,"Er":2.83,"Tm":2.79,"Yb":2.80,"Lu":2.74,"Hf":2.63,"Ta":2.53,"W":2.57,"Re":2.49,"Os":2.48,"Ir":2.41,"Pt":2.29,"Au":2.32,"Hg":2.45,"Tl":2.47,"Pb":2.60,"Bi":2.54,"Ac":2.8,"Th":2.93,"Pa":2.88,"U":2.71,"Np":2.82,"Pu":2.81,"Am":2.83,"Cm":3.05,"Bk":3.4,"Cf":3.05,"Es":2.7} +} diff --git a/api_paper_2024/example_4/mercury_metal_voronoi.py b/api_paper_2024/example_4/mercury_metal_voronoi.py new file mode 100644 index 0000000..c9db337 --- /dev/null +++ b/api_paper_2024/example_4/mercury_metal_voronoi.py @@ -0,0 +1,26 @@ +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2023-07-05 Created by Chris Kingsbury, the Cambridge Crystallographic Data Centre +# ORCID 0000-0002-4694-5566 +# +# Mercury interface to the metal Voronoi polyhedra which encapsulate atoms +# with weighting schemes available +# + +import voronoi + +new_settings = voronoi.DEFAULT_SETTINGS.copy() +new_settings.update({ + "radius": 20.0, # Angstroms; radius for the substructure contacts + "opacity": 0.95, + "metal_only": True, + "weighting": None, +}) + +if __name__ == "__main__": + voronoi.run_crystal_voronoi(settings=new_settings) diff --git a/api_paper_2024/example_4/mercury_molecular_voronoi.py b/api_paper_2024/example_4/mercury_molecular_voronoi.py new file mode 100644 index 0000000..754ce0b --- /dev/null +++ b/api_paper_2024/example_4/mercury_molecular_voronoi.py @@ -0,0 +1,26 @@ +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2023-07-05 Created by Chris Kingsbury, the Cambridge Crystallographic Data Centre +# ORCID 0000-0002-4694-5566 +# +# Mercury interface to the metal Voronoi polyhedra which encapsulate atoms +# with weighting schemes available +# + +import voronoi + +new_settings = voronoi.DEFAULT_SETTINGS.copy() +new_settings.update({ + "radius": 10.0, # Angstroms; radius for the substructure contacts + "opacity": 1.0, + "metal_only": False, + "weighting": voronoi.WEIGHTING['vdw'], +}) + +if __name__ == "__main__": + voronoi.run_crystal_voronoi(new_settings) diff --git a/api_paper_2024/example_4/voronoi.py b/api_paper_2024/example_4/voronoi.py new file mode 100644 index 0000000..bf28035 --- /dev/null +++ b/api_paper_2024/example_4/voronoi.py @@ -0,0 +1,547 @@ +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2023-07-05 Created by Chris Kingsbury, the Cambridge Crystallographic Data Centre +# ORCID 0000-0002-4694-5566 +# +# ccdc interface to Voronoi polyhedra which encapsulate the atomic / metal domains +# +# + +import argparse +import json +import sys +from os import getcwd +from pathlib import Path + +import numpy as np +import pandas as pd +from numpy.linalg import norm +from scipy.spatial import ConvexHull, Voronoi + +try: + import plotly.graph_objects as go + import pyvoro +except ImportError: + print("pyvoro and plotly import error - use 'pip install plotly pyvoro' in miniconda (powershell)") + +import ccdc.io +from ccdc.utilities import ApplicationInterface + +WEIGHTING = json.load(open(Path(__file__).parent / "atom_weighting.json", "r")) + + +def weighting_from_name(weight_name): + return WEIGHTING.get(weight_name, WEIGHTING["equal"]) + + +DEFAULT_SETTINGS = { + "radius": 20.0, + # Angstroms; radius for the substructure contacts + "plot_fraction": 0.95, + # The amount by which each individual cell is contracted + "output": "html", + # Whether the output will be the plotly html or a pkl for future compatibility + "background": False, + # whether to draw the grid backing grid + "opacity": 0.8, + # opacity of the voronoi cells in the plot + "metal_only": True, + # Whether to run the molecular or metal-only representation + "weighting": None, + # how to bias the generation of the voronoi representation - by "vdw", "equal", "empirical", "calculated", "Bondi", "Batsanov", "Alvarez" + # https://doi.org/10.1063%2F1.1725697 + # https://doi.org/10.1063/1.1712084 + # https://doi.org/10.1021%2Fjp8111556 + # https://pubs.rsc.org/en/content/articlehtml/2013/dt/c3dt50599e +} + +PLOTLY_HEADER = """ + + """ + +ATOMS_COLOR_DICT = { + "C": "black", + "H": "floralwhite", + "N": "cornflowerblue", + "S": "yellow", + "O": "red", + "Cs": "grey", + "Li": "violet", + "Cl": "green", + "F": "lime", + "Fe": "firebrick", + "Mn": "magenta", + "P": "orange", + "Br": "maroon", + "I": "darkviolet", + "Na": "purple", + "K": "violet", + "B": "pink", + "Cu": "lightblue", + "Eu": "lightgreen", +} + + +def generate_superlist(pairs, chain): + for i, pair in enumerate(pairs): + for j, at in enumerate(chain): + if at == pair[0]: + chain.insert(j, pair[0]) + chain.insert(j + 1, pair[1]) + pairs.pop(i) + return (pairs, chain) + return (pairs, chain) + + +# the formula for determining the area of a triangle of three points in 3 dimensions +def area_tri(a, b, c): + return np.linalg.norm(np.cross((b - a), (c - a))) / 2 + + +# the area of a polygon using the above formula +def area_poly(arr): + return sum([area_tri(arr[0], arr[i + 1], arr[i + 2]) for i in range(len(arr) - 2)]) + + +class CrystalVoronoi: + # initialises the class - this takes the general crystal object and uses atom positions (all or a subset) to determine a + # Voronoi object. This has some uses in analysis of materials, in understanding how molecules interact, as well in the visualisation + # of interacting molecular moieties. + def __init__( + self, + ccdc_crystal, + metal_only=False, + weighting=None, + radius=15, + ): + self.metal_only = metal_only + self.crystal = ccdc_crystal + if self.crystal.molecule.all_atoms_have_sites is False: + raise ValueError("Some atoms do not have sites, please edit structure and re-calculate.") + self.radius = radius + self._shell = None + + if not weighting: + self.weighting = weighting_from_name("equal") + elif isinstance(weighting, str): + self.weighting = weighting_from_name(weighting) + else: + self.weighting = weighting + + @property + def metal_atoms(self): + if self.shell: + return [x for x in self.shell if x.is_metal] + return None + + @property + def shell(self): + if self._shell: + return self._shell + self._shell = [ + x for x in + self.crystal.molecular_shell(distance_range=(0.0, float(self.radius))).atoms + self.molec.atoms] + return self._shell + + @shell.setter + def shell(self, value): + self._shell = value + + # This calculates the voronoi division of the space using pyvoro + def calculate_voronoi(self): + # The entire molecule for the atom plotting + self.molec = self.crystal.molecule + # all of the atoms that will be involved as the external faces of the + # Voronoi polyhedra; ensures that these are of finite size + if self.metal_only: + self.shell = self.metal_atoms + # prevents duplication of atoms (with multiple overlapping shells) + self.calculate_unique_atoms() + all_labels = [x.label for x in self.shell] + self.uq_labels = [all_labels[y] for y in self.uq_indices] + self.uq_atoms = [self.shell[y] for y in self.uq_indices] + + # Voronoi object - want to replace with something that will do + # weighted voronoi by atom pair + + all_weights = [self.weighting.get(x.atomic_symbol, 100) for x in self.shell] + self.uq_weights = [all_weights[y] for y in self.uq_indices] + + lims = [[min(x) - 1, max(x) + 1] for x in self.uq_coords.T] + pyv = pyvoro.compute_voronoi(self.uq_coords, lims, 12, radii=self.uq_weights) + self.pyv = pyv + + self.contacts = [] + for comp_index, comp in enumerate(self.molec.components): + plot_coords = np.atleast_2d( + np.array([np.array(x.coordinates) for x in comp.atoms if (x.coordinates is not None)])) + + vor_coords = plot_coords + if self.metal_only: + vor_coords = np.atleast_2d(plot_coords[[x.is_metal for x in comp.atoms]]) + + if vor_coords.shape == (0, 3): + print(f"component {str(comp_index)} contains no polyhedra") + continue + comp_indices = np.array( + [i for i, x in enumerate(self.uq_coords) + if min(np.linalg.norm(x - vor_coords, axis=1)) < 0.1]) + + for at_ix in comp_indices: + at1 = self.uq_atoms[at_ix] + verts = np.vstack(pyv[at_ix]["vertices"]) + for face in pyv[at_ix]["faces"]: + at2 = self.uq_atoms[face["adjacent_cell"]] + distance = np.linalg.norm(np.array(at1.coordinates) - np.array(at2.coordinates)) + face_size = area_poly(verts[face["vertices"]]) + if face["adjacent_cell"] > 0: + self.contacts.append([at1.atomic_symbol, at2.atomic_symbol, distance, face_size]) + + def calculate_unique_atoms(self): + self.uq_coords, self.uq_indices = np.unique( + np.atleast_2d(np.array([np.array(x.coordinates) for x in self.shell])), + axis=0, + return_index=True, + ) + + # as above, using scipy.spatial - this has the limitation of only allowing equal weighting + def calculate_voronoi_scipy(self): + # The entire molecule for the atom plotting + self.molec = self.crystal.molecule + # all of the atoms that will be involved as the external faces of the + # Voronoi polyhedra; ensures that these are of finite size + + if self.metal_only: + self.shell = self.metal_atoms + # prevents duplication of atoms (with multiple overlapping shells) + self.uq_coords, self.uq_indices = np.unique( + np.atleast_2d(np.array([np.array(x.coordinates) for x in self.shell])), + axis=0, + return_index=True, + ) + self.tv = Voronoi(self.uq_coords) + self.calculate_unique_atoms() + all_labels = [x.label for x in self.shell] + self.uq_labels = [all_labels[y] for y in self.uq_indices] + self.uq_atoms = [self.shell[y] for y in self.uq_indices] + + # generates a plot from calculated voronoi divisions + def generate_plot( + self, plot_fraction=0.95, opacity=1, background=True, voronoi_type="pyvoro" + ): + if self.metal_only: + cmin, cmax = 2, 12 + else: + cmin, cmax = 0.5, 3 + + self.figs, self.polys = [], [] + self.testing = [] + + for comp_index, comp in enumerate(self.molec.components): + plot_coords = np.atleast_2d( + np.array([np.array(x.coordinates) + for x in comp.atoms + if (x.coordinates is not None)])) + if self.metal_only: + vor_coords = np.atleast_2d(plot_coords[[x.is_metal for x in comp.atoms]]) + else: + vor_coords = plot_coords + + self.testing.append("met " + str(vor_coords)) + + if vor_coords.shape == (0, 3): + print(f"component {str(comp_index)} contains no polyhedra") + continue + comp_indices = np.array( + [i + for i, x in enumerate(self.uq_coords) + if min(norm(x - vor_coords, axis=1)) < 0.1]) + + self.testing.append("ind " + str(comp_indices)) + all_poly = [] + points, simplices, equations, atixes = [], [], [], [] + off = 0 + + fig = go.Figure() + labels = [y.label for y in comp.atoms] + pairs = [[labels.index(x.label) for x in z.atoms] for z in comp.bonds] + superlist = [0] + + for _ in range(len(pairs)): + pairs, superlist = generate_superlist(pairs, superlist) + pairs, superlist = generate_superlist( + [x[::-1] for x in pairs], superlist + ) + + xs, ys, zs = plot_coords[superlist].T + asys = np.array([x.atomic_symbol for x in comp.atoms])[superlist] + ats_labels = [labels[x] for x in superlist] + ats_colours = [ATOMS_COLOR_DICT.get(x, "gold") for x in asys] + + fig.add_trace( + go.Scatter3d( + x=xs, + y=ys, + z=zs, + hovertext=ats_labels, + mode="lines+markers", + line={"color": "black"}, + marker={"color": ats_colours}, + name="atoms", + ) + ) + + for at_ix in comp_indices: + if voronoi_type == "scipy": + poly = self.tv.vertices[ + self.tv.regions[self.tv.point_region[at_ix]]] + else: + poly = np.vstack(self.pyv[at_ix].get("vertices")) + + conv = ConvexHull(poly) + points.append(conv.points) + simplices.append(conv.simplices + off) + equations.append(conv.equations) + [atixes.append(at_ix) for _ in range(len(conv.equations))] + off += len(conv.points) + all_poly.append(poly) + + x2, y2, z2 = ( + plot_fraction * conv.points + + (1 - plot_fraction) * self.uq_coords[at_ix] + ).T + i2, j2, k2 = conv.simplices.T + colours = abs( + np.dot(conv.equations[:, :3], self.uq_coords[at_ix]) + + conv.equations[:, 3]) + + if voronoi_type == "scipy": + colours = (colours * 2) + else: + colours = (colours - self.uq_weights[at_ix]) + + hover_info = self.uq_labels[at_ix] + trace_name = f"{self.uq_labels[at_ix]}" + if self.metal_only: + cmin, cmax = (0.0, 12.0) + else: + cmin, cmax = (-0.5, 1.0) + + fig.add_trace( + go.Mesh3d( + x=x2, + y=y2, + z=z2, + i=i2, + j=j2, + k=k2, + intensity=colours, + intensitymode="cell", + colorscale="Spectral", + cmin=cmin, + cmax=cmax, + showlegend=True, + showscale=True, + opacity=opacity, + flatshading=True, + hovertext=hover_info, + text=np.round(colours, 2), + hoverinfo="text+name", + name=trace_name, + ) + ) + + fig.update_layout( + title=self.crystal.identifier, + height=1000, + legend=dict(yanchor="top", y=0.99, xanchor="left", x=0.01), + ) + fig.layout.scene.camera.projection.type = "orthographic" + if background: + fig.update_scenes( + xaxis_visible=False, yaxis_visible=False, zaxis_visible=False + ) + + self.figs.append(fig) + self.polys.append(all_poly) + return self.figs, self.polys + + +def run_crystal_voronoi(settings=DEFAULT_SETTINGS): + interface = ApplicationInterface(parse_commandline=False) + interface.parse_commandline() + entry = interface.current_entry + crystal = entry.crystal + reps = {"header": PLOTLY_HEADER} + + cv = CrystalVoronoi( + crystal, + metal_only=settings["metal_only"], + weighting=settings["weighting"], + radius=float(settings["radius"]), + ) + cv.calculate_voronoi() + cv.generate_plot( + plot_fraction=settings["plot_fraction"], + background=settings["background"], + opacity=settings["opacity"], + ) + + reps.update( + {str(i): x.to_html(include_plotlyjs="none") for i, x in enumerate(cv.figs)} + ) + + reps[ + "caption" + ] = f""" Voronoi with settings: {str(settings)}
+ Dr. Chris Kingsbury (ckingsbury@ccdc.cam.ac.uk) (2023)""" + + with interface.html_report( + title=f"Ligand Report for {interface.identifier}" + ) as report: + report.write("
".join(reps.values())) + return report + + +def run_voronoi_cl(): + parser = argparse.ArgumentParser() + parser.add_argument( + "idents", + type=str, + nargs="+", + help="the files/refcodes that will be analysed (or .gcd)", + ) + parser.add_argument( + "-m", "--maxhits", type=int, default=10000, help="number of hits" + ) + + parser.add_argument( + "-o", + "--output", + type=str, + default=f"{getcwd()}/voronoi.pkl", + help="output location / filetype (.pkl only)", + ) + + parser.add_argument("-v", "--verbose", action="store_true", help="print as you go") + + parser.add_argument( + "-w", + "--weighting", + type=str, + default="equal", + help="weighting scheme (vdw, equal, empirical, calculated)", + ) + + parser.add_argument( + "-c", + "--columns", + type=str, + default="short", + help="output columns (short, all)", + ) + parser.add_argument( + "-r", + "--radius", + type=float, + default=10.0, + help="maximum radius for interactions", + ) + parser.add_argument( + "-mo", + "--metal_only", + action="store_true", + help="metal-type interactions (for magnets etc.)", + ) + + args = parser.parse_args() + + if "." not in "".join(args.idents): + csd_reader = ccdc.io.CrystalReader("CSD") + + if args.idents[0] == "cwd": + directory = Path(getcwd()) + args.idents = [ + str(directory / filenm) + for filenm in list(directory.iterdir()) + if filenm.suffix in [".cif", ".mol2"] + ] + + new_weighting = weighting_from_name(args.weighting) + + if args.verbose: + print( + f"weighting: {args.weighting if (args.weighting in list(WEIGHTING.keys())) else 'equal'}" + ) + + if args.idents[0].endswith(".gcd"): + csd_reader = ccdc.io.CrystalReader("CSD") + refcodes = open(args.idents[0], "r").readlines() + args.idents = [ + x.rstrip("\n") for x in refcodes if len(x.rstrip("\n")) in [6, 8] + ] + + polyhedra = [] + contacts = [] + cvs = [] + + for index, ident in enumerate(args.idents): + if args.verbose: + print(f"{ident} ({index + 1} / {len(args.idents)})") + if "." in ident: + source = ccdc.io.CrystalReader(ident) + else: + source = csd_reader.crystal(ident.upper()) + try: + [ + x.assign_bond_types(which="unknown") + for x in source.molecule.components + ] + except RuntimeError: + print("error with bond type assigner") + + try: + cv = CrystalVoronoi( + source, + radius=args.radius, + weighting=new_weighting, + metal_only=args.metal_only, + ) + cv.calculate_voronoi() + polyhedra.append(cv.pyv) + contacts.append(cv.contacts) + cvs.append(cv) + except (ValueError, IndexError): + if args.verbose: + print(f"skipping {ident} (likely atoms without coordinates)") + + df = pd.DataFrame( + np.vstack(contacts), columns=["atom1", "atom2", "distance", "area"] + ) + df[["distance", "area"]] = df[["distance", "area"]].astype(float) + df["pair"] = [ + f"{x}-{y}" if x > y else f"{y}-{x}" for x, y in df[["atom1", "atom2"]].values + ] + + if args.output.endswith(".pkl"): + df.to_pickle(args.output) + + # elif args.output.endswith(".html"): + # [cv.generate_plot() for cv in cvs] + + +if __name__ == "__main__": + # For running script from within Mercury + if len(sys.argv) > 3 and sys.argv[3].endswith(".m2a"): + import warnings + + warnings.filterwarnings("ignore", category=DeprecationWarning) + run_crystal_voronoi(DEFAULT_SETTINGS) + else: + run_voronoi_cl() diff --git a/api_paper_2024/example_5/ReadMe.md b/api_paper_2024/example_5/ReadMe.md new file mode 100644 index 0000000..6e2f3b1 --- /dev/null +++ b/api_paper_2024/example_5/ReadMe.md @@ -0,0 +1,19 @@ +# Particle Shape Classification + +A versatile script that demonstrates the ability to access object data from the CSD Python API. +The structure loading and morphology calculations can be replaced with customised functions. +The main shape classification is carried out in `shape_classification.py` whilst the visualisation is handled +in `visualiser.py` + +## Dependencies +- plotly +```conda install -c conda-forge plotly``` + +## To run + +```bash +python particle_shape.py IBPRAC +``` + +## Author +Alex Moldovan (2024) \ No newline at end of file diff --git a/api_paper_2024/example_5/particle_shape.py b/api_paper_2024/example_5/particle_shape.py new file mode 100644 index 0000000..74576a4 --- /dev/null +++ b/api_paper_2024/example_5/particle_shape.py @@ -0,0 +1,97 @@ +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2021-11-29: created by Alex Moldovan, The Cambridge Crystallographic Data Centre +# 2024-04-15: modified by Alex Moldovan, The Cambridge Crystallographic Data Centre +# +import argparse +import warnings +from typing import TypeVar + +from ccdc.io import CrystalReader +from ccdc.morphology import BFDHMorphology + +MorphologyBase = TypeVar('MorphologyBase') +Crystal = TypeVar('Crystal') + +try: + from plotly import graph_objects as go + from plotly.subplots import make_subplots + from plotly import offline + +except ModuleNotFoundError: + warnings.warn("Plotly could not be found, please install plotly using `conda install plotly`") + +from visualiser import PlotlyParticle, PlotlyZingg + + +def calculate_morphology(structure: Crystal) -> MorphologyBase: + """Calculate the morphology of a crystal as an example we use the BFDH""" + morphology = BFDHMorphology(structure) + return morphology + + +def load_crystal(name: str) -> Crystal: + """Load crystal. In this case we will use a refcode. But you can substitute any cif/mol2 method in here.""" + return CrystalReader('CSD').crystal(name) + + +def combine_graphs(zingg: PlotlyZingg, particle: PlotlyParticle) -> go.Figure: + """ Puts the two graphs together""" + combined_fig = make_subplots(rows=1, cols=2, + specs=[[{'type': 'scatter'}, {'type': 'scatter3d'}]], + column_widths=[0.6, 0.4]) + combined_fig.add_traces(zingg.fig.data, rows=1, cols=1) + for shape in zingg.fig.layout.shapes: + combined_fig.add_shape(shape, row=1, col=1) + for annotation in zingg.fig.layout.annotations: + combined_fig.add_annotation(annotation, row=1, col=1) + combined_fig.add_traces(particle.fig.data, rows=1, cols=2) + combined_fig.update_scenes(particle.fig.layout.scene) + combined_fig.update_layout(yaxis=dict(title='M / L', range=[0, 1]), + xaxis=dict(title='S / M', range=[0, 1]), + template='simple_white', + font_family="Courier New", + font_size=20, + title="Shape Classification", + scene_aspectmode="data", + legend=dict( + orientation="h", + yanchor="bottom", + xanchor="center", + x=0.5, + y=1 + )) + return combined_fig + + +def main(args: argparse.Namespace) -> None: + """ Runs the classification and pieces the plot together """ + ref = args.refcode + + crystal = load_crystal(name=ref) + morphology = calculate_morphology(structure=crystal) + + plotly_particle = PlotlyParticle(morphology=morphology) + zingg_plot = PlotlyZingg(zone_opacity=0.1) + zingg_plot.plot_shape(major_length=morphology.oriented_bounding_box.major_length, + medium_length=morphology.oriented_bounding_box.median_length, + minor_length=morphology.oriented_bounding_box.minor_length, name=ref) + + figure = combine_graphs(zingg=zingg_plot, particle=plotly_particle) + offline.plot(figure_or_data=figure, filename=f"{ref}_shape_classification.html") + + +def arg_parser() -> argparse.Namespace: + parser = argparse.ArgumentParser(description="Particle Shape Classifier") + parser.add_argument("refcode", help="Refcode referencing the CSD or in-house database") + return parser.parse_args() + + +if __name__ == "__main__": + args = arg_parser() + main(args) diff --git a/api_paper_2024/example_5/shape_classification.py b/api_paper_2024/example_5/shape_classification.py new file mode 100644 index 0000000..b4ff62f --- /dev/null +++ b/api_paper_2024/example_5/shape_classification.py @@ -0,0 +1,71 @@ +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2023-06-21: created by Pietro Sacchi, The Cambridge Crystallographic Data Centre +# 2024-04-15: modified by Alex Moldovan, The Cambridge Crystallographic Data Centre +# +from typing import TypeVar, TYPE_CHECKING + +MorphologyBase = TypeVar('MorphologyBase') + +if TYPE_CHECKING: + from ccdc.morphology import MorphologyBase + + +class ShapeClassification: + """ + Calculate parameters for shape classification as defined by Angelidakis et al. in + Powder Technology, 396 (2022), 689-695 + """ + + def __init__(self, major: float, medium: float, minor: float): + self.minor_length = minor + self.medium_length = medium + self.major_length = major + + @classmethod + def from_morphology(cls, morphology: MorphologyBase): + """Return object from morphology""" + return cls(major=morphology.oriented_bounding_box.major_length, + medium=morphology.oriented_bounding_box.median_length, + minor=morphology.oriented_bounding_box.minor_length) + + def shape_classification_data(self): + """ returns data as dictionary for database """ + return {"shape_classification": self.shape_description, + 'S/M': self.minor_length / self.medium_length, + 'M/L': self.medium_length / self.major_length} + + @property + def elongation(self) -> float: + return (self.major_length * self.minor_length) / ( + self.major_length * self.minor_length + self.medium_length ** 2) - self.minor_length / ( + self.major_length + self.minor_length) + + @property + def flatness(self) -> float: + return self.medium_length ** 2 / ( + self.major_length * self.minor_length + self.medium_length ** 2) - self.minor_length / ( + self.major_length + self.minor_length) + + @property + def compactness(self) -> float: + return 2 * self.minor_length / (self.major_length + self.minor_length) + + @property + def shape_description(self) -> str: + """Return the classification of the shape""" + if self.elongation >= 0.2: + if self.flatness >= 0.2: + return "Lath" + else: + return "Needle" + if self.elongation <= 0.2: + if self.flatness <= 0.2: + return "Block" + else: + return "Plate" diff --git a/api_paper_2024/example_5/visualiser.py b/api_paper_2024/example_5/visualiser.py new file mode 100644 index 0000000..1397f43 --- /dev/null +++ b/api_paper_2024/example_5/visualiser.py @@ -0,0 +1,207 @@ +# +# This script can be used for any purpose without limitation subject to the +# conditions at http://www.ccdc.cam.ac.uk/Community/Pages/Licences/v2.aspx +# +# This permission notice and the following statement of attribution must be +# included in all copies or substantial portions of this script. +# +# 2021-11-29: created by Alex Moldovan, The Cambridge Crystallographic Data Centre +# 2024-04-01: modified by Alex Moldovan & Pietro Sacchi, The Cambridge Crystallographic Data Centre +# +import warnings +from typing import List, Tuple, TypeVar + +import numpy as np + +MorphologyBase = TypeVar('MorphologyBase') + +try: + from plotly import graph_objects as go + +except ModuleNotFoundError: + warnings.warn("Plotly could not be found, please install plotly using `conda install plotly`") + + +class PlotlyParticle: + def __init__(self, morphology: MorphologyBase, colour: str = "rgba(175, 193, 242, 0.8)"): + self.fig = self.generate_morphology_plot(morphology=morphology, colour=colour) + self.fig.update_scenes(camera_projection_type="orthographic") + self.fig.update_layout(scene_aspectmode='data') + + @staticmethod + def generate_morphology_plot(morphology: MorphologyBase, colour='teal'): # noqa:E194 #NOSONAR + """Plots a basic morphology for visualisation""" + fig = go.Figure() + + for facet in morphology.facets: + verts = np.array([[*f] for f in facet.coordinates]) + verts = np.concatenate([verts, [verts[0]]]) + surface_axis = 2 + hkl = facet.miller_indices.hkl + vector = np.array([*facet.plane.normal]) + if (hkl[0] != 0) and (hkl[1] != 0) and (hkl[2] == 0): + surface_axis = 1 + if np.allclose(np.cross(vector, np.array([1, 0, 0])), 0): + surface_axis = 0 + fig.add_scatter3d(x=verts[:, 0], y=verts[:, 1], z=verts[:, 2], + mode='lines', + surfaceaxis=surface_axis, + surfacecolor=colour, + opacity=0.5, + name=str([*facet.miller_indices.hkl]), + text=str([*facet.miller_indices.hkl]), + line=dict(width=5, color='black'), hoverinfo="name", showlegend=False) + + fig.add_scatter3d(x=[facet.centre_of_geometry[0]], + y=[facet.centre_of_geometry[1]], + z=[facet.centre_of_geometry[2]], + text=str(facet.miller_indices.hkl), textfont=dict(size=16), + mode="text", showlegend=False) + + fig.update_scenes(bgcolor='white', + yaxis=dict(visible=False), + xaxis=dict(visible=False), + zaxis=dict(visible=False)) + + return fig + + +class PlotlyZingg: + def __init__(self, zone_opacity: float = 0.1): + self.fig = None + self.zone_opacity = zone_opacity + self.construct_base_plot() + + @staticmethod + def elongation_line() -> Tuple[List[float], List[float]]: + """ + Following the definition of elongation give in eq. 5 of + https://www.sciencedirect.com/science/article/pii/S0032591021009785. + + This function calculates the x and y values needed to draw a line which corresponds to an elongation value of + 0.2 (compare with Figure 5 of said paper). In this case x = c/b and y = b/a + + a, b, c are the major, median and minor sides of the bounding box. + + To solve, we set b=1 and solve for a. + """ + + # set b = 1, then solve for a using a solver + # ac/(ac+1)-c/(a+c) = 0.2 + + def solve_func(c): + # these are the solutions of the equation to get a as a function of c + # we have the negative roots + sol1 = (c ** 2 + 1 - np.sqrt(c ** 4 + 98 * c ** 2 + 1)) / (8 * c) + # and the positive roots + sol2 = (c ** 2 + 1 + np.sqrt(c ** 4 + 98 * c ** 2 + 1)) / (8 * c) + return sol1, sol2 + + # get the "elongation" line + # since we have set b=1, x = c/b = c + x_values = np.linspace(0.0001, 1, 100) + # Since a is one of the box dimensions, negative values don't have meaning, and we can ignore them + # we keep positive solutions only + y_values = 1 / solve_func(x_values)[1] + + # x_values are the c/b ratios + # y_values are the b/a ratios + return x_values, y_values + + @staticmethod + def flatness_line() -> Tuple[List[float], List[float]]: + """ + Following the definition of flatness give in eq. 5 of + https://www.sciencedirect.com/science/article/pii/S0032591021009785. + + This function calculates the x and y values needed to draw a line which corresponds to a flatness value of + 0.2 (compare with Figure 5 of said paper). In this case x = c/b and y = b/a + + a, b, c are the major, median and minor sides of the bounding box. + + To solve, we set a=1 and solve for c. + """ + + # set a = 1, then solve flatness = 0.2 using a solver + # b^2/(c+b^2) - c/(c+1) = 0.2 + + def solve_func_b(b): + # these are the solutions of the equation to get c as a function of b + # we get two roots + # Since c is one of the box dimensions, negative values don't have meaning, and we can ignore them + # we have the positive roots + sol1 = (- b ** 2 - 1 + np.sqrt(b ** 4 + 98 * b ** 2 + 1)) / 12 + # and we have the negative roots + sol2 = - (b ** 2 + 1 + np.sqrt(b ** 4 + 98 * b ** 2 + 1)) / 12 + return sol1, sol2 + + # get the "flatness" line + # since we have set a = 1, y = b/a = b + y_values = np.linspace(0.0001, 1, 1000) + # Since c is one of the box dimensions, negative values don't have meaning, and we can ignore them + # we keep positive solutions only + x_values = solve_func_b(y_values)[0] / y_values + + # x_values are the c/b ratios + # y_values are the b/a ratios + return x_values, y_values + + def construct_base_plot(self): + el_line = self.elongation_line() + # line where flatness = 0.2 + fl_line = self.flatness_line() + self.fig = go.Figure() + + self.fig.add_annotation(x=0.3, y=0.8, text="Plate", showarrow=False) + self.fig.add_annotation(x=0.8, y=0.3, text="Needle", showarrow=False) + self.fig.add_annotation(x=0.8, y=0.8, text="Block", showarrow=False) + self.fig.add_annotation(x=0.3, y=0.3, text="Lath", showarrow=False) + + el_line_trace = go.Scatter(x=el_line[0], + y=el_line[1], + mode="lines", + fill='tonexty', hoverinfo='skip', + fillcolor=f'rgba(240,225,168,{self.zone_opacity})', + showlegend=False) + + blank_line = go.Scatter(x=[0, 1], + y=[1, 1], + mode='lines', + fill='tonexty', + fillcolor=f'rgba(240,145,234,{self.zone_opacity})', + showlegend=False, hoverinfo='skip', + line=dict(color='rgba(0,0,0,0)')) + + fl_line_trace = go.Scatter(x=fl_line[0], + y=fl_line[1], + mode="lines", hoverinfo='skip', + showlegend=False) + + blank_line2 = go.Scatter(x=[1, 1], + y=[0, 1], + mode='lines', + fill='tonextx', hoverinfo='skip', + fillcolor=f'rgba(120,240,226,{self.zone_opacity})', + line=dict(color='rgba(0,0,0,0)'), + showlegend=False) + + self.fig.add_vline(x=0.666, line_width=1, line_dash="dash", line_color="rgba(0,0,0,0.5)") + self.fig.add_hline(y=0.666, line_width=1, line_dash="dash", line_color="rgba(0,0,0,0.5)") + self.fig.add_traces([el_line_trace, blank_line, fl_line_trace, blank_line2]) + + def plot_shape(self, minor_length: float, medium_length: float, major_length: float, + name: str = 'Structure') -> None: + marker = go.Scatter(x=[minor_length / medium_length], y=[medium_length / major_length], + mode='markers', name=name, marker=dict(color='rgba(125,0,0,0.5)', size=16, + line=dict(color='black', width=1.5)), + hovertemplate=f'S/M: {round(minor_length / medium_length, 2)}
' + f'M/L: {round(medium_length / major_length, 2)}
' + f'Volume:{round(medium_length * major_length * minor_length, 2)} A3') + self.fig.add_trace(marker) + + self.fig.update_layout(yaxis=dict(title='M / L', range=[0, 1]), + xaxis=dict(title='S / M', range=[0, 1]), + template='simple_white', + font_family="Courier New", + font_size=20, + scene_aspectmode="data")