A0A077Z8F5_TRITR Loading...

E2 ubiquitin-conjugating enzyme

AlphaFold DB , UniProt , Accession A0A077Z8F5, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 147 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M85.1Confident95.3Very high194 Ų19481.3 Ų81.396%0.95638%0.38SS*.  0-45.20-70.9-177.6-174.100111.7L3 K4 R5M1-L3 VanDerWaalsContact C-N 3.35Å; M1-L3 PolarHBondContact O-N 2.71Å; M1-K4 PolarHBondContact O-N 3.2Å; M1-K4 VanDerWaalsContact O-N 3.14Å; M1-R5 PolarHBondContact O-N 2.86Å; M1-R5 VanDerWaalsContact O-N 3.16Å
2A93.1Very high95.4Very high8 Ų880.2 Ų80.27%0.06638%0.379CS..Hα-helixtrans-44.5-53175.900000113.8K4 R5 I6 F31 Y60A2-K4 PolarHBondContact O-N 2.87Å; A2-R5 WeakPolarHBondContact O-CA 3.27Å; A2-R5 WeakPolarHBondContact O-CB 3.43Å; A2-R5 PolarHBondContact O-N 2.84Å; A2-I6 WeakPolarHBondContact O-CG1 3.23Å; A2-I6 PolarHBondContact O-N 3.47Å; A2-F31 HydrophobicContact CB-CE1 3.89Å; A2-F31 HydrophobicContact CB-CZ 4.07Å; A2-Y60 WeakPolarHBondContact CA-O 3.45Å; A2-Y60 WeakPolarHBondContact CB-O 3.39Å
3L95.2Very high95.4Very high74 Ų7474.5 Ų74.539%0.38735%0.352SS..Hα-helixtrans-55.8-46.6-179.9-175.962.2000113.6M1 R5 I6 Q7 L30 F31M1-L3 VanDerWaalsContact C-N 3.35Å; M1-L3 PolarHBondContact O-N 2.71Å; L3-R5 VanDerWaalsContact C-N 3.27Å; L3-R5 PolarHBondContact O-N 3.33Å; L3-I6 PolarHBondContact O-N 3.05Å; L3-Q7 HydrophobicContact CD1-CG 4.3Å; L3-Q7 HydrophobicContact CG-CG 4.49Å; L3-Q7 WeakPolarHBondContact O-CB 3.38Å; L3-Q7 VanDerWaalsContact O-CG 3.31Å; L3-Q7 WeakPolarHBondContact O-CG 3.32Å; L3-Q7 PolarHBondContact O-N 2.85Å; L3-L30 HydrophobicContact CD1-CB 3.98Å; L3-L30 HydrophobicContact CD1-CD1 3.54Å; L3-L30 HydrophobicContact CD1-CG 4.41Å; L3-F31 HydrophobicContact CB-CZ 4.45Å; L3-F31 HydrophobicContact CD1-CE2 4.18Å
4K96.2Very high95.2Very high170 Ų17073.9 Ų73.974%0.73938%0.375SS*.Hα-helixtrans-61.1-39177.2-69.3-172.9177.9-175.60111.4M1 A2 K8M1-K4 PolarHBondContact O-N 3.2Å; M1-K4 VanDerWaalsContact O-N 3.14Å; A2-K4 PolarHBondContact O-N 2.87Å; K4-K8 WeakPolarHBondContact O-CB 3.47Å; K4-K8 PolarHBondContact O-N 3.03Å
5R96.8Very high95.2Very high57 Ų5783.7 Ų83.722%0.21541%0.406CS..Hα-helixtrans-66.7-46.5177.2173.361.8-172.7-91.5-17111.4M1 A2 L3 K8 E9 Y60 P61 P95 L97M1-R5 PolarHBondContact O-N 2.86Å; M1-R5 VanDerWaalsContact O-N 3.16Å; A2-R5 WeakPolarHBondContact O-CA 3.27Å; A2-R5 WeakPolarHBondContact O-CB 3.43Å; A2-R5 PolarHBondContact O-N 2.84Å; L3-R5 VanDerWaalsContact C-N 3.27Å; L3-R5 PolarHBondContact O-N 3.33Å; R5-K8 PolarHBondContact O-N 3.28Å; R5-E9 IonicContact CZ-OE1 3.17Å; R5-E9 IonicContact NE-OE1 2.7Å; R5-E9 PolarHBondContact NE-OE1 3.15Å; R5-E9 IonicContact NH2-OE1 2.79Å; R5-E9 PolarHBondContact NH2-OE1 3.14Å; R5-E9 PolarHBondContact O-N 3.16Å; R5-Y60 HydrophobicContact CG-CD1 3.99Å; R5-Y60 HydrophobicContact CG-CE1 3.68Å; R5-P61 HydrophobicContact CG-CB 4.4Å; R5-P61 HydrophobicContact CG-CG 4.19Å; R5-P95 PolarHBondContact NH1-O 3.44Å; R5-P95 PolarHBondContact NH2-O 2.88Å; R5-L97 PolarHBondContact NH2-O 3.37Å
6I97.5Very high95.1Very high0 Ų086.4 Ų86.40%042%0.423CS..Hα-helixtrans-61.3-46.6177.6-68.5168000110.8A2 L3 K8 E9 L10 L30 F31 W33 F56 Y60A2-I6 WeakPolarHBondContact O-CG1 3.23Å; A2-I6 PolarHBondContact O-N 3.47Å; L3-I6 PolarHBondContact O-N 3.05Å; I6-K8 VanDerWaalsContact C-N 3.32Å; I6-K8 PolarHBondContact O-N 2.85Å; I6-E9 PolarHBondContact O-N 3.27Å; I6-L10 WeakPolarHBondContact O-CB 3.37Å; I6-L10 PolarHBondContact O-N 2.88Å; I6-L30 HydrophobicContact CG2-CB 4.39Å; I6-L30 VanDerWaalsContact CG2-O 3.25Å; I6-L30 WeakPolarHBondContact CG2-O 3.21Å; I6-F31 HydrophobicContact CD1-CD1 3.72Å; I6-F31 HydrophobicContact CD1-CE1 3.65Å; I6-F31 HydrophobicContact CD1-CE2 4.46Å; I6-F31 HydrophobicContact CD1-CG 4.17Å; I6-F31 HydrophobicContact CD1-CZ 4.04Å; I6-W33 HydrophobicContact CG2-CZ2 3.55Å; I6-F56 HydrophobicContact CD1-CB 3.71Å; I6-F56 HydrophobicContact CD1-CD1 4.04Å; I6-F56 HydrophobicContact CD1-CD2 4.17Å; I6-F56 HydrophobicContact CD1-CG 3.71Å; I6-F56 HydrophobicContact CG1-CD1 3.89Å; I6-F56 HydrophobicContact CG1-CD2 4.5Å; I6-F56 HydrophobicContact CG1-CE1 4.17Å; I6-F56 HydrophobicContact CG1-CG 4.05Å; I6-F56 HydrophobicContact CG2-CE2 4.5Å; I6-Y60 HydrophobicContact CD1-CD1 4.41Å; I6-Y60 HydrophobicContact CG1-CD1 3.82Å; I6-Y60 HydrophobicContact CG1-CE1 4.17Å
7Q96.8Very high94.9Very high82 Ų8285.7 Ų85.738%0.38343%0.427SS..Hα-helixtrans-61.3-40.4177.2-75.2176-34.700112.3L3 L10 Q11 L30L3-Q7 HydrophobicContact CD1-CG 4.3Å; L3-Q7 HydrophobicContact CG-CG 4.49Å; L3-Q7 WeakPolarHBondContact O-CB 3.38Å; L3-Q7 VanDerWaalsContact O-CG 3.31Å; L3-Q7 WeakPolarHBondContact O-CG 3.32Å; L3-Q7 PolarHBondContact O-N 2.85Å; Q7-L10 PolarHBondContact O-N 3.3Å; Q7-Q11 WeakPolarHBondContact O-CG 3.43Å; Q7-Q11 PolarHBondContact O-N 2.92Å; Q7-Q11 VanDerWaalsContact O-N 3.08Å; Q7-L30 HydrophobicContact CG-CD1 4.04Å
8K96.8Very high94.7Very high114 Ų11481.6 Ų81.650%0.49641%0.407SS..Hα-helixtrans-62-47.4174.2174.5168.9170.642.60111.4K4 R5 I6 L10 Q11 D12K4-K8 WeakPolarHBondContact O-CB 3.47Å; K4-K8 PolarHBondContact O-N 3.03Å; R5-K8 PolarHBondContact O-N 3.28Å; I6-K8 VanDerWaalsContact C-N 3.32Å; I6-K8 PolarHBondContact O-N 2.85Å; K8-L10 VanDerWaalsContact C-N 3.29Å; K8-L10 PolarHBondContact O-N 3.16Å; K8-Q11 PolarHBondContact O-N 3.19Å; K8-D12 WeakPolarHBondContact CG-OD2 3.48Å; K8-D12 IonicContact NZ-OD1 3.5Å; K8-D12 IonicContact NZ-OD2 2.85Å; K8-D12 PolarHBondContact NZ-OD2 2.94Å; K8-D12 WeakPolarHBondContact O-CB 3.28Å; K8-D12 PolarHBondContact O-N 2.89Å
9E97.3Very high94.5Very high5 Ų581.1 Ų81.12%0.02342%0.417CS..Hα-helixtrans-63.8-34.5177.4-72.1-168.9-128.900112.8R5 I6 D12 I13 W33 Y60 T98 I99R5-E9 IonicContact CZ-OE1 3.17Å; R5-E9 IonicContact NE-OE1 2.7Å; R5-E9 PolarHBondContact NE-OE1 3.15Å; R5-E9 IonicContact NH2-OE1 2.79Å; R5-E9 PolarHBondContact NH2-OE1 3.14Å; R5-E9 PolarHBondContact O-N 3.16Å; I6-E9 PolarHBondContact O-N 3.27Å; E9-D12 PolarHBondContact O-N 3.43Å; E9-I13 WeakPolarHBondContact O-CB 3.37Å; E9-I13 WeakPolarHBondContact O-CG1 3.32Å; E9-I13 PolarHBondContact O-N 3.15Å; E9-W33 HydrophobicContact CB-CH2 4.22Å; E9-Y60 WeakPolarHBondContact OE1-CE1 3.45Å; E9-Y60 PolarHBondContact OE1-OH 2.88Å; E9-Y60 PolarHBondContact OE2-OH 3.49Å; E9-T98 HydrophobicContact CG-CG2 4.46Å; E9-T98 WeakPolarHBondContact OE2-CA 3.46Å; E9-T98 VanDerWaalsContact OE2-CB 3.24Å; E9-T98 WeakPolarHBondContact OE2-CB 3.47Å; E9-I99 PolarHBondContact OE2-N 3.44Å
10L96.9Very high94.5Very high47 Ų4781 Ų8125%0.24642%0.417CS..Hα-helixtrans-63.3-44.1175.3-176.658.2000111.5I6 Q7 K8 G14 P25 L30 W33I6-L10 WeakPolarHBondContact O-CB 3.37Å; I6-L10 PolarHBondContact O-N 2.88Å; Q7-L10 PolarHBondContact O-N 3.3Å; K8-L10 VanDerWaalsContact C-N 3.29Å; K8-L10 PolarHBondContact O-N 3.16Å; L10-G14 PolarHBondContact O-N 2.94Å; L10-P25 HydrophobicContact CD2-CG 4.11Å; L10-L30 HydrophobicContact CD2-CD2 4.07Å; L10-W33 HydrophobicContact CB-CH2 3.83Å; L10-W33 HydrophobicContact CB-CZ2 3.72Å; L10-W33 HydrophobicContact CD1-CH2 4.18Å; L10-W33 HydrophobicContact CD1-CZ2 4.09Å; L10-W33 HydrophobicContact CG-CZ2 4.36Å
11Q96.8Very high94.5Very high143 Ų14377.5 Ų77.567%0.66840%0.4SS*.Hα-helixtrans-64.4-43.6174.8-70.5174.3-1.500111.5Q7 K8 G14 R15Q7-Q11 WeakPolarHBondContact O-CG 3.43Å; Q7-Q11 PolarHBondContact O-N 2.92Å; Q7-Q11 VanDerWaalsContact O-N 3.08Å; K8-Q11 PolarHBondContact O-N 3.19Å; Q11-G14 PolarHBondContact O-N 3.32Å; Q11-R15 WeakPolarHBondContact O-CB 3.19Å; Q11-R15 PolarHBondContact O-N 2.88Å
12D96.2Very high95.1Very high68 Ų6871.1 Ų71.136%0.36437%0.374SS..Hα-helixtrans-64.3-42.6-179.4-67.6-23.1000110.5K8 E9 R15 D16K8-D12 WeakPolarHBondContact CG-OD2 3.48Å; K8-D12 IonicContact NZ-OD1 3.5Å; K8-D12 IonicContact NZ-OD2 2.85Å; K8-D12 PolarHBondContact NZ-OD2 2.94Å; K8-D12 WeakPolarHBondContact O-CB 3.28Å; K8-D12 PolarHBondContact O-N 2.89Å; E9-D12 PolarHBondContact O-N 3.43Å; D12-R15 PolarHBondContact O-N 3.37Å; D12-D16 PolarHBondContact O-N 2.75Å
13I95.5Very high95.3Very high6 Ų671.5 Ų71.53%0.03138%0.378CS..Hα-helixtrans-66.2-41.5174.7-75.5162.4000112.4E9 R15 D16 P17 W33 I99 S100E9-I13 WeakPolarHBondContact O-CB 3.37Å; E9-I13 WeakPolarHBondContact O-CG1 3.32Å; E9-I13 PolarHBondContact O-N 3.15Å; I13-R15 PolarHBondContact O-N 3.39Å; I13-D16 CarbonylContact O-C 3.56Å; I13-P17 VanDerWaalsContact O-CA 3.25Å; I13-P17 WeakPolarHBondContact O-CA 3.46Å; I13-P17 VanDerWaalsContact O-N 3.12Å; I13-W33 HydrophobicContact CD1-CH2 4.27Å; I13-W33 HydrophobicContact CD1-CZ3 3.64Å; I13-I99 HydrophobicContact CD1-CB 3.95Å; I13-I99 HydrophobicContact CD1-CG2 3.93Å; I13-S100 WeakPolarHBondContact CG1-OG 3.44Å
14G93.2Very high95.3Very high66 Ų6669 Ų6968%0.6837%0.369SS*.Hα-helixtrans-66-29.7177.800000112.8L10 Q11L10-G14 PolarHBondContact O-N 2.94Å; Q11-G14 PolarHBondContact O-N 3.32Å
15R94.4Very high95.4Very high221 Ų22163.1 Ų63.183%0.83435%0.348SS*.Hα-helixtrans-82.1-42.3177.8-178.1-180177.4-179.9-0.3112.8Q11 D12 I13Q11-R15 WeakPolarHBondContact O-CB 3.19Å; Q11-R15 PolarHBondContact O-N 2.88Å; D12-R15 PolarHBondContact O-N 3.37Å; I13-R15 PolarHBondContact O-N 3.39Å
16D93.3Very high95.3Very high127 Ų12763.3 Ų63.368%0.67936%0.356SS*.SBendtrans-137.679.2-175.8-171.128.5000109.6D12 I13D12-D16 PolarHBondContact O-N 2.75Å; I13-D16 CarbonylContact O-C 3.56Å
17P91.7Very high95.2Very high75 Ų7566.2 Ų66.249%0.48739%0.386SS..PPolyproline II helixtrans-67.8137.9-177.426.2-33.1000110.5I13I13-P17 VanDerWaalsContact O-CA 3.25Å; I13-P17 WeakPolarHBondContact O-CA 3.46Å; I13-P17 VanDerWaalsContact O-N 3.12Å
18P91.9Very high94.9Very high12 Ų1270.6 Ų70.68%0.07841%0.412CS..PPolyproline II helixtrans-59.4143.3175.314.9-18.3000110.5L20 C21 L103 L104P18-L20 PolarHBondContact O-N 2.88Å; P18-C21 HydrophobicContact CB-CB 3.87Å; P18-C21 HydrophobicContact CG-CB 3.59Å; P18-C21 WeakPolarHBondContact O-CA 3.46Å; P18-C21 WeakPolarHBondContact O-CB 3.33Å; P18-C21 PolarHBondContact O-N 2.62Å; P18-L103 HydrophobicContact CG-CD1 4.39Å; P18-L104 HydrophobicContact CB-CD1 4.21Å; P18-L104 HydrophobicContact CB-CD2 3.82Å; P18-L104 HydrophobicContact CB-CG 3.77Å
19A91.4Very high94.8Very high72 Ų7269.2 Ų69.260%0.59541%0.41SS*.THydrogen-bonded Turntrans-52.3134.5-18000000111C21A19-C21 PolarHBondContact O-N 2.69Å; A19-C21 VanDerWaalsContact O-N 3.09Å; A19-C21 PolarHBondContact O-SG 2.79Å
20L93.3Very high94.8Very high78 Ų7871 Ų7141%0.40842%0.419SS..THydrogen-bonded Turntrans61.510.6-178.8-56.9172.5000114.7P18 M38 P40P18-L20 PolarHBondContact O-N 2.88Å; L20-M38 HydrophobicContact CB-CB 4.04Å; L20-M38 HydrophobicContact CD2-CB 4.07Å; L20-M38 PolarHBondContact O-N 3.38Å; L20-P40 HydrophobicContact CD1-CB 4.33Å
21C96.2Very high94.8Very high9 Ų971.5 Ų71.56%0.06142%0.42CS..EExtended strand (participates in β ladder)trans-131.8146.5-171.5-62.30000111.9P18 A19 T36 L103 C107P18-C21 HydrophobicContact CB-CB 3.87Å; P18-C21 HydrophobicContact CG-CB 3.59Å; P18-C21 WeakPolarHBondContact O-CA 3.46Å; P18-C21 WeakPolarHBondContact O-CB 3.33Å; P18-C21 PolarHBondContact O-N 2.62Å; A19-C21 PolarHBondContact O-N 2.69Å; A19-C21 VanDerWaalsContact O-N 3.09Å; A19-C21 PolarHBondContact O-SG 2.79Å; C21-T36 CarbonylContact C-O 3.5Å; C21-T36 VanDerWaalsContact CA-O 3.28Å; C21-T36 WeakPolarHBondContact CA-O 3.4Å; C21-L103 HydrophobicContact CB-CB 4.15Å; C21-L103 HydrophobicContact CB-CD1 4.25Å; C21-C107 PolarHBondContact SG-SG 2.85Å
22S96Very high94.9Very high59 Ų5967 Ų6741%0.41340%0.398SS..EExtended strand (participates in β ladder)trans-141.8156.5166.7640000110.1A35 T36S22-A35 CarbonylContact O-C 3.59Å; S22-A35 WeakPolarHBondContact O-CA 3.38Å; S22-A35 WeakPolarHBondContact O-CB 3.32Å; S22-T36 PolarHBondContact N-O 3.38Å; S22-T36 PolarHBondContact O-N 2.7Å
23A97.5Very high95Very high17 Ų1763.7 Ų63.714%0.1438%0.381CS..EExtended strand (participates in β ladder)trans-154.6150.4173.700000111.6W33 Q34 A35 I99 L103A23-W33 HydrophobicContact CB-CE3 3.97Å; A23-W33 HydrophobicContact CB-CZ3 4.42Å; A23-Q34 CarbonylContact C-O 3.56Å; A23-Q34 VanDerWaalsContact CA-O 3.26Å; A23-Q34 WeakPolarHBondContact CA-O 3.31Å; A23-A35 HydrophobicContact CB-CB 3.78Å; A23-I99 HydrophobicContact CB-CG2 4.33Å; A23-L103 HydrophobicContact CB-CD1 3.97Å
24G96.5Very high95.1Very high20 Ų2068 Ų6821%0.20640%0.401CS..EExtended strand (participates in β ladder)trans-168166.9175.900000112.7W33 Q34G24-W33 CarbonylContact O-C 3.57Å; G24-W33 WeakPolarHBondContact O-CA 3.3Å; G24-W33 VanDerWaalsContact O-CB 3.22Å; G24-W33 WeakPolarHBondContact O-CB 3.35Å; G24-Q34 PolarHBondContact N-O 3.31Å; G24-Q34 PolarHBondContact O-N 3.08Å
25P97.3Very high95.4Very high47 Ų4764.9 Ų64.931%0.30537%0.369SS..EExtended strand (participates in β ladder)trans-65.3147.9-17928.4-35.6000112.5L10 L30 H32 W33L10-P25 HydrophobicContact CD2-CG 4.11Å; P25-L30 HydrophobicContact CB-CD2 4.06Å; P25-L30 HydrophobicContact CG-CD2 4.07Å; P25-H32 WeakPolarHBondContact CA-O 3.47Å; P25-W33 VanDerWaalsContact CA-CD1 3.44Å
26V95.4Very high95.5Very high61 Ų6155.5 Ų55.537%0.3734%0.336SS..EExtended strand (participates in β ladder)trans-92.8107.8172.8-178.90000108.4H32 Q34V26-H32 PolarHBondContact N-O 3.41Å; V26-Q34 HydrophobicContact CG2-CB 3.73Å
27G93.8Very high95.8Very high62 Ų6249.5 Ų49.564%0.63930%0.304SS*.THydrogen-bonded Turntrans64.3-136-174.700000111.5
28D92.3Very high96.1Very high173 Ų17349.8 Ų49.893%0.92530%0.3SS*.THydrogen-bonded Turntrans-91.6-8-175.9-61.4-39.9000113.8L30D28-L30 PolarHBondContact O-N 3.22Å
29D94.7Very high96.3Very high85 Ų8549.5 Ų49.546%0.45530%0.299SS..EExtended strand (participates in β ladder)trans-83.3102.1-179.5-174.69.3000111.6F31 H32D29-F31 PolarHBondContact O-N 3.48Å; D29-F31 WeakPolarHBondContact OD1-CB 3.41Å; D29-F31 PolarHBondContact OD1-N 2.98Å; D29-H32 HydrophobicContact CB-CB 4.39Å; D29-H32 PolarHBondContact O-N 2.88Å; D29-H32 VanDerWaalsContact O-N 3.16Å; D29-H32 VanDerWaalsContact O-O 3.06Å
30L95.8Very high96.5Very high42 Ų4246.3 Ų46.322%0.2227%0.273CS..EExtended strand (participates in β ladder)trans-65.7-16176.2-69.6172.6000113.6L3 I6 Q7 L10 P25 D28 W33L3-L30 HydrophobicContact CD1-CB 3.98Å; L3-L30 HydrophobicContact CD1-CD1 3.54Å; L3-L30 HydrophobicContact CD1-CG 4.41Å; I6-L30 HydrophobicContact CG2-CB 4.39Å; I6-L30 VanDerWaalsContact CG2-O 3.25Å; I6-L30 WeakPolarHBondContact CG2-O 3.21Å; Q7-L30 HydrophobicContact CG-CD1 4.04Å; L10-L30 HydrophobicContact CD2-CD2 4.07Å; P25-L30 HydrophobicContact CB-CD2 4.06Å; P25-L30 HydrophobicContact CG-CD2 4.07Å; D28-L30 PolarHBondContact O-N 3.22Å; L30-W33 PolarHBondContact O-NE1 3.07Å
31F97.7Very high96.6Very high59 Ų5946.4 Ų46.426%0.25928%0.278SS..EExtended strand (participates in β ladder)trans-89-1.7176.7-72.1-101.3000113.4A2 L3 I6 D29 H55 F56A2-F31 HydrophobicContact CB-CE1 3.89Å; A2-F31 HydrophobicContact CB-CZ 4.07Å; L3-F31 HydrophobicContact CB-CZ 4.45Å; L3-F31 HydrophobicContact CD1-CE2 4.18Å; I6-F31 HydrophobicContact CD1-CD1 3.72Å; I6-F31 HydrophobicContact CD1-CE1 3.65Å; I6-F31 HydrophobicContact CD1-CE2 4.46Å; I6-F31 HydrophobicContact CD1-CG 4.17Å; I6-F31 HydrophobicContact CD1-CZ 4.04Å; D29-F31 PolarHBondContact O-N 3.48Å; D29-F31 WeakPolarHBondContact OD1-CB 3.41Å; D29-F31 PolarHBondContact OD1-N 2.98Å; F31-H55 WeakPolarHBondContact O-CA 3.15Å; F31-F56 HydrophobicContact CB-CB 4.42Å; F31-F56 HydrophobicContact CD1-CB 3.81Å; F31-F56 HydrophobicContact CG-CB 4.49Å; F31-F56 WeakPolarHBondContact O-CD2 3.47Å; F31-F56 PolarHBondContact O-N 2.91Å
32H98.4Very high96.4Very high47 Ų4753.7 Ų53.722%0.21832%0.316CS..EExtended strand (participates in β ladder)trans-125.4113174.3-179.7-148.9000110.7P25 V26 D29 T53 H55P25-H32 WeakPolarHBondContact CA-O 3.47Å; V26-H32 PolarHBondContact N-O 3.41Å; D29-H32 HydrophobicContact CB-CB 4.39Å; D29-H32 PolarHBondContact O-N 2.88Å; D29-H32 VanDerWaalsContact O-N 3.16Å; D29-H32 VanDerWaalsContact O-O 3.06Å; H32-T53 PolarHBondContact NE2-OG1 3.32Å; H32-H55 AromaticContact CD2-CD2 3.8Å; H32-H55 AromaticContact CD2-CE1 3.54Å; H32-H55 AromaticContact CD2-ND1 3.99Å; H32-H55 AromaticContact CD2-NE2 3.43Å; H32-H55 PolarHBondContact CD2-NE2 2.85Å; H32-H55 AromaticContact CG-NE2 3.86Å; H32-H55 AromaticContact NE2-CE1 3.61Å; H32-H55 AromaticContact NE2-NE2 3.69Å
33W98.3Very high96.4Very high0 Ų051.8 Ų51.80%030%0.303CS..EExtended strand (participates in β ladder)trans-113.8151.3178.4-69.717000111.8I6 E9 L10 I13 A23 G24 P25 L30 I54 F56 I99I6-W33 HydrophobicContact CG2-CZ2 3.55Å; E9-W33 HydrophobicContact CB-CH2 4.22Å; L10-W33 HydrophobicContact CB-CH2 3.83Å; L10-W33 HydrophobicContact CB-CZ2 3.72Å; L10-W33 HydrophobicContact CD1-CH2 4.18Å; L10-W33 HydrophobicContact CD1-CZ2 4.09Å; L10-W33 HydrophobicContact CG-CZ2 4.36Å; I13-W33 HydrophobicContact CD1-CH2 4.27Å; I13-W33 HydrophobicContact CD1-CZ3 3.64Å; A23-W33 HydrophobicContact CB-CE3 3.97Å; A23-W33 HydrophobicContact CB-CZ3 4.42Å; G24-W33 CarbonylContact O-C 3.57Å; G24-W33 WeakPolarHBondContact O-CA 3.3Å; G24-W33 VanDerWaalsContact O-CB 3.22Å; G24-W33 WeakPolarHBondContact O-CB 3.35Å; P25-W33 VanDerWaalsContact CA-CD1 3.44Å; L30-W33 PolarHBondContact O-NE1 3.07Å; W33-I54 HydrophobicContact CB-CB 4.11Å; W33-I54 PolarHBondContact N-O 3.31Å; W33-I54 PolarHBondContact O-N 3.09Å; W33-F56 HydrophobicContact CB-CE2 4.17Å; W33-F56 AromaticContact CD1-CE2 3.6Å; W33-F56 AromaticContact CD2-CE2 3.57Å; W33-F56 HydrophobicContact CD2-CE2 3.57Å; W33-F56 AromaticContact CD2-CZ 3.71Å; W33-F56 HydrophobicContact CD2-CZ 3.71Å; W33-F56 AromaticContact CE2-CE2 3.64Å; W33-F56 AromaticContact CE2-CZ 3.81Å; W33-F56 HydrophobicContact CE3-CE2 4.16Å; W33-F56 AromaticContact CE3-CZ 3.85Å; W33-F56 HydrophobicContact CE3-CZ 3.85Å; W33-F56 AromaticContact CG-CE2 3.56Å; W33-F56 HydrophobicContact CG-CE2 3.56Å; W33-F56 HydrophobicContact CG-CZ 4.18Å; W33-F56 HydrophobicContact CH2-CZ 4.21Å; W33-F56 HydrophobicContact CZ2-CE2 4.3Å; W33-F56 HydrophobicContact CZ2-CZ 4.07Å; W33-F56 HydrophobicContact CZ3-CZ 4.09Å; W33-F56 AromaticContact NE1-CE2 3.63Å; W33-I99 HydrophobicContact CE3-CG2 4.3Å; W33-I99 HydrophobicContact CZ3-CB 4.25Å; W33-I99 HydrophobicContact CZ3-CG1 4.14Å; W33-I99 HydrophobicContact CZ3-CG2 4.13Å
34Q98.4Very high96.4Very high96 Ų9651.3 Ų51.345%0.44930%0.299SS..EExtended strand (participates in β ladder)trans-102.4138.2161.8-178.7175.291.600108.2A23 G24 V26 F51 L52A23-Q34 CarbonylContact C-O 3.56Å; A23-Q34 VanDerWaalsContact CA-O 3.26Å; A23-Q34 WeakPolarHBondContact CA-O 3.31Å; G24-Q34 PolarHBondContact N-O 3.31Å; G24-Q34 PolarHBondContact O-N 3.08Å; V26-Q34 HydrophobicContact CG2-CB 3.73Å; Q34-F51 HydrophobicContact CG-CD1 4.44Å; Q34-L52 WeakPolarHBondContact CA-O 3.35Å
35A98.3Very high96.5Very high0 Ų050.4 Ų50.40%029%0.289CS..EExtended strand (participates in β ladder)trans-120.8153.6169.800000110.6S22 A23 F51 L52 I54 L103S22-A35 CarbonylContact O-C 3.59Å; S22-A35 WeakPolarHBondContact O-CA 3.38Å; S22-A35 WeakPolarHBondContact O-CB 3.32Å; A23-A35 HydrophobicContact CB-CB 3.78Å; A35-F51 CarbonylContact O-C 3.23Å; A35-F51 WeakPolarHBondContact O-CA 3.37Å; A35-L52 HydrophobicContact CB-CB 4.33Å; A35-L52 PolarHBondContact N-O 3.18Å; A35-L52 PolarHBondContact O-N 3.23Å; A35-I54 HydrophobicContact CB-CD1 3.73Å; A35-I54 HydrophobicContact CB-CG1 4.42Å; A35-L103 HydrophobicContact CB-CD1 4.15Å; A35-L103 HydrophobicContact CB-CD2 3.7Å
36T97.9Very high96.5Very high25 Ų2553.4 Ų53.415%0.15330%0.299CS..EExtended strand (participates in β ladder)trans-123.7130.5175.5-56.80000108.3C21 S22 M38 V49 F50 F51C21-T36 CarbonylContact C-O 3.5Å; C21-T36 VanDerWaalsContact CA-O 3.28Å; C21-T36 WeakPolarHBondContact CA-O 3.4Å; S22-T36 PolarHBondContact N-O 3.38Å; S22-T36 PolarHBondContact O-N 2.7Å; T36-M38 HydrophobicContact CG2-SD 4.44Å; T36-V49 HydrophobicContact CG2-CG1 3.46Å; T36-V49 VanDerWaalsContact CG2-CG1 3.46Å; T36-F50 CarbonylContact C-O 3.51Å; T36-F50 WeakPolarHBondContact CA-O 3.19Å; T36-F51 HydrophobicContact CG2-CE1 4.31Å
37I98.1Very high96.5Very high0 Ų052.6 Ų52.60%030%0.303CS..EExtended strand (participates in β ladder)trans-115.6121.6170.9-69.3176.9000107.7F50 L52 L103 I106 C107 L110I37-F50 PolarHBondContact N-O 2.84Å; I37-F50 PolarHBondContact O-N 2.86Å; I37-L52 HydrophobicContact CB-CD1 4.15Å; I37-L52 HydrophobicContact CD1-CD1 3.71Å; I37-L52 HydrophobicContact CD1-CD2 4.23Å; I37-L52 HydrophobicContact CG1-CD1 3.79Å; I37-L103 HydrophobicContact CD1-CD2 4.19Å; I37-L103 HydrophobicContact CG1-CD2 4.37Å; I37-I106 HydrophobicContact CD1-CB 3.92Å; I37-I106 HydrophobicContact CD1-CG2 3.51Å; I37-C107 WeakPolarHBondContact CG2-SG 3.41Å; I37-L110 HydrophobicContact CG2-CD1 3.97Å
38M98Very high96.7Very high81 Ų8149.6 Ų49.640%0.39927%0.272SS..EExtended strand (participates in β ladder)trans-75.8131.7168.6-56.4-59.2-62.500108.4L20 T36 P40 V49L20-M38 HydrophobicContact CB-CB 4.04Å; L20-M38 HydrophobicContact CD2-CB 4.07Å; L20-M38 PolarHBondContact O-N 3.38Å; T36-M38 HydrophobicContact CG2-SD 4.44Å; M38-P40 WeakPolarHBondContact O-CD 3.43Å; M38-P40 VanDerWaalsContact O-N 3.17Å; M38-V49 HydrophobicContact CE-CG2 3.84Å; M38-V49 HydrophobicContact SD-CG1 4.34Å; M38-V49 HydrophobicContact SD-CG2 4Å
39G97.3Very high97Very high7 Ų743.5 Ų43.57%0.07224%0.241CC..PPolyproline II helixtrans-51.8118.7174.800000111.4Y45 G48G39-Y45 VanDerWaalsContact CA-O 3.24Å; G39-Y45 WeakPolarHBondContact CA-O 3.33Å; G39-G48 PolarHBondContact N-O 2.82Å
40P96.4Very high97.2Very high5 Ų539.5 Ų39.53%0.03222%0.22CC..PPolyproline II helixtrans-57.6143.6-175-2735.2000112.7L20 M38 S43 L110 C111L20-P40 HydrophobicContact CD1-CB 4.33Å; M38-P40 WeakPolarHBondContact O-CD 3.43Å; M38-P40 VanDerWaalsContact O-N 3.17Å; P40-S43 WeakPolarHBondContact O-CB 3.4Å; P40-S43 PolarHBondContact O-N 3.34Å; P40-S43 PolarHBondContact O-OG 3.04Å; P40-L110 HydrophobicContact CG-CB 4.4Å; P40-C111 WeakPolarHBondContact CB-SG 3.48Å
41P94.5Very high97.3Very high79 Ų7941.1 Ų41.151%0.51323%0.225SC..THydrogen-bonded Turntrans-60.5152.1172.728.6-34.5000110.3S43P41-S43 PolarHBondContact O-N 2.94Å; P41-S43 VanDerWaalsContact O-N 3.13Å
42D92.9Very high97.4Very high162 Ų16238.4 Ų38.487%0.86621%0.213SC*.THydrogen-bonded Turntrans59.520.5-178.6-54.3-49.5000114.2
43S95.6Very high97.4Very high19 Ų1937.6 Ų37.613%0.13321%0.212CC..SBendtrans-113.2165.3174.682.10000112P40 P41 Y45 Q46P40-S43 WeakPolarHBondContact O-CB 3.4Å; P40-S43 PolarHBondContact O-N 3.34Å; P40-S43 PolarHBondContact O-OG 3.04Å; P41-S43 PolarHBondContact O-N 2.94Å; P41-S43 VanDerWaalsContact O-N 3.13Å; S43-Y45 PolarHBondContact O-N 3.26Å; S43-Y45 VanDerWaalsContact O-N 3.15Å; S43-Y45 PolarHBondContact OG-N 2.87Å; S43-Y45 VanDerWaalsContact OG-N 3.13Å; S43-Q46 WeakPolarHBondContact O-CB 3.48Å; S43-Q46 PolarHBondContact O-N 3.11Å; S43-Q46 PolarHBondContact OG-N 2.83Å
44A96.7Very high97.4Very high7 Ų737.6 Ų37.66%0.05821%0.212CC..THydrogen-bonded Turntrans-66.8-9.1172.200000113.6N135 A138 R139 T142A44-N135 HydrophobicContact CB-CB 4.49Å; A44-A138 HydrophobicContact CB-CB 3.53Å; A44-R139 HydrophobicContact CB-CG 4.11Å; A44-R139 WeakPolarHBondContact O-CA 3.25Å; A44-R139 WeakPolarHBondContact O-CG 3.49Å; A44-T142 PolarHBondContact O-OG1 2.83Å
45Y98.1Very high97.4Very high2 Ų237 Ų371%0.00821%0.209CC..THydrogen-bonded Turntrans-99.4-5.4-179.6-53.4-68.2000113.1G39 S43 G47 G48 F50 I73 Y74 H75 L110 Y134 A138 T142G39-Y45 VanDerWaalsContact CA-O 3.24Å; G39-Y45 WeakPolarHBondContact CA-O 3.33Å; S43-Y45 PolarHBondContact O-N 3.26Å; S43-Y45 VanDerWaalsContact O-N 3.15Å; S43-Y45 PolarHBondContact OG-N 2.87Å; S43-Y45 VanDerWaalsContact OG-N 3.13Å; Y45-G47 PolarHBondContact O-N 2.89Å; Y45-G48 PolarHBondContact O-N 3.07Å; Y45-F50 HydrophobicContact CD1-CE1 4.47Å; Y45-F50 HydrophobicContact CD1-CE2 4.44Å; Y45-F50 AromaticContact CD1-CZ 3.81Å; Y45-F50 HydrophobicContact CD1-CZ 3.81Å; Y45-F50 HydrophobicContact CG-CE2 4.49Å; Y45-F50 HydrophobicContact CG-CZ 4.29Å; Y45-I73 HydrophobicContact CD1-CD1 3.86Å; Y45-I73 HydrophobicContact CD1-CG1 4.01Å; Y45-I73 HydrophobicContact CE1-CD1 3.67Å; Y45-I73 HydrophobicContact CE1-CG1 3.55Å; Y45-Y74 PolarHBondContact OH-O 3.12Å; Y45-H75 AromaticContact CZ-CD2 3.89Å; Y45-H75 PolarHBondContact OH-CD2 3.29Å; Y45-L110 HydrophobicContact CD2-CB 3.91Å; Y45-L110 HydrophobicContact CE2-CB 4.13Å; Y45-L110 HydrophobicContact CE2-CD2 4.39Å; Y45-L110 WeakPolarHBondContact CE2-O 3.28Å; Y45-Y134 PolarHBondContact OH-OH 3.46Å; Y45-A138 HydrophobicContact CE1-CB 4.11Å; Y45-T142 WeakPolarHBondContact CD1-OG1 3.37Å; Y45-T142 WeakPolarHBondContact O-CG2 3.39Å
46Q97.4Very high97.4Very high109 Ų10937.6 Ų37.651%0.50921%0.212SC..THydrogen-bonded Turntrans-50.5133.2-177.3179.8173.1-33.600111.9S43 G48S43-Q46 WeakPolarHBondContact O-CB 3.48Å; S43-Q46 PolarHBondContact O-N 3.11Å; S43-Q46 PolarHBondContact OG-N 2.83Å; Q46-G48 VanDerWaalsContact C-N 3.26Å; Q46-G48 PolarHBondContact O-N 2.93Å
47G96.6Very high97.4Very high44 Ų4438 Ų3845%0.45421%0.214SC..THydrogen-bonded Turntrans85.3-12.1-178.600000114.5Y45Y45-G47 PolarHBondContact O-N 2.89Å
48G98.1Very high97.3Very high0 Ų044.2 Ų44.20%025%0.253CS..  trans-78.1153.7173.400000113.9G39 Y45 Q46 A146G39-G48 PolarHBondContact N-O 2.82Å; Y45-G48 PolarHBondContact O-N 3.07Å; Q46-G48 VanDerWaalsContact C-N 3.26Å; Q46-G48 PolarHBondContact O-N 2.93Å; G48-A146 CarbonylContact C-O 3.57Å; G48-A146 WeakPolarHBondContact CA-O 3.37Å
49V98.3Very high97.2Very high45 Ų4542.9 Ų42.927%0.27325%0.247SC..EExtended strand (participates in β ladder)trans-118.9111.3171.7-1750000108.2T36 M38 F51 A146T36-V49 HydrophobicContact CG2-CG1 3.46Å; T36-V49 VanDerWaalsContact CG2-CG1 3.46Å; M38-V49 HydrophobicContact CE-CG2 3.84Å; M38-V49 HydrophobicContact SD-CG1 4.34Å; M38-V49 HydrophobicContact SD-CG2 4Å; V49-F51 HydrophobicContact CG1-CE1 4.33Å; V49-F51 HydrophobicContact CG1-CE2 4.16Å; V49-F51 HydrophobicContact CG1-CZ 3.88Å; V49-A146 PolarHBondContact N-O 3.43Å
50F98.6Very high97.2Very high0 Ų042.6 Ų42.60%024%0.244CC..EExtended strand (participates in β ladder)trans-105.8121.1-176.6-59.2-87.4000110.4T36 I37 Y45 L52 F69 T71 I73 T142 A146T36-F50 CarbonylContact C-O 3.51Å; T36-F50 WeakPolarHBondContact CA-O 3.19Å; I37-F50 PolarHBondContact N-O 2.84Å; I37-F50 PolarHBondContact O-N 2.86Å; Y45-F50 HydrophobicContact CD1-CE1 4.47Å; Y45-F50 HydrophobicContact CD1-CE2 4.44Å; Y45-F50 AromaticContact CD1-CZ 3.81Å; Y45-F50 HydrophobicContact CD1-CZ 3.81Å; Y45-F50 HydrophobicContact CG-CE2 4.49Å; Y45-F50 HydrophobicContact CG-CZ 4.29Å; F50-L52 WeakPolarHBondContact O-CD1 3.22Å; F50-F69 HydrophobicContact CB-CD1 4.11Å; F50-F69 HydrophobicContact CB-CE1 3.76Å; F50-F69 HydrophobicContact CD1-CD1 4.47Å; F50-F69 HydrophobicContact CD1-CE1 4.29Å; F50-F69 HydrophobicContact CG-CE1 4.19Å; F50-T71 HydrophobicContact CD1-CG2 3.78Å; F50-T71 HydrophobicContact CE1-CG2 4.35Å; F50-I73 HydrophobicContact CD1-CB 4.26Å; F50-I73 HydrophobicContact CD1-CD1 3.93Å; F50-I73 HydrophobicContact CD1-CG1 4.3Å; F50-I73 HydrophobicContact CE1-CB 4.08Å; F50-I73 HydrophobicContact CE1-CD1 3.72Å; F50-I73 HydrophobicContact CE1-CG1 3.82Å; F50-I73 HydrophobicContact CZ-CD1 4.22Å; F50-T142 HydrophobicContact CZ-CG2 4Å; F50-A146 HydrophobicContact CD1-CB 4Å; F50-A146 HydrophobicContact CE1-CB 3.59Å; F50-A146 HydrophobicContact CE2-CB 4.29Å; F50-A146 HydrophobicContact CZ-CB 3.75Å
51F98.4Very high97.2Very high77 Ų7743.2 Ų43.234%0.33825%0.248SC..EExtended strand (participates in β ladder)trans-90.6141.2174.2-61.4-74.9000110.3Q34 A35 T36 V49 T70 T71Q34-F51 HydrophobicContact CG-CD1 4.44Å; A35-F51 CarbonylContact O-C 3.23Å; A35-F51 WeakPolarHBondContact O-CA 3.37Å; T36-F51 HydrophobicContact CG2-CE1 4.31Å; V49-F51 HydrophobicContact CG1-CE1 4.33Å; V49-F51 HydrophobicContact CG1-CE2 4.16Å; V49-F51 HydrophobicContact CG1-CZ 3.88Å; F51-T70 VanDerWaalsContact C-OG1 3.24Å; F51-T70 WeakPolarHBondContact CB-OG1 3.21Å; F51-T70 PolarHBondContact O-N 2.87Å; F51-T70 PolarHBondContact O-OG1 3.06Å; F51-T71 WeakPolarHBondContact CD2-OG1 3.4Å; F51-T71 PolarHBondContact N-OG1 3.16Å; F51-T71 PolarHBondContact O-N 3.37Å
52L98.6Very high97.4Very high1 Ų146.5 Ų46.51%0.00525%0.254CS..EExtended strand (participates in β ladder)trans-129.9151.9175.7-6189.9000109.6Q34 A35 I37 F50 V67 A68 F69 I84 I106Q34-L52 WeakPolarHBondContact CA-O 3.35Å; A35-L52 HydrophobicContact CB-CB 4.33Å; A35-L52 PolarHBondContact N-O 3.18Å; A35-L52 PolarHBondContact O-N 3.23Å; I37-L52 HydrophobicContact CB-CD1 4.15Å; I37-L52 HydrophobicContact CD1-CD1 3.71Å; I37-L52 HydrophobicContact CD1-CD2 4.23Å; I37-L52 HydrophobicContact CG1-CD1 3.79Å; F50-L52 WeakPolarHBondContact O-CD1 3.22Å; L52-V67 HydrophobicContact CD2-CG1 3.87Å; L52-A68 CarbonylContact C-O 3.51Å; L52-A68 WeakPolarHBondContact CA-O 3.41Å; L52-A68 WeakPolarHBondContact CB-O 3.44Å; L52-F69 HydrophobicContact CD1-CD1 4.36Å; L52-F69 HydrophobicContact CD1-CE1 4.13Å; L52-F69 HydrophobicContact CD1-CZ 4.41Å; L52-F69 HydrophobicContact CD2-CD1 4.43Å; L52-F69 HydrophobicContact CD2-CD2 3.83Å; L52-F69 HydrophobicContact CD2-CE1 4.3Å; L52-F69 HydrophobicContact CD2-CE2 3.67Å; L52-F69 HydrophobicContact CD2-CG 4.21Å; L52-F69 HydrophobicContact CD2-CZ 3.92Å; L52-F69 HydrophobicContact CG-CD1 4.08Å; L52-F69 HydrophobicContact CG-CD2 4.25Å; L52-F69 HydrophobicContact CG-CE1 4.21Å; L52-F69 HydrophobicContact CG-CE2 4.35Å; L52-F69 HydrophobicContact CG-CG 4.11Å; L52-F69 HydrophobicContact CG-CZ 4.34Å; L52-I84 HydrophobicContact CD2-CD1 4.13Å; L52-I106 HydrophobicContact CD2-CD1 4.04Å; L52-I106 HydrophobicContact CD2-CG2 4.42Å
53T98.4Very high97.6Very high30 Ų3044.2 Ų44.218%0.18424%0.237CC..EExtended strand (participates in β ladder)trans-109.3136.5171.9-169.60000109.4H32 H55 V67 A68 T70H32-T53 PolarHBondContact NE2-OG1 3.32Å; T53-H55 PolarHBondContact OG1-CE1 2.74Å; T53-V67 WeakPolarHBondContact O-CA 3.26Å; T53-A68 HydrophobicContact CG2-CB 4.14Å; T53-A68 PolarHBondContact N-O 2.94Å; T53-A68 PolarHBondContact O-N 2.94Å; T53-T70 HydrophobicContact CG2-CG2 3.98Å
54I98.6Very high97.6Very high0 Ų045.1 Ų45.10%024%0.242CC..EExtended strand (participates in β ladder)trans-127119.6-177.5-56.7177.3000107.7W33 A35 F56 P65 K66 V67 I99 L103W33-I54 HydrophobicContact CB-CB 4.11Å; W33-I54 PolarHBondContact N-O 3.31Å; W33-I54 PolarHBondContact O-N 3.09Å; A35-I54 HydrophobicContact CB-CD1 3.73Å; A35-I54 HydrophobicContact CB-CG1 4.42Å; I54-F56 HydrophobicContact CG2-CD2 4.47Å; I54-F56 HydrophobicContact CG2-CE1 4.45Å; I54-F56 HydrophobicContact CG2-CE2 3.96Å; I54-F56 HydrophobicContact CG2-CZ 3.97Å; I54-P65 HydrophobicContact CG2-CB 3.89Å; I54-K66 CarbonylContact C-O 3.28Å; I54-K66 WeakPolarHBondContact CA-O 3.37Å; I54-V67 HydrophobicContact CG1-CG1 4.21Å; I54-V67 HydrophobicContact CG1-CG2 4.18Å; I54-V67 HydrophobicContact CG2-CG2 4.3Å; I54-I99 HydrophobicContact CD1-CG2 3.82Å; I54-I99 HydrophobicContact CG2-CD1 3.92Å; I54-L103 HydrophobicContact CD1-CD2 4.46Å
55H98.3Very high97.7Very high84 Ų8445 Ų4539%0.38924%0.241SC..EExtended strand (participates in β ladder)trans-115121.6175.1-64.877.8000110.2F31 H32 T53 P65 K66F31-H55 WeakPolarHBondContact O-CA 3.15Å; H32-H55 AromaticContact CD2-CD2 3.8Å; H32-H55 AromaticContact CD2-CE1 3.54Å; H32-H55 AromaticContact CD2-ND1 3.99Å; H32-H55 AromaticContact CD2-NE2 3.43Å; H32-H55 PolarHBondContact CD2-NE2 2.85Å; H32-H55 AromaticContact CG-NE2 3.86Å; H32-H55 AromaticContact NE2-CE1 3.61Å; H32-H55 AromaticContact NE2-NE2 3.69Å; T53-H55 PolarHBondContact OG1-CE1 2.74Å; H55-P65 CarbonylContact O-C 3.56Å; H55-P65 WeakPolarHBondContact O-CA 3.42Å; H55-K66 HydrophobicContact CB-CB 4.35Å; H55-K66 PolarHBondContact N-O 2.97Å; H55-K66 PolarHBondContact O-N 3.38Å
56F98.3Very high97.7Very high13 Ų1352.9 Ų52.96%0.05728%0.275CS..  trans-84.4131.7177.5-60.5-91.5000110I6 F31 W33 I54 Y60 P65 I99I6-F56 HydrophobicContact CD1-CB 3.71Å; I6-F56 HydrophobicContact CD1-CD1 4.04Å; I6-F56 HydrophobicContact CD1-CD2 4.17Å; I6-F56 HydrophobicContact CD1-CG 3.71Å; I6-F56 HydrophobicContact CG1-CD1 3.89Å; I6-F56 HydrophobicContact CG1-CD2 4.5Å; I6-F56 HydrophobicContact CG1-CE1 4.17Å; I6-F56 HydrophobicContact CG1-CG 4.05Å; I6-F56 HydrophobicContact CG2-CE2 4.5Å; F31-F56 HydrophobicContact CB-CB 4.42Å; F31-F56 HydrophobicContact CD1-CB 3.81Å; F31-F56 HydrophobicContact CG-CB 4.49Å; F31-F56 WeakPolarHBondContact O-CD2 3.47Å; F31-F56 PolarHBondContact O-N 2.91Å; W33-F56 HydrophobicContact CB-CE2 4.17Å; W33-F56 AromaticContact CD1-CE2 3.6Å; W33-F56 AromaticContact CD2-CE2 3.57Å; W33-F56 HydrophobicContact CD2-CE2 3.57Å; W33-F56 AromaticContact CD2-CZ 3.71Å; W33-F56 HydrophobicContact CD2-CZ 3.71Å; W33-F56 AromaticContact CE2-CE2 3.64Å; W33-F56 AromaticContact CE2-CZ 3.81Å; W33-F56 HydrophobicContact CE3-CE2 4.16Å; W33-F56 AromaticContact CE3-CZ 3.85Å; W33-F56 HydrophobicContact CE3-CZ 3.85Å; W33-F56 AromaticContact CG-CE2 3.56Å; W33-F56 HydrophobicContact CG-CE2 3.56Å; W33-F56 HydrophobicContact CG-CZ 4.18Å; W33-F56 HydrophobicContact CH2-CZ 4.21Å; W33-F56 HydrophobicContact CZ2-CE2 4.3Å; W33-F56 HydrophobicContact CZ2-CZ 4.07Å; W33-F56 HydrophobicContact CZ3-CZ 4.09Å; W33-F56 AromaticContact NE1-CE2 3.63Å; I54-F56 HydrophobicContact CG2-CD2 4.47Å; I54-F56 HydrophobicContact CG2-CE1 4.45Å; I54-F56 HydrophobicContact CG2-CE2 3.96Å; I54-F56 HydrophobicContact CG2-CZ 3.97Å; F56-Y60 AromaticContact CD1-CD1 3.86Å; F56-Y60 HydrophobicContact CD1-CD1 3.86Å; F56-Y60 AromaticContact CD1-CD2 3.83Å; F56-Y60 HydrophobicContact CD1-CD2 3.83Å; F56-Y60 AromaticContact CD1-CE1 3.89Å; F56-Y60 HydrophobicContact CD1-CE1 3.89Å; F56-Y60 AromaticContact CD1-CE2 3.88Å; F56-Y60 HydrophobicContact CD1-CE2 3.88Å; F56-Y60 AromaticContact CD1-CG 3.83Å; F56-Y60 HydrophobicContact CD1-CG 3.83Å; F56-Y60 AromaticContact CD1-CZ 3.93Å; F56-Y60 HydrophobicContact CE1-CD1 4.41Å; F56-Y60 AromaticContact CE1-CE1 3.99Å; F56-Y60 HydrophobicContact CE1-CE1 3.99Å; F56-Y60 HydrophobicContact CE1-CE2 4.19Å; F56-Y60 AromaticContact CE1-CZ 3.9Å; F56-P65 HydrophobicContact CD1-CB 4.27Å; F56-I99 HydrophobicContact CE1-CD1 3.63Å; F56-I99 HydrophobicContact CE1-CG1 3.65Å; F56-I99 HydrophobicContact CZ-CD1 3.88Å; F56-I99 HydrophobicContact CZ-CG1 3.68Å
57P97.3Very high97.8Very high33 Ų3348.3 Ų48.321%0.21426%0.255CS..  trans-72.1159.6169.933.5-37.2000110.5D59 Y60 K63 P64P57-D59 WeakPolarHBondContact CB-OD1 3.42Å; P57-D59 PolarHBondContact O-N 3.27Å; P57-Y60 VanDerWaalsContact O-CB 3.28Å; P57-Y60 WeakPolarHBondContact O-CB 3.19Å; P57-Y60 PolarHBondContact O-N 3.41Å; P57-K63 HydrophobicContact CB-CB 4.35Å; P57-K63 HydrophobicContact CG-CB 3.73Å; P57-P64 WeakPolarHBondContact CD-O 3.3Å; P57-P64 WeakPolarHBondContact CG-O 3.38Å
58T95.9Very high97.8Very high131 Ų13147.4 Ų47.480%0.80424%0.242SC*.THydrogen-bonded Turntrans-64.4-23-178.751.50000113.5
59D96.4Very high97.9Very high52 Ų5247.9 Ų47.928%0.27825%0.245SC..THydrogen-bonded Turntrans-98.415.8175.959.6-6.2000113.5P57 F62 K63P57-D59 WeakPolarHBondContact CB-OD1 3.42Å; P57-D59 PolarHBondContact O-N 3.27Å; D59-F62 WeakPolarHBondContact O-CB 3.33Å; D59-F62 WeakPolarHBondContact O-CD2 3.39Å; D59-F62 PolarHBondContact O-N 2.86Å; D59-K63 WeakPolarHBondContact OD1-CB 3.24Å; D59-K63 VanDerWaalsContact OD2-CD 3.23Å; D59-K63 WeakPolarHBondContact OD2-CD 3.34Å; D59-K63 VanDerWaalsContact OD2-CE 3.27Å; D59-K63 WeakPolarHBondContact OD2-CE 3.13Å; D59-K63 WeakPolarHBondContact OD2-CG 3.41Å; D59-K63 IonicContact OD2-NZ 2.71Å; D59-K63 PolarHBondContact OD2-NZ 3.35Å
60Y98Very high97.9Very high2 Ų249.8 Ų49.81%0.00826%0.256CS..THydrogen-bonded Turntrans-55.2136.7170.9-172.7-101000111.1A2 R5 I6 E9 F56 P57 K63 P65 W93A2-Y60 WeakPolarHBondContact CA-O 3.45Å; A2-Y60 WeakPolarHBondContact CB-O 3.39Å; R5-Y60 HydrophobicContact CG-CD1 3.99Å; R5-Y60 HydrophobicContact CG-CE1 3.68Å; I6-Y60 HydrophobicContact CD1-CD1 4.41Å; I6-Y60 HydrophobicContact CG1-CD1 3.82Å; I6-Y60 HydrophobicContact CG1-CE1 4.17Å; E9-Y60 WeakPolarHBondContact OE1-CE1 3.45Å; E9-Y60 PolarHBondContact OE1-OH 2.88Å; E9-Y60 PolarHBondContact OE2-OH 3.49Å; F56-Y60 AromaticContact CD1-CD1 3.86Å; F56-Y60 HydrophobicContact CD1-CD1 3.86Å; F56-Y60 AromaticContact CD1-CD2 3.83Å; F56-Y60 HydrophobicContact CD1-CD2 3.83Å; F56-Y60 AromaticContact CD1-CE1 3.89Å; F56-Y60 HydrophobicContact CD1-CE1 3.89Å; F56-Y60 AromaticContact CD1-CE2 3.88Å; F56-Y60 HydrophobicContact CD1-CE2 3.88Å; F56-Y60 AromaticContact CD1-CG 3.83Å; F56-Y60 HydrophobicContact CD1-CG 3.83Å; F56-Y60 AromaticContact CD1-CZ 3.93Å; F56-Y60 HydrophobicContact CE1-CD1 4.41Å; F56-Y60 AromaticContact CE1-CE1 3.99Å; F56-Y60 HydrophobicContact CE1-CE1 3.99Å; F56-Y60 HydrophobicContact CE1-CE2 4.19Å; F56-Y60 AromaticContact CE1-CZ 3.9Å; P57-Y60 VanDerWaalsContact O-CB 3.28Å; P57-Y60 WeakPolarHBondContact O-CB 3.19Å; P57-Y60 PolarHBondContact O-N 3.41Å; Y60-K63 WeakPolarHBondContact CD2-O 3.15Å; Y60-P65 HydrophobicContact CE2-CG 4.37Å; Y60-W93 HydrophobicContact CD2-CZ2 4.2Å; Y60-W93 AromaticContact CE2-CH2 3.66Å; Y60-W93 HydrophobicContact CE2-CH2 3.66Å; Y60-W93 AromaticContact CE2-CZ2 3.5Å; Y60-W93 HydrophobicContact CE2-CZ2 3.5Å; Y60-W93 VanDerWaalsContact CE2-CZ2 3.5Å
61P96.9Very high97.8Very high17 Ų1750.5 Ų50.511%0.1126%0.261CS..THydrogen-bonded Turncis-94.714.37.339.2-37.5000114.8R5 K63 W93 P95R5-P61 HydrophobicContact CG-CB 4.4Å; R5-P61 HydrophobicContact CG-CG 4.19Å; P61-K63 VanDerWaalsContact C-N 3.29Å; P61-K63 PolarHBondContact O-N 2.87Å; P61-W93 HydrophobicContact CB-CZ2 4.42Å; P61-W93 PolarHBondContact O-NE1 2.87Å; P61-P95 HydrophobicContact CB-CB 4.29Å; P61-P95 HydrophobicContact CG-CB 4.07Å; P61-P95 WeakPolarHBondContact O-CA 3.47Å
62F96.9Very high97.8Very high149 Ų14954.4 Ų54.465%0.65427%0.273SS*.SBendtrans-69.5-29.3179.8-61.1-72.7000112.7D59 P95D59-F62 WeakPolarHBondContact O-CB 3.33Å; D59-F62 WeakPolarHBondContact O-CD2 3.39Å; D59-F62 PolarHBondContact O-N 2.86Å; F62-P95 HydrophobicContact CD1-CG 4.27Å
63K97.2Very high97.8Very high114 Ų11455 Ų5550%0.49628%0.276SS..SBendtrans-110.2149.1166.8-72-168.2-178.1119.10111.6P57 D59 Y60 P61P57-K63 HydrophobicContact CB-CB 4.35Å; P57-K63 HydrophobicContact CG-CB 3.73Å; D59-K63 WeakPolarHBondContact OD1-CB 3.24Å; D59-K63 VanDerWaalsContact OD2-CD 3.23Å; D59-K63 WeakPolarHBondContact OD2-CD 3.34Å; D59-K63 VanDerWaalsContact OD2-CE 3.27Å; D59-K63 WeakPolarHBondContact OD2-CE 3.13Å; D59-K63 WeakPolarHBondContact OD2-CG 3.41Å; D59-K63 IonicContact OD2-NZ 2.71Å; D59-K63 PolarHBondContact OD2-NZ 3.35Å; Y60-K63 WeakPolarHBondContact CD2-O 3.15Å; P61-K63 VanDerWaalsContact C-N 3.29Å; P61-K63 PolarHBondContact O-N 2.87Å
64P97.5Very high97.8Very high38 Ų3854.6 Ų54.625%0.24727%0.272CS..  trans-65.3153.117725.3-32.5000112P57 W93P57-P64 WeakPolarHBondContact CD-O 3.3Å; P57-P64 WeakPolarHBondContact CG-O 3.38Å; P64-W93 VanDerWaalsContact CA-CE2 3.5Å; P64-W93 HydrophobicContact CB-CB 3.96Å; P64-W93 HydrophobicContact CB-CD2 3.53Å; P64-W93 HydrophobicContact CB-CE3 3.84Å; P64-W93 HydrophobicContact CB-CG 3.56Å; P64-W93 HydrophobicContact CG-CB 4.18Å; P64-W93 HydrophobicContact CG-CG 4.07Å
65P97.8Very high97.8Very high4 Ų454.6 Ų54.63%0.02627%0.272CS..  trans-70.2149.7167.133.1-31.9000109.7I54 H55 F56 Y60 V67 W93 I99I54-P65 HydrophobicContact CG2-CB 3.89Å; H55-P65 CarbonylContact O-C 3.56Å; H55-P65 WeakPolarHBondContact O-CA 3.42Å; F56-P65 HydrophobicContact CD1-CB 4.27Å; Y60-P65 HydrophobicContact CE2-CG 4.37Å; P65-V67 HydrophobicContact CB-CG2 4.4Å; P65-V67 HydrophobicContact CG-CG2 4.13Å; P65-V67 PolarHBondContact O-N 3Å; P65-W93 VanDerWaalsContact CD-CH2 3.49Å; P65-W93 HydrophobicContact CG-CH2 4.29Å; P65-W93 HydrophobicContact CG-CZ3 4.33Å; P65-I99 HydrophobicContact CB-CD1 4.23Å; P65-I99 HydrophobicContact CG-CD1 3.74Å
66K98.1Very high97.8Very high167 Ų16750.6 Ų50.673%0.72625%0.253SS*.EExtended strand (participates in β ladder)trans-82.9115.4168.7-65.9-178.5-179.9178.30108.4I54 H55I54-K66 CarbonylContact C-O 3.28Å; I54-K66 WeakPolarHBondContact CA-O 3.37Å; H55-K66 HydrophobicContact CB-CB 4.35Å; H55-K66 PolarHBondContact N-O 2.97Å; H55-K66 PolarHBondContact O-N 3.38Å
67V98.5Very high97.8Very high14 Ų1450 Ų509%0.08525%0.251CS..EExtended strand (participates in β ladder)trans-115131.5179-1730000109.4L52 T53 I54 P65 I84 L89 V102 I106L52-V67 HydrophobicContact CD2-CG1 3.87Å; T53-V67 WeakPolarHBondContact O-CA 3.26Å; I54-V67 HydrophobicContact CG1-CG1 4.21Å; I54-V67 HydrophobicContact CG1-CG2 4.18Å; I54-V67 HydrophobicContact CG2-CG2 4.3Å; P65-V67 HydrophobicContact CB-CG2 4.4Å; P65-V67 HydrophobicContact CG-CG2 4.13Å; P65-V67 PolarHBondContact O-N 3Å; V67-I84 HydrophobicContact CG1-CD1 4.03Å; V67-L89 HydrophobicContact CB-CD1 4.11Å; V67-L89 HydrophobicContact CB-CD2 4.3Å; V67-L89 HydrophobicContact CG2-CD2 3.84Å; V67-V102 HydrophobicContact CG2-CG1 4.18Å; V67-I106 HydrophobicContact CG1-CD1 3.88Å
68A98.4Very high97.8Very high24 Ų2448.5 Ų48.520%0.19824%0.241CC..EExtended strand (participates in β ladder)trans-145.6146.9175.300000111.2L52 T53 G82L52-A68 CarbonylContact C-O 3.51Å; L52-A68 WeakPolarHBondContact CA-O 3.41Å; L52-A68 WeakPolarHBondContact CB-O 3.44Å; T53-A68 HydrophobicContact CG2-CB 4.14Å; T53-A68 PolarHBondContact N-O 2.94Å; T53-A68 PolarHBondContact O-N 2.94Å; A68-G82 CarbonylContact C-O 3.57Å; A68-G82 WeakPolarHBondContact CA-O 3.47Å; A68-G82 WeakPolarHBondContact CB-O 3.49Å
69F98.6Very high97.8Very high10 Ų1044.2 Ų44.24%0.04421%0.213CC..EExtended strand (participates in β ladder)trans-68.9133.4169.5-80.2-102.1000110.6F50 L52 I73 I78 G82 I84 I106 L110F50-F69 HydrophobicContact CB-CD1 4.11Å; F50-F69 HydrophobicContact CB-CE1 3.76Å; F50-F69 HydrophobicContact CD1-CD1 4.47Å; F50-F69 HydrophobicContact CD1-CE1 4.29Å; F50-F69 HydrophobicContact CG-CE1 4.19Å; L52-F69 HydrophobicContact CD1-CD1 4.36Å; L52-F69 HydrophobicContact CD1-CE1 4.13Å; L52-F69 HydrophobicContact CD1-CZ 4.41Å; L52-F69 HydrophobicContact CD2-CD1 4.43Å; L52-F69 HydrophobicContact CD2-CD2 3.83Å; L52-F69 HydrophobicContact CD2-CE1 4.3Å; L52-F69 HydrophobicContact CD2-CE2 3.67Å; L52-F69 HydrophobicContact CD2-CG 4.21Å; L52-F69 HydrophobicContact CD2-CZ 3.92Å; L52-F69 HydrophobicContact CG-CD1 4.08Å; L52-F69 HydrophobicContact CG-CD2 4.25Å; L52-F69 HydrophobicContact CG-CE1 4.21Å; L52-F69 HydrophobicContact CG-CE2 4.35Å; L52-F69 HydrophobicContact CG-CG 4.11Å; L52-F69 HydrophobicContact CG-CZ 4.34Å; F69-I73 HydrophobicContact CD1-CG2 4.1Å; F69-I73 HydrophobicContact CE1-CD1 4.06Å; F69-I73 HydrophobicContact CE1-CG2 4.46Å; F69-I73 HydrophobicContact CG-CG2 4.23Å; F69-I73 HydrophobicContact CZ-CD1 4.46Å; F69-I78 HydrophobicContact CB-CG2 4.43Å; F69-I78 HydrophobicContact CD2-CD1 3.86Å; F69-I78 HydrophobicContact CD2-CG1 4.34Å; F69-I78 HydrophobicContact CD2-CG2 3.88Å; F69-I78 HydrophobicContact CE1-CD1 4.46Å; F69-I78 HydrophobicContact CE2-CD1 3.36Å; F69-I78 HydrophobicContact CE2-CG1 4.14Å; F69-I78 HydrophobicContact CE2-CG2 4.5Å; F69-I78 HydrophobicContact CG-CG2 4.3Å; F69-I78 HydrophobicContact CZ-CD1 3.71Å; F69-G82 PolarHBondContact N-O 3.25Å; F69-G82 WeakPolarHBondContact O-CA 3.49Å; F69-I84 HydrophobicContact CD2-CD1 3.72Å; F69-I84 HydrophobicContact CD2-CG1 3.82Å; F69-I84 HydrophobicContact CE2-CD1 3.61Å; F69-I84 HydrophobicContact CE2-CG1 3.95Å; F69-I106 HydrophobicContact CE2-CG2 3.82Å; F69-I106 HydrophobicContact CZ-CG2 3.73Å; F69-L110 HydrophobicContact CZ-CD2 4.25Å
70T98.2Very high97.8Very high85 Ų8547.3 Ų47.352%0.52124%0.238SC..SBendtrans-97.2-31.3166.955.70000110.7F51 T53F51-T70 VanDerWaalsContact C-OG1 3.24Å; F51-T70 WeakPolarHBondContact CB-OG1 3.21Å; F51-T70 PolarHBondContact O-N 2.87Å; F51-T70 PolarHBondContact O-OG1 3.06Å; T53-T70 HydrophobicContact CG2-CG2 3.98Å
71T98.2Very high97.7Very high15 Ų1553.2 Ų53.29%0.09227%0.27CS..SBendtrans-73.7133.5167.5-600000110.5F50 F51 Y145 A146F50-T71 HydrophobicContact CD1-CG2 3.78Å; F50-T71 HydrophobicContact CE1-CG2 4.35Å; F51-T71 WeakPolarHBondContact CD2-OG1 3.4Å; F51-T71 PolarHBondContact N-OG1 3.16Å; F51-T71 PolarHBondContact O-N 3.37Å; T71-Y145 WeakPolarHBondContact CG2-O 3.38Å; T71-A146 HydrophobicContact CG2-CB 3.85Å
72R97.9Very high97.7Very high160 Ų16052.7 Ų52.760%0.60427%0.268SS*.  trans-67.6137.1175.4-63.3-177.3-176.4-154.60.4110.2W141 Y145R72-W141 HydrophobicContact CB-CE3 4.4Å; R72-W141 HydrophobicContact CB-CZ3 4.18Å; R72-Y145 HydrophobicContact CB-CD1 4.33Å; R72-Y145 HydrophobicContact CB-CD2 4Å; R72-Y145 HydrophobicContact CB-CG 3.89Å
73I98.4Very high97.7Very high13 Ų1347.8 Ų47.87%0.06725%0.252CS..  trans-141.9144-178.4-170.7170.3000110.5Y45 F50 F69 H75 I78 L110Y45-I73 HydrophobicContact CD1-CD1 3.86Å; Y45-I73 HydrophobicContact CD1-CG1 4.01Å; Y45-I73 HydrophobicContact CE1-CD1 3.67Å; Y45-I73 HydrophobicContact CE1-CG1 3.55Å; F50-I73 HydrophobicContact CD1-CB 4.26Å; F50-I73 HydrophobicContact CD1-CD1 3.93Å; F50-I73 HydrophobicContact CD1-CG1 4.3Å; F50-I73 HydrophobicContact CE1-CB 4.08Å; F50-I73 HydrophobicContact CE1-CD1 3.72Å; F50-I73 HydrophobicContact CE1-CG1 3.82Å; F50-I73 HydrophobicContact CZ-CD1 4.22Å; F69-I73 HydrophobicContact CD1-CG2 4.1Å; F69-I73 HydrophobicContact CE1-CD1 4.06Å; F69-I73 HydrophobicContact CE1-CG2 4.46Å; F69-I73 HydrophobicContact CG-CG2 4.23Å; F69-I73 HydrophobicContact CZ-CD1 4.46Å; I73-H75 HydrophobicContact CG1-CB 4.34Å; I73-I78 HydrophobicContact CD1-CD1 4.18Å; I73-I78 HydrophobicContact CG2-CB 3.99Å; I73-I78 HydrophobicContact CG2-CD1 3.84Å; I73-I78 HydrophobicContact CG2-CG2 3.64Å; I73-L110 HydrophobicContact CD1-CD1 4.46Å; I73-L110 HydrophobicContact CD1-CD2 3.5Å; I73-L110 VanDerWaalsContact CD1-CD2 3.5Å
74Y98.2Very high97.8Very high21 Ų2142.7 Ų42.78%0.08223%0.23CC..  trans-97.4101.6174.3-171.8-94.1000109.1Y45 I123 I126 Y134 L137 A138 W141Y45-Y74 PolarHBondContact OH-O 3.12Å; Y74-I123 HydrophobicContact CD1-CD1 4.42Å; Y74-I123 HydrophobicContact CD1-CG2 4.12Å; Y74-I123 HydrophobicContact CD2-CD1 3.68Å; Y74-I123 HydrophobicContact CD2-CG1 4.24Å; Y74-I123 HydrophobicContact CE1-CB 4.47Å; Y74-I123 HydrophobicContact CE1-CD1 4.37Å; Y74-I123 HydrophobicContact CE1-CG1 4.19Å; Y74-I123 HydrophobicContact CE1-CG2 3.66Å; Y74-I123 HydrophobicContact CE2-CD1 3.61Å; Y74-I123 HydrophobicContact CE2-CG1 3.64Å; Y74-I123 HydrophobicContact CG-CD1 4.1Å; Y74-I126 WeakPolarHBondContact OH-CD1 3.34Å; Y74-Y134 HydrophobicContact CD1-CD2 4.3Å; Y74-Y134 HydrophobicContact CD1-CE2 4.16Å; Y74-Y134 AromaticContact CE1-CD2 3.86Å; Y74-Y134 HydrophobicContact CE1-CD2 3.86Å; Y74-Y134 HydrophobicContact CE1-CE2 4.11Å; Y74-L137 HydrophobicContact CD1-CB 4.07Å; Y74-L137 HydrophobicContact CE1-CB 3.76Å; Y74-L137 HydrophobicContact CE1-CD1 4.23Å; Y74-L137 WeakPolarHBondContact OH-CD1 3.17Å; Y74-A138 HydrophobicContact CD1-CB 4.17Å; Y74-W141 HydrophobicContact CD2-CD2 4.24Å; Y74-W141 AromaticContact CD2-CE2 3.92Å; Y74-W141 HydrophobicContact CD2-CG 4.48Å; Y74-W141 HydrophobicContact CD2-CZ2 4.25Å; Y74-W141 AromaticContact CD2-NE1 3.96Å; Y74-W141 HydrophobicContact CG-CD2 4.45Å; Y74-W141 HydrophobicContact CG-CG 4.38Å
75H98.4Very high97.7Very high0 Ų041.5 Ų41.50%022%0.223CC..BIsolated β-bridgetrans-155.2140-174.1-172.3-82.1000110.3Y45 I73 N77 I78 L109 P113Y45-H75 AromaticContact CZ-CD2 3.89Å; Y45-H75 PolarHBondContact OH-CD2 3.29Å; I73-H75 HydrophobicContact CG1-CB 4.34Å; H75-N77 VanDerWaalsContact C-N 3.32Å; H75-N77 PolarHBondContact CE1-OD1 2.85Å; H75-N77 VanDerWaalsContact CE1-OD1 3.23Å; H75-N77 PolarHBondContact ND1-N 2.95Å; H75-N77 PolarHBondContact O-N 2.86Å; H75-I78 HydrophobicContact CB-CB 4.14Å; H75-I78 HydrophobicContact CB-CD1 3.92Å; H75-I78 HydrophobicContact CB-CG1 4.19Å; H75-I78 PolarHBondContact O-N 2.81Å; H75-L109 PolarHBondContact NE2-O 3.38Å; H75-P113 WeakPolarHBondContact NE2-CG 3.48Å
76P97.9Very high97.5Very high0 Ų042.2 Ų42.20%023%0.226CC..THydrogen-bonded Turntrans-67.8-29.5-174.427.2-35.4000113.7P113 P118 L119 V120 I123 A124P76-P113 HydrophobicContact CG-CB 3.45Å; P76-P113 VanDerWaalsContact CG-CB 3.45Å; P76-P113 HydrophobicContact CG-CG 4.37Å; P76-P118 HydrophobicContact CB-CB 4.3Å; P76-P118 CarbonylContact O-C 3.49Å; P76-P118 WeakPolarHBondContact O-CA 3.39Å; P76-L119 PolarHBondContact O-N 2.82Å; P76-V120 PolarHBondContact O-N 3.21Å; P76-I123 HydrophobicContact CB-CB 4.32Å; P76-I123 HydrophobicContact CB-CG2 4.02Å; P76-I123 HydrophobicContact CG-CG2 4.46Å; P76-A124 HydrophobicContact CB-CB 3.85Å
77N98.3Very high97.4Very high1 Ų138.3 Ų38.31%0.00521%0.213CC..THydrogen-bonded Turntrans-94.46.4178.7-50.797.3000114.4H75 C85 L109 N114 D117 L119H75-N77 VanDerWaalsContact C-N 3.32Å; H75-N77 PolarHBondContact CE1-OD1 2.85Å; H75-N77 VanDerWaalsContact CE1-OD1 3.23Å; H75-N77 PolarHBondContact ND1-N 2.95Å; H75-N77 PolarHBondContact O-N 2.86Å; N77-C85 HydrophobicContact CB-CB 4.41Å; N77-C85 PolarHBondContact O-N 3.41Å; N77-L109 HydrophobicContact CB-CD1 4.17Å; N77-L109 HydrophobicContact CB-CD2 4.02Å; N77-L109 HydrophobicContact CB-CG 4.41Å; N77-N114 PolarHBondContact ND2-O 2.96Å; N77-N114 PolarHBondContact OD1-N 2.89Å; N77-N114 PolarHBondContact OD1-O 2.88Å; N77-D117 PolarHBondContact ND2-O 3.27Å; N77-L119 WeakPolarHBondContact O-CD1 3.5Å
78I98.3Very high97.2Very high2 Ų238.7 Ų38.71%0.0121%0.214CC..BIsolated β-bridgetrans-128.3121.6178.8-53.2163.5000108.6F69 I73 H75 S83 I84 L110 V120F69-I78 HydrophobicContact CB-CG2 4.43Å; F69-I78 HydrophobicContact CD2-CD1 3.86Å; F69-I78 HydrophobicContact CD2-CG1 4.34Å; F69-I78 HydrophobicContact CD2-CG2 3.88Å; F69-I78 HydrophobicContact CE1-CD1 4.46Å; F69-I78 HydrophobicContact CE2-CD1 3.36Å; F69-I78 HydrophobicContact CE2-CG1 4.14Å; F69-I78 HydrophobicContact CE2-CG2 4.5Å; F69-I78 HydrophobicContact CG-CG2 4.3Å; F69-I78 HydrophobicContact CZ-CD1 3.71Å; I73-I78 HydrophobicContact CD1-CD1 4.18Å; I73-I78 HydrophobicContact CG2-CB 3.99Å; I73-I78 HydrophobicContact CG2-CD1 3.84Å; I73-I78 HydrophobicContact CG2-CG2 3.64Å; H75-I78 HydrophobicContact CB-CB 4.14Å; H75-I78 HydrophobicContact CB-CD1 3.92Å; H75-I78 HydrophobicContact CB-CG1 4.19Å; H75-I78 PolarHBondContact O-N 2.81Å; I78-S83 VanDerWaalsContact CA-O 3.3Å; I78-S83 WeakPolarHBondContact CA-O 3.35Å; I78-I84 HydrophobicContact CG1-CG1 4.43Å; I78-I84 HydrophobicContact CG1-CG2 4.43Å; I78-L110 HydrophobicContact CD1-CD2 3.9Å; I78-V120 WeakPolarHBondContact O-CG2 3.47Å
79N96.4Very high97.1Very high41 Ų4138.5 Ų38.522%0.21921%0.21CC..  trans-87.5176-17972.113.4000112.7N81 G82 S83 L119 V120N79-N81 PolarHBondContact O-N 3.03Å; N79-N81 VanDerWaalsContact O-N 3.11Å; N79-N81 PolarHBondContact OD1-N 3.2Å; N79-G82 WeakPolarHBondContact O-CA 3.48Å; N79-G82 PolarHBondContact O-N 3.48Å; N79-G82 PolarHBondContact OD1-N 3.38Å; N79-S83 PolarHBondContact N-O 2.93Å; N79-S83 VanDerWaalsContact N-O 3.12Å; N79-S83 WeakPolarHBondContact OD1-CB 3.48Å; N79-S83 PolarHBondContact OD1-N 3.05Å; N79-L119 HydrophobicContact CB-CB 4.17Å; N79-L119 HydrophobicContact CB-CD1 4.33Å; N79-V120 HydrophobicContact CB-CG2 4.18Å
80S95.2Very high96.9Very high116 Ų11645 Ų4581%0.81123%0.234SC*.THydrogen-bonded Turntrans-61.2-20-179.759.20000114.8G82S80-G82 VanDerWaalsContact C-N 3.29Å
81N96.3Very high96.7Very high126 Ų12645.8 Ų45.867%0.67424%0.243SC*.THydrogen-bonded Turntrans-90.95.3176.2-61-15.9000111.9N79 S83N79-N81 PolarHBondContact O-N 3.03Å; N79-N81 VanDerWaalsContact O-N 3.11Å; N79-N81 PolarHBondContact OD1-N 3.2Å; N81-S83 VanDerWaalsContact C-N 3.25Å; N81-S83 PolarHBondContact O-N 3.1Å
82G97.1Very high96.6Very high6 Ų650.8 Ų50.86%0.06227%0.266CS..  trans75.26.8-178.800000114.9A68 F69 N79 S80A68-G82 CarbonylContact C-O 3.57Å; A68-G82 WeakPolarHBondContact CA-O 3.47Å; A68-G82 WeakPolarHBondContact CB-O 3.49Å; F69-G82 PolarHBondContact N-O 3.25Å; F69-G82 WeakPolarHBondContact O-CA 3.49Å; N79-G82 WeakPolarHBondContact O-CA 3.48Å; N79-G82 PolarHBondContact O-N 3.48Å; N79-G82 PolarHBondContact OD1-N 3.38Å; S80-G82 VanDerWaalsContact C-N 3.29Å
83S97.5Very high96.6Very high47 Ų4744.6 Ų44.633%0.32924%0.242SC..BIsolated β-bridgetrans-67141.6176.3-54.90000109.9I78 N79 N81 L119I78-S83 VanDerWaalsContact CA-O 3.3Å; I78-S83 WeakPolarHBondContact CA-O 3.35Å; N79-S83 PolarHBondContact N-O 2.93Å; N79-S83 VanDerWaalsContact N-O 3.12Å; N79-S83 WeakPolarHBondContact OD1-CB 3.48Å; N79-S83 PolarHBondContact OD1-N 3.05Å; N81-S83 VanDerWaalsContact C-N 3.25Å; N81-S83 PolarHBondContact O-N 3.1Å; S83-L119 WeakPolarHBondContact O-CD1 3.4Å
84I97.7Very high96.6Very high7 Ų746.5 Ų46.54%0.03626%0.257CS..BIsolated β-bridgetrans-111.2131.8-175.5-49.2171.9000108.7L52 V67 F69 I78 L86 L89 I106 L109L52-I84 HydrophobicContact CD2-CD1 4.13Å; V67-I84 HydrophobicContact CG1-CD1 4.03Å; F69-I84 HydrophobicContact CD2-CD1 3.72Å; F69-I84 HydrophobicContact CD2-CG1 3.82Å; F69-I84 HydrophobicContact CE2-CD1 3.61Å; F69-I84 HydrophobicContact CE2-CG1 3.95Å; I78-I84 HydrophobicContact CG1-CG1 4.43Å; I78-I84 HydrophobicContact CG1-CG2 4.43Å; I84-L86 HydrophobicContact CG2-CB 3.88Å; I84-L86 PolarHBondContact O-N 3.39Å; I84-L89 HydrophobicContact CB-CD1 4.21Å; I84-L89 HydrophobicContact CD1-CD1 4.36Å; I84-I106 HydrophobicContact CD1-CD1 3.73Å; I84-I106 HydrophobicContact CD1-CG1 4.15Å; I84-L109 HydrophobicContact CG2-CD2 3.76Å
85C95.6Very high96.5Very high12 Ų1248 Ų488%0.08127%0.269CS..  trans-90.198.1162.4-163.20000108.7N77 D117 L119N77-C85 HydrophobicContact CB-CB 4.41Å; N77-C85 PolarHBondContact O-N 3.41Å; C85-D117 PolarHBondContact SG-OD2 3.44Å; C85-L119 HydrophobicContact CB-CD1 4.08Å; C85-L119 HydrophobicContact CB-CD2 3.82Å; C85-L119 HydrophobicContact CB-CG 3.63Å
86L95.2Very high96.5Very high20 Ų2051.2 Ų51.211%0.10530%0.296CS..  trans-141.4125.2174.8-175.764.6000106.9I84 I88 L89 I106 L109I84-L86 HydrophobicContact CG2-CB 3.88Å; I84-L86 PolarHBondContact O-N 3.39Å; L86-I88 VanDerWaalsContact C-N 3.32Å; L86-I88 HydrophobicContact CD1-CG1 4.42Å; L86-I88 HydrophobicContact CD2-CD1 3.95Å; L86-I88 HydrophobicContact CD2-CG1 3.61Å; L86-I88 HydrophobicContact CG-CD1 4.48Å; L86-I88 HydrophobicContact CG-CG1 3.63Å; L86-I88 PolarHBondContact O-N 2.84Å; L86-L89 HydrophobicContact CB-CD1 4.18Å; L86-L89 HydrophobicContact CB-CG 4.36Å; L86-L89 HydrophobicContact CD2-CD1 4.35Å; L86-L89 HydrophobicContact CD2-CG 4.35Å; L86-L89 WeakPolarHBondContact O-CB 3.46Å; L86-L89 PolarHBondContact O-N 3.41Å; L86-I106 HydrophobicContact CD2-CG1 3.82Å; L86-L109 HydrophobicContact CD1-CD2 4.49Å
87D94.5Very high96.5Very high84 Ų8452.7 Ų52.745%0.44930%0.304SS..G310 helixtrans-60.4-37.8-172.861.1-17.5000113.1L89 R90 S91 Q92D87-L89 PolarHBondContact O-N 2.74Å; D87-R90 CarbonylContact O-C 3.46Å; D87-R90 VanDerWaalsContact O-C 3.28Å; D87-R90 WeakPolarHBondContact O-CA 3.33Å; D87-R90 PolarHBondContact O-N 2.83Å; D87-S91 PolarHBondContact O-N 3.23Å; D87-S91 VanDerWaalsContact O-N 3.15Å; D87-Q92 HydrophobicContact CB-CB 4.22Å; D87-Q92 HydrophobicContact CB-CG 3.91Å; D87-Q92 PolarHBondContact O-N 3.13Å
88I95.9Very high96.4Very high22 Ų2254.4 Ų54.411%0.11331%0.314CS..G310 helixtrans-66-19.2176.962.2151.5000113L86 Q92 W93 L97 V102L86-I88 VanDerWaalsContact C-N 3.32Å; L86-I88 HydrophobicContact CD1-CG1 4.42Å; L86-I88 HydrophobicContact CD2-CD1 3.95Å; L86-I88 HydrophobicContact CD2-CG1 3.61Å; L86-I88 HydrophobicContact CG-CD1 4.48Å; L86-I88 HydrophobicContact CG-CG1 3.63Å; L86-I88 PolarHBondContact O-N 2.84Å; I88-Q92 HydrophobicContact CG2-CB 4.29Å; I88-W93 VanDerWaalsContact O-CA 3.3Å; I88-W93 WeakPolarHBondContact O-CA 3.46Å; I88-W93 VanDerWaalsContact O-CB 3.32Å; I88-W93 WeakPolarHBondContact O-CB 3.28Å; I88-W93 VanDerWaalsContact O-CE3 3.29Å; I88-L97 HydrophobicContact CB-CD1 3.85Å; I88-L97 HydrophobicContact CG2-CD1 4.1Å; I88-V102 HydrophobicContact CD1-CB 4.42Å; I88-V102 HydrophobicContact CD1-CG2 4.05Å
89L95.7Very high96.4Very high21 Ų2154.3 Ų54.311%0.1131%0.314CS..G310 helixtrans-85.81.8171.5-64.9176.7000112.4V67 I84 L86 D87 V102V67-L89 HydrophobicContact CB-CD1 4.11Å; V67-L89 HydrophobicContact CB-CD2 4.3Å; V67-L89 HydrophobicContact CG2-CD2 3.84Å; I84-L89 HydrophobicContact CB-CD1 4.21Å; I84-L89 HydrophobicContact CD1-CD1 4.36Å; L86-L89 HydrophobicContact CB-CD1 4.18Å; L86-L89 HydrophobicContact CB-CG 4.36Å; L86-L89 HydrophobicContact CD2-CD1 4.35Å; L86-L89 HydrophobicContact CD2-CG 4.35Å; L86-L89 WeakPolarHBondContact O-CB 3.46Å; L86-L89 PolarHBondContact O-N 3.41Å; D87-L89 PolarHBondContact O-N 2.74Å; L89-V102 HydrophobicContact CD2-CG1 3.73Å; L89-V102 HydrophobicContact CD2-CG2 4.3Å
90R93.8Very high96.4Very high145 Ų14553.5 Ų53.555%0.54731%0.311SS..THydrogen-bonded Turntrans-138.1-108-173.4-59.8-175.3-178.2-150.63111.1D87 W93D87-R90 CarbonylContact O-C 3.46Å; D87-R90 VanDerWaalsContact O-C 3.28Å; D87-R90 WeakPolarHBondContact O-CA 3.33Å; D87-R90 PolarHBondContact O-N 2.83Å; R90-W93 PolarHBondContact O-N 3.44Å
91S94.3Very high96.5Very high102 Ų10253 Ų5371%0.71329%0.294SS*.THydrogen-bonded Turntrans-72.1-28.3-171.349.30000113.3D87D87-S91 PolarHBondContact O-N 3.23Å; D87-S91 VanDerWaalsContact O-N 3.15Å
92Q96.9Very high96.6Very high121 Ų12147 Ų4757%0.56526%0.262SS*.THydrogen-bonded Turntrans-98.411.9-180-60.3-67.510.100112.7D87 I88 S94D87-Q92 HydrophobicContact CB-CB 4.22Å; D87-Q92 HydrophobicContact CB-CG 3.91Å; D87-Q92 PolarHBondContact O-N 3.13Å; I88-Q92 HydrophobicContact CG2-CB 4.29Å; Q92-S94 PolarHBondContact O-N 3.01Å
93W98Very high96.6Very high29 Ų2946.7 Ų46.711%0.1126%0.259CS..  trans-62.7132.9172.2177.9-101.3000110.3Y60 P61 P64 P65 I88 R90 L97 V102Y60-W93 HydrophobicContact CD2-CZ2 4.2Å; Y60-W93 AromaticContact CE2-CH2 3.66Å; Y60-W93 HydrophobicContact CE2-CH2 3.66Å; Y60-W93 AromaticContact CE2-CZ2 3.5Å; Y60-W93 HydrophobicContact CE2-CZ2 3.5Å; Y60-W93 VanDerWaalsContact CE2-CZ2 3.5Å; P61-W93 HydrophobicContact CB-CZ2 4.42Å; P61-W93 PolarHBondContact O-NE1 2.87Å; P64-W93 VanDerWaalsContact CA-CE2 3.5Å; P64-W93 HydrophobicContact CB-CB 3.96Å; P64-W93 HydrophobicContact CB-CD2 3.53Å; P64-W93 HydrophobicContact CB-CE3 3.84Å; P64-W93 HydrophobicContact CB-CG 3.56Å; P64-W93 HydrophobicContact CG-CB 4.18Å; P64-W93 HydrophobicContact CG-CG 4.07Å; P65-W93 VanDerWaalsContact CD-CH2 3.49Å; P65-W93 HydrophobicContact CG-CH2 4.29Å; P65-W93 HydrophobicContact CG-CZ3 4.33Å; I88-W93 VanDerWaalsContact O-CA 3.3Å; I88-W93 WeakPolarHBondContact O-CA 3.46Å; I88-W93 VanDerWaalsContact O-CB 3.32Å; I88-W93 WeakPolarHBondContact O-CB 3.28Å; I88-W93 VanDerWaalsContact O-CE3 3.29Å; R90-W93 PolarHBondContact O-N 3.44Å; W93-L97 HydrophobicContact CE3-CB 4.16Å; W93-L97 HydrophobicContact CE3-CD1 3.91Å; W93-L97 HydrophobicContact CH2-CB 4.13Å; W93-L97 HydrophobicContact CZ3-CB 3.8Å; W93-L97 HydrophobicContact CZ3-CD1 4.31Å; W93-V102 HydrophobicContact CZ3-CG2 3.82Å
94S97.5Very high96.6Very high54 Ų5448.1 Ų48.138%0.37826%0.263SS..  trans-130.6142.2172.3170.50000109.3Q92 A96 L97Q92-S94 PolarHBondContact O-N 3.01Å; S94-A96 PolarHBondContact O-N 3.18Å; S94-A96 PolarHBondContact OG-N 2.96Å; S94-L97 WeakPolarHBondContact O-CB 3.25Å; S94-L97 PolarHBondContact O-N 2.96Å
95P97Very high96.5Very high52 Ų5249.8 Ų49.834%0.33828%0.275SS..THydrogen-bonded Turntrans-54.7-16.5172.5-27.936.1000114.9R5 P61 F62R5-P95 PolarHBondContact NH1-O 3.44Å; R5-P95 PolarHBondContact NH2-O 2.88Å; P61-P95 HydrophobicContact CB-CB 4.29Å; P61-P95 HydrophobicContact CG-CB 4.07Å; P61-P95 WeakPolarHBondContact O-CA 3.47Å; F62-P95 HydrophobicContact CD1-CG 4.27Å
96A96.9Very high96.6Very high68 Ų6849.2 Ų49.256%0.56227%0.271SS*.THydrogen-bonded Turntrans-81.1-12.2175.200000114.2S94S94-A96 PolarHBondContact O-N 3.18Å; S94-A96 PolarHBondContact OG-N 2.96Å
97L97.7Very high96.7Very high31 Ų3148.9 Ų48.916%0.16227%0.27CS..  trans-75.4150.9171.8-64.8175.4000110.3R5 I88 W93 S94 K101R5-L97 PolarHBondContact NH2-O 3.37Å; I88-L97 HydrophobicContact CB-CD1 3.85Å; I88-L97 HydrophobicContact CG2-CD1 4.1Å; W93-L97 HydrophobicContact CE3-CB 4.16Å; W93-L97 HydrophobicContact CE3-CD1 3.91Å; W93-L97 HydrophobicContact CH2-CB 4.13Å; W93-L97 HydrophobicContact CZ3-CB 3.8Å; W93-L97 HydrophobicContact CZ3-CD1 4.31Å; S94-L97 WeakPolarHBondContact O-CB 3.25Å; S94-L97 PolarHBondContact O-N 2.96Å; L97-K101 HydrophobicContact CD2-CB 4.41Å; L97-K101 HydrophobicContact CD2-CD 3.99Å
98T96.9Very high96.7Very high36 Ų3648 Ų4822%0.22127%0.271CS..  trans-124.6163.8179.2610000109.6E9 S100 K101 V102E9-T98 HydrophobicContact CG-CG2 4.46Å; E9-T98 WeakPolarHBondContact OE2-CA 3.46Å; E9-T98 VanDerWaalsContact OE2-CB 3.24Å; E9-T98 WeakPolarHBondContact OE2-CB 3.47Å; T98-S100 PolarHBondContact O-N 3.31Å; T98-K101 PolarHBondContact O-N 3.45Å; T98-K101 VanDerWaalsContact O-N 3.09Å; T98-K101 PolarHBondContact OG1-N 3.27Å; T98-V102 WeakPolarHBondContact O-CG2 3.45Å; T98-V102 PolarHBondContact O-N 3.4Å
99I97.7Very high96.8Very high0 Ų047.7 Ų47.70%027%0.27CS..Hα-helixtrans-56.6-38.3172.7-63.6-54.4000111E9 I13 A23 W33 I54 F56 P65 K101 V102 L103E9-I99 PolarHBondContact OE2-N 3.44Å; I13-I99 HydrophobicContact CD1-CB 3.95Å; I13-I99 HydrophobicContact CD1-CG2 3.93Å; A23-I99 HydrophobicContact CB-CG2 4.33Å; W33-I99 HydrophobicContact CE3-CG2 4.3Å; W33-I99 HydrophobicContact CZ3-CB 4.25Å; W33-I99 HydrophobicContact CZ3-CG1 4.14Å; W33-I99 HydrophobicContact CZ3-CG2 4.13Å; I54-I99 HydrophobicContact CD1-CG2 3.82Å; I54-I99 HydrophobicContact CG2-CD1 3.92Å; F56-I99 HydrophobicContact CE1-CD1 3.63Å; F56-I99 HydrophobicContact CE1-CG1 3.65Å; F56-I99 HydrophobicContact CZ-CD1 3.88Å; F56-I99 HydrophobicContact CZ-CG1 3.68Å; P65-I99 HydrophobicContact CB-CD1 4.23Å; P65-I99 HydrophobicContact CG-CD1 3.74Å; I99-K101 VanDerWaalsContact C-N 3.34Å; I99-K101 PolarHBondContact O-N 3.49Å; I99-V102 WeakPolarHBondContact O-CB 3.17Å; I99-V102 PolarHBondContact O-N 3.37Å; I99-L103 HydrophobicContact CG2-CD1 3.91Å; I99-L103 HydrophobicContact CG2-CG 4.16Å; I99-L103 WeakPolarHBondContact O-CG 3.44Å; I99-L103 PolarHBondContact O-N 3Å
100S97.1Very high96.8Very high24 Ų2446.9 Ų46.917%0.16827%0.265CS..Hα-helixtrans-59.2-44.8175.4-46.70000112.5I13 T98 L103 L104I13-S100 WeakPolarHBondContact CG1-OG 3.44Å; T98-S100 PolarHBondContact O-N 3.31Å; S100-L103 PolarHBondContact O-N 3.46Å; S100-L104 VanDerWaalsContact O-CG 3.28Å; S100-L104 WeakPolarHBondContact O-CG 3.28Å; S100-L104 PolarHBondContact O-N 3.1Å
101K96.9Very high96.9Very high105 Ų10542.7 Ų42.746%0.45726%0.257SS..Hα-helixtrans-65.4-40.3176.6-70.5178.4-179.8175.70111.6L97 T98 I99 L104 S105L97-K101 HydrophobicContact CD2-CB 4.41Å; L97-K101 HydrophobicContact CD2-CD 3.99Å; T98-K101 PolarHBondContact O-N 3.45Å; T98-K101 VanDerWaalsContact O-N 3.09Å; T98-K101 PolarHBondContact OG1-N 3.27Å; I99-K101 VanDerWaalsContact C-N 3.34Å; I99-K101 PolarHBondContact O-N 3.49Å; K101-L104 PolarHBondContact O-N 3.41Å; K101-S105 WeakPolarHBondContact O-CB 3.49Å; K101-S105 PolarHBondContact O-N 2.88Å; K101-S105 PolarHBondContact O-OG 3.13Å; K101-S105 VanDerWaalsContact O-OG 3.1Å
102V97.9Very high96.9Very high0 Ų043.1 Ų43.10%025%0.252CS..Hα-helixtrans-58.9-48.6175.5169.70000111.1V67 I88 L89 W93 T98 I99 S105 I106V67-V102 HydrophobicContact CG2-CG1 4.18Å; I88-V102 HydrophobicContact CD1-CB 4.42Å; I88-V102 HydrophobicContact CD1-CG2 4.05Å; L89-V102 HydrophobicContact CD2-CG1 3.73Å; L89-V102 HydrophobicContact CD2-CG2 4.3Å; W93-V102 HydrophobicContact CZ3-CG2 3.82Å; T98-V102 WeakPolarHBondContact O-CG2 3.45Å; T98-V102 PolarHBondContact O-N 3.4Å; I99-V102 WeakPolarHBondContact O-CB 3.17Å; I99-V102 PolarHBondContact O-N 3.37Å; V102-S105 PolarHBondContact O-N 3.09Å; V102-I106 HydrophobicContact CG1-CD1 3.9Å; V102-I106 WeakPolarHBondContact O-CG1 3.33Å; V102-I106 PolarHBondContact O-N 3.34Å
103L98Very high96.9Very high0 Ų037.9 Ų37.90%023%0.228CC..Hα-helixtrans-64.2-42.4179.8-66.7173.8000111.8P18 C21 A23 A35 I37 I54 I99 S100 S105 I106 C107P18-L103 HydrophobicContact CG-CD1 4.39Å; C21-L103 HydrophobicContact CB-CB 4.15Å; C21-L103 HydrophobicContact CB-CD1 4.25Å; A23-L103 HydrophobicContact CB-CD1 3.97Å; A35-L103 HydrophobicContact CB-CD1 4.15Å; A35-L103 HydrophobicContact CB-CD2 3.7Å; I37-L103 HydrophobicContact CD1-CD2 4.19Å; I37-L103 HydrophobicContact CG1-CD2 4.37Å; I54-L103 HydrophobicContact CD1-CD2 4.46Å; I99-L103 HydrophobicContact CG2-CD1 3.91Å; I99-L103 HydrophobicContact CG2-CG 4.16Å; I99-L103 WeakPolarHBondContact O-CG 3.44Å; I99-L103 PolarHBondContact O-N 3Å; S100-L103 PolarHBondContact O-N 3.46Å; L103-S105 VanDerWaalsContact C-N 3.34Å; L103-S105 PolarHBondContact O-N 3.28Å; L103-I106 PolarHBondContact O-N 3.05Å; L103-C107 PolarHBondContact O-N 2.84Å; L103-C107 PolarHBondContact O-SG 3.38Å
104L96.6Very high96.7Very high78 Ų7839.8 Ų39.841%0.40824%0.24SC..Hα-helixtrans-61.2-41.2174.5-71.1171.4000112.2P18 S100 K101 I106 C107 S108P18-L104 HydrophobicContact CB-CD1 4.21Å; P18-L104 HydrophobicContact CB-CD2 3.82Å; P18-L104 HydrophobicContact CB-CG 3.77Å; S100-L104 VanDerWaalsContact O-CG 3.28Å; S100-L104 WeakPolarHBondContact O-CG 3.28Å; S100-L104 PolarHBondContact O-N 3.1Å; K101-L104 PolarHBondContact O-N 3.41Å; L104-I106 VanDerWaalsContact C-N 3.34Å; L104-C107 WeakPolarHBondContact O-CB 3.44Å; L104-C107 PolarHBondContact O-N 2.88Å; L104-S108 PolarHBondContact O-N 2.93Å
105S96.8Very high96.6Very high42 Ų4238.1 Ų38.129%0.29423%0.229SC..Hα-helixtrans-65.5-35.9175.2-65.10000112.4K101 V102 L103 S108 L109K101-S105 WeakPolarHBondContact O-CB 3.49Å; K101-S105 PolarHBondContact O-N 2.88Å; K101-S105 PolarHBondContact O-OG 3.13Å; K101-S105 VanDerWaalsContact O-OG 3.1Å; V102-S105 PolarHBondContact O-N 3.09Å; L103-S105 VanDerWaalsContact C-N 3.34Å; L103-S105 PolarHBondContact O-N 3.28Å; S105-S108 PolarHBondContact O-N 3.15Å; S105-L109 WeakPolarHBondContact O-CB 3.47Å; S105-L109 PolarHBondContact O-N 2.89Å
106I97.6Very high96.4Very high0 Ų042 Ų420%025%0.246CC..Hα-helixtrans-67.5-42.4173.5-65.1164.6000110.5I37 L52 V67 F69 I84 L86 V102 L103 L104 S108 L109 L110I37-I106 HydrophobicContact CD1-CB 3.92Å; I37-I106 HydrophobicContact CD1-CG2 3.51Å; L52-I106 HydrophobicContact CD2-CD1 4.04Å; L52-I106 HydrophobicContact CD2-CG2 4.42Å; V67-I106 HydrophobicContact CG1-CD1 3.88Å; F69-I106 HydrophobicContact CE2-CG2 3.82Å; F69-I106 HydrophobicContact CZ-CG2 3.73Å; I84-I106 HydrophobicContact CD1-CD1 3.73Å; I84-I106 HydrophobicContact CD1-CG1 4.15Å; L86-I106 HydrophobicContact CD2-CG1 3.82Å; V102-I106 HydrophobicContact CG1-CD1 3.9Å; V102-I106 WeakPolarHBondContact O-CG1 3.33Å; V102-I106 PolarHBondContact O-N 3.34Å; L103-I106 PolarHBondContact O-N 3.05Å; L104-I106 VanDerWaalsContact C-N 3.34Å; I106-S108 VanDerWaalsContact C-N 3.32Å; I106-S108 PolarHBondContact O-N 2.94Å; I106-L109 WeakPolarHBondContact O-CB 3.07Å; I106-L109 PolarHBondContact O-N 2.83Å; I106-L109 VanDerWaalsContact O-N 3.13Å; I106-L110 WeakPolarHBondContact O-CG 3.35Å; I106-L110 PolarHBondContact O-N 2.91Å
107C96.5Very high96.2Very high12 Ų1243 Ų438%0.08124%0.242CC..Hα-helixtrans-58.2-44.4173.4-75.40000112.2C21 I37 L103 L104 L109 L110 C111C21-C107 PolarHBondContact SG-SG 2.85Å; I37-C107 WeakPolarHBondContact CG2-SG 3.41Å; L103-C107 PolarHBondContact O-N 2.84Å; L103-C107 PolarHBondContact O-SG 3.38Å; L104-C107 WeakPolarHBondContact O-CB 3.44Å; L104-C107 PolarHBondContact O-N 2.88Å; C107-L109 VanDerWaalsContact C-N 3.29Å; C107-L109 PolarHBondContact O-N 3.16Å; C107-L110 WeakPolarHBondContact O-CB 3.39Å; C107-L110 PolarHBondContact O-N 2.69Å; C107-C111 PolarHBondContact O-N 3.45Å
108S95.8Very high96Very high67 Ų6743.2 Ų43.247%0.46925%0.245SC..Hα-helixtrans-60.4-41.4174.8-170.80000111.3L104 S105 I106 L110 C111 D112L104-S108 PolarHBondContact O-N 2.93Å; S105-S108 PolarHBondContact O-N 3.15Å; I106-S108 VanDerWaalsContact C-N 3.32Å; I106-S108 PolarHBondContact O-N 2.94Å; S108-L110 VanDerWaalsContact C-N 3.29Å; S108-L110 PolarHBondContact O-N 3.5Å; S108-C111 PolarHBondContact O-N 3.44Å; S108-C111 VanDerWaalsContact O-N 3.16Å; S108-D112 PolarHBondContact O-N 3.29Å
109L96.5Very high96Very high15 Ų1544 Ų448%0.07925%0.248CC..Hα-helixtrans-61.5-36.3176.9-176.167.3000112.1H75 N77 I84 L86 S105 I106 C107 C111 D112 P113H75-L109 PolarHBondContact NE2-O 3.38Å; N77-L109 HydrophobicContact CB-CD1 4.17Å; N77-L109 HydrophobicContact CB-CD2 4.02Å; N77-L109 HydrophobicContact CB-CG 4.41Å; I84-L109 HydrophobicContact CG2-CD2 3.76Å; L86-L109 HydrophobicContact CD1-CD2 4.49Å; S105-L109 WeakPolarHBondContact O-CB 3.47Å; S105-L109 PolarHBondContact O-N 2.89Å; I106-L109 WeakPolarHBondContact O-CB 3.07Å; I106-L109 PolarHBondContact O-N 2.83Å; I106-L109 VanDerWaalsContact O-N 3.13Å; C107-L109 VanDerWaalsContact C-N 3.29Å; C107-L109 PolarHBondContact O-N 3.16Å; L109-C111 VanDerWaalsContact C-N 3.33Å; L109-C111 PolarHBondContact O-N 2.92Å; L109-D112 CarbonylContact O-C 3.56Å; L109-D112 VanDerWaalsContact O-C 3.23Å; L109-D112 PolarHBondContact O-N 3.19Å; L109-P113 WeakPolarHBondContact O-CA 3.47Å
110L96.9Very high96Very high3 Ų345.5 Ų45.52%0.01626%0.257CS..Hα-helixtrans-64.5-36.5175.3-63.6-173000112.5I37 P40 Y45 F69 I73 I78 I106 C107 S108I37-L110 HydrophobicContact CG2-CD1 3.97Å; P40-L110 HydrophobicContact CG-CB 4.4Å; Y45-L110 HydrophobicContact CD2-CB 3.91Å; Y45-L110 HydrophobicContact CE2-CB 4.13Å; Y45-L110 HydrophobicContact CE2-CD2 4.39Å; Y45-L110 WeakPolarHBondContact CE2-O 3.28Å; F69-L110 HydrophobicContact CZ-CD2 4.25Å; I73-L110 HydrophobicContact CD1-CD1 4.46Å; I73-L110 HydrophobicContact CD1-CD2 3.5Å; I73-L110 VanDerWaalsContact CD1-CD2 3.5Å; I78-L110 HydrophobicContact CD1-CD2 3.9Å; I106-L110 WeakPolarHBondContact O-CG 3.35Å; I106-L110 PolarHBondContact O-N 2.91Å; C107-L110 WeakPolarHBondContact O-CB 3.39Å; C107-L110 PolarHBondContact O-N 2.69Å; S108-L110 VanDerWaalsContact C-N 3.29Å; S108-L110 PolarHBondContact O-N 3.5Å
111C94.8Very high96Very high57 Ų5748.8 Ų48.839%0.38528%0.278SS..Hα-helixtrans-75.2-42.4175.6-650000111.9P40 C107 S108 L109 P113P40-C111 WeakPolarHBondContact CB-SG 3.48Å; C107-C111 PolarHBondContact O-N 3.45Å; S108-C111 PolarHBondContact O-N 3.44Å; S108-C111 VanDerWaalsContact O-N 3.16Å; L109-C111 VanDerWaalsContact C-N 3.33Å; L109-C111 PolarHBondContact O-N 2.92Å; C111-P113 VanDerWaalsContact C-CD 3.46Å; C111-P113 VanDerWaalsContact O-CD 3.28Å; C111-P113 WeakPolarHBondContact O-CD 3.42Å
112D95.1Very high96.1Very high112 Ų11250 Ų5060%0.59929%0.286SS*.SBendtrans-122.977.1-173.7-59.8-59.9000110.9S108 L109S108-D112 PolarHBondContact O-N 3.29Å; L109-D112 CarbonylContact O-C 3.56Å; L109-D112 VanDerWaalsContact O-C 3.23Å; L109-D112 PolarHBondContact O-N 3.19Å
113P96.2Very high96.1Very high11 Ų1150.8 Ų50.87%0.07129%0.289CS..  trans-57.8147.4175.4-21.228.2000112H75 P76 L109 C111 P115 Y127H75-P113 WeakPolarHBondContact NE2-CG 3.48Å; P76-P113 HydrophobicContact CG-CB 3.45Å; P76-P113 VanDerWaalsContact CG-CB 3.45Å; P76-P113 HydrophobicContact CG-CG 4.37Å; L109-P113 WeakPolarHBondContact O-CA 3.47Å; C111-P113 VanDerWaalsContact C-CD 3.46Å; C111-P113 VanDerWaalsContact O-CD 3.28Å; C111-P113 WeakPolarHBondContact O-CD 3.42Å; P113-P115 WeakPolarHBondContact O-CD 3.47Å; P113-Y127 HydrophobicContact CB-CD2 4.49Å; P113-Y127 HydrophobicContact CB-CE1 4.46Å; P113-Y127 HydrophobicContact CB-CE2 4.08Å; P113-Y127 HydrophobicContact CG-CD2 4.23Å; P113-Y127 HydrophobicContact CG-CE2 3.6Å
114N95Very high96.1Very high68 Ų6851 Ų5136%0.36429%0.291SS..  trans-100.992173.51790.8000110.6N77 D116 D117N77-N114 PolarHBondContact ND2-O 2.96Å; N77-N114 PolarHBondContact OD1-N 2.89Å; N77-N114 PolarHBondContact OD1-O 2.88Å; N114-D116 PolarHBondContact O-N 3.46Å; N114-D116 WeakPolarHBondContact OD1-CB 3.2Å; N114-D116 PolarHBondContact OD1-N 3.02Å; N114-D117 PolarHBondContact O-N 3.42Å; N114-D117 PolarHBondContact OD1-N 2.83Å
115P94Very high96.1Very high20 Ų2054.2 Ų54.213%0.1330%0.298CS..THydrogen-bonded Turntrans-780.2-178.336.7-41.5000114P113 A124 Y127 K128P113-P115 WeakPolarHBondContact O-CD 3.47Å; P115-A124 HydrophobicContact CB-CB 4.16Å; P115-Y127 HydrophobicContact CB-CD1 3.76Å; P115-Y127 HydrophobicContact CB-CE1 4.31Å; P115-Y127 HydrophobicContact CG-CD1 3.76Å; P115-Y127 HydrophobicContact CG-CE1 3.83Å; P115-K128 HydrophobicContact CB-CD 3.98Å; P115-K128 HydrophobicContact CB-CG 3.84Å; P115-K128 HydrophobicContact CG-CD 4.3Å; P115-K128 HydrophobicContact CG-CG 4Å; P115-K128 WeakPolarHBondContact O-CE 3.36Å; P115-K128 PolarHBondContact O-NZ 3.18Å
116D93.5Very high96.2Very high132 Ų13253.1 Ų53.171%0.70629%0.289SS*.THydrogen-bonded Turntrans-89-21.5175.6-63.7-37.6000112.6N114 P118 K128N114-D116 PolarHBondContact O-N 3.46Å; N114-D116 WeakPolarHBondContact OD1-CB 3.2Å; N114-D116 PolarHBondContact OD1-N 3.02Å; D116-P118 VanDerWaalsContact C-CD 3.41Å; D116-K128 WeakPolarHBondContact OD1-CE 3.37Å; D116-K128 IonicContact OD1-NZ 2.69Å; D116-K128 PolarHBondContact OD1-NZ 3.24Å
117D92.4Very high96.2Very high90 Ų9054.2 Ų54.248%0.48129%0.293SS..SBendtrans-12763.6170.6-171.521.5000112.3N77 C85 N114N77-D117 PolarHBondContact ND2-O 3.27Å; C85-D117 PolarHBondContact SG-OD2 3.44Å; N114-D117 PolarHBondContact O-N 3.42Å; N114-D117 PolarHBondContact OD1-N 2.83Å
118P94.9Very high96.2Very high35 Ų3559.1 Ų59.123%0.22731%0.313CS..  trans-83.4142.5-175.334.7-35.7000112.9P76 D116 V120 A124P76-P118 HydrophobicContact CB-CB 4.3Å; P76-P118 CarbonylContact O-C 3.49Å; P76-P118 WeakPolarHBondContact O-CA 3.39Å; D116-P118 VanDerWaalsContact C-CD 3.41Å; P118-V120 VanDerWaalsContact C-N 3.33Å; P118-A124 HydrophobicContact CB-CB 3.42Å; P118-A124 VanDerWaalsContact CB-CB 3.42Å; P118-A124 HydrophobicContact CG-CB 3.66Å
119L96.3Very high96.3Very high52 Ų5260.6 Ų60.627%0.27232%0.319SS..SBendtrans-78.1-23.4163-66.3-174.9000112.2P76 N77 N79 S83 C85P76-L119 PolarHBondContact O-N 2.82Å; N77-L119 WeakPolarHBondContact O-CD1 3.5Å; N79-L119 HydrophobicContact CB-CB 4.17Å; N79-L119 HydrophobicContact CB-CD1 4.33Å; S83-L119 WeakPolarHBondContact O-CD1 3.4Å; C85-L119 HydrophobicContact CB-CD1 4.08Å; C85-L119 HydrophobicContact CB-CD2 3.82Å; C85-L119 HydrophobicContact CB-CG 3.63Å
120V97.7Very high96.4Very high33 Ų3363.3 Ų63.320%0.233%0.334CS..SBendtrans-125.187.8-180-165.60000109P76 I78 N79 P118 E122 I123 A124P76-V120 PolarHBondContact O-N 3.21Å; I78-V120 WeakPolarHBondContact O-CG2 3.47Å; N79-V120 HydrophobicContact CB-CG2 4.18Å; P118-V120 VanDerWaalsContact C-N 3.33Å; V120-E122 PolarHBondContact O-N 3.09Å; V120-E122 VanDerWaalsContact O-N 3.15Å; V120-I123 HydrophobicContact CB-CB 4.24Å; V120-I123 HydrophobicContact CB-CD1 3.99Å; V120-I123 HydrophobicContact CB-CG1 4.09Å; V120-I123 HydrophobicContact CG1-CB 4.19Å; V120-I123 HydrophobicContact CG1-CD1 3.73Å; V120-I123 HydrophobicContact CG1-CG1 3.61Å; V120-I123 HydrophobicContact CG2-CD1 4.36Å; V120-I123 PolarHBondContact O-N 3.25Å; V120-I123 VanDerWaalsContact O-N 3.13Å; V120-A124 PolarHBondContact O-N 3.31Å; V120-A124 VanDerWaalsContact O-N 3.1Å
121P97.6Very high96.4Very high93 Ų9368.9 Ų68.960%0.60435%0.354SS*.Hα-helixtrans-56.5-31.6-176.1-28.435.8000114.1A124 R125P121-A124 PolarHBondContact O-N 2.65Å; P121-R125 WeakPolarHBondContact O-CB 3.39Å; P121-R125 PolarHBondContact O-N 3.26Å
122E97.4Very high96.5Very high131 Ų13173.9 Ų73.961%0.61237%0.372SS*.Hα-helixtrans-63.6-48.2177-174.1-174.617000112.1V120 A124 R125 I126V120-E122 PolarHBondContact O-N 3.09Å; V120-E122 VanDerWaalsContact O-N 3.15Å; E122-A124 VanDerWaalsContact C-N 3.29Å; E122-A124 PolarHBondContact O-N 2.81Å; E122-R125 WeakPolarHBondContact O-CB 3.49Å; E122-R125 PolarHBondContact O-N 2.93Å; E122-I126 HydrophobicContact CG-CD1 4.49Å; E122-I126 WeakPolarHBondContact O-CG1 3.24Å; E122-I126 PolarHBondContact O-N 2.79Å; E122-I126 VanDerWaalsContact O-N 3.09Å
123I98Very high96.7Very high15 Ų1574.5 Ų74.58%0.07737%0.366CS..Hα-helixtrans-63.8-40.4177.1-60.1-179.1000109.6Y74 P76 V120 R125 I126 Y127 Y134Y74-I123 HydrophobicContact CD1-CD1 4.42Å; Y74-I123 HydrophobicContact CD1-CG2 4.12Å; Y74-I123 HydrophobicContact CD2-CD1 3.68Å; Y74-I123 HydrophobicContact CD2-CG1 4.24Å; Y74-I123 HydrophobicContact CE1-CB 4.47Å; Y74-I123 HydrophobicContact CE1-CD1 4.37Å; Y74-I123 HydrophobicContact CE1-CG1 4.19Å; Y74-I123 HydrophobicContact CE1-CG2 3.66Å; Y74-I123 HydrophobicContact CE2-CD1 3.61Å; Y74-I123 HydrophobicContact CE2-CG1 3.64Å; Y74-I123 HydrophobicContact CG-CD1 4.1Å; P76-I123 HydrophobicContact CB-CB 4.32Å; P76-I123 HydrophobicContact CB-CG2 4.02Å; P76-I123 HydrophobicContact CG-CG2 4.46Å; V120-I123 HydrophobicContact CB-CB 4.24Å; V120-I123 HydrophobicContact CB-CD1 3.99Å; V120-I123 HydrophobicContact CB-CG1 4.09Å; V120-I123 HydrophobicContact CG1-CB 4.19Å; V120-I123 HydrophobicContact CG1-CD1 3.73Å; V120-I123 HydrophobicContact CG1-CG1 3.61Å; V120-I123 HydrophobicContact CG2-CD1 4.36Å; V120-I123 PolarHBondContact O-N 3.25Å; V120-I123 VanDerWaalsContact O-N 3.13Å; I123-R125 VanDerWaalsContact C-N 3.33Å; I123-R125 PolarHBondContact O-N 3.43Å; I123-I126 PolarHBondContact O-N 3.14Å; I123-Y127 WeakPolarHBondContact O-CB 3.4Å; I123-Y127 PolarHBondContact O-N 3.23Å; I123-Y134 HydrophobicContact CG2-CD2 3.99Å; I123-Y134 HydrophobicContact CG2-CE2 3.67Å
124A97.8Very high96.8Very high4 Ų474.1 Ų74.13%0.03336%0.363CS..Hα-helixtrans-62.5-39.6177.700000112.5P76 P115 P118 V120 P121 E122 Y127 K128P76-A124 HydrophobicContact CB-CB 3.85Å; P115-A124 HydrophobicContact CB-CB 4.16Å; P118-A124 HydrophobicContact CB-CB 3.42Å; P118-A124 VanDerWaalsContact CB-CB 3.42Å; P118-A124 HydrophobicContact CG-CB 3.66Å; V120-A124 PolarHBondContact O-N 3.31Å; V120-A124 VanDerWaalsContact O-N 3.1Å; P121-A124 PolarHBondContact O-N 2.65Å; E122-A124 VanDerWaalsContact C-N 3.29Å; E122-A124 PolarHBondContact O-N 2.81Å; A124-Y127 PolarHBondContact O-N 2.93Å; A124-K128 WeakPolarHBondContact O-CB 3.39Å; A124-K128 WeakPolarHBondContact O-CG 3.4Å; A124-K128 PolarHBondContact O-N 3.33Å
125R98.1Very high96.9Very high146 Ų14673 Ų7355%0.55136%0.357SS*.Hα-helixtrans-61.2-50174-172.2-173.468.8840.3110.5P121 E122 I123 Y127 K128 T129P121-R125 WeakPolarHBondContact O-CB 3.39Å; P121-R125 PolarHBondContact O-N 3.26Å; E122-R125 WeakPolarHBondContact O-CB 3.49Å; E122-R125 PolarHBondContact O-N 2.93Å; I123-R125 VanDerWaalsContact C-N 3.33Å; I123-R125 PolarHBondContact O-N 3.43Å; R125-Y127 VanDerWaalsContact C-N 3.34Å; R125-Y127 PolarHBondContact O-N 3.39Å; R125-K128 PolarHBondContact O-N 3Å; R125-T129 HydrophobicContact CG-CG2 4.34Å; R125-T129 WeakPolarHBondContact O-CG2 3.45Å; R125-T129 PolarHBondContact O-N 2.77Å; R125-T129 PolarHBondContact O-OG1 2.93Å
126I98Very high97.1Very high20 Ų2076 Ų7610%0.10337%0.37CS..Hα-helixtrans-60.8-45178.1-62.6166.8000110.2Y74 E122 I123 K128 T129 D130 R133Y74-I126 WeakPolarHBondContact OH-CD1 3.34Å; E122-I126 HydrophobicContact CG-CD1 4.49Å; E122-I126 WeakPolarHBondContact O-CG1 3.24Å; E122-I126 PolarHBondContact O-N 2.79Å; E122-I126 VanDerWaalsContact O-N 3.09Å; I123-I126 PolarHBondContact O-N 3.14Å; I126-K128 PolarHBondContact O-N 2.91Å; I126-T129 PolarHBondContact O-N 2.87Å; I126-D130 CarbonylContact O-C 3.22Å; I126-D130 VanDerWaalsContact O-C 3.22Å; I126-D130 WeakPolarHBondContact O-CA 3.44Å; I126-D130 PolarHBondContact O-N 3.32Å; I126-R133 HydrophobicContact CG2-CB 4.3Å; I126-R133 HydrophobicContact CG2-CG 4.15Å
127Y97.7Very high97.3Very high23 Ų2371.1 Ų71.19%0.0934%0.343CS..Hα-helixtrans-56.4-37176.6179.9-94000113.4P113 P115 I123 A124 R125 R131 Y134P113-Y127 HydrophobicContact CB-CD2 4.49Å; P113-Y127 HydrophobicContact CB-CE1 4.46Å; P113-Y127 HydrophobicContact CB-CE2 4.08Å; P113-Y127 HydrophobicContact CG-CD2 4.23Å; P113-Y127 HydrophobicContact CG-CE2 3.6Å; P115-Y127 HydrophobicContact CB-CD1 3.76Å; P115-Y127 HydrophobicContact CB-CE1 4.31Å; P115-Y127 HydrophobicContact CG-CD1 3.76Å; P115-Y127 HydrophobicContact CG-CE1 3.83Å; I123-Y127 WeakPolarHBondContact O-CB 3.4Å; I123-Y127 PolarHBondContact O-N 3.23Å; A124-Y127 PolarHBondContact O-N 2.93Å; R125-Y127 VanDerWaalsContact C-N 3.34Å; R125-Y127 PolarHBondContact O-N 3.39Å; Y127-R131 PolarHBondContact O-NE 3.47Å; Y127-R131 VanDerWaalsContact OH-CZ 3.26Å; Y127-R131 PolarHBondContact OH-NH1 2.74Å; Y127-R131 VanDerWaalsContact OH-NH1 3.15Å; Y127-R131 PolarHBondContact OH-NH2 3.05Å; Y127-R131 VanDerWaalsContact OH-NH2 3.12Å; Y127-Y134 AromaticContact CD2-CD1 3.57Å; Y127-Y134 HydrophobicContact CD2-CD1 3.57Å; Y127-Y134 AromaticContact CD2-CD2 3.95Å; Y127-Y134 HydrophobicContact CD2-CD2 3.95Å; Y127-Y134 AromaticContact CD2-CE1 3.53Å; Y127-Y134 HydrophobicContact CD2-CE1 3.53Å; Y127-Y134 AromaticContact CD2-CE2 3.91Å; Y127-Y134 HydrophobicContact CD2-CE2 3.91Å; Y127-Y134 AromaticContact CD2-CG 3.77Å; Y127-Y134 HydrophobicContact CD2-CG 3.77Å; Y127-Y134 AromaticContact CD2-CZ 3.68Å; Y127-Y134 HydrophobicContact CE2-CD1 4.15Å; Y127-Y134 AromaticContact CE2-CE1 3.87Å; Y127-Y134 HydrophobicContact CE2-CE1 3.87Å; Y127-Y134 HydrophobicContact CG-CD2 4.45Å; Y127-Y134 HydrophobicContact CG-CG 4.49Å
128K97.2Very high97.6Very high115 Ų11566.9 Ų66.950%0.532%0.32SS..Hα-helixtrans-79-37.6177.7-76.6175.4162.5164.90113.2P115 D116 A124 R125 I126P115-K128 HydrophobicContact CB-CD 3.98Å; P115-K128 HydrophobicContact CB-CG 3.84Å; P115-K128 HydrophobicContact CG-CD 4.3Å; P115-K128 HydrophobicContact CG-CG 4Å; P115-K128 WeakPolarHBondContact O-CE 3.36Å; P115-K128 PolarHBondContact O-NZ 3.18Å; D116-K128 WeakPolarHBondContact OD1-CE 3.37Å; D116-K128 IonicContact OD1-NZ 2.69Å; D116-K128 PolarHBondContact OD1-NZ 3.24Å; A124-K128 WeakPolarHBondContact O-CB 3.39Å; A124-K128 WeakPolarHBondContact O-CG 3.4Å; A124-K128 PolarHBondContact O-N 3.33Å; R125-K128 PolarHBondContact O-N 3Å; I126-K128 PolarHBondContact O-N 2.91Å
129T97.7Very high97.8Very high97 Ų9771.3 Ų71.360%0.59533%0.333SS*.Hα-helixtrans-97.3-27.7-171.860.80000114.4R125 I126R125-T129 HydrophobicContact CG-CG2 4.34Å; R125-T129 WeakPolarHBondContact O-CG2 3.45Å; R125-T129 PolarHBondContact O-N 2.77Å; R125-T129 PolarHBondContact O-OG1 2.93Å; I126-T129 PolarHBondContact O-N 2.87Å
130D97.6Very high97.8Very high73 Ų7371.9 Ų71.939%0.3934%0.336SS..  trans-150.584.2-174.6-171.7-17.9000110.1I126 E132 R133 Y134I126-D130 CarbonylContact O-C 3.22Å; I126-D130 VanDerWaalsContact O-C 3.22Å; I126-D130 WeakPolarHBondContact O-CA 3.44Å; I126-D130 PolarHBondContact O-N 3.32Å; D130-E132 VanDerWaalsContact C-N 3.3Å; D130-E132 PolarHBondContact O-N 3.33Å; D130-E132 PolarHBondContact OD1-N 3.12Å; D130-R133 HydrophobicContact CB-CB 3.99Å; D130-R133 PolarHBondContact O-N 3.15Å; D130-R133 VanDerWaalsContact OD1-CB 3.26Å; D130-R133 WeakPolarHBondContact OD1-CB 3.39Å; D130-R133 PolarHBondContact OD1-N 2.78Å; D130-R133 WeakPolarHBondContact OD2-CB 3.25Å; D130-Y134 PolarHBondContact O-N 2.64Å
131R97Very high97.9Very high119 Ų11974.5 Ų74.545%0.44934%0.342SS..Hα-helixtrans-65.1-33.8-177.1-176.260.866.594.45.9112.4Y127 Y134 N135Y127-R131 PolarHBondContact O-NE 3.47Å; Y127-R131 VanDerWaalsContact OH-CZ 3.26Å; Y127-R131 PolarHBondContact OH-NH1 2.74Å; Y127-R131 VanDerWaalsContact OH-NH1 3.15Å; Y127-R131 PolarHBondContact OH-NH2 3.05Å; Y127-R131 VanDerWaalsContact OH-NH2 3.12Å; R131-Y134 PolarHBondContact O-N 3.39Å; R131-N135 WeakPolarHBondContact O-CB 3.37Å; R131-N135 VanDerWaalsContact O-CG 3.23Å; R131-N135 PolarHBondContact O-N 3.48Å; R131-N135 PolarHBondContact O-ND2 3.41Å
132E97.7Very high97.9Very high162 Ų16270.2 Ų70.276%0.75732%0.315SS*.Hα-helixtrans-67.1-46.1178.6-66.6-173.3167.900110.7D130 Y134 N135 Q136D130-E132 VanDerWaalsContact C-N 3.3Å; D130-E132 PolarHBondContact O-N 3.33Å; D130-E132 PolarHBondContact OD1-N 3.12Å; E132-Y134 VanDerWaalsContact C-N 3.34Å; E132-Y134 PolarHBondContact O-N 3.13Å; E132-N135 PolarHBondContact O-N 2.98Å; E132-Q136 PolarHBondContact O-N 2.88Å
133R98Very high97.9Very high125 Ų12570.4 Ų70.447%0.47232%0.315SS..Hα-helixtrans-62.5-41.9175.5-177.957.9174.8164.40.8112.2I126 D130 Q136 L137I126-R133 HydrophobicContact CG2-CB 4.3Å; I126-R133 HydrophobicContact CG2-CG 4.15Å; D130-R133 HydrophobicContact CB-CB 3.99Å; D130-R133 PolarHBondContact O-N 3.15Å; D130-R133 VanDerWaalsContact OD1-CB 3.26Å; D130-R133 WeakPolarHBondContact OD1-CB 3.39Å; D130-R133 PolarHBondContact OD1-N 2.78Å; D130-R133 WeakPolarHBondContact OD2-CB 3.25Å; R133-Q136 PolarHBondContact O-N 3.23Å; R133-L137 HydrophobicContact CG-CD1 4.07Å; R133-L137 WeakPolarHBondContact O-CG 3.44Å; R133-L137 PolarHBondContact O-N 3.28Å
134Y98.3Very high97.9Very high4 Ų476.7 Ų76.72%0.01634%0.342CS..Hα-helixtrans-56-52.6173.2170.2-95.1000111.2Y45 Y74 I123 Y127 D130 R131 E132 Q136 L137 A138Y45-Y134 PolarHBondContact OH-OH 3.46Å; Y74-Y134 HydrophobicContact CD1-CD2 4.3Å; Y74-Y134 HydrophobicContact CD1-CE2 4.16Å; Y74-Y134 AromaticContact CE1-CD2 3.86Å; Y74-Y134 HydrophobicContact CE1-CD2 3.86Å; Y74-Y134 HydrophobicContact CE1-CE2 4.11Å; I123-Y134 HydrophobicContact CG2-CD2 3.99Å; I123-Y134 HydrophobicContact CG2-CE2 3.67Å; Y127-Y134 AromaticContact CD2-CD1 3.57Å; Y127-Y134 HydrophobicContact CD2-CD1 3.57Å; Y127-Y134 AromaticContact CD2-CD2 3.95Å; Y127-Y134 HydrophobicContact CD2-CD2 3.95Å; Y127-Y134 AromaticContact CD2-CE1 3.53Å; Y127-Y134 HydrophobicContact CD2-CE1 3.53Å; Y127-Y134 AromaticContact CD2-CE2 3.91Å; Y127-Y134 HydrophobicContact CD2-CE2 3.91Å; Y127-Y134 AromaticContact CD2-CG 3.77Å; Y127-Y134 HydrophobicContact CD2-CG 3.77Å; Y127-Y134 AromaticContact CD2-CZ 3.68Å; Y127-Y134 HydrophobicContact CE2-CD1 4.15Å; Y127-Y134 AromaticContact CE2-CE1 3.87Å; Y127-Y134 HydrophobicContact CE2-CE1 3.87Å; Y127-Y134 HydrophobicContact CG-CD2 4.45Å; Y127-Y134 HydrophobicContact CG-CG 4.49Å; D130-Y134 PolarHBondContact O-N 2.64Å; R131-Y134 PolarHBondContact O-N 3.39Å; E132-Y134 VanDerWaalsContact C-N 3.34Å; E132-Y134 PolarHBondContact O-N 3.13Å; Y134-Q136 VanDerWaalsContact C-N 3.3Å; Y134-Q136 PolarHBondContact O-N 3.42Å; Y134-L137 PolarHBondContact O-N 3.42Å; Y134-A138 HydrophobicContact CE1-CB 4.48Å; Y134-A138 WeakPolarHBondContact O-CB 3.26Å; Y134-A138 PolarHBondContact O-N 3.02Å
135N98Very high97.9Very high45 Ų4580.1 Ų80.124%0.24136%0.355CS..Hα-helixtrans-60.9-40.3-178.4-74.9-19.9000111.5A44 R131 E132 R139A44-N135 HydrophobicContact CB-CB 4.49Å; R131-N135 WeakPolarHBondContact O-CB 3.37Å; R131-N135 VanDerWaalsContact O-CG 3.23Å; R131-N135 PolarHBondContact O-N 3.48Å; R131-N135 PolarHBondContact O-ND2 3.41Å; E132-N135 PolarHBondContact O-N 2.98Å; N135-R139 WeakPolarHBondContact O-CB 3.19Å; N135-R139 VanDerWaalsContact O-CG 3.24Å; N135-R139 WeakPolarHBondContact O-CG 3.33Å; N135-R139 PolarHBondContact O-N 3.39Å
136Q98.2Very high97.9Very high83 Ų8373.5 Ų73.539%0.38833%0.331SS..Hα-helixtrans-62.3-49.8175.9-17360.448.400111.5E132 R133 Y134 A138 R139 D140E132-Q136 PolarHBondContact O-N 2.88Å; R133-Q136 PolarHBondContact O-N 3.23Å; Y134-Q136 VanDerWaalsContact C-N 3.3Å; Y134-Q136 PolarHBondContact O-N 3.42Å; Q136-A138 VanDerWaalsContact C-N 3.34Å; Q136-A138 PolarHBondContact O-N 3.23Å; Q136-R139 PolarHBondContact O-N 3.37Å; Q136-D140 PolarHBondContact NE2-OD1 2.97Å; Q136-D140 PolarHBondContact O-N 2.9Å
137L98.2Very high97.7Very high29 Ų2980.8 Ų80.815%0.15237%0.367CS..Hα-helixtrans-62.3-41.4179.4-71.5171.4000112.1Y74 R133 Y134 D140 W141Y74-L137 HydrophobicContact CD1-CB 4.07Å; Y74-L137 HydrophobicContact CE1-CB 3.76Å; Y74-L137 HydrophobicContact CE1-CD1 4.23Å; Y74-L137 WeakPolarHBondContact OH-CD1 3.17Å; R133-L137 HydrophobicContact CG-CD1 4.07Å; R133-L137 WeakPolarHBondContact O-CG 3.44Å; R133-L137 PolarHBondContact O-N 3.28Å; Y134-L137 PolarHBondContact O-N 3.42Å; L137-D140 PolarHBondContact O-N 2.96Å; L137-W141 PolarHBondContact O-N 3.25Å
138A98.3Very high97.7Very high0 Ų083.7 Ų83.70%038%0.381CS..Hα-helixtrans-64.7-39.3176.800000112.3A44 Y45 Y74 Y134 Q136 W141 T142A44-A138 HydrophobicContact CB-CB 3.53Å; Y45-A138 HydrophobicContact CE1-CB 4.11Å; Y74-A138 HydrophobicContact CD1-CB 4.17Å; Y134-A138 HydrophobicContact CE1-CB 4.48Å; Y134-A138 WeakPolarHBondContact O-CB 3.26Å; Y134-A138 PolarHBondContact O-N 3.02Å; Q136-A138 VanDerWaalsContact C-N 3.34Å; Q136-A138 PolarHBondContact O-N 3.23Å; A138-W141 PolarHBondContact O-N 2.88Å; A138-T142 WeakPolarHBondContact O-CB 3.24Å; A138-T142 PolarHBondContact O-N 3.38Å; A138-T142 PolarHBondContact O-OG1 3.25Å
139R98.2Very high97.7Very high128 Ų12882.1 Ų82.148%0.48338%0.375SS..Hα-helixtrans-64.8-45.8172.9-73.6172.8-169.5151.90.8112A44 N135 Q136 W141 T142 Q143A44-R139 HydrophobicContact CB-CG 4.11Å; A44-R139 WeakPolarHBondContact O-CA 3.25Å; A44-R139 WeakPolarHBondContact O-CG 3.49Å; N135-R139 WeakPolarHBondContact O-CB 3.19Å; N135-R139 VanDerWaalsContact O-CG 3.24Å; N135-R139 WeakPolarHBondContact O-CG 3.33Å; N135-R139 PolarHBondContact O-N 3.39Å; Q136-R139 PolarHBondContact O-N 3.37Å; R139-W141 VanDerWaalsContact C-N 3.26Å; R139-W141 PolarHBondContact O-N 3.34Å; R139-T142 WeakPolarHBondContact O-CB 3.42Å; R139-T142 PolarHBondContact O-N 3.15Å; R139-T142 VanDerWaalsContact O-N 3.14Å; R139-Q143 PolarHBondContact O-N 3.45Å
140D98.3Very high97.7Very high65 Ų6581.2 Ų81.235%0.34836%0.363SS..Hα-helixtrans-58.7-41.3178.3-65-15000111Q136 L137 K144Q136-D140 PolarHBondContact NE2-OD1 2.97Å; Q136-D140 PolarHBondContact O-N 2.9Å; L137-D140 PolarHBondContact O-N 2.96Å; D140-K144 VanDerWaalsContact O-CB 3.25Å; D140-K144 WeakPolarHBondContact O-CB 3.36Å; D140-K144 PolarHBondContact O-N 3.36Å
141W98.3Very high97.7Very high87 Ų8781.7 Ų81.733%0.3336%0.361SS..Hα-helixtrans-69-41.1175.9-85.660.6000112.8R72 Y74 L137 A138 R139 K144 Y145R72-W141 HydrophobicContact CB-CE3 4.4Å; R72-W141 HydrophobicContact CB-CZ3 4.18Å; Y74-W141 HydrophobicContact CD2-CD2 4.24Å; Y74-W141 AromaticContact CD2-CE2 3.92Å; Y74-W141 HydrophobicContact CD2-CG 4.48Å; Y74-W141 HydrophobicContact CD2-CZ2 4.25Å; Y74-W141 AromaticContact CD2-NE1 3.96Å; Y74-W141 HydrophobicContact CG-CD2 4.45Å; Y74-W141 HydrophobicContact CG-CG 4.38Å; L137-W141 PolarHBondContact O-N 3.25Å; A138-W141 PolarHBondContact O-N 2.88Å; R139-W141 VanDerWaalsContact C-N 3.26Å; R139-W141 PolarHBondContact O-N 3.34Å; W141-K144 PolarHBondContact O-N 3.27Å; W141-Y145 HydrophobicContact CB-CD2 4.27Å; W141-Y145 HydrophobicContact CD2-CD2 4.04Å; W141-Y145 AromaticContact CD2-CE2 3.71Å; W141-Y145 HydrophobicContact CD2-CE2 3.71Å; W141-Y145 AromaticContact CE3-CD2 3.72Å; W141-Y145 HydrophobicContact CE3-CD2 3.72Å; W141-Y145 AromaticContact CE3-CE2 3.6Å; W141-Y145 HydrophobicContact CE3-CE2 3.6Å; W141-Y145 HydrophobicContact CG-CD2 4.29Å; W141-Y145 HydrophobicContact CG-CE2 4.16Å; W141-Y145 HydrophobicContact CZ3-CD2 4.44Å; W141-Y145 HydrophobicContact CZ3-CE2 4.08Å; W141-Y145 WeakPolarHBondContact O-CD2 3.43Å; W141-Y145 PolarHBondContact O-N 2.99Å
142T98.4Very high97.7Very high4 Ų479.4 Ų79.43%0.02536%0.356CS..Hα-helixtrans-59-49.3176-61.50000110.2A44 Y45 F50 A138 R139 K144 A146 M147A44-T142 PolarHBondContact O-OG1 2.83Å; Y45-T142 WeakPolarHBondContact CD1-OG1 3.37Å; Y45-T142 WeakPolarHBondContact O-CG2 3.39Å; F50-T142 HydrophobicContact CZ-CG2 4Å; A138-T142 WeakPolarHBondContact O-CB 3.24Å; A138-T142 PolarHBondContact O-N 3.38Å; A138-T142 PolarHBondContact O-OG1 3.25Å; R139-T142 WeakPolarHBondContact O-CB 3.42Å; R139-T142 PolarHBondContact O-N 3.15Å; R139-T142 VanDerWaalsContact O-N 3.14Å; T142-K144 VanDerWaalsContact C-N 3.28Å; T142-K144 PolarHBondContact O-N 2.8Å; T142-A146 HydrophobicContact CG2-CB 4.39Å; T142-A146 CarbonylContact O-C 3.54Å; T142-A146 WeakPolarHBondContact O-CA 3.4Å; T142-A146 WeakPolarHBondContact O-CB 3.43Å; T142-A146 PolarHBondContact O-N 3.13Å; T142-M147 PolarHBondContact O-N 2.91Å
143Q97.9Very high97.7Very high134 Ų13473.9 Ų73.963%0.62633%0.329SS*.Hα-helixtrans-61.5-36.5177.4-172.1178.213.200112.6R139 M147R139-Q143 PolarHBondContact O-N 3.45Å; Q143-M147 HydrophobicContact CB-SD 4.16Å; Q143-M147 HydrophobicContact CG-SD 4.24Å
144K98Very high97.7Very high148 Ų14870.2 Ų70.264%0.64332%0.319SS*.Hα-helixtrans-79-34.2-176.1-176.2172.8180-176.90114.1D140 W141 T142D140-K144 VanDerWaalsContact O-CB 3.25Å; D140-K144 WeakPolarHBondContact O-CB 3.36Å; D140-K144 PolarHBondContact O-N 3.36Å; W141-K144 PolarHBondContact O-N 3.27Å; T142-K144 VanDerWaalsContact C-N 3.28Å; T142-K144 PolarHBondContact O-N 2.8Å
145Y97.8Very high97.7Very high75 Ų7575.3 Ų75.329%0.29434%0.342SS..Hα-helixtrans-121.3-14.6-167.6-59.3-63.1000114.6T71 R72 W141T71-Y145 WeakPolarHBondContact CG2-O 3.38Å; R72-Y145 HydrophobicContact CB-CD1 4.33Å; R72-Y145 HydrophobicContact CB-CD2 4Å; R72-Y145 HydrophobicContact CB-CG 3.89Å; W141-Y145 HydrophobicContact CB-CD2 4.27Å; W141-Y145 HydrophobicContact CD2-CD2 4.04Å; W141-Y145 AromaticContact CD2-CE2 3.71Å; W141-Y145 HydrophobicContact CD2-CE2 3.71Å; W141-Y145 AromaticContact CE3-CD2 3.72Å; W141-Y145 HydrophobicContact CE3-CD2 3.72Å; W141-Y145 AromaticContact CE3-CE2 3.6Å; W141-Y145 HydrophobicContact CE3-CE2 3.6Å; W141-Y145 HydrophobicContact CG-CD2 4.29Å; W141-Y145 HydrophobicContact CG-CE2 4.16Å; W141-Y145 HydrophobicContact CZ3-CD2 4.44Å; W141-Y145 HydrophobicContact CZ3-CE2 4.08Å; W141-Y145 WeakPolarHBondContact O-CD2 3.43Å; W141-Y145 PolarHBondContact O-N 2.99Å
146A97.3Very high97.7Very high7 Ų777.8 Ų77.86%0.05835%0.35CS..THydrogen-bonded Turntrans-126.8-0-172.400000113.9G48 V49 F50 T71 T142G48-A146 CarbonylContact C-O 3.57Å; G48-A146 WeakPolarHBondContact CA-O 3.37Å; V49-A146 PolarHBondContact N-O 3.43Å; F50-A146 HydrophobicContact CD1-CB 4Å; F50-A146 HydrophobicContact CE1-CB 3.59Å; F50-A146 HydrophobicContact CE2-CB 4.29Å; F50-A146 HydrophobicContact CZ-CB 3.75Å; T71-A146 HydrophobicContact CG2-CB 3.85Å; T142-A146 HydrophobicContact CG2-CB 4.39Å; T142-A146 CarbonylContact O-C 3.54Å; T142-A146 WeakPolarHBondContact O-CA 3.4Å; T142-A146 WeakPolarHBondContact O-CB 3.43Å; T142-A146 PolarHBondContact O-N 3.13Å
147M93Very high97.6Very high174 Ų17477.4 Ų77.486%0.85735%0.347SS*.  trans-111.60177.7-66.2-174.473.800112.3T142 Q143T142-M147 PolarHBondContact O-N 2.91Å; Q143-M147 HydrophobicContact CB-SD 4.16Å; Q143-M147 HydrophobicContact CG-SD 4.24Å

Retrieved 147 of 147 residues in 80.8 ms (Link to these results)

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