A0A077ZNK7_TRITR Loading...

thioredoxin-dependent peroxiredoxin

Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively.

AlphaFold DB , UniProt , Accession A0A077ZNK7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 198 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
1M36.7Very low80.3Confident237 Ų23795 Ų95100%1.16755%0.552SS**  0122.20-68.9-175.8-79.600106.9S3M1-S3 PolarHBondContact O-N 2.92Å
2A43.5Very low81.8Confident104 Ų10488 Ų8886%0.8651%0.513SS*.PPolyproline II helixtrans-58.4124.1171.600000107.4Q4A2-Q4 PolarHBondContact O-N 3.24Å
3S57.1Low83Confident59 Ų5982.2 Ų82.241%0.41348%0.48SS..PPolyproline II helixtrans-59.2125.4178.662.20000107.9M1 V5M1-S3 PolarHBondContact O-N 2.92Å; S3-V5 PolarHBondContact O-N 3.32Å; S3-V5 VanDerWaalsContact O-N 3.08Å
4Q68Low84.1Confident123 Ų12384 Ų8458%0.57549%0.487SS*.PPolyproline II helixtrans-54.6117.6177.2-174.3175.95.200108.7A2A2-Q4 PolarHBondContact O-N 3.24Å
5V90Very high85Confident81 Ų8179 Ų7949%0.49146%0.457SS..PPolyproline II helixtrans-82.8143174.9-1800000107.9S3 E7 S114S3-V5 PolarHBondContact O-N 3.32Å; S3-V5 VanDerWaalsContact O-N 3.08Å; V5-E7 PolarHBondContact O-N 2.89Å; V5-S114 CarbonylContact C-O 3.49Å; V5-S114 VanDerWaalsContact CA-O 3.3Å; V5-S114 WeakPolarHBondContact CA-O 3.26Å
6A97.6Very high85.8Confident14 Ų1481.3 Ų81.312%0.11646%0.462CS..PPolyproline II helixtrans-46.7125.317500000112.5P13 S114 Y115 F130 L138A6-P13 HydrophobicContact CB-CG 3.96Å; A6-S114 PolarHBondContact N-O 3.33Å; A6-Y115 HydrophobicContact CB-CD1 4.14Å; A6-F130 HydrophobicContact CB-CD1 4.34Å; A6-F130 HydrophobicContact CB-CE1 3.86Å; A6-L138 HydrophobicContact CB-CD2 3.74Å
7E97.8Very high86.6Confident103 Ų10376.9 Ų76.948%0.48144%0.439SS..  trans-133.8130.8-178.2-172.7-171.6151.600109.7V5 G9 K10V5-E7 PolarHBondContact O-N 2.89Å; E7-G9 PolarHBondContact O-N 3.4Å; E7-K10 HydrophobicContact CB-CB 4.23Å; E7-K10 HydrophobicContact CB-CG 3.81Å; E7-K10 HydrophobicContact CG-CG 3.87Å; E7-K10 WeakPolarHBondContact O-CB 3.5Å; E7-K10 PolarHBondContact O-N 3.2Å; E7-K10 WeakPolarHBondContact OE1-CE 3.46Å
8I98.4Very high87.3Confident99 Ų9974.6 Ų74.651%0.50843%0.426SS..THydrogen-bonded Turntrans-61.9137179.3-66.5178.9000110.1K10 I141I8-K10 PolarHBondContact O-N 3.41Å; I8-I141 HydrophobicContact CD1-CD1 4.41Å; I8-I141 HydrophobicContact CD1-CG1 4.25Å; I8-I141 HydrophobicContact CG1-CD1 3.93Å; I8-I141 HydrophobicContact CG1-CG1 3.98Å
9G98Very high87.9Confident51 Ų5170.6 Ų70.653%0.52640%0.403SS..THydrogen-bonded Turntrans79.70.4-178.700000114.3E7 L138E7-G9 PolarHBondContact O-N 3.4Å; G9-L138 PolarHBondContact N-O 3.48Å
10K98Very high88.4Confident92 Ų9267.2 Ų67.240%0.438%0.384SS..SBendtrans-105.2162.1171.5-55.1-57-177.4-177.30110.7E7 I8 A12 I137 L138E7-K10 HydrophobicContact CB-CB 4.23Å; E7-K10 HydrophobicContact CB-CG 3.81Å; E7-K10 HydrophobicContact CG-CG 3.87Å; E7-K10 WeakPolarHBondContact O-CB 3.5Å; E7-K10 PolarHBondContact O-N 3.2Å; E7-K10 WeakPolarHBondContact OE1-CE 3.46Å; I8-K10 PolarHBondContact O-N 3.41Å; K10-A12 PolarHBondContact O-N 3.06Å; K10-I137 WeakPolarHBondContact O-CA 3.45Å; K10-L138 PolarHBondContact O-N 3.15Å
11P97.9Very high88.9Confident82 Ų8265.3 Ų65.353%0.53237%0.374SS..BIsolated β-bridgetrans-51.5131.9166.3-25.835.5000110.6G136 I137P11-G136 WeakPolarHBondContact CA-O 3.26Å; P11-I137 HydrophobicContact CG-CD1 4.07Å
12A98.4Very high91.7Very high11 Ų1160.2 Ų60.29%0.09135%0.351CS..PPolyproline II helixtrans-63143.5175.400000110K10 D14 L30 I132 G136 L138K10-A12 PolarHBondContact O-N 3.06Å; A12-D14 PolarHBondContact O-N 2.82Å; A12-L30 HydrophobicContact CB-CD2 4.05Å; A12-I132 HydrophobicContact CB-CB 4.47Å; A12-I132 HydrophobicContact CB-CD1 3.6Å; A12-I132 HydrophobicContact CB-CG1 3.77Å; A12-I132 HydrophobicContact CB-CG2 3.86Å; A12-G136 PolarHBondContact N-O 3.36Å; A12-L138 HydrophobicContact CB-CB 4.31Å
13P98.1Very high94.3Very high12 Ų1259.5 Ų59.58%0.07833%0.333CS..PPolyproline II helixtrans-56126.7176.9-23.532.5000111.1A6 S114 Y115A6-P13 HydrophobicContact CB-CG 3.96Å; P13-S114 WeakPolarHBondContact CG-O 3.4Å; P13-Y115 HydrophobicContact CB-CD2 4.28Å; P13-Y115 HydrophobicContact CB-CE2 3.88Å; P13-Y115 HydrophobicContact CG-CD2 4.47Å; P13-Y115 HydrophobicContact CG-CE2 4.29Å; P13-Y115 VanDerWaalsContact O-CE2 3.3Å; P13-Y115 WeakPolarHBondContact O-CE2 3.26Å; P13-Y115 PolarHBondContact O-OH 3.47Å
14D97.7Very high96.2Very high108 Ų10859.3 Ų59.358%0.57834%0.335SS*.PPolyproline II helixtrans-66.4151.9179.8-165.323.6000111A12A12-D14 PolarHBondContact O-N 2.82Å
15F98.1Very high97.7Very high9 Ų957.7 Ų57.74%0.03933%0.326CS..  trans-150153.1175.763.2-101.4000111.5V28 A29 L30 L40 L73 L104 I111 Y115F15-V28 HydrophobicContact CE2-CG1 4.46Å; F15-A29 CarbonylContact O-C 3.57Å; F15-A29 WeakPolarHBondContact O-CA 3.43Å; F15-A29 WeakPolarHBondContact O-CB 3.22Å; F15-L30 HydrophobicContact CD1-CB 3.86Å; F15-L30 HydrophobicContact CD1-CD2 4.31Å; F15-L30 HydrophobicContact CD2-CB 4.39Å; F15-L30 HydrophobicContact CE1-CB 3.6Å; F15-L30 HydrophobicContact CE1-CD1 3.81Å; F15-L30 HydrophobicContact CE1-CD2 4.08Å; F15-L30 HydrophobicContact CE1-CG 4.02Å; F15-L30 HydrophobicContact CE2-CB 4.14Å; F15-L30 HydrophobicContact CG-CB 4.25Å; F15-L30 HydrophobicContact CZ-CB 3.75Å; F15-L30 HydrophobicContact CZ-CD1 3.98Å; F15-L30 HydrophobicContact CZ-CG 4.38Å; F15-L30 PolarHBondContact O-N 3.34Å; F15-L40 HydrophobicContact CD1-CD2 4.32Å; F15-L40 HydrophobicContact CE1-CD2 3.77Å; F15-L40 HydrophobicContact CZ-CD2 4.44Å; F15-L73 HydrophobicContact CE2-CD1 4.29Å; F15-L73 HydrophobicContact CZ-CD1 3.78Å; F15-L104 HydrophobicContact CD2-CD2 3.9Å; F15-L104 HydrophobicContact CE2-CD2 3.53Å; F15-L104 HydrophobicContact CZ-CD2 4.32Å; F15-I111 HydrophobicContact CB-CD1 3.85Å; F15-I111 HydrophobicContact CB-CG1 3.93Å; F15-I111 HydrophobicContact CB-CG2 3.99Å; F15-I111 HydrophobicContact CD1-CG2 4.4Å; F15-I111 HydrophobicContact CG-CD1 4.39Å; F15-I111 HydrophobicContact CG-CG2 4.28Å; F15-Y115 AromaticContact CD1-CE2 3.94Å; F15-Y115 HydrophobicContact CD1-CE2 3.94Å
16E98.2Very high98.1Very high115 Ų11559.4 Ų59.454%0.53732%0.324SS..EExtended strand (participates in β ladder)trans-141128.7167.3-176.2164.3161.900107.5V28 A29 K31E16-V28 CarbonylContact C-O 3.58Å; E16-V28 WeakPolarHBondContact CA-O 3.26Å; E16-A29 HydrophobicContact CB-CB 3.99Å; E16-A29 HydrophobicContact CG-CB 3.98Å; E16-K31 IonicContact OE2-NZ 3.73Å; E16-K31 PolarHBondContact OE2-NZ 2.83Å; E16-K31 VanDerWaalsContact OE2-NZ 3.15Å
17A98.5Very high98.1Very high8 Ų863.5 Ų63.57%0.06634%0.341CS..EExtended strand (participates in β ladder)trans-150.1153.1-177.800000112.5A19 Q27 V28 L104 I111A17-A19 PolarHBondContact O-N 3.18Å; A17-Q27 PolarHBondContact O-OE1 2.64Å; A17-V28 PolarHBondContact N-O 3.43Å; A17-V28 PolarHBondContact O-N 2.66Å; A17-L104 HydrophobicContact CB-CB 4.42Å; A17-L104 HydrophobicContact CB-CD2 4.38Å; A17-I111 HydrophobicContact CB-CD1 3.68Å
18T98.8Very high98.2Very high34 Ų3458.6 Ų58.621%0.20932%0.318CS..EExtended strand (participates in β ladder)trans-65.8129.7163.9-52.60000108.7F25 Q27 E80 A105T18-F25 HydrophobicContact CG2-CB 4.19Å; T18-Q27 PolarHBondContact OG1-NE2 3.18Å; T18-E80 HydrophobicContact CG2-CB 3.81Å; T18-E80 HydrophobicContact CG2-CG 3.76Å; T18-A105 WeakPolarHBondContact O-CB 3.42Å; T18-A105 PolarHBondContact O-N 2.83Å
19A98.9Very high98.2Very high0 Ų054.2 Ų54.20%030%0.296CS..EExtended strand (participates in β ladder)trans-125.8153.7174.800000110.7A17 V21 F25 R26 V28 P102 I103 L104A17-A19 PolarHBondContact O-N 3.18Å; A19-V21 HydrophobicContact CB-CG2 4.15Å; A19-F25 WeakPolarHBondContact O-CA 3.42Å; A19-R26 PolarHBondContact N-O 3.29Å; A19-R26 PolarHBondContact O-N 3.01Å; A19-V28 HydrophobicContact CB-CB 4.14Å; A19-V28 HydrophobicContact CB-CG2 3.76Å; A19-P102 HydrophobicContact CB-CB 4.4Å; A19-I103 CarbonylContact C-O 3.51Å; A19-I103 WeakPolarHBondContact CA-O 3.47Å; A19-I103 WeakPolarHBondContact CB-O 3.39Å; A19-L104 HydrophobicContact CB-CG 4.11Å
20V98.8Very high98.2Very high2 Ų252.7 Ų52.71%0.01228%0.276CS..EExtended strand (participates in β ladder)trans-86.7118.2163.3-170.80000108.4A24 F25 E80 H83 L84 I87 I103V20-A24 WeakPolarHBondContact CA-O 3.44Å; V20-F25 HydrophobicContact CG2-CD1 4.07Å; V20-F25 HydrophobicContact CG2-CE1 4.03Å; V20-E80 HydrophobicContact CG2-CB 4.35Å; V20-E80 WeakPolarHBondContact CG2-O 3.44Å; V20-H83 HydrophobicContact CG2-CB 3.64Å; V20-L84 HydrophobicContact CG1-CD1 4.1Å; V20-L84 HydrophobicContact CG2-CB 4.24Å; V20-I87 HydrophobicContact CB-CD1 3.85Å; V20-I87 HydrophobicContact CG1-CD1 3.53Å; V20-I103 PolarHBondContact N-O 2.99Å; V20-I103 PolarHBondContact O-N 3.3Å
21V98.3Very high98.1Very high28 Ų2854.6 Ų54.617%0.1728%0.284CS..EExtended strand (participates in β ladder)trans-129.6121.4177.4-175.10000107.6A19 N23 A24 R26 V28 P102A19-V21 HydrophobicContact CB-CG2 4.15Å; V21-N23 VanDerWaalsContact C-N 3.3Å; V21-N23 PolarHBondContact O-N 3.19Å; V21-A24 PolarHBondContact N-O 3.4Å; V21-A24 PolarHBondContact O-N 2.76Å; V21-A24 VanDerWaalsContact O-O 3.13Å; V21-R26 HydrophobicContact CB-CB 4.37Å; V21-R26 HydrophobicContact CG2-CB 4.16Å; V21-V28 HydrophobicContact CG2-CG2 4.27Å; V21-P102 HydrophobicContact CG2-CB 3.87Å; V21-P102 HydrophobicContact CG2-CG 4.08Å
22N96.5Very high98.1Very high129 Ų12954.2 Ų54.269%0.6928%0.275SS*.THydrogen-bonded Turntrans50.347.3-178-61.6-36.6000113.3A24N22-A24 PolarHBondContact O-N 3Å
23N96.3Very high98.1Very high89 Ų8954.4 Ų54.448%0.47627%0.274SS..THydrogen-bonded Turntrans61.913.3-177.5-57.2-34000115.7V21 L84 I87V21-N23 VanDerWaalsContact C-N 3.3Å; V21-N23 PolarHBondContact O-N 3.19Å; N23-L84 HydrophobicContact CB-CD1 4.28Å; N23-I87 WeakPolarHBondContact OD1-CG2 3.43Å
24A98.1Very high98.1Very high55 Ų5562.4 Ų62.446%0.45531%0.307SS..EExtended strand (participates in β ladder)trans-122.2154.2177.400000111.3V20 V21 N22V20-A24 WeakPolarHBondContact CA-O 3.44Å; V21-A24 PolarHBondContact N-O 3.4Å; V21-A24 PolarHBondContact O-N 2.76Å; V21-A24 VanDerWaalsContact O-O 3.13Å; N22-A24 PolarHBondContact O-N 3Å
25F98.7Very high98.1Very high90 Ų9059.9 Ų59.940%0.39531%0.306SS..EExtended strand (participates in β ladder)trans-80.5130.2173.8-55.6-33.7000110.4T18 A19 V20 E80 F81 L84T18-F25 HydrophobicContact CG2-CB 4.19Å; A19-F25 WeakPolarHBondContact O-CA 3.42Å; V20-F25 HydrophobicContact CG2-CD1 4.07Å; V20-F25 HydrophobicContact CG2-CE1 4.03Å; F25-E80 HydrophobicContact CD1-CB 3.97Å; F25-E80 HydrophobicContact CD1-CG 3.94Å; F25-E80 HydrophobicContact CD2-CG 4.42Å; F25-E80 HydrophobicContact CE1-CB 3.89Å; F25-E80 HydrophobicContact CE1-CG 3.81Å; F25-E80 WeakPolarHBondContact CE1-O 3.47Å; F25-E80 HydrophobicContact CE2-CG 4.29Å; F25-E80 HydrophobicContact CG-CG 4.26Å; F25-E80 HydrophobicContact CZ-CG 3.99Å; F25-F81 HydrophobicContact CE2-CD1 4.02Å; F25-F81 AromaticContact CE2-CE1 3.68Å; F25-F81 HydrophobicContact CE2-CE1 3.68Å; F25-F81 HydrophobicContact CE2-CZ 4.3Å; F25-F81 AromaticContact CZ-CD1 3.77Å; F25-F81 HydrophobicContact CZ-CD1 3.77Å; F25-F81 AromaticContact CZ-CE1 3.94Å; F25-F81 HydrophobicContact CZ-CE1 3.94Å; F25-F81 HydrophobicContact CZ-CG 4.43Å; F25-L84 HydrophobicContact CE1-CB 3.99Å; F25-L84 HydrophobicContact CE1-CD2 3.86Å; F25-L84 HydrophobicContact CZ-CB 4.42Å; F25-L84 HydrophobicContact CZ-CD2 3.8Å
26R98.4Very high98.1Very high116 Ų11666.4 Ų66.444%0.43833%0.331SS..EExtended strand (participates in β ladder)trans-140.3142.4179.1-177.4-178.8177.5-107.8-10.3109.8A19 V21 E32A19-R26 PolarHBondContact N-O 3.29Å; A19-R26 PolarHBondContact O-N 3.01Å; V21-R26 HydrophobicContact CB-CB 4.37Å; V21-R26 HydrophobicContact CG2-CB 4.16Å; R26-E32 IonicContact CZ-OE2 3.8Å; R26-E32 IonicContact NH1-OE1 2.73Å; R26-E32 PolarHBondContact NH1-OE1 2.86Å; R26-E32 IonicContact NH1-OE2 3.66Å; R26-E32 PolarHBondContact NH1-OE2 2.98Å; R26-E32 IonicContact NH2-OE2 2.79Å; R26-E32 PolarHBondContact NH2-OE2 3.49Å
27Q98.5Very high98.1Very high101 Ų10161.2 Ų61.247%0.47231%0.306SS..EExtended strand (participates in β ladder)trans-75128.1166.8-72.6-59.5-20.800110.3A17 T18A17-Q27 PolarHBondContact O-OE1 2.64Å; T18-Q27 PolarHBondContact OG1-NE2 3.18Å
28V98.6Very high98.1Very high0 Ų060.9 Ų60.90%030%0.304CS..EExtended strand (participates in β ladder)trans-123.1131.4179164.30000107.9F15 E16 A17 A19 V21 E32 Y33 L104F15-V28 HydrophobicContact CE2-CG1 4.46Å; E16-V28 CarbonylContact C-O 3.58Å; E16-V28 WeakPolarHBondContact CA-O 3.26Å; A17-V28 PolarHBondContact N-O 3.43Å; A17-V28 PolarHBondContact O-N 2.66Å; A19-V28 HydrophobicContact CB-CB 4.14Å; A19-V28 HydrophobicContact CB-CG2 3.76Å; V21-V28 HydrophobicContact CG2-CG2 4.27Å; V28-E32 VanDerWaalsContact CG1-OE1 3.32Å; V28-E32 WeakPolarHBondContact CG1-OE1 3.36Å; V28-Y33 HydrophobicContact CG1-CE2 3.97Å; V28-L104 HydrophobicContact CG1-CD2 4.09Å; V28-L104 HydrophobicContact CG1-CG 4.39Å
29A98.5Very high98.1Very high7 Ų759.3 Ų59.36%0.05829%0.294CS..EExtended strand (participates in β ladder)trans-133143.3178.600000110.9F15 E16 K31 E32F15-A29 CarbonylContact O-C 3.57Å; F15-A29 WeakPolarHBondContact O-CA 3.43Å; F15-A29 WeakPolarHBondContact O-CB 3.22Å; E16-A29 HydrophobicContact CB-CB 3.99Å; E16-A29 HydrophobicContact CG-CB 3.98Å; A29-K31 HydrophobicContact CB-CD 4.32Å; A29-K31 HydrophobicContact CB-CG 3.93Å; A29-K31 PolarHBondContact O-N 3.18Å; A29-K31 VanDerWaalsContact O-N 3.13Å; A29-E32 WeakPolarHBondContact O-CB 3.34Å; A29-E32 WeakPolarHBondContact O-CG 3.33Å; A29-E32 PolarHBondContact O-N 3.02Å
30L98.4Very high98.1Very high18 Ų1859.3 Ų59.39%0.09429%0.294CS..G310 helixtrans-54.2-39.6-177.2-178.656.7000112.4A12 F15 E32 Y33 V38 I132A12-L30 HydrophobicContact CB-CD2 4.05Å; F15-L30 HydrophobicContact CD1-CB 3.86Å; F15-L30 HydrophobicContact CD1-CD2 4.31Å; F15-L30 HydrophobicContact CD2-CB 4.39Å; F15-L30 HydrophobicContact CE1-CB 3.6Å; F15-L30 HydrophobicContact CE1-CD1 3.81Å; F15-L30 HydrophobicContact CE1-CD2 4.08Å; F15-L30 HydrophobicContact CE1-CG 4.02Å; F15-L30 HydrophobicContact CE2-CB 4.14Å; F15-L30 HydrophobicContact CG-CB 4.25Å; F15-L30 HydrophobicContact CZ-CB 3.75Å; F15-L30 HydrophobicContact CZ-CD1 3.98Å; F15-L30 HydrophobicContact CZ-CG 4.38Å; F15-L30 PolarHBondContact O-N 3.34Å; L30-E32 PolarHBondContact O-N 2.87Å; L30-Y33 PolarHBondContact O-N 3.06Å; L30-V38 HydrophobicContact CD1-CG1 4.48Å; L30-V38 HydrophobicContact CD1-CG2 4.21Å; L30-I132 HydrophobicContact CD1-CD1 3.91Å; L30-I132 HydrophobicContact CD2-CD1 4.31Å
31K97.4Very high98.1Very high133 Ų13359.2 Ų59.258%0.57829%0.293SS*.G310 helixtrans-54-24.6177.469.2-168.8173.8-154.30114.6E16 A29 Y33 K34E16-K31 IonicContact OE2-NZ 3.73Å; E16-K31 PolarHBondContact OE2-NZ 2.83Å; E16-K31 VanDerWaalsContact OE2-NZ 3.15Å; A29-K31 HydrophobicContact CB-CD 4.32Å; A29-K31 HydrophobicContact CB-CG 3.93Å; A29-K31 PolarHBondContact O-N 3.18Å; A29-K31 VanDerWaalsContact O-N 3.13Å; K31-Y33 PolarHBondContact O-N 2.52Å; K31-K34 PolarHBondContact O-N 3.19Å
32E97.8Very high98.2Very high73 Ų7357.9 Ų57.934%0.34129%0.285SS..G310 helixtrans-70.3-16.917988.2-176.4158.800113R26 V28 A29 L30R26-E32 IonicContact CZ-OE2 3.8Å; R26-E32 IonicContact NH1-OE1 2.73Å; R26-E32 PolarHBondContact NH1-OE1 2.86Å; R26-E32 IonicContact NH1-OE2 3.66Å; R26-E32 PolarHBondContact NH1-OE2 2.98Å; R26-E32 IonicContact NH2-OE2 2.79Å; R26-E32 PolarHBondContact NH2-OE2 3.49Å; V28-E32 VanDerWaalsContact CG1-OE1 3.32Å; V28-E32 WeakPolarHBondContact CG1-OE1 3.36Å; A29-E32 WeakPolarHBondContact O-CB 3.34Å; A29-E32 WeakPolarHBondContact O-CG 3.33Å; A29-E32 PolarHBondContact O-N 3.02Å; L30-E32 PolarHBondContact O-N 2.87Å
33Y98Very high98.3Very high16 Ų1651.7 Ų51.76%0.06325%0.252CS..G310 helixtrans-1009.6-178.3-57.6-66.1000113.9V28 L30 K31 G35 R36 V38 Q71 L73V28-Y33 HydrophobicContact CG1-CE2 3.97Å; L30-Y33 PolarHBondContact O-N 3.06Å; K31-Y33 PolarHBondContact O-N 2.52Å; Y33-G35 PolarHBondContact O-N 3.47Å; Y33-R36 WeakPolarHBondContact O-CB 3.36Å; Y33-R36 PolarHBondContact O-N 2.97Å; Y33-R36 VanDerWaalsContact O-O 3.12Å; Y33-V38 HydrophobicContact CD2-CG2 4.12Å; Y33-V38 HydrophobicContact CG-CG2 3.8Å; Y33-Q71 HydrophobicContact CD1-CB 3.71Å; Y33-Q71 HydrophobicContact CD1-CG 3.77Å; Y33-Q71 HydrophobicContact CE1-CB 3.84Å; Y33-Q71 HydrophobicContact CE1-CG 3.35Å; Y33-Q71 HydrophobicContact CE2-CG 4.48Å; Y33-Q71 HydrophobicContact CG-CB 4.38Å; Y33-L73 HydrophobicContact CD2-CD1 4.15Å; Y33-L73 HydrophobicContact CE2-CD1 3.67Å; Y33-L73 HydrophobicContact CE2-CD2 4.07Å; Y33-L73 HydrophobicContact CE2-CG 4.41Å
34K96.9Very high98.3Very high180 Ų18047.9 Ų47.978%0.78323%0.232SC*.THydrogen-bonded Turntrans-54.8133.4175-169.2171.9-175.6175.10110.7K31 R36K31-K34 PolarHBondContact O-N 3.19Å; K34-R36 VanDerWaalsContact C-N 3.35Å
35G97.8Very high98.4Very high54 Ų5449.2 Ų49.256%0.55723%0.225SC*.THydrogen-bonded Turntrans84.84.3-173.100000114.6Y33 D134Y33-G35 PolarHBondContact O-N 3.47Å; G35-D134 WeakPolarHBondContact CA-O 3.07Å; G35-D134 PolarHBondContact N-O 2.83Å
36R98.3Very high98.3Very high146 Ų14645.4 Ų45.455%0.55121%0.209SC*.SBendtrans-131.6151.4173.1-61.4-176.7-176.7-174.71.1109.8Y33 K34 G69 D134Y33-R36 WeakPolarHBondContact O-CB 3.36Å; Y33-R36 PolarHBondContact O-N 2.97Å; Y33-R36 VanDerWaalsContact O-O 3.12Å; K34-R36 VanDerWaalsContact C-N 3.35Å; R36-G69 WeakPolarHBondContact CB-O 3.48Å; R36-D134 WeakPolarHBondContact O-CA 3.23Å
37Y98.8Very high98.3Very high6 Ų645.3 Ų45.32%0.02421%0.212CC..EExtended strand (participates in β ladder)trans-66.5152.5165.9-88.7-109.2000110G69 C70 Q71 I131 I132 D133 D134 L159 F162 R163 D166Y37-G69 PolarHBondContact N-O 3.42Å; Y37-C70 CarbonylContact O-C 3.34Å; Y37-C70 VanDerWaalsContact O-CA 3.27Å; Y37-C70 WeakPolarHBondContact O-CA 3.47Å; Y37-Q71 PolarHBondContact O-N 3.27Å; Y37-I131 HydrophobicContact CD1-CG2 3.88Å; Y37-I131 HydrophobicContact CE1-CG2 4.17Å; Y37-I132 CarbonylContact C-O 3.59Å; Y37-I132 VanDerWaalsContact CA-O 3.29Å; Y37-I132 WeakPolarHBondContact CA-O 3.19Å; Y37-D133 HydrophobicContact CD1-CB 4.45Å; Y37-D133 HydrophobicContact CE1-CB 3.93Å; Y37-D133 HydrophobicContact CE2-CB 4.09Å; Y37-D134 HydrophobicContact CD2-CB 4.4Å; Y37-L159 HydrophobicContact CD1-CD2 3.62Å; Y37-L159 HydrophobicContact CE1-CD2 4.4Å; Y37-L159 HydrophobicContact CG-CD2 4.24Å; Y37-F162 HydrophobicContact CE1-CB 3.89Å; Y37-F162 WeakPolarHBondContact OH-CB 3.42Å; Y37-R163 HydrophobicContact CD2-CG 4.31Å; Y37-R163 HydrophobicContact CE2-CG 3.9Å; Y37-D166 PolarHBondContact OH-OD2 3.31Å
38V98.9Very high98.1Very high2 Ų242.6 Ų42.61%0.01220%0.203CC..EExtended strand (participates in β ladder)trans-129.2128.6172.3-178.90000109.5L30 Y33 L40 Q71 L73 I131 I132L30-V38 HydrophobicContact CD1-CG1 4.48Å; L30-V38 HydrophobicContact CD1-CG2 4.21Å; Y33-V38 HydrophobicContact CD2-CG2 4.12Å; Y33-V38 HydrophobicContact CG-CG2 3.8Å; V38-L40 HydrophobicContact CG1-CB 4.37Å; V38-Q71 CarbonylContact C-O 3.49Å; V38-Q71 WeakPolarHBondContact CA-O 3.31Å; V38-L73 HydrophobicContact CG1-CD1 3.69Å; V38-L73 HydrophobicContact CG1-CG 4.17Å; V38-I131 WeakPolarHBondContact O-CA 3.46Å; V38-I132 HydrophobicContact CB-CB 4.2Å; V38-I132 HydrophobicContact CB-CD1 4.43Å; V38-I132 PolarHBondContact N-O 3.09Å; V38-I132 PolarHBondContact O-N 3.33Å
39C98.9Very high97.9Very high0 Ų051.4 Ų51.40%024%0.241CC..EExtended strand (participates in β ladder)trans-102.994.4166.2174.90000108.2F65 Q71 V72 L73 F130C39-F65 HydrophobicContact CB-CE1 4.47Å; C39-Q71 PolarHBondContact N-O 3.32Å; C39-V72 HydrophobicContact CB-CG2 4.26Å; C39-V72 WeakPolarHBondContact O-CA 3.37Å; C39-L73 PolarHBondContact O-N 3.04Å; C39-F130 WeakPolarHBondContact CA-O 3.33Å
40L98.9Very high97.6Very high0 Ų052.8 Ų52.80%025%0.249CC..EExtended strand (participates in β ladder)trans-92.4122.7174.8173.966.1000109F15 V38 F42 L73 C75 Y115 L129 F130F15-L40 HydrophobicContact CD1-CD2 4.32Å; F15-L40 HydrophobicContact CE1-CD2 3.77Å; F15-L40 HydrophobicContact CZ-CD2 4.44Å; V38-L40 HydrophobicContact CG1-CB 4.37Å; L40-F42 HydrophobicContact CD2-CE2 3.71Å; L40-F42 HydrophobicContact CD2-CZ 3.83Å; L40-F42 HydrophobicContact CG-CE2 3.89Å; L40-F42 HydrophobicContact CG-CZ 4.28Å; L40-L73 HydrophobicContact CD1-CB 3.89Å; L40-C75 HydrophobicContact CD1-CB 4.23Å; L40-Y115 HydrophobicContact CD2-CD1 4.09Å; L40-Y115 HydrophobicContact CD2-CD2 4.35Å; L40-Y115 HydrophobicContact CD2-CE1 3.61Å; L40-Y115 HydrophobicContact CD2-CE2 3.93Å; L40-Y115 HydrophobicContact CD2-CG 4.43Å; L40-L129 CarbonylContact O-C 3.57Å; L40-L129 WeakPolarHBondContact O-CA 3.3Å; L40-F130 PolarHBondContact N-O 3.33Å; L40-F130 PolarHBondContact O-N 3.38Å
41F98.9Very high97.4Very high0 Ų052 Ų520%024%0.244CC..EExtended strand (participates in β ladder)trans-129131.9176.378.8-89.9000112.2Y43 I55 F58 V72 L73 A74 C75 I101 G128 L129F41-Y43 HydrophobicContact CE2-CD1 4.3Å; F41-I55 HydrophobicContact CE2-CG1 3.95Å; F41-I55 HydrophobicContact CZ-CG1 4.07Å; F41-F58 HydrophobicContact CD1-CD2 4.12Å; F41-F58 HydrophobicContact CD1-CE2 4.26Å; F41-F58 HydrophobicContact CD1-CG 4.4Å; F41-F58 HydrophobicContact CE1-CB 4.1Å; F41-F58 AromaticContact CE1-CD2 3.75Å; F41-F58 HydrophobicContact CE1-CD2 3.75Å; F41-F58 HydrophobicContact CE1-CE2 4.34Å; F41-F58 AromaticContact CE1-CG 3.91Å; F41-F58 HydrophobicContact CE1-CG 3.91Å; F41-F58 HydrophobicContact CE2-CD2 4.28Å; F41-F58 HydrophobicContact CG-CE2 4.36Å; F41-F58 HydrophobicContact CZ-CB 4.37Å; F41-F58 AromaticContact CZ-CD2 3.83Å; F41-F58 HydrophobicContact CZ-CD2 3.83Å; F41-F58 HydrophobicContact CZ-CG 4.31Å; F41-V72 HydrophobicContact CD1-CG1 4.02Å; F41-V72 HydrophobicContact CE1-CG1 3.76Å; F41-L73 VanDerWaalsContact CD1-O 3.22Å; F41-L73 WeakPolarHBondContact CD1-O 3.21Å; F41-L73 PolarHBondContact N-O 2.99Å; F41-A74 HydrophobicContact CD1-CB 4.45Å; F41-A74 HydrophobicContact CE1-CB 3.68Å; F41-A74 HydrophobicContact CE2-CB 3.84Å; F41-A74 HydrophobicContact CZ-CB 3.33Å; F41-A74 CarbonylContact O-C 3.53Å; F41-A74 WeakPolarHBondContact O-CA 3.45Å; F41-C75 PolarHBondContact O-N 2.72Å; F41-I101 HydrophobicContact CE1-CD1 3.95Å; F41-I101 HydrophobicContact CZ-CD1 4.07Å; F41-G128 CarbonylContact C-O 3.52Å; F41-G128 WeakPolarHBondContact CA-O 3.45Å; F41-L129 HydrophobicContact CB-CB 4.06Å; F41-L129 HydrophobicContact CB-CD1 3.94Å; F41-L129 HydrophobicContact CB-CG 3.99Å
42F98.9Very high97.4Very high0 Ų046.1 Ų46.10%022%0.22CC..EExtended strand (participates in β ladder)trans-90.7147.5173.9-61.5-96.2000110.6L40 C75 I111 A112 Y115 V117 C125 G128 F130 R150L40-F42 HydrophobicContact CD2-CE2 3.71Å; L40-F42 HydrophobicContact CD2-CZ 3.83Å; L40-F42 HydrophobicContact CG-CE2 3.89Å; L40-F42 HydrophobicContact CG-CZ 4.28Å; F42-C75 CarbonylContact C-O 3.31Å; F42-C75 WeakPolarHBondContact CA-O 3.46Å; F42-C75 HydrophobicContact CD1-CB 3.84Å; F42-C75 HydrophobicContact CE1-CB 3.95Å; F42-I111 HydrophobicContact CE1-CB 4.41Å; F42-I111 HydrophobicContact CE1-CG2 3.87Å; F42-I111 HydrophobicContact CZ-CG2 3.75Å; F42-A112 HydrophobicContact CE1-CB 4.4Å; F42-Y115 HydrophobicContact CE2-CD1 4.02Å; F42-Y115 HydrophobicContact CE2-CD2 4.31Å; F42-Y115 AromaticContact CE2-CG 3.73Å; F42-Y115 HydrophobicContact CE2-CG 3.73Å; F42-Y115 HydrophobicContact CZ-CD1 4.41Å; F42-Y115 AromaticContact CZ-CD2 3.88Å; F42-Y115 HydrophobicContact CZ-CD2 3.88Å; F42-Y115 AromaticContact CZ-CG 3.73Å; F42-Y115 HydrophobicContact CZ-CG 3.73Å; F42-V117 HydrophobicContact CB-CG2 4.02Å; F42-V117 HydrophobicContact CD1-CG2 3.91Å; F42-V117 HydrophobicContact CD2-CG2 3.8Å; F42-V117 HydrophobicContact CE1-CG2 4.31Å; F42-V117 HydrophobicContact CE2-CG2 4.21Å; F42-V117 HydrophobicContact CG-CG2 3.63Å; F42-V117 HydrophobicContact CZ-CG2 4.44Å; F42-C125 HydrophobicContact CB-CB 3.88Å; F42-G128 PolarHBondContact N-O 3.44Å; F42-F130 HydrophobicContact CD2-CD2 4Å; F42-F130 AromaticContact CD2-CE2 3.72Å; F42-F130 HydrophobicContact CD2-CE2 3.72Å; F42-F130 AromaticContact CE2-CD2 3.8Å; F42-F130 HydrophobicContact CE2-CD2 3.8Å; F42-F130 AromaticContact CE2-CE2 3.65Å; F42-F130 HydrophobicContact CE2-CE2 3.65Å; F42-R150 VanDerWaalsContact O-CZ 3.29Å; F42-R150 PolarHBondContact O-NH1 2.93Å; F42-R150 PolarHBondContact O-NH2 2.87Å
43Y98.8Very high97.4Very high0 Ų046.4 Ų46.40%023%0.227CC..  trans-135155.2170.763.6-83.7000110.4F41 D46 C51 I55 A74 C75 S76 H83 W86 I103F41-Y43 HydrophobicContact CE2-CD1 4.3Å; Y43-D46 VanDerWaalsContact CE2-OD1 3.24Å; Y43-D46 WeakPolarHBondContact CE2-OD1 3.25Å; Y43-D46 PolarHBondContact OH-OD1 3.48Å; Y43-C51 HydrophobicContact CD2-CB 3.84Å; Y43-C51 HydrophobicContact CG-CB 4.48Å; Y43-I55 HydrophobicContact CD1-CD1 3.92Å; Y43-I55 HydrophobicContact CD1-CG1 4.2Å; Y43-I55 HydrophobicContact CD2-CD1 3.96Å; Y43-I55 HydrophobicContact CE1-CD1 3.73Å; Y43-I55 HydrophobicContact CE1-CG1 4.29Å; Y43-I55 HydrophobicContact CE2-CD1 3.74Å; Y43-I55 HydrophobicContact CG-CD1 4.03Å; Y43-I55 HydrophobicContact CG-CG1 4.49Å; Y43-A74 HydrophobicContact CD1-CB 4.4Å; Y43-A74 HydrophobicContact CE1-CB 4.02Å; Y43-C75 VanDerWaalsContact CD1-O 3.26Å; Y43-C75 WeakPolarHBondContact CD1-O 3.4Å; Y43-C75 PolarHBondContact N-O 3.39Å; Y43-S76 VanDerWaalsContact O-CB 3.25Å; Y43-S76 WeakPolarHBondContact O-CB 3.32Å; Y43-H83 PolarHBondContact OH-CE1 2.7Å; Y43-H83 PolarHBondContact OH-ND1 2.75Å; Y43-W86 HydrophobicContact CE2-CH2 4.49Å; Y43-W86 AromaticContact CE2-CZ3 3.78Å; Y43-W86 HydrophobicContact CE2-CZ3 3.78Å; Y43-I103 HydrophobicContact CE1-CG2 4.25Å; Y43-I103 VanDerWaalsContact OH-CG2 3.23Å; Y43-I103 WeakPolarHBondContact OH-CG2 3.22Å
44P98.1Very high97.4Very high8 Ų846 Ų465%0.05223%0.226CC..SBendtrans-59.9-57.6-172.7-28.332.3000115.5C51 L124 C125 R127 L146P44-C51 VanDerWaalsContact CD-SG 3.58Å; P44-L124 HydrophobicContact CB-CD1 4.26Å; P44-L124 WeakPolarHBondContact O-CB 3.3Å; P44-C125 VanDerWaalsContact CA-O 3.3Å; P44-C125 WeakPolarHBondContact CA-O 3.18Å; P44-C125 WeakPolarHBondContact CG-O 3.34Å; P44-R127 HydrophobicContact CG-CG 4.31Å; P44-L146 HydrophobicContact CB-CD2 4.25Å; P44-L146 HydrophobicContact CG-CD2 3.65Å
45R98.2Very high97.5Very high84 Ų8437.4 Ų37.432%0.31719%0.188SC..  trans-159.2144.7-168.2-79-59.9-172.2-177.1-7.8112.9T48 C51 D78 G123 L124R45-T48 HydrophobicContact CB-CG2 3.67Å; R45-T48 PolarHBondContact O-OG1 2.94Å; R45-C51 WeakPolarHBondContact O-CB 3.24Å; R45-C51 PolarHBondContact O-SG 3.06Å; R45-C51 VanDerWaalsContact O-SG 3.39Å; R45-D78 WeakPolarHBondContact CA-OD2 3.27Å; R45-D78 WeakPolarHBondContact CD-OD1 3.28Å; R45-D78 IonicContact CZ-OD1 2.79Å; R45-D78 IonicContact NH1-OD1 3.69Å; R45-D78 PolarHBondContact NH1-OD1 3.32Å; R45-G123 PolarHBondContact NH2-O 3.29Å; R45-G123 VanDerWaalsContact NH2-O 3.07Å; R45-L124 HydrophobicContact CG-CB 4.41Å; R45-L124 HydrophobicContact CG-CD2 4.32Å
46D98.5Very high97.5Very high10 Ų1036.1 Ų36.15%0.05317%0.168CC..THydrogen-bonded Turntrans-60.8155.3164.1-7310.6000111.9Y43 T48 D78 A82 H83 W86Y43-D46 VanDerWaalsContact CE2-OD1 3.24Å; Y43-D46 WeakPolarHBondContact CE2-OD1 3.25Å; Y43-D46 PolarHBondContact OH-OD1 3.48Å; D46-T48 VanDerWaalsContact C-N 3.26Å; D46-T48 PolarHBondContact O-N 2.93Å; D46-D78 HydrophobicContact CB-CB 4.42Å; D46-D78 PolarHBondContact N-OD2 3.11Å; D46-A82 VanDerWaalsContact OD2-C 3.26Å; D46-H83 IonicContact OD1-CE1 3.2Å; D46-H83 IonicContact OD1-ND1 3.37Å; D46-H83 PolarHBondContact OD1-ND1 3.42Å; D46-H83 WeakPolarHBondContact OD2-CA 3.46Å; D46-H83 IonicContact OD2-CE1 2.8Å; D46-H83 IonicContact OD2-CG 3.15Å; D46-H83 PolarHBondContact OD2-N 2.88Å; D46-H83 VanDerWaalsContact OD2-N 3.16Å; D46-H83 IonicContact OD2-ND1 3.8Å; D46-H83 PolarHBondContact OD2-ND1 3.42Å; D46-W86 HydrophobicContact CB-CD2 4.08Å; D46-W86 HydrophobicContact CB-CE3 3.68Å; D46-W86 HydrophobicContact CB-CZ3 4.1Å; D46-W86 VanDerWaalsContact OD1-CE3 3.3Å; D46-W86 WeakPolarHBondContact OD1-CZ3 3.29Å
47F97.6Very high97.5Very high113 Ų11331.7 Ų31.750%0.49616%0.16SC..THydrogen-bonded Turntrans57.132.9177-56-85.8000114.9A85 W86F47-A85 HydrophobicContact CZ-CB 4.19Å; F47-W86 AromaticContact CD1-CD1 3.43Å; F47-W86 VanDerWaalsContact CD1-CD1 3.43Å; F47-W86 HydrophobicContact CD1-CG 4.12Å; F47-W86 AromaticContact CD1-NE1 3.9Å; F47-W86 HydrophobicContact CD2-CB 4.45Å; F47-W86 HydrophobicContact CD2-CG 4.31Å; F47-W86 HydrophobicContact CE1-CB 4Å; F47-W86 AromaticContact CE1-CD1 3.4Å; F47-W86 VanDerWaalsContact CE1-CD1 3.4Å; F47-W86 AromaticContact CE1-CG 3.93Å; F47-W86 HydrophobicContact CE1-CG 3.93Å; F47-W86 HydrophobicContact CE2-CB 3.79Å; F47-W86 HydrophobicContact CE2-CG 4.1Å; F47-W86 AromaticContact CG-CD1 3.94Å; F47-W86 HydrophobicContact CG-CG 4.31Å; F47-W86 HydrophobicContact CZ-CB 3.54Å; F47-W86 AromaticContact CZ-CD1 3.88Å; F47-W86 AromaticContact CZ-CG 3.91Å; F47-W86 HydrophobicContact CZ-CG 3.91Å; F47-W86 VanDerWaalsContact N-CE2 3.27Å
48T94.7Very high97.5Very high45 Ų4531.5 Ų31.528%0.27616%0.159SC..SBendtrans-116-163.9175.362.90000112R45 D46 C51 P52R45-T48 HydrophobicContact CB-CG2 3.67Å; R45-T48 PolarHBondContact O-OG1 2.94Å; D46-T48 VanDerWaalsContact C-N 3.26Å; D46-T48 PolarHBondContact O-N 2.93Å; T48-C51 WeakPolarHBondContact OG1-CB 3.42Å; T48-C51 PolarHBondContact OG1-SG 3.47Å; T48-P52 WeakPolarHBondContact O-CD 3.41Å; T48-P52 WeakPolarHBondContact O-CG 3.49Å
49F93.1Very high97.5Very high185 Ų18531.4 Ų31.481%0.81116%0.158SC*.SBendtrans-93.9-61.2-162.5-46.6-66.6000114.6P52F49-P52 VanDerWaalsContact O-CD 3.27Å; F49-P52 WeakPolarHBondContact O-CD 3.45Å; F49-P52 WeakPolarHBondContact O-CG 3.37Å
50V93.2Very high97.5Very high36 Ų3635 Ų3522%0.21818%0.178CC..Hα-helixtrans-81.3-28.9-177.7175.40000111.5T53 E54 R127V50-T53 PolarHBondContact O-N 3.16Å; V50-T53 PolarHBondContact O-OG1 3.49Å; V50-E54 HydrophobicContact CG1-CG 4.2Å; V50-E54 PolarHBondContact O-N 3.48Å; V50-R127 VanDerWaalsContact CG1-CZ 3.47Å
51C93.4Very high97.5Very high0 Ų037.8 Ų37.80%019%0.188CC..Hα-helixtrans-54.1-49.9-179.9-55.50000114Y43 P44 R45 T48 T53 E54 I55 W86Y43-C51 HydrophobicContact CD2-CB 3.84Å; Y43-C51 HydrophobicContact CG-CB 4.48Å; P44-C51 VanDerWaalsContact CD-SG 3.58Å; R45-C51 WeakPolarHBondContact O-CB 3.24Å; R45-C51 PolarHBondContact O-SG 3.06Å; R45-C51 VanDerWaalsContact O-SG 3.39Å; T48-C51 WeakPolarHBondContact OG1-CB 3.42Å; T48-C51 PolarHBondContact OG1-SG 3.47Å; C51-T53 VanDerWaalsContact C-N 3.28Å; C51-T53 PolarHBondContact O-N 2.95Å; C51-E54 PolarHBondContact O-N 2.9Å; C51-I55 WeakPolarHBondContact O-CD1 3.42Å; C51-I55 VanDerWaalsContact O-CG1 3.3Å; C51-I55 WeakPolarHBondContact O-CG1 3.38Å; C51-I55 PolarHBondContact O-N 3.36Å; C51-I55 VanDerWaalsContact O-N 3.13Å; C51-W86 HydrophobicContact CB-CH2 3.8Å
52P96.8Very high97.5Very high11 Ų1138.9 Ų38.97%0.07119%0.193CC..Hα-helixtrans-63.7-35.8179.223.6-31.6000111.9T48 F49 E54 I55 I56 W86 L96T48-P52 WeakPolarHBondContact O-CD 3.41Å; T48-P52 WeakPolarHBondContact O-CG 3.49Å; F49-P52 VanDerWaalsContact O-CD 3.27Å; F49-P52 WeakPolarHBondContact O-CD 3.45Å; F49-P52 WeakPolarHBondContact O-CG 3.37Å; P52-E54 VanDerWaalsContact C-N 3.33Å; P52-E54 PolarHBondContact O-N 3.23Å; P52-I55 PolarHBondContact O-N 3.35Å; P52-I56 HydrophobicContact CB-CD1 4.33Å; P52-I56 WeakPolarHBondContact O-CB 3.34Å; P52-I56 WeakPolarHBondContact O-CD1 3.39Å; P52-I56 WeakPolarHBondContact O-CG1 3.29Å; P52-I56 PolarHBondContact O-N 2.73Å; P52-W86 HydrophobicContact CB-CH2 4.08Å; P52-W86 HydrophobicContact CB-CZ2 3.58Å; P52-W86 HydrophobicContact CG-CH2 4.42Å; P52-W86 HydrophobicContact CG-CZ2 3.85Å; P52-L96 HydrophobicContact CB-CD2 3.82Å
53T98Very high97.5Very high79 Ų7943.6 Ų43.649%0.48522%0.215SC..Hα-helixtrans-63.9-40.4-179.470.70000111.5V50 C51 S57V50-T53 PolarHBondContact O-N 3.16Å; V50-T53 PolarHBondContact O-OG1 3.49Å; C51-T53 VanDerWaalsContact C-N 3.28Å; C51-T53 PolarHBondContact O-N 2.95Å; T53-S57 WeakPolarHBondContact O-CB 3.45Å; T53-S57 PolarHBondContact O-N 2.76Å; T53-S57 PolarHBondContact O-OG 3.26Å
54E98.3Very high97.5Very high7 Ų746.3 Ų46.33%0.03323%0.228CC..Hα-helixtrans-66.9-52.1176.7-64.7-173.7116.600111.6V50 C51 P52 I56 S57 F58 R127 R150V50-E54 HydrophobicContact CG1-CG 4.2Å; V50-E54 PolarHBondContact O-N 3.48Å; C51-E54 PolarHBondContact O-N 2.9Å; P52-E54 VanDerWaalsContact C-N 3.33Å; P52-E54 PolarHBondContact O-N 3.23Å; E54-I56 VanDerWaalsContact C-N 3.31Å; E54-I56 PolarHBondContact O-N 3.04Å; E54-S57 PolarHBondContact O-N 2.91Å; E54-S57 VanDerWaalsContact O-N 3.12Å; E54-F58 VanDerWaalsContact O-CD2 3.28Å; E54-F58 WeakPolarHBondContact O-CD2 3.04Å; E54-F58 PolarHBondContact O-N 3.15Å; E54-R127 IonicContact OE2-CZ 2.83Å; E54-R127 IonicContact OE2-NH1 3.21Å; E54-R127 PolarHBondContact OE2-NH1 2.96Å; E54-R150 VanDerWaalsContact CD-NH2 3.28Å; E54-R150 WeakPolarHBondContact OE1-CB 3.41Å; E54-R150 IonicContact OE1-CZ 2.71Å; E54-R150 PolarHBondContact OE1-N 3.31Å; E54-R150 IonicContact OE1-NE 2.8Å; E54-R150 PolarHBondContact OE1-NE 2.89Å; E54-R150 IonicContact OE1-NH2 2.82Å; E54-R150 PolarHBondContact OE1-NH2 3.04Å; E54-R150 IonicContact OE2-CZ 3.81Å; E54-R150 IonicContact OE2-NE 3.54Å; E54-R150 IonicContact OE2-NH2 3.22Å; E54-R150 PolarHBondContact OE2-NH2 3.41Å
55I98.6Very high97.5Very high0 Ų045.9 Ų45.90%023%0.225CC..Hα-helixtrans-60.3-44.2-176.8-60.6162.4000110.5F41 Y43 C51 P52 F58 S59 W86 L96 M99 I101 I103F41-I55 HydrophobicContact CE2-CG1 3.95Å; F41-I55 HydrophobicContact CZ-CG1 4.07Å; Y43-I55 HydrophobicContact CD1-CD1 3.92Å; Y43-I55 HydrophobicContact CD1-CG1 4.2Å; Y43-I55 HydrophobicContact CD2-CD1 3.96Å; Y43-I55 HydrophobicContact CE1-CD1 3.73Å; Y43-I55 HydrophobicContact CE1-CG1 4.29Å; Y43-I55 HydrophobicContact CE2-CD1 3.74Å; Y43-I55 HydrophobicContact CG-CD1 4.03Å; Y43-I55 HydrophobicContact CG-CG1 4.49Å; C51-I55 WeakPolarHBondContact O-CD1 3.42Å; C51-I55 VanDerWaalsContact O-CG1 3.3Å; C51-I55 WeakPolarHBondContact O-CG1 3.38Å; C51-I55 PolarHBondContact O-N 3.36Å; C51-I55 VanDerWaalsContact O-N 3.13Å; P52-I55 PolarHBondContact O-N 3.35Å; I55-F58 PolarHBondContact O-N 3.34Å; I55-S59 VanDerWaalsContact O-CB 3.27Å; I55-S59 WeakPolarHBondContact O-CB 3.4Å; I55-S59 PolarHBondContact O-N 3.35Å; I55-W86 HydrophobicContact CD1-CH2 3.88Å; I55-W86 HydrophobicContact CD1-CZ3 3.52Å; I55-L96 HydrophobicContact CB-CD2 4.05Å; I55-L96 HydrophobicContact CD1-CD1 4.38Å; I55-L96 HydrophobicContact CD1-CD2 4.13Å; I55-L96 HydrophobicContact CG2-CD1 4.09Å; I55-L96 HydrophobicContact CG2-CD2 4.09Å; I55-M99 HydrophobicContact CG2-SD 3.68Å; I55-I101 HydrophobicContact CG2-CD1 4.28Å; I55-I103 HydrophobicContact CG2-CD1 3.97Å
56I98.6Very high97.5Very high27 Ų2745.1 Ų45.114%0.13823%0.23CC..Hα-helixtrans-61.1-46.5175.3-71.7165.1000111P52 E54 F58 S59 D60 R91 L96 M99P52-I56 HydrophobicContact CB-CD1 4.33Å; P52-I56 WeakPolarHBondContact O-CB 3.34Å; P52-I56 WeakPolarHBondContact O-CD1 3.39Å; P52-I56 WeakPolarHBondContact O-CG1 3.29Å; P52-I56 PolarHBondContact O-N 2.73Å; E54-I56 VanDerWaalsContact C-N 3.31Å; E54-I56 PolarHBondContact O-N 3.04Å; I56-F58 VanDerWaalsContact C-N 3.33Å; I56-F58 PolarHBondContact O-N 3.43Å; I56-S59 PolarHBondContact O-N 3.29Å; I56-D60 WeakPolarHBondContact CG2-OD2 3.41Å; I56-D60 WeakPolarHBondContact O-CB 3.4Å; I56-D60 PolarHBondContact O-N 2.9Å; I56-R91 HydrophobicContact CD1-CG 3.9Å; I56-R91 VanDerWaalsContact CG2-CZ 3.44Å; I56-L96 HydrophobicContact CG1-CD2 4.35Å; I56-M99 HydrophobicContact CG1-CE 4.27Å
57S98.6Very high97.5Very high53 Ų5352.9 Ų52.937%0.37126%0.258SS..Hα-helixtrans-60.4-42.6-178.6-59.90000112.1T53 E54 R61T53-S57 WeakPolarHBondContact O-CB 3.45Å; T53-S57 PolarHBondContact O-N 2.76Å; T53-S57 PolarHBondContact O-OG 3.26Å; E54-S57 PolarHBondContact O-N 2.91Å; E54-S57 VanDerWaalsContact O-N 3.12Å; S57-R61 WeakPolarHBondContact O-CB 3.38Å; S57-R61 WeakPolarHBondContact O-CG 3.27Å; S57-R61 PolarHBondContact O-N 3.33Å
58F98.8Very high97.5Very high1 Ų148.8 Ų48.80%0.00424%0.242CC..Hα-helixtrans-67.3-43.4174.3-81.6-73.6000112.2F41 E54 I55 I56 R61 E62 F65 V72 I101 L129 V152 V155F41-F58 HydrophobicContact CD1-CD2 4.12Å; F41-F58 HydrophobicContact CD1-CE2 4.26Å; F41-F58 HydrophobicContact CD1-CG 4.4Å; F41-F58 HydrophobicContact CE1-CB 4.1Å; F41-F58 AromaticContact CE1-CD2 3.75Å; F41-F58 HydrophobicContact CE1-CD2 3.75Å; F41-F58 HydrophobicContact CE1-CE2 4.34Å; F41-F58 AromaticContact CE1-CG 3.91Å; F41-F58 HydrophobicContact CE1-CG 3.91Å; F41-F58 HydrophobicContact CE2-CD2 4.28Å; F41-F58 HydrophobicContact CG-CE2 4.36Å; F41-F58 HydrophobicContact CZ-CB 4.37Å; F41-F58 AromaticContact CZ-CD2 3.83Å; F41-F58 HydrophobicContact CZ-CD2 3.83Å; F41-F58 HydrophobicContact CZ-CG 4.31Å; E54-F58 VanDerWaalsContact O-CD2 3.28Å; E54-F58 WeakPolarHBondContact O-CD2 3.04Å; E54-F58 PolarHBondContact O-N 3.15Å; I55-F58 PolarHBondContact O-N 3.34Å; I56-F58 VanDerWaalsContact C-N 3.33Å; I56-F58 PolarHBondContact O-N 3.43Å; F58-R61 CarbonylContact O-C 3.53Å; F58-R61 PolarHBondContact O-N 2.93Å; F58-E62 WeakPolarHBondContact O-CA 3.28Å; F58-E62 PolarHBondContact O-N 3.49Å; F58-F65 HydrophobicContact CD1-CE1 4.34Å; F58-F65 AromaticContact CD1-CE2 3.94Å; F58-F65 HydrophobicContact CD1-CE2 3.94Å; F58-F65 AromaticContact CD1-CZ 3.62Å; F58-F65 HydrophobicContact CD1-CZ 3.62Å; F58-F65 HydrophobicContact CE1-CE1 4.17Å; F58-F65 HydrophobicContact CE1-CE2 4.38Å; F58-F65 AromaticContact CE1-CZ 3.62Å; F58-F65 HydrophobicContact CE1-CZ 3.62Å; F58-V72 HydrophobicContact CB-CG1 4.09Å; F58-V72 HydrophobicContact CD1-CG1 3.92Å; F58-V72 HydrophobicContact CG-CG1 4.18Å; F58-I101 HydrophobicContact CB-CD1 4.02Å; F58-L129 HydrophobicContact CE1-CD1 4.4Å; F58-L129 HydrophobicContact CE2-CD1 4.39Å; F58-L129 HydrophobicContact CZ-CD1 3.65Å; F58-V152 HydrophobicContact CD1-CG1 4.26Å; F58-V152 HydrophobicContact CD1-CG2 4.28Å; F58-V152 HydrophobicContact CD2-CG2 4.19Å; F58-V152 HydrophobicContact CE1-CG1 4.24Å; F58-V152 HydrophobicContact CE1-CG2 4.18Å; F58-V152 HydrophobicContact CE2-CG2 4.08Å; F58-V152 HydrophobicContact CG-CG2 4.28Å; F58-V152 HydrophobicContact CZ-CG2 4.07Å; F58-V155 HydrophobicContact CE1-CB 4.4Å; F58-V155 HydrophobicContact CE1-CG1 4.26Å; F58-V155 HydrophobicContact CE1-CG2 4.39Å; F58-V155 HydrophobicContact CZ-CG2 4.1Å
59S98.7Very high97.7Very high0 Ų048 Ų480%024%0.242CC..Hα-helixtrans-64.1-42-179.9178.80000112.4I55 I56 R61 E62 K100I55-S59 VanDerWaalsContact O-CB 3.27Å; I55-S59 WeakPolarHBondContact O-CB 3.4Å; I55-S59 PolarHBondContact O-N 3.35Å; I56-S59 PolarHBondContact O-N 3.29Å; S59-R61 VanDerWaalsContact C-N 3.27Å; S59-R61 PolarHBondContact O-N 3.37Å; S59-E62 WeakPolarHBondContact O-CB 3.45Å; S59-E62 PolarHBondContact O-N 3.26Å; S59-K100 WeakPolarHBondContact O-CD 3.08Å; S59-K100 PolarHBondContact OG-N 3.2Å
60D98.6Very high97.9Very high76 Ų7639.4 Ų39.441%0.40621%0.205SC..Hα-helixtrans-68.3-32.6-179-72.9-8.7000111.4I56 R91I56-D60 WeakPolarHBondContact CG2-OD2 3.41Å; I56-D60 WeakPolarHBondContact O-CB 3.4Å; I56-D60 PolarHBondContact O-N 2.9Å; D60-R91 IonicContact OD1-CZ 3.24Å; D60-R91 IonicContact OD1-NH1 3.64Å; D60-R91 PolarHBondContact OD1-NH1 2.88Å; D60-R91 IonicContact OD1-NH2 3.28Å; D60-R91 PolarHBondContact OD1-NH2 3.46Å; D60-R91 IonicContact OD2-CZ 2.74Å; D60-R91 IonicContact OD2-NH1 3.45Å; D60-R91 PolarHBondContact OD2-NH1 3.2Å; D60-R91 IonicContact OD2-NH2 3.53Å
61R98.7Very high98.2Very high59 Ų5939 Ų3922%0.22320%0.201CC..THydrogen-bonded Turntrans-978.6180-64.1-177.165.7178.37.1114.6S57 F58 S59 Q63 E64 F65 V152 D153S57-R61 WeakPolarHBondContact O-CB 3.38Å; S57-R61 WeakPolarHBondContact O-CG 3.27Å; S57-R61 PolarHBondContact O-N 3.33Å; F58-R61 CarbonylContact O-C 3.53Å; F58-R61 PolarHBondContact O-N 2.93Å; S59-R61 VanDerWaalsContact C-N 3.27Å; S59-R61 PolarHBondContact O-N 3.37Å; R61-Q63 PolarHBondContact O-N 3.38Å; R61-E64 VanDerWaalsContact CB-OE1 3.28Å; R61-E64 WeakPolarHBondContact CB-OE1 3.34Å; R61-E64 VanDerWaalsContact CG-OE1 3.28Å; R61-E64 WeakPolarHBondContact CG-OE1 3.44Å; R61-E64 IonicContact CZ-OE1 3.98Å; R61-E64 IonicContact CZ-OE2 3.28Å; R61-E64 IonicContact NE-OE1 3.48Å; R61-E64 PolarHBondContact NE-OE1 2.83Å; R61-E64 IonicContact NE-OE2 3.66Å; R61-E64 PolarHBondContact NE-OE2 3.21Å; R61-E64 IonicContact NH2-OE1 2.89Å; R61-E64 IonicContact NH2-OE2 3.65Å; R61-E64 PolarHBondContact NH2-OE2 2.71Å; R61-E64 WeakPolarHBondContact O-CB 3.48Å; R61-E64 PolarHBondContact O-N 3.37Å; R61-F65 WeakPolarHBondContact O-CD2 3.39Å; R61-V152 HydrophobicContact CB-CG1 4.49Å; R61-D153 IonicContact CZ-OD1 2.76Å; R61-D153 IonicContact NH1-OD1 3.83Å; R61-D153 PolarHBondContact NH1-OD1 3.38Å; R61-D153 IonicContact NH1-OD2 3.27Å; R61-D153 IonicContact NH2-OD1 2.76Å; R61-D153 PolarHBondContact NH2-OD1 3.15Å
62E98.5Very high98.4Very high22 Ų2239.1 Ų39.110%0.10320%0.201CC..Hα-helixtrans-52.1-35.4-174.4175.5-85.6171.300113.2F58 S59 E64 F65 V66 K100 I101F58-E62 WeakPolarHBondContact O-CA 3.28Å; F58-E62 PolarHBondContact O-N 3.49Å; S59-E62 WeakPolarHBondContact O-CB 3.45Å; S59-E62 PolarHBondContact O-N 3.26Å; E62-E64 VanDerWaalsContact C-N 3.27Å; E62-E64 PolarHBondContact O-N 2.84Å; E62-F65 WeakPolarHBondContact O-CB 3.39Å; E62-F65 PolarHBondContact O-N 2.82Å; E62-V66 PolarHBondContact O-N 3.42Å; E62-V66 WeakPolarHBondContact OE1-CG2 3.43Å; E62-K100 HydrophobicContact CB-CB 4.17Å; E62-K100 HydrophobicContact CG-CB 4.23Å; E62-I101 HydrophobicContact CB-CG2 3.99Å; E62-I101 HydrophobicContact CG-CG2 3.74Å
63Q98.6Very high98.5Very high99 Ų9938.6 Ų38.646%0.46320%0.198SC..Hα-helixtrans-64.8-25.8178.6-70.2-64.2-54.200114.1R61 F65 R67R61-Q63 PolarHBondContact O-N 3.38Å; Q63-F65 VanDerWaalsContact C-N 3.33Å; Q63-R67 WeakPolarHBondContact O-CG 3.26Å; Q63-R67 PolarHBondContact O-N 2.89Å; Q63-R67 VanDerWaalsContact O-N 3.14Å; Q63-R67 PolarHBondContact O-NH1 3.02Å
64E98.8Very high98.6Very high57 Ų5734.8 Ų34.827%0.26618%0.175SC..Hα-helixtrans-65.4-40.3171.9-69.4169.2-104.500110.7R61 E62 L68 L156R61-E64 VanDerWaalsContact CB-OE1 3.28Å; R61-E64 WeakPolarHBondContact CB-OE1 3.34Å; R61-E64 VanDerWaalsContact CG-OE1 3.28Å; R61-E64 WeakPolarHBondContact CG-OE1 3.44Å; R61-E64 IonicContact CZ-OE1 3.98Å; R61-E64 IonicContact CZ-OE2 3.28Å; R61-E64 IonicContact NE-OE1 3.48Å; R61-E64 PolarHBondContact NE-OE1 2.83Å; R61-E64 IonicContact NE-OE2 3.66Å; R61-E64 PolarHBondContact NE-OE2 3.21Å; R61-E64 IonicContact NH2-OE1 2.89Å; R61-E64 IonicContact NH2-OE2 3.65Å; R61-E64 PolarHBondContact NH2-OE2 2.71Å; R61-E64 WeakPolarHBondContact O-CB 3.48Å; R61-E64 PolarHBondContact O-N 3.37Å; E62-E64 VanDerWaalsContact C-N 3.27Å; E62-E64 PolarHBondContact O-N 2.84Å; E64-L68 WeakPolarHBondContact O-CG 3.41Å; E64-L68 PolarHBondContact O-N 2.92Å; E64-L156 HydrophobicContact CB-CD1 4.18Å; E64-L156 HydrophobicContact CB-CD2 3.85Å; E64-L156 WeakPolarHBondContact OE2-CD1 3.49Å
65F98.8Very high98.6Very high0 Ų034.5 Ų34.50%017%0.173CC..Hα-helixtrans-69-43176.4-64.5-96.1000111.8C39 F58 R61 E62 Q63 R67 L68 G69 C70 V72 V152 V155 L156 L159C39-F65 HydrophobicContact CB-CE1 4.47Å; F58-F65 HydrophobicContact CD1-CE1 4.34Å; F58-F65 AromaticContact CD1-CE2 3.94Å; F58-F65 HydrophobicContact CD1-CE2 3.94Å; F58-F65 AromaticContact CD1-CZ 3.62Å; F58-F65 HydrophobicContact CD1-CZ 3.62Å; F58-F65 HydrophobicContact CE1-CE1 4.17Å; F58-F65 HydrophobicContact CE1-CE2 4.38Å; F58-F65 AromaticContact CE1-CZ 3.62Å; F58-F65 HydrophobicContact CE1-CZ 3.62Å; R61-F65 WeakPolarHBondContact O-CD2 3.39Å; E62-F65 WeakPolarHBondContact O-CB 3.39Å; E62-F65 PolarHBondContact O-N 2.82Å; Q63-F65 VanDerWaalsContact C-N 3.33Å; F65-R67 VanDerWaalsContact C-N 3.3Å; F65-R67 PolarHBondContact O-N 2.92Å; F65-L68 CarbonylContact O-C 3.56Å; F65-L68 WeakPolarHBondContact O-CA 3.16Å; F65-L68 PolarHBondContact O-N 3.19Å; F65-G69 PolarHBondContact O-N 3.04Å; F65-C70 CarbonylContact C-O 3.52Å; F65-C70 VanDerWaalsContact C-O 3.31Å; F65-C70 HydrophobicContact CB-CB 4.16Å; F65-C70 HydrophobicContact CD1-CB 4.46Å; F65-C70 WeakPolarHBondContact O-CB 3.25Å; F65-C70 PolarHBondContact O-N 3.45Å; F65-V72 HydrophobicContact CB-CG2 3.62Å; F65-V72 HydrophobicContact CD1-CG2 3.38Å; F65-V72 HydrophobicContact CD2-CG2 3.67Å; F65-V72 HydrophobicContact CE1-CG2 3.91Å; F65-V72 HydrophobicContact CE2-CG2 4.18Å; F65-V72 HydrophobicContact CG-CG2 3.26Å; F65-V72 HydrophobicContact CZ-CG2 4.29Å; F65-V152 HydrophobicContact CE2-CG1 3.91Å; F65-V152 HydrophobicContact CZ-CG1 3.85Å; F65-V155 HydrophobicContact CE1-CG1 3.85Å; F65-V155 HydrophobicContact CZ-CG1 4.33Å; F65-L156 HydrophobicContact CD1-CD2 4.07Å; F65-L156 HydrophobicContact CD2-CD2 4.03Å; F65-L156 HydrophobicContact CE1-CD2 3.92Å; F65-L156 HydrophobicContact CE1-CG 4.27Å; F65-L156 HydrophobicContact CE2-CD1 4.44Å; F65-L156 HydrophobicContact CE2-CD2 3.86Å; F65-L156 HydrophobicContact CE2-CG 4.14Å; F65-L156 HydrophobicContact CG-CD2 4.12Å; F65-L156 HydrophobicContact CZ-CD2 3.79Å; F65-L156 HydrophobicContact CZ-CG 3.84Å; F65-L159 HydrophobicContact CD1-CD1 3.36Å; F65-L159 HydrophobicContact CE1-CD1 3.48Å; F65-L159 VanDerWaalsContact CE1-CD1 3.48Å
66V98.4Very high98.6Very high67 Ų6734.5 Ų34.541%0.40617%0.173SC..Hα-helixtrans-58-42.7176.5172.90000111.6E62 L68 G69E62-V66 PolarHBondContact O-N 3.42Å; E62-V66 WeakPolarHBondContact OE1-CG2 3.43Å; V66-L68 PolarHBondContact O-N 2.96Å; V66-G69 WeakPolarHBondContact O-CA 3.44Å; V66-G69 PolarHBondContact O-N 2.56Å
67R98.3Very high98.6Very high173 Ų17333.5 Ų33.565%0.65317%0.168SC*.Hα-helixtrans-62.1-31.2175.9-75.2-170.7-62.5-89.58.2112.9Q63 F65 G69Q63-R67 WeakPolarHBondContact O-CG 3.26Å; Q63-R67 PolarHBondContact O-N 2.89Å; Q63-R67 VanDerWaalsContact O-N 3.14Å; Q63-R67 PolarHBondContact O-NH1 3.02Å; F65-R67 VanDerWaalsContact C-N 3.3Å; F65-R67 PolarHBondContact O-N 2.92Å; R67-G69 PolarHBondContact O-N 2.8Å
68L98.1Very high98.6Very high28 Ų2832 Ų3215%0.14716%0.156CC..THydrogen-bonded Turntrans-85.111.9173.1-61.8175.9000112.8E64 F65 V66 C70 L156 L159 E160 R163E64-L68 WeakPolarHBondContact O-CG 3.41Å; E64-L68 PolarHBondContact O-N 2.92Å; F65-L68 CarbonylContact O-C 3.56Å; F65-L68 WeakPolarHBondContact O-CA 3.16Å; F65-L68 PolarHBondContact O-N 3.19Å; V66-L68 PolarHBondContact O-N 2.96Å; L68-C70 PolarHBondContact O-N 3Å; L68-L156 HydrophobicContact CD1-CD2 3.82Å; L68-L159 HydrophobicContact CD1-CB 4.21Å; L68-E160 HydrophobicContact CD1-CG 3.7Å; L68-E160 HydrophobicContact CD2-CG 3.77Å; L68-E160 HydrophobicContact CG-CG 4.4Å; L68-R163 VanDerWaalsContact O-CD 3.26Å; L68-R163 WeakPolarHBondContact O-CD 3.14Å; L68-R163 VanDerWaalsContact O-CZ 3.26Å; L68-R163 PolarHBondContact O-NE 3.28Å; L68-R163 PolarHBondContact O-NH1 2.95Å
69G98Very high98.6Very high27 Ų2733.9 Ų33.928%0.27817%0.169SC..THydrogen-bonded Turntrans60.533.2-178.800000113.1R36 Y37 F65 V66 R67R36-G69 WeakPolarHBondContact CB-O 3.48Å; Y37-G69 PolarHBondContact N-O 3.42Å; F65-G69 PolarHBondContact O-N 3.04Å; V66-G69 WeakPolarHBondContact O-CA 3.44Å; V66-G69 PolarHBondContact O-N 2.56Å; R67-G69 PolarHBondContact O-N 2.8Å
70C98.8Very high98.6Very high5 Ų535.7 Ų35.73%0.03418%0.178CC..EExtended strand (participates in β ladder)trans-116.7130.9-176.7-176.70000111.3Y37 F65 L68 L159Y37-C70 CarbonylContact O-C 3.34Å; Y37-C70 VanDerWaalsContact O-CA 3.27Å; Y37-C70 WeakPolarHBondContact O-CA 3.47Å; F65-C70 CarbonylContact C-O 3.52Å; F65-C70 VanDerWaalsContact C-O 3.31Å; F65-C70 HydrophobicContact CB-CB 4.16Å; F65-C70 HydrophobicContact CD1-CB 4.46Å; F65-C70 WeakPolarHBondContact O-CB 3.25Å; F65-C70 PolarHBondContact O-N 3.45Å; L68-C70 PolarHBondContact O-N 3Å; C70-L159 HydrophobicContact CB-CD1 4.13Å; C70-L159 HydrophobicContact CB-CD2 4.21Å
71Q98.7Very high98.6Very high29 Ų2938.2 Ų38.214%0.13619%0.186CC..EExtended strand (participates in β ladder)trans-89.8130.9167.4177.868.650.200110.1Y33 Y37 V38 C39 L73Y33-Q71 HydrophobicContact CD1-CB 3.71Å; Y33-Q71 HydrophobicContact CD1-CG 3.77Å; Y33-Q71 HydrophobicContact CE1-CB 3.84Å; Y33-Q71 HydrophobicContact CE1-CG 3.35Å; Y33-Q71 HydrophobicContact CE2-CG 4.48Å; Y33-Q71 HydrophobicContact CG-CB 4.38Å; Y37-Q71 PolarHBondContact O-N 3.27Å; V38-Q71 CarbonylContact C-O 3.49Å; V38-Q71 WeakPolarHBondContact CA-O 3.31Å; C39-Q71 PolarHBondContact N-O 3.32Å; Q71-L73 HydrophobicContact CG-CD2 3.69Å; Q71-L73 HydrophobicContact CG-CG 4.01Å
72V98.8Very high98.6Very high1 Ų136.7 Ų36.71%0.00619%0.185CC..EExtended strand (participates in β ladder)trans-95.7135.3169.9-175.20000110.4C39 F41 F58 F65 I101 P102C39-V72 HydrophobicContact CB-CG2 4.26Å; C39-V72 WeakPolarHBondContact O-CA 3.37Å; F41-V72 HydrophobicContact CD1-CG1 4.02Å; F41-V72 HydrophobicContact CE1-CG1 3.76Å; F58-V72 HydrophobicContact CB-CG1 4.09Å; F58-V72 HydrophobicContact CD1-CG1 3.92Å; F58-V72 HydrophobicContact CG-CG1 4.18Å; F65-V72 HydrophobicContact CB-CG2 3.62Å; F65-V72 HydrophobicContact CD1-CG2 3.38Å; F65-V72 HydrophobicContact CD2-CG2 3.67Å; F65-V72 HydrophobicContact CE1-CG2 3.91Å; F65-V72 HydrophobicContact CE2-CG2 4.18Å; F65-V72 HydrophobicContact CG-CG2 3.26Å; F65-V72 HydrophobicContact CZ-CG2 4.29Å; V72-I101 HydrophobicContact CB-CG2 3.84Å; V72-I101 HydrophobicContact CG1-CD1 4.22Å; V72-I101 HydrophobicContact CG1-CG2 4.13Å; V72-P102 WeakPolarHBondContact O-CD 3.37Å
73L98.9Very high98.6Very high0 Ų035.6 Ų35.60%018%0.18CC..EExtended strand (participates in β ladder)trans-132.4127.7179-58.8177.7000109.7F15 Y33 V38 C39 L40 F41 Q71 P102 L104F15-L73 HydrophobicContact CE2-CD1 4.29Å; F15-L73 HydrophobicContact CZ-CD1 3.78Å; Y33-L73 HydrophobicContact CD2-CD1 4.15Å; Y33-L73 HydrophobicContact CE2-CD1 3.67Å; Y33-L73 HydrophobicContact CE2-CD2 4.07Å; Y33-L73 HydrophobicContact CE2-CG 4.41Å; V38-L73 HydrophobicContact CG1-CD1 3.69Å; V38-L73 HydrophobicContact CG1-CG 4.17Å; C39-L73 PolarHBondContact O-N 3.04Å; L40-L73 HydrophobicContact CD1-CB 3.89Å; F41-L73 VanDerWaalsContact CD1-O 3.22Å; F41-L73 WeakPolarHBondContact CD1-O 3.21Å; F41-L73 PolarHBondContact N-O 2.99Å; Q71-L73 HydrophobicContact CG-CD2 3.69Å; Q71-L73 HydrophobicContact CG-CG 4.01Å; L73-P102 HydrophobicContact CD2-CB 3.78Å; L73-P102 HydrophobicContact CD2-CG 3.67Å; L73-L104 HydrophobicContact CB-CD1 3.75Å; L73-L104 HydrophobicContact CD2-CD1 4.11Å; L73-L104 HydrophobicContact CG-CD1 4.34Å
74A98.9Very high98.6Very high0 Ų032.2 Ų32.20%017%0.165CC..EExtended strand (participates in β ladder)trans-98.9144.417200000110.1F41 Y43 I101 P102 I103 L104F41-A74 HydrophobicContact CD1-CB 4.45Å; F41-A74 HydrophobicContact CE1-CB 3.68Å; F41-A74 HydrophobicContact CE2-CB 3.84Å; F41-A74 HydrophobicContact CZ-CB 3.33Å; F41-A74 CarbonylContact O-C 3.53Å; F41-A74 WeakPolarHBondContact O-CA 3.45Å; Y43-A74 HydrophobicContact CD1-CB 4.4Å; Y43-A74 HydrophobicContact CE1-CB 4.02Å; A74-I101 HydrophobicContact CB-CD1 4.25Å; A74-P102 PolarHBondContact N-O 3.47Å; A74-I103 HydrophobicContact CB-CG1 4.31Å; A74-I103 HydrophobicContact CB-CG2 4.36Å; A74-I103 CarbonylContact O-C 3.55Å; A74-I103 WeakPolarHBondContact O-CA 3.5Å; A74-L104 WeakPolarHBondContact O-CD1 3.42Å; A74-L104 PolarHBondContact O-N 3.32Å
75C98.9Very high98.6Very high0 Ų031.7 Ų31.70%017%0.171CC..EExtended strand (participates in β ladder)trans-143.5138.8177.2-174.30000112.5L40 F41 F42 Y43 L104L40-C75 HydrophobicContact CD1-CB 4.23Å; F41-C75 PolarHBondContact O-N 2.72Å; F42-C75 CarbonylContact C-O 3.31Å; F42-C75 WeakPolarHBondContact CA-O 3.46Å; F42-C75 HydrophobicContact CD1-CB 3.84Å; F42-C75 HydrophobicContact CE1-CB 3.95Å; Y43-C75 VanDerWaalsContact CD1-O 3.26Å; Y43-C75 WeakPolarHBondContact CD1-O 3.4Å; Y43-C75 PolarHBondContact N-O 3.39Å; C75-L104 WeakPolarHBondContact CA-O 3.43Å; C75-L104 HydrophobicContact CB-CB 4.05Å
76S98.9Very high98.6Very high0 Ų031.7 Ų31.70%017%0.171CC..EExtended strand (participates in β ladder)trans-139.3178.3165.482.80000111Y43 D78 H83 L104 D106Y43-S76 VanDerWaalsContact O-CB 3.25Å; Y43-S76 WeakPolarHBondContact O-CB 3.32Å; S76-D78 PolarHBondContact O-N 3.49Å; S76-D78 WeakPolarHBondContact OG-CB 3.29Å; S76-D78 PolarHBondContact OG-N 3.41Å; S76-D78 VanDerWaalsContact OG-N 3.11Å; S76-D78 PolarHBondContact OG-OD2 3.2Å; S76-H83 PolarHBondContact OG-CE1 2.79Å; S76-H83 VanDerWaalsContact OG-CE1 3.32Å; S76-L104 PolarHBondContact N-O 3.13Å; S76-D106 PolarHBondContact O-N 2.83Å
77T98.6Very high98.6Very high6 Ų628.9 Ų28.94%0.03715%0.153CC..SBendtrans-80.82.4175.458.10000113.6D106 P107 H109 L118 G123T77-D106 WeakPolarHBondContact CA-O 3.39Å; T77-P107 WeakPolarHBondContact O-CA 3.4Å; T77-H109 VanDerWaalsContact CG2-CD2 3.43Å; T77-H109 WeakPolarHBondContact CG2-CD2 3.43Å; T77-L118 HydrophobicContact CG2-CD1 4.21Å; T77-G123 PolarHBondContact OG1-O 3.34Å
78D98.8Very high98.6Very high21 Ų2127.7 Ų27.711%0.11215%0.153CC..SBendtrans-76.1164.8175.8-54.8-68.8000111.1R45 D46 S76 A82 A105R45-D78 WeakPolarHBondContact CA-OD2 3.27Å; R45-D78 WeakPolarHBondContact CD-OD1 3.28Å; R45-D78 IonicContact CZ-OD1 2.79Å; R45-D78 IonicContact NH1-OD1 3.69Å; R45-D78 PolarHBondContact NH1-OD1 3.32Å; D46-D78 HydrophobicContact CB-CB 4.42Å; D46-D78 PolarHBondContact N-OD2 3.11Å; S76-D78 PolarHBondContact O-N 3.49Å; S76-D78 WeakPolarHBondContact OG-CB 3.29Å; S76-D78 PolarHBondContact OG-N 3.41Å; S76-D78 VanDerWaalsContact OG-N 3.11Å; S76-D78 PolarHBondContact OG-OD2 3.2Å; D78-A82 HydrophobicContact CB-CB 4.11Å; D78-A105 WeakPolarHBondContact O-CA 3.42Å; D78-A105 WeakPolarHBondContact O-CB 3.28Å
79S98.7Very high98.6Very high41 Ų4128.2 Ų28.229%0.28716%0.157SC..  trans-83.9160.7178.2680000111.9F81 A82 H83S79-F81 PolarHBondContact O-N 2.73Å; S79-F81 VanDerWaalsContact O-N 3.15Å; S79-A82 WeakPolarHBondContact O-CB 3.35Å; S79-A82 PolarHBondContact O-N 2.89Å; S79-A82 PolarHBondContact OG-N 3.37Å; S79-H83 PolarHBondContact O-N 3.1Å
80E98.7Very high98.6Very high38 Ų3830.4 Ų30.418%0.17817%0.167CC..Hα-helixtrans-58.1-28.4173.967.6-86.5-144.800112.6T18 V20 F25 L84 A105T18-E80 HydrophobicContact CG2-CB 3.81Å; T18-E80 HydrophobicContact CG2-CG 3.76Å; V20-E80 HydrophobicContact CG2-CB 4.35Å; V20-E80 WeakPolarHBondContact CG2-O 3.44Å; F25-E80 HydrophobicContact CD1-CB 3.97Å; F25-E80 HydrophobicContact CD1-CG 3.94Å; F25-E80 HydrophobicContact CD2-CG 4.42Å; F25-E80 HydrophobicContact CE1-CB 3.89Å; F25-E80 HydrophobicContact CE1-CG 3.81Å; F25-E80 WeakPolarHBondContact CE1-O 3.47Å; F25-E80 HydrophobicContact CE2-CG 4.29Å; F25-E80 HydrophobicContact CG-CG 4.26Å; F25-E80 HydrophobicContact CZ-CG 3.99Å; E80-L84 WeakPolarHBondContact O-CB 3.49Å; E80-L84 PolarHBondContact O-N 2.81Å; E80-A105 HydrophobicContact CB-CB 4.17Å
81F98.7Very high98.6Very high130 Ų13034.9 Ų34.957%0.5718%0.183SC*.Hα-helixtrans-70.2-42175.6-58.6-79.5000111.8F25 S79 L84 A85F25-F81 HydrophobicContact CE2-CD1 4.02Å; F25-F81 AromaticContact CE2-CE1 3.68Å; F25-F81 HydrophobicContact CE2-CE1 3.68Å; F25-F81 HydrophobicContact CE2-CZ 4.3Å; F25-F81 AromaticContact CZ-CD1 3.77Å; F25-F81 HydrophobicContact CZ-CD1 3.77Å; F25-F81 AromaticContact CZ-CE1 3.94Å; F25-F81 HydrophobicContact CZ-CE1 3.94Å; F25-F81 HydrophobicContact CZ-CG 4.43Å; S79-F81 PolarHBondContact O-N 2.73Å; S79-F81 VanDerWaalsContact O-N 3.15Å; F81-L84 PolarHBondContact O-N 2.9Å; F81-A85 PolarHBondContact O-N 3.32Å
82A98.7Very high98.5Very high26 Ų2640.8 Ų40.822%0.21522%0.215CC..Hα-helixtrans-62.9-46.4174.800000110.4D46 D78 S79 L84 A85 W86D46-A82 VanDerWaalsContact OD2-C 3.26Å; D78-A82 HydrophobicContact CB-CB 4.11Å; S79-A82 WeakPolarHBondContact O-CB 3.35Å; S79-A82 PolarHBondContact O-N 2.89Å; S79-A82 PolarHBondContact OG-N 3.37Å; A82-L84 PolarHBondContact O-N 3.43Å; A82-A85 WeakPolarHBondContact O-CB 3.41Å; A82-A85 PolarHBondContact O-N 2.85Å; A82-A85 VanDerWaalsContact O-N 3.17Å; A82-W86 WeakPolarHBondContact O-CB 3.39Å; A82-W86 PolarHBondContact O-N 2.83Å
83H98.7Very high98.4Very high0 Ų044.1 Ų44.10%024%0.243CC..Hα-helixtrans-56.5-47.7175.8-63.3-21.4000112V20 Y43 D46 S76 S79 A85 W86 I87 I103 L104V20-H83 HydrophobicContact CG2-CB 3.64Å; Y43-H83 PolarHBondContact OH-CE1 2.7Å; Y43-H83 PolarHBondContact OH-ND1 2.75Å; D46-H83 IonicContact OD1-CE1 3.2Å; D46-H83 IonicContact OD1-ND1 3.37Å; D46-H83 PolarHBondContact OD1-ND1 3.42Å; D46-H83 WeakPolarHBondContact OD2-CA 3.46Å; D46-H83 IonicContact OD2-CE1 2.8Å; D46-H83 IonicContact OD2-CG 3.15Å; D46-H83 PolarHBondContact OD2-N 2.88Å; D46-H83 VanDerWaalsContact OD2-N 3.16Å; D46-H83 IonicContact OD2-ND1 3.8Å; D46-H83 PolarHBondContact OD2-ND1 3.42Å; S76-H83 PolarHBondContact OG-CE1 2.79Å; S76-H83 VanDerWaalsContact OG-CE1 3.32Å; S79-H83 PolarHBondContact O-N 3.1Å; H83-A85 VanDerWaalsContact C-N 3.33Å; H83-A85 PolarHBondContact O-N 2.89Å; H83-W86 PolarHBondContact O-N 2.85Å; H83-I87 WeakPolarHBondContact O-CB 3.37Å; H83-I87 VanDerWaalsContact O-CG1 3.27Å; H83-I87 WeakPolarHBondContact O-CG1 3.49Å; H83-I87 PolarHBondContact O-N 2.94Å; H83-I103 HydrophobicContact CB-CG2 4.32Å; H83-L104 PolarHBondContact NE2-O 2.74Å
84L98.6Very high98.3Very high28 Ų2846 Ų4615%0.14726%0.262CS..Hα-helixtrans-64.1-39180-178.561.6000111.9V20 N23 F25 E80 F81 A82 W86 K88V20-L84 HydrophobicContact CG1-CD1 4.1Å; V20-L84 HydrophobicContact CG2-CB 4.24Å; N23-L84 HydrophobicContact CB-CD1 4.28Å; F25-L84 HydrophobicContact CE1-CB 3.99Å; F25-L84 HydrophobicContact CE1-CD2 3.86Å; F25-L84 HydrophobicContact CZ-CB 4.42Å; F25-L84 HydrophobicContact CZ-CD2 3.8Å; E80-L84 WeakPolarHBondContact O-CB 3.49Å; E80-L84 PolarHBondContact O-N 2.81Å; F81-L84 PolarHBondContact O-N 2.9Å; A82-L84 PolarHBondContact O-N 3.43Å; L84-W86 VanDerWaalsContact C-N 3.33Å; L84-K88 HydrophobicContact CG-CD 4.44Å; L84-K88 WeakPolarHBondContact O-CB 3.35Å; L84-K88 VanDerWaalsContact O-CG 3.29Å; L84-K88 WeakPolarHBondContact O-CG 3.4Å; L84-K88 PolarHBondContact O-N 2.9Å
85A98.6Very high98.3Very high46 Ų4646 Ų4638%0.3826%0.263SS..Hα-helixtrans-63.9-40.3174.300000111.5F47 F81 A82 H83 K88 T89F47-A85 HydrophobicContact CZ-CB 4.19Å; F81-A85 PolarHBondContact O-N 3.32Å; A82-A85 WeakPolarHBondContact O-CB 3.41Å; A82-A85 PolarHBondContact O-N 2.85Å; A82-A85 VanDerWaalsContact O-N 3.17Å; H83-A85 VanDerWaalsContact C-N 3.33Å; H83-A85 PolarHBondContact O-N 2.89Å; A85-K88 PolarHBondContact O-N 2.95Å; A85-T89 PolarHBondContact O-N 3.13Å; A85-T89 VanDerWaalsContact O-N 3.11Å; A85-T89 PolarHBondContact O-OG1 3.03Å
86W98.6Very high98.3Very high0 Ų046 Ų460%026%0.263CS..Hα-helixtrans-72-36.7-179.4-160.728.4000112.9Y43 D46 F47 C51 P52 I55 A82 H83 L84 K88 T89 G94 L96Y43-W86 HydrophobicContact CE2-CH2 4.49Å; Y43-W86 AromaticContact CE2-CZ3 3.78Å; Y43-W86 HydrophobicContact CE2-CZ3 3.78Å; D46-W86 HydrophobicContact CB-CD2 4.08Å; D46-W86 HydrophobicContact CB-CE3 3.68Å; D46-W86 HydrophobicContact CB-CZ3 4.1Å; D46-W86 VanDerWaalsContact OD1-CE3 3.3Å; D46-W86 WeakPolarHBondContact OD1-CZ3 3.29Å; F47-W86 AromaticContact CD1-CD1 3.43Å; F47-W86 VanDerWaalsContact CD1-CD1 3.43Å; F47-W86 HydrophobicContact CD1-CG 4.12Å; F47-W86 AromaticContact CD1-NE1 3.9Å; F47-W86 HydrophobicContact CD2-CB 4.45Å; F47-W86 HydrophobicContact CD2-CG 4.31Å; F47-W86 HydrophobicContact CE1-CB 4Å; F47-W86 AromaticContact CE1-CD1 3.4Å; F47-W86 VanDerWaalsContact CE1-CD1 3.4Å; F47-W86 AromaticContact CE1-CG 3.93Å; F47-W86 HydrophobicContact CE1-CG 3.93Å; F47-W86 HydrophobicContact CE2-CB 3.79Å; F47-W86 HydrophobicContact CE2-CG 4.1Å; F47-W86 AromaticContact CG-CD1 3.94Å; F47-W86 HydrophobicContact CG-CG 4.31Å; F47-W86 HydrophobicContact CZ-CB 3.54Å; F47-W86 AromaticContact CZ-CD1 3.88Å; F47-W86 AromaticContact CZ-CG 3.91Å; F47-W86 HydrophobicContact CZ-CG 3.91Å; F47-W86 VanDerWaalsContact N-CE2 3.27Å; C51-W86 HydrophobicContact CB-CH2 3.8Å; P52-W86 HydrophobicContact CB-CH2 4.08Å; P52-W86 HydrophobicContact CB-CZ2 3.58Å; P52-W86 HydrophobicContact CG-CH2 4.42Å; P52-W86 HydrophobicContact CG-CZ2 3.85Å; I55-W86 HydrophobicContact CD1-CH2 3.88Å; I55-W86 HydrophobicContact CD1-CZ3 3.52Å; A82-W86 WeakPolarHBondContact O-CB 3.39Å; A82-W86 PolarHBondContact O-N 2.83Å; H83-W86 PolarHBondContact O-N 2.85Å; L84-W86 VanDerWaalsContact C-N 3.33Å; W86-K88 VanDerWaalsContact C-N 3.32Å; W86-K88 PolarHBondContact O-N 3.14Å; W86-T89 WeakPolarHBondContact O-CB 3.47Å; W86-T89 PolarHBondContact O-N 2.95Å; W86-T89 VanDerWaalsContact O-N 3.12Å; W86-G94 PolarHBondContact NE1-O 3.27Å; W86-L96 HydrophobicContact CD2-CD1 3.9Å; W86-L96 HydrophobicContact CD2-CD2 4.11Å; W86-L96 HydrophobicContact CD2-CG 3.66Å; W86-L96 HydrophobicContact CE3-CD1 3.53Å; W86-L96 HydrophobicContact CE3-CD2 4.08Å; W86-L96 HydrophobicContact CE3-CG 3.78Å; W86-L96 HydrophobicContact CG-CD1 4.38Å; W86-L96 HydrophobicContact CG-CG 4.07Å; W86-L96 HydrophobicContact CH2-CD2 3.92Å; W86-L96 HydrophobicContact CH2-CG 4.49Å; W86-L96 HydrophobicContact CZ2-CD2 3.96Å; W86-L96 HydrophobicContact CZ2-CG 4.42Å; W86-L96 HydrophobicContact CZ3-CD1 3.98Å; W86-L96 HydrophobicContact CZ3-CD2 3.97Å; W86-L96 HydrophobicContact CZ3-CG 4.18Å; W86-L96 PolarHBondContact O-N 3.41Å; W86-L96 VanDerWaalsContact O-N 3.09Å
87I98.6Very high98.2Very high8 Ų846.8 Ų46.84%0.04127%0.27CS..Hα-helixtrans-59.8-41.5169.4-72.7167.2000111.3V20 N23 H83 T89 L96 G97 M99 I103V20-I87 HydrophobicContact CB-CD1 3.85Å; V20-I87 HydrophobicContact CG1-CD1 3.53Å; N23-I87 WeakPolarHBondContact OD1-CG2 3.43Å; H83-I87 WeakPolarHBondContact O-CB 3.37Å; H83-I87 VanDerWaalsContact O-CG1 3.27Å; H83-I87 WeakPolarHBondContact O-CG1 3.49Å; H83-I87 PolarHBondContact O-N 2.94Å; I87-T89 PolarHBondContact O-N 2.79Å; I87-L96 HydrophobicContact CG1-CD1 4.09Å; I87-G97 WeakPolarHBondContact CG2-O 3.34Å; I87-G97 CarbonylContact O-C 3.35Å; I87-G97 VanDerWaalsContact O-CA 3.24Å; I87-G97 WeakPolarHBondContact O-CA 3.43Å; I87-G97 PolarHBondContact O-N 2.81Å; I87-M99 HydrophobicContact CD1-CG 4.26Å; I87-M99 HydrophobicContact CG1-CG 3.82Å; I87-I103 HydrophobicContact CD1-CD1 4.04Å; I87-I103 HydrophobicContact CG1-CD1 4.23Å
88K98Very high98.1Very high148 Ų14853.9 Ų53.964%0.64330%0.303SS*.Hα-helixtrans-72.1-14.8176.5-73.1177178.9-178.50113.5L84 A85 W86L84-K88 HydrophobicContact CG-CD 4.44Å; L84-K88 WeakPolarHBondContact O-CB 3.35Å; L84-K88 VanDerWaalsContact O-CG 3.29Å; L84-K88 WeakPolarHBondContact O-CG 3.4Å; L84-K88 PolarHBondContact O-N 2.9Å; A85-K88 PolarHBondContact O-N 2.95Å; W86-K88 VanDerWaalsContact C-N 3.32Å; W86-K88 PolarHBondContact O-N 3.14Å
89T98.3Very high98Very high38 Ų3853.4 Ų53.423%0.23330%0.3CS..SBendtrans-79.5130.6177.2-56.70000109.7A85 W86 I87 A93 G95 L96 G97A85-T89 PolarHBondContact O-N 3.13Å; A85-T89 VanDerWaalsContact O-N 3.11Å; A85-T89 PolarHBondContact O-OG1 3.03Å; W86-T89 WeakPolarHBondContact O-CB 3.47Å; W86-T89 PolarHBondContact O-N 2.95Å; W86-T89 VanDerWaalsContact O-N 3.12Å; I87-T89 PolarHBondContact O-N 2.79Å; T89-A93 HydrophobicContact CG2-CB 4.26Å; T89-G95 CarbonylContact O-C 3.51Å; T89-G95 VanDerWaalsContact O-CA 3.3Å; T89-G95 WeakPolarHBondContact O-CA 3.19Å; T89-L96 PolarHBondContact O-N 3.41Å; T89-G97 PolarHBondContact O-N 3.03Å; T89-G97 VanDerWaalsContact O-N 3.16Å
90P97.6Very high98Very high74 Ų7456.7 Ų56.748%0.48131%0.309SS..  trans-62.4146.2177.4-26.937000113.8N92 A93 G95P90-N92 VanDerWaalsContact C-N 3.3Å; P90-N92 WeakPolarHBondContact CB-OD1 3.47Å; P90-N92 PolarHBondContact O-N 2.92Å; P90-A93 CarbonylContact O-C 3.54Å; P90-A93 WeakPolarHBondContact O-CA 3.34Å; P90-A93 PolarHBondContact O-N 3.44Å; P90-G95 WeakPolarHBondContact O-CA 3.28Å; P90-G95 PolarHBondContact O-N 3.14Å
91R97.9Very high98Very high99 Ų9955 Ų5537%0.37430%0.302SS..G310 helixtrans-59.1-37.3179.7-68.1-174.8-179.2-175.12.4113.7I56 D60 A93 G94 G95 L96I56-R91 HydrophobicContact CD1-CG 3.9Å; I56-R91 VanDerWaalsContact CG2-CZ 3.44Å; D60-R91 IonicContact OD1-CZ 3.24Å; D60-R91 IonicContact OD1-NH1 3.64Å; D60-R91 PolarHBondContact OD1-NH1 2.88Å; D60-R91 IonicContact OD1-NH2 3.28Å; D60-R91 PolarHBondContact OD1-NH2 3.46Å; D60-R91 IonicContact OD2-CZ 2.74Å; D60-R91 IonicContact OD2-NH1 3.45Å; D60-R91 PolarHBondContact OD2-NH1 3.2Å; D60-R91 IonicContact OD2-NH2 3.53Å; R91-A93 PolarHBondContact O-N 3.03Å; R91-G94 PolarHBondContact O-N 3.26Å; R91-G95 WeakPolarHBondContact CA-O 3.27Å; R91-L96 VanDerWaalsContact CG-O 3.23Å; R91-L96 WeakPolarHBondContact CG-O 3.22Å; R91-L96 PolarHBondContact NE-O 3.31Å
92N97Very high98Very high153 Ų15349.2 Ų49.282%0.81828%0.277SS*.G310 helixtrans-69.3-9.3176.567.3-23.7000113.6P90P90-N92 VanDerWaalsContact C-N 3.3Å; P90-N92 WeakPolarHBondContact CB-OD1 3.47Å; P90-N92 PolarHBondContact O-N 2.92Å
93A97.2Very high98Very high70 Ų7048 Ų4858%0.57927%0.267SS*.G310 helixtrans-109.118.2172.200000112.3T89 P90 R91 G95T89-A93 HydrophobicContact CG2-CB 4.26Å; P90-A93 CarbonylContact O-C 3.54Å; P90-A93 WeakPolarHBondContact O-CA 3.34Å; P90-A93 PolarHBondContact O-N 3.44Å; R91-A93 PolarHBondContact O-N 3.03Å; A93-G95 VanDerWaalsContact C-N 3.32Å; A93-G95 PolarHBondContact O-N 3.36Å
94G97.1Very high98Very high40 Ų4048 Ų4841%0.41227%0.267SS..THydrogen-bonded Turntrans78.611.5-17900000114.8W86 R91W86-G94 PolarHBondContact NE1-O 3.27Å; R91-G94 PolarHBondContact O-N 3.26Å
95G98.2Very high98Very high1 Ų147 Ų471%0.0126%0.262CS..  trans-83.7-179.4172.700000113.9T89 P90 R91 A93T89-G95 CarbonylContact O-C 3.51Å; T89-G95 VanDerWaalsContact O-CA 3.3Å; T89-G95 WeakPolarHBondContact O-CA 3.19Å; P90-G95 WeakPolarHBondContact O-CA 3.28Å; P90-G95 PolarHBondContact O-N 3.14Å; R91-G95 WeakPolarHBondContact CA-O 3.27Å; A93-G95 VanDerWaalsContact C-N 3.32Å; A93-G95 PolarHBondContact O-N 3.36Å
96L98.5Very high98.1Very high0 Ų044.9 Ų44.90%025%0.245CC..  trans-91.2-32.9177.9-59180000112.6P52 I55 I56 W86 I87 T89 R91 M99 I103P52-L96 HydrophobicContact CB-CD2 3.82Å; I55-L96 HydrophobicContact CB-CD2 4.05Å; I55-L96 HydrophobicContact CD1-CD1 4.38Å; I55-L96 HydrophobicContact CD1-CD2 4.13Å; I55-L96 HydrophobicContact CG2-CD1 4.09Å; I55-L96 HydrophobicContact CG2-CD2 4.09Å; I56-L96 HydrophobicContact CG1-CD2 4.35Å; W86-L96 HydrophobicContact CD2-CD1 3.9Å; W86-L96 HydrophobicContact CD2-CD2 4.11Å; W86-L96 HydrophobicContact CD2-CG 3.66Å; W86-L96 HydrophobicContact CE3-CD1 3.53Å; W86-L96 HydrophobicContact CE3-CD2 4.08Å; W86-L96 HydrophobicContact CE3-CG 3.78Å; W86-L96 HydrophobicContact CG-CD1 4.38Å; W86-L96 HydrophobicContact CG-CG 4.07Å; W86-L96 HydrophobicContact CH2-CD2 3.92Å; W86-L96 HydrophobicContact CH2-CG 4.49Å; W86-L96 HydrophobicContact CZ2-CD2 3.96Å; W86-L96 HydrophobicContact CZ2-CG 4.42Å; W86-L96 HydrophobicContact CZ3-CD1 3.98Å; W86-L96 HydrophobicContact CZ3-CD2 3.97Å; W86-L96 HydrophobicContact CZ3-CG 4.18Å; W86-L96 PolarHBondContact O-N 3.41Å; W86-L96 VanDerWaalsContact O-N 3.09Å; I87-L96 HydrophobicContact CG1-CD1 4.09Å; T89-L96 PolarHBondContact O-N 3.41Å; R91-L96 VanDerWaalsContact CG-O 3.23Å; R91-L96 WeakPolarHBondContact CG-O 3.22Å; R91-L96 PolarHBondContact NE-O 3.31Å; L96-M99 HydrophobicContact CB-CE 3.87Å; L96-M99 HydrophobicContact CB-CG 4.12Å; L96-M99 HydrophobicContact CB-SD 3.85Å; L96-M99 HydrophobicContact CD1-CG 4.31Å; L96-M99 HydrophobicContact CD1-SD 4.21Å; L96-M99 HydrophobicContact CG-SD 4.49Å; L96-M99 WeakPolarHBondContact O-CE 3.27Å; L96-I103 HydrophobicContact CD1-CD1 3.52Å
97G97.4Very high98Very high15 Ų1548.5 Ų48.516%0.15527%0.268CS..  trans65.6-160.5-165.100000112.2I87 T89 M99I87-G97 WeakPolarHBondContact CG2-O 3.34Å; I87-G97 CarbonylContact O-C 3.35Å; I87-G97 VanDerWaalsContact O-CA 3.24Å; I87-G97 WeakPolarHBondContact O-CA 3.43Å; I87-G97 PolarHBondContact O-N 2.81Å; T89-G97 PolarHBondContact O-N 3.03Å; T89-G97 VanDerWaalsContact O-N 3.16Å; G97-M99 PolarHBondContact O-N 2.84Å
98Q95.7Very high98Very high155 Ų15551.3 Ų51.372%0.72429%0.289SS*.SBendtrans-62.3124.4-179.4-175.4175.710.900111.6
99M98.2Very high98Very high11 Ų1147.1 Ų47.15%0.05427%0.271CS..  trans-103.7139.9179-65.6-67.893.400111.8I55 I56 I87 L96 G97 I103I55-M99 HydrophobicContact CG2-SD 3.68Å; I56-M99 HydrophobicContact CG1-CE 4.27Å; I87-M99 HydrophobicContact CD1-CG 4.26Å; I87-M99 HydrophobicContact CG1-CG 3.82Å; L96-M99 HydrophobicContact CB-CE 3.87Å; L96-M99 HydrophobicContact CB-CG 4.12Å; L96-M99 HydrophobicContact CB-SD 3.85Å; L96-M99 HydrophobicContact CD1-CG 4.31Å; L96-M99 HydrophobicContact CD1-SD 4.21Å; L96-M99 HydrophobicContact CG-SD 4.49Å; L96-M99 WeakPolarHBondContact O-CE 3.27Å; G97-M99 PolarHBondContact O-N 2.84Å; M99-I103 HydrophobicContact CG-CD1 4.01Å; M99-I103 HydrophobicContact SD-CD1 4.47Å
100K98.3Very high97.9Very high110 Ų11052.6 Ų52.648%0.47829%0.292SS..SBendtrans-100.7-8.3175.4-59-177.7-167.9163.80113S59 E62S59-K100 WeakPolarHBondContact O-CD 3.08Å; S59-K100 PolarHBondContact OG-N 3.2Å; E62-K100 HydrophobicContact CB-CB 4.17Å; E62-K100 HydrophobicContact CG-CB 4.23Å
101I98.7Very high97.9Very high4 Ų449.6 Ų49.62%0.02127%0.271CS..SBendtrans-111.4146.4179.160.8176.3000110.3F41 I55 F58 E62 V72 A74F41-I101 HydrophobicContact CE1-CD1 3.95Å; F41-I101 HydrophobicContact CZ-CD1 4.07Å; I55-I101 HydrophobicContact CG2-CD1 4.28Å; F58-I101 HydrophobicContact CB-CD1 4.02Å; E62-I101 HydrophobicContact CB-CG2 3.99Å; E62-I101 HydrophobicContact CG-CG2 3.74Å; V72-I101 HydrophobicContact CB-CG2 3.84Å; V72-I101 HydrophobicContact CG1-CD1 4.22Å; V72-I101 HydrophobicContact CG1-CG2 4.13Å; A74-I101 HydrophobicContact CB-CD1 4.25Å
102P98.7Very high97.9Very high8 Ų844.9 Ų44.95%0.05225%0.254CS..  trans-60.7138.2168.3-24.535.5000112.2A19 V21 V72 L73 A74 L104A19-P102 HydrophobicContact CB-CB 4.4Å; V21-P102 HydrophobicContact CG2-CB 3.87Å; V21-P102 HydrophobicContact CG2-CG 4.08Å; V72-P102 WeakPolarHBondContact O-CD 3.37Å; L73-P102 HydrophobicContact CD2-CB 3.78Å; L73-P102 HydrophobicContact CD2-CG 3.67Å; A74-P102 PolarHBondContact N-O 3.47Å; P102-L104 HydrophobicContact CB-CD1 4.24Å
103I98.9Very high98Very high0 Ų041.4 Ų41.40%023%0.233CC..EExtended strand (participates in β ladder)trans-115.4108.4170.5-49.4-170.3000108.7A19 V20 Y43 I55 A74 H83 I87 L96 M99A19-I103 CarbonylContact C-O 3.51Å; A19-I103 WeakPolarHBondContact CA-O 3.47Å; A19-I103 WeakPolarHBondContact CB-O 3.39Å; V20-I103 PolarHBondContact N-O 2.99Å; V20-I103 PolarHBondContact O-N 3.3Å; Y43-I103 HydrophobicContact CE1-CG2 4.25Å; Y43-I103 VanDerWaalsContact OH-CG2 3.23Å; Y43-I103 WeakPolarHBondContact OH-CG2 3.22Å; I55-I103 HydrophobicContact CG2-CD1 3.97Å; A74-I103 HydrophobicContact CB-CG1 4.31Å; A74-I103 HydrophobicContact CB-CG2 4.36Å; A74-I103 CarbonylContact O-C 3.55Å; A74-I103 WeakPolarHBondContact O-CA 3.5Å; H83-I103 HydrophobicContact CB-CG2 4.32Å; I87-I103 HydrophobicContact CD1-CD1 4.04Å; I87-I103 HydrophobicContact CG1-CD1 4.23Å; L96-I103 HydrophobicContact CD1-CD1 3.52Å; M99-I103 HydrophobicContact CG-CD1 4.01Å; M99-I103 HydrophobicContact SD-CD1 4.47Å
104L98.9Very high98Very high0 Ų038.9 Ų38.90%021%0.21CC..EExtended strand (participates in β ladder)trans-86.3133.4-175.3-66.178.4000110.8F15 A17 A19 V28 L73 A74 C75 S76 H83 P102F15-L104 HydrophobicContact CD2-CD2 3.9Å; F15-L104 HydrophobicContact CE2-CD2 3.53Å; F15-L104 HydrophobicContact CZ-CD2 4.32Å; A17-L104 HydrophobicContact CB-CB 4.42Å; A17-L104 HydrophobicContact CB-CD2 4.38Å; A19-L104 HydrophobicContact CB-CG 4.11Å; V28-L104 HydrophobicContact CG1-CD2 4.09Å; V28-L104 HydrophobicContact CG1-CG 4.39Å; L73-L104 HydrophobicContact CB-CD1 3.75Å; L73-L104 HydrophobicContact CD2-CD1 4.11Å; L73-L104 HydrophobicContact CG-CD1 4.34Å; A74-L104 WeakPolarHBondContact O-CD1 3.42Å; A74-L104 PolarHBondContact O-N 3.32Å; C75-L104 WeakPolarHBondContact CA-O 3.43Å; C75-L104 HydrophobicContact CB-CB 4.05Å; S76-L104 PolarHBondContact N-O 3.13Å; H83-L104 PolarHBondContact NE2-O 2.74Å; P102-L104 HydrophobicContact CB-CD1 4.24Å
105A98.9Very high98.1Very high6 Ų637.1 Ų37.15%0.0519%0.192CC..EExtended strand (participates in β ladder)trans-92.6123.4174.400000110.7T18 D78 E80 P107T18-A105 WeakPolarHBondContact O-CB 3.42Å; T18-A105 PolarHBondContact O-N 2.83Å; D78-A105 WeakPolarHBondContact O-CA 3.42Å; D78-A105 WeakPolarHBondContact O-CB 3.28Å; E80-A105 HydrophobicContact CB-CB 4.17Å; A105-P107 WeakPolarHBondContact O-CD 3.45Å
106D98.8Very high98.1Very high2 Ų239.1 Ų39.11%0.01121%0.212CC..  trans-11960171.5-175.326000112.6S76 T77 S108 H109 K110 I111 A112S76-D106 PolarHBondContact O-N 2.83Å; T77-D106 WeakPolarHBondContact CA-O 3.39Å; D106-S108 PolarHBondContact O-N 3.27Å; D106-S108 VanDerWaalsContact O-N 3.08Å; D106-S108 PolarHBondContact OD1-OG 3.42Å; D106-H109 PolarHBondContact O-N 2.86Å; D106-H109 WeakPolarHBondContact OD1-CA 2.95Å; D106-H109 PolarHBondContact OD1-N 2.84Å; D106-H109 WeakPolarHBondContact OD2-CA 3.5Å; D106-K110 PolarHBondContact OD1-N 2.76Å; D106-K110 PolarHBondContact OD2-N 2.79Å; D106-I111 HydrophobicContact CB-CB 4.23Å; D106-I111 HydrophobicContact CB-CD1 4.28Å; D106-I111 HydrophobicContact CB-CG1 4.34Å; D106-I111 PolarHBondContact OD1-N 2.79Å; D106-I111 WeakPolarHBondContact OD2-CA 3.49Å; D106-I111 WeakPolarHBondContact OD2-CB 3.37Å; D106-I111 PolarHBondContact OD2-N 2.82Å; D106-A112 PolarHBondContact OD2-N 3.19Å
107P98.2Very high98.1Very high77 Ų7739.2 Ų39.250%0.521%0.212SC..THydrogen-bonded Turntrans-64.2-16.2177.129.1-36.7000112.8T77 A105 H109T77-P107 WeakPolarHBondContact O-CA 3.4Å; A105-P107 WeakPolarHBondContact O-CD 3.45Å; P107-H109 VanDerWaalsContact C-N 3.33Å
108S97.3Very high98.1Very high67 Ų6739.8 Ų39.847%0.46921%0.212SC..THydrogen-bonded Turntrans-82.1-12.2176.476.60000113.9D106 K110D106-S108 PolarHBondContact O-N 3.27Å; D106-S108 VanDerWaalsContact O-N 3.08Å; D106-S108 PolarHBondContact OD1-OG 3.42Å; S108-K110 PolarHBondContact O-N 2.71Å; S108-K110 VanDerWaalsContact O-N 3.12Å; S108-K110 WeakPolarHBondContact OG-CB 3.46Å; S108-K110 VanDerWaalsContact OG-CG 3.3Å; S108-K110 WeakPolarHBondContact OG-CG 3.39Å; S108-K110 PolarHBondContact OG-N 2.88Å
109H97.8Very high98.2Very high60 Ų6033.3 Ų33.328%0.27818%0.182SC..  trans609.4-172.3-48.7167.5000114.9T77 D106 P107 Q113 L118T77-H109 VanDerWaalsContact CG2-CD2 3.43Å; T77-H109 WeakPolarHBondContact CG2-CD2 3.43Å; D106-H109 PolarHBondContact O-N 2.86Å; D106-H109 WeakPolarHBondContact OD1-CA 2.95Å; D106-H109 PolarHBondContact OD1-N 2.84Å; D106-H109 WeakPolarHBondContact OD2-CA 3.5Å; P107-H109 VanDerWaalsContact C-N 3.33Å; H109-Q113 WeakPolarHBondContact O-CB 3.39Å; H109-Q113 PolarHBondContact O-N 3.42Å; H109-L118 HydrophobicContact CB-CD1 3.96Å; H109-L118 HydrophobicContact CB-CD2 3.71Å; H109-L118 HydrophobicContact CB-CG 4.47Å
110K96.9Very high98Very high153 Ų15340.2 Ų40.267%0.66521%0.212SC*.Hα-helixtrans-68.9-40.1-174.3-73.5176.9-179176.30111.6D106 S108 S114D106-K110 PolarHBondContact OD1-N 2.76Å; D106-K110 PolarHBondContact OD2-N 2.79Å; S108-K110 PolarHBondContact O-N 2.71Å; S108-K110 VanDerWaalsContact O-N 3.12Å; S108-K110 WeakPolarHBondContact OG-CB 3.46Å; S108-K110 VanDerWaalsContact OG-CG 3.3Å; S108-K110 WeakPolarHBondContact OG-CG 3.39Å; S108-K110 PolarHBondContact OG-N 2.88Å; K110-S114 WeakPolarHBondContact O-CB 3.3Å; K110-S114 PolarHBondContact O-N 2.67Å; K110-S114 PolarHBondContact O-OG 3.05Å
111I98.2Very high97.9Very high10 Ų1043.9 Ų43.95%0.05123%0.231CC..Hα-helixtrans-72.8-48.8-179-50.9179.7000108.7F15 A17 F42 D106 Q113 S114 Y115F15-I111 HydrophobicContact CB-CD1 3.85Å; F15-I111 HydrophobicContact CB-CG1 3.93Å; F15-I111 HydrophobicContact CB-CG2 3.99Å; F15-I111 HydrophobicContact CD1-CG2 4.4Å; F15-I111 HydrophobicContact CG-CD1 4.39Å; F15-I111 HydrophobicContact CG-CG2 4.28Å; A17-I111 HydrophobicContact CB-CD1 3.68Å; F42-I111 HydrophobicContact CE1-CB 4.41Å; F42-I111 HydrophobicContact CE1-CG2 3.87Å; F42-I111 HydrophobicContact CZ-CG2 3.75Å; D106-I111 HydrophobicContact CB-CB 4.23Å; D106-I111 HydrophobicContact CB-CD1 4.28Å; D106-I111 HydrophobicContact CB-CG1 4.34Å; D106-I111 PolarHBondContact OD1-N 2.79Å; D106-I111 WeakPolarHBondContact OD2-CA 3.49Å; D106-I111 WeakPolarHBondContact OD2-CB 3.37Å; D106-I111 PolarHBondContact OD2-N 2.82Å; I111-Q113 PolarHBondContact O-N 3.18Å; I111-S114 PolarHBondContact O-N 3.12Å; I111-S114 VanDerWaalsContact O-N 3.15Å; I111-S114 PolarHBondContact O-OG 3.45Å; I111-Y115 HydrophobicContact CG2-CD2 3.96Å; I111-Y115 HydrophobicContact CG2-CE2 4.14Å; I111-Y115 WeakPolarHBondContact O-CD2 3.3Å; I111-Y115 PolarHBondContact O-N 3.37Å
112A98.3Very high97.8Very high0 Ų048.3 Ų48.30%025%0.254CS..Hα-helixtrans-57.2-37.217600000112.1F42 D106 G116 V117 L118 C125F42-A112 HydrophobicContact CE1-CB 4.4Å; D106-A112 PolarHBondContact OD2-N 3.19Å; A112-G116 PolarHBondContact O-N 3.32Å; A112-G116 VanDerWaalsContact O-N 3.15Å; A112-V117 HydrophobicContact CB-CG2 4.28Å; A112-V117 PolarHBondContact O-N 3.38Å; A112-L118 HydrophobicContact CB-CB 3.93Å; A112-L118 HydrophobicContact CB-CD1 4.2Å; A112-L118 PolarHBondContact O-N 2.9Å; A112-C125 WeakPolarHBondContact CB-SG 3.33Å
113Q97.5Very high97.7Very high81 Ų8148.6 Ų48.638%0.37926%0.259SS..Hα-helixtrans-71.7-42.3176-174.4171.5300112.8H109 I111 Y115 G116 L118H109-Q113 WeakPolarHBondContact O-CB 3.39Å; H109-Q113 PolarHBondContact O-N 3.42Å; I111-Q113 PolarHBondContact O-N 3.18Å; Q113-Y115 VanDerWaalsContact C-N 3.27Å; Q113-Y115 PolarHBondContact O-N 2.88Å; Q113-G116 PolarHBondContact O-N 2.96Å; Q113-G116 VanDerWaalsContact O-N 3.09Å; Q113-L118 HydrophobicContact CB-CD2 4.34Å
114S98Very high97.7Very high16 Ų1649.8 Ų49.811%0.11227%0.265CS..Hα-helixtrans-67.8-29.2178.4690000112.4V5 A6 P13 K110 I111 G116V5-S114 CarbonylContact C-O 3.49Å; V5-S114 VanDerWaalsContact CA-O 3.3Å; V5-S114 WeakPolarHBondContact CA-O 3.26Å; A6-S114 PolarHBondContact N-O 3.33Å; P13-S114 WeakPolarHBondContact CG-O 3.4Å; K110-S114 WeakPolarHBondContact O-CB 3.3Å; K110-S114 PolarHBondContact O-N 2.67Å; K110-S114 PolarHBondContact O-OG 3.05Å; I111-S114 PolarHBondContact O-N 3.12Å; I111-S114 VanDerWaalsContact O-N 3.15Å; I111-S114 PolarHBondContact O-OG 3.45Å; S114-G116 VanDerWaalsContact C-N 3.34Å
115Y98.5Very high97.6Very high4 Ų449.8 Ų49.82%0.01627%0.265CS..THydrogen-bonded Turntrans-86.4-3.1172.6-78.3-97.9000113.7A6 P13 F15 L40 F42 I111 Q113 V117 F130 I132A6-Y115 HydrophobicContact CB-CD1 4.14Å; P13-Y115 HydrophobicContact CB-CD2 4.28Å; P13-Y115 HydrophobicContact CB-CE2 3.88Å; P13-Y115 HydrophobicContact CG-CD2 4.47Å; P13-Y115 HydrophobicContact CG-CE2 4.29Å; P13-Y115 VanDerWaalsContact O-CE2 3.3Å; P13-Y115 WeakPolarHBondContact O-CE2 3.26Å; P13-Y115 PolarHBondContact O-OH 3.47Å; F15-Y115 AromaticContact CD1-CE2 3.94Å; F15-Y115 HydrophobicContact CD1-CE2 3.94Å; L40-Y115 HydrophobicContact CD2-CD1 4.09Å; L40-Y115 HydrophobicContact CD2-CD2 4.35Å; L40-Y115 HydrophobicContact CD2-CE1 3.61Å; L40-Y115 HydrophobicContact CD2-CE2 3.93Å; L40-Y115 HydrophobicContact CD2-CG 4.43Å; F42-Y115 HydrophobicContact CE2-CD1 4.02Å; F42-Y115 HydrophobicContact CE2-CD2 4.31Å; F42-Y115 AromaticContact CE2-CG 3.73Å; F42-Y115 HydrophobicContact CE2-CG 3.73Å; F42-Y115 HydrophobicContact CZ-CD1 4.41Å; F42-Y115 AromaticContact CZ-CD2 3.88Å; F42-Y115 HydrophobicContact CZ-CD2 3.88Å; F42-Y115 AromaticContact CZ-CG 3.73Å; F42-Y115 HydrophobicContact CZ-CG 3.73Å; I111-Y115 HydrophobicContact CG2-CD2 3.96Å; I111-Y115 HydrophobicContact CG2-CE2 4.14Å; I111-Y115 WeakPolarHBondContact O-CD2 3.3Å; I111-Y115 PolarHBondContact O-N 3.37Å; Q113-Y115 VanDerWaalsContact C-N 3.27Å; Q113-Y115 PolarHBondContact O-N 2.88Å; Y115-V117 PolarHBondContact O-N 3.03Å; Y115-F130 HydrophobicContact CD1-CB 4.38Å; Y115-F130 AromaticContact CD1-CD1 3.68Å; Y115-F130 HydrophobicContact CD1-CD1 3.68Å; Y115-F130 AromaticContact CD1-CD2 3.62Å; Y115-F130 HydrophobicContact CD1-CD2 3.62Å; Y115-F130 AromaticContact CD1-CE1 3.79Å; Y115-F130 HydrophobicContact CD1-CE1 3.79Å; Y115-F130 AromaticContact CD1-CE2 3.74Å; Y115-F130 HydrophobicContact CD1-CE2 3.74Å; Y115-F130 AromaticContact CD1-CG 3.61Å; Y115-F130 HydrophobicContact CD1-CG 3.61Å; Y115-F130 AromaticContact CD1-CZ 3.83Å; Y115-F130 HydrophobicContact CD1-CZ 3.83Å; Y115-F130 HydrophobicContact CE1-CB 4.25Å; Y115-F130 HydrophobicContact CE1-CD1 4.17Å; Y115-F130 HydrophobicContact CE1-CD2 4.27Å; Y115-F130 AromaticContact CE1-CG 3.97Å; Y115-F130 HydrophobicContact CE1-CG 3.97Å; Y115-F130 HydrophobicContact CG-CD2 4.48Å; Y115-F130 HydrophobicContact CG-CE2 4.26Å; Y115-F130 HydrophobicContact CG-CZ 4.35Å; Y115-F130 VanDerWaalsContact O-CZ 3.29Å; Y115-F130 WeakPolarHBondContact O-CZ 3.16Å; Y115-I132 HydrophobicContact CE1-CD1 4.49Å
116G97.8Very high97.6Very high43 Ų4353.3 Ų53.344%0.44328%0.277SS..THydrogen-bonded Turntrans71.424.217500000114.9A112 Q113 S114A112-G116 PolarHBondContact O-N 3.32Å; A112-G116 VanDerWaalsContact O-N 3.15Å; Q113-G116 PolarHBondContact O-N 2.96Å; Q113-G116 VanDerWaalsContact O-N 3.09Å; S114-G116 VanDerWaalsContact C-N 3.34Å
117V98.3Very high97.6Very high1 Ų153.7 Ų53.71%0.00628%0.279CS..  trans-113-3.7-174.3-55.80000114.1F42 A112 Y115 N119 C125 Y126 F130 I143F42-V117 HydrophobicContact CB-CG2 4.02Å; F42-V117 HydrophobicContact CD1-CG2 3.91Å; F42-V117 HydrophobicContact CD2-CG2 3.8Å; F42-V117 HydrophobicContact CE1-CG2 4.31Å; F42-V117 HydrophobicContact CE2-CG2 4.21Å; F42-V117 HydrophobicContact CG-CG2 3.63Å; F42-V117 HydrophobicContact CZ-CG2 4.44Å; A112-V117 HydrophobicContact CB-CG2 4.28Å; A112-V117 PolarHBondContact O-N 3.38Å; Y115-V117 PolarHBondContact O-N 3.03Å; V117-N119 PolarHBondContact O-N 2.8Å; V117-C125 HydrophobicContact CG2-CB 4.26Å; V117-C125 CarbonylContact O-C 3.54Å; V117-C125 WeakPolarHBondContact O-CA 3.27Å; V117-Y126 PolarHBondContact O-N 2.82Å; V117-F130 HydrophobicContact CG1-CE2 3.75Å; V117-F130 HydrophobicContact CG1-CZ 3.6Å; V117-I143 HydrophobicContact CG1-CD1 4.16Å; V117-I143 HydrophobicContact CG1-CG1 4.48Å
118L98.2Very high97.6Very high27 Ų2750 Ų5014%0.14126%0.255CS..EExtended strand (participates in β ladder)trans-70.1118.5176.8-177.369000111.5T77 H109 A112 Q113 K120T77-L118 HydrophobicContact CG2-CD1 4.21Å; H109-L118 HydrophobicContact CB-CD1 3.96Å; H109-L118 HydrophobicContact CB-CD2 3.71Å; H109-L118 HydrophobicContact CB-CG 4.47Å; A112-L118 HydrophobicContact CB-CB 3.93Å; A112-L118 HydrophobicContact CB-CD1 4.2Å; A112-L118 PolarHBondContact O-N 2.9Å; Q113-L118 HydrophobicContact CB-CD2 4.34Å; L118-K120 HydrophobicContact CD2-CG 3.93Å; L118-K120 HydrophobicContact CG-CG 4.24Å; L118-K120 PolarHBondContact O-N 2.88Å
119N97.3Very high97.7Very high20 Ų2046.8 Ų46.811%0.10723%0.233CC..EExtended strand (participates in β ladder)trans-78.7103.6159.2-175.3-38.2000108.4V117 E121 L122 G123 L124 Y126V117-N119 PolarHBondContact O-N 2.8Å; N119-E121 VanDerWaalsContact C-N 3.3Å; N119-E121 PolarHBondContact O-N 3.34Å; N119-E121 PolarHBondContact OD1-N 2.86Å; N119-E121 VanDerWaalsContact OD1-N 3.09Å; N119-L122 HydrophobicContact CB-CB 4.34Å; N119-L122 WeakPolarHBondContact ND2-CD1 3.25Å; N119-L122 PolarHBondContact O-N 3.47Å; N119-L122 PolarHBondContact OD1-N 2.76Å; N119-G123 PolarHBondContact O-N 2.74Å; N119-L124 HydrophobicContact CB-CD1 4.26Å; N119-L124 WeakPolarHBondContact CB-O 3.17Å; N119-L124 PolarHBondContact N-O 2.85Å; N119-L124 PolarHBondContact O-N 2.94Å; N119-Y126 HydrophobicContact CB-CD2 4.41Å; N119-Y126 HydrophobicContact CB-CE2 3.99Å; N119-Y126 PolarHBondContact ND2-OH 3.43Å
120K94.7Very high97.8Very high156 Ų15644 Ų4468%0.67822%0.22SC*.THydrogen-bonded Turntrans-66.9-28.8-176-69.2-178.6179.9178.20113.8L118L118-K120 HydrophobicContact CD2-CG 3.93Å; L118-K120 HydrophobicContact CG-CG 4.24Å; L118-K120 PolarHBondContact O-N 2.88Å
121E96.5Very high97.9Very high187 Ų18736.7 Ų36.787%0.87419%0.188SC*.THydrogen-bonded Turntrans-74.1-38.9179.6-63.8-178.9175.600111N119N119-E121 VanDerWaalsContact C-N 3.3Å; N119-E121 PolarHBondContact O-N 3.34Å; N119-E121 PolarHBondContact OD1-N 2.86Å; N119-E121 VanDerWaalsContact OD1-N 3.09Å
122L96.1Very high97.9Very high96 Ų9636.3 Ų36.350%0.50319%0.186SC..THydrogen-bonded Turntrans-91.8-15-178.6-60.2-178.5000113.8N119 L124 L146N119-L122 HydrophobicContact CB-CB 4.34Å; N119-L122 WeakPolarHBondContact ND2-CD1 3.25Å; N119-L122 PolarHBondContact O-N 3.47Å; N119-L122 PolarHBondContact OD1-N 2.76Å; L122-L124 VanDerWaalsContact C-N 3.32Å; L122-L124 HydrophobicContact CB-CD1 4.22Å; L122-L124 HydrophobicContact CB-CD2 4Å; L122-L124 HydrophobicContact CB-CG 3.68Å; L122-L124 HydrophobicContact CD1-CD1 4.32Å; L122-L124 HydrophobicContact CD1-CD2 4.45Å; L122-L124 HydrophobicContact CD1-CG 4.5Å; L122-L124 PolarHBondContact O-N 3.28Å; L122-L146 HydrophobicContact CD1-CD1 4.38Å
123G97.1Very high97.9Very high15 Ų1536.6 Ų36.616%0.15519%0.187CC..THydrogen-bonded Turntrans65.133.9-177.300000113.5R45 T77 N119R45-G123 PolarHBondContact NH2-O 3.29Å; R45-G123 VanDerWaalsContact NH2-O 3.07Å; T77-G123 PolarHBondContact OG1-O 3.34Å; N119-G123 PolarHBondContact O-N 2.74Å
124L97.8Very high97.9Very high24 Ų2435.5 Ų35.513%0.12618%0.184CC..EExtended strand (participates in β ladder)trans-142.4165.7-178.958.775.8000111.5P44 R45 N119 L122 L146P44-L124 HydrophobicContact CB-CD1 4.26Å; P44-L124 WeakPolarHBondContact O-CB 3.3Å; R45-L124 HydrophobicContact CG-CB 4.41Å; R45-L124 HydrophobicContact CG-CD2 4.32Å; N119-L124 HydrophobicContact CB-CD1 4.26Å; N119-L124 WeakPolarHBondContact CB-O 3.17Å; N119-L124 PolarHBondContact N-O 2.85Å; N119-L124 PolarHBondContact O-N 2.94Å; L122-L124 VanDerWaalsContact C-N 3.32Å; L122-L124 HydrophobicContact CB-CD1 4.22Å; L122-L124 HydrophobicContact CB-CD2 4Å; L122-L124 HydrophobicContact CB-CG 3.68Å; L122-L124 HydrophobicContact CD1-CD1 4.32Å; L122-L124 HydrophobicContact CD1-CD2 4.45Å; L122-L124 HydrophobicContact CD1-CG 4.5Å; L122-L124 PolarHBondContact O-N 3.28Å; L124-L146 HydrophobicContact CD1-CD1 4.49Å; L124-L146 HydrophobicContact CD1-CD2 3.98Å
125C98.3Very high97.9Very high0 Ų041.5 Ų41.50%021%0.208CC..EExtended strand (participates in β ladder)trans-86.6145.3177.4-58.20000112F42 P44 A112 V117F42-C125 HydrophobicContact CB-CB 3.88Å; P44-C125 VanDerWaalsContact CA-O 3.3Å; P44-C125 WeakPolarHBondContact CA-O 3.18Å; P44-C125 WeakPolarHBondContact CG-O 3.34Å; A112-C125 WeakPolarHBondContact CB-SG 3.33Å; V117-C125 HydrophobicContact CG2-CB 4.26Å; V117-C125 CarbonylContact O-C 3.54Å; V117-C125 WeakPolarHBondContact O-CA 3.27Å
126Y98.5Very high97.9Very high80 Ų8042.5 Ų42.531%0.31422%0.22SC..  trans-66168.9153.7-75.2-70.3000110.8V117 N119 G128 D145 L146V117-Y126 PolarHBondContact O-N 2.82Å; N119-Y126 HydrophobicContact CB-CD2 4.41Å; N119-Y126 HydrophobicContact CB-CE2 3.99Å; N119-Y126 PolarHBondContact ND2-OH 3.43Å; Y126-G128 PolarHBondContact O-N 3.18Å; Y126-D145 WeakPolarHBondContact CE1-OD1 3.41Å; Y126-L146 HydrophobicContact CD1-CD2 4.03Å; Y126-L146 HydrophobicContact CD1-CG 4.44Å; Y126-L146 HydrophobicContact CE1-CD2 4.44Å; Y126-L146 HydrophobicContact CE1-CG 4.46Å
127R98.7Very high97.9Very high10 Ų1042.6 Ų42.64%0.03821%0.209CC..EExtended strand (participates in β ladder)trans-79.165.1177.8-64.7-175.8-169.9-62-19.8111.1P44 V50 E54 N144 L146 V148 R150P44-R127 HydrophobicContact CG-CG 4.31Å; V50-R127 VanDerWaalsContact CG1-CZ 3.47Å; E54-R127 IonicContact OE2-CZ 2.83Å; E54-R127 IonicContact OE2-NH1 3.21Å; E54-R127 PolarHBondContact OE2-NH1 2.96Å; R127-N144 HydrophobicContact CB-CB 3.96Å; R127-N144 PolarHBondContact N-O 2.92Å; R127-N144 PolarHBondContact O-N 3.2Å; R127-N144 VanDerWaalsContact O-N 3.13Å; R127-L146 VanDerWaalsContact CZ-O 3.26Å; R127-L146 PolarHBondContact NE-O 3.02Å; R127-L146 PolarHBondContact NH2-O 3.01Å; R127-V148 VanDerWaalsContact CD-O 3.25Å; R127-V148 WeakPolarHBondContact CD-O 3.44Å; R127-R150 VanDerWaalsContact C-NH1 3.33Å; R127-R150 PolarHBondContact O-NH1 3.09Å
128G98.7Very high98Very high0 Ų042.5 Ų42.50%021%0.209CC..EExtended strand (participates in β ladder)trans-82.2134.5178.100000112.7F41 F42 Y126 T142 R150F41-G128 CarbonylContact C-O 3.52Å; F41-G128 WeakPolarHBondContact CA-O 3.45Å; F42-G128 PolarHBondContact N-O 3.44Å; Y126-G128 PolarHBondContact O-N 3.18Å; G128-T142 CarbonylContact C-O 3.43Å; G128-T142 VanDerWaalsContact CA-O 3.31Å; G128-T142 WeakPolarHBondContact CA-O 3.47Å; G128-R150 VanDerWaalsContact C-NH1 3.28Å; G128-R150 PolarHBondContact O-NH1 3.41Å
129L98.9Very high98Very high0 Ų043.7 Ų43.70%021%0.212CC..EExtended strand (participates in β ladder)trans-130.1138.2174-178.5151.1000109.1L40 F41 F58 I131 I141 T142 V155L40-L129 CarbonylContact O-C 3.57Å; L40-L129 WeakPolarHBondContact O-CA 3.3Å; F41-L129 HydrophobicContact CB-CB 4.06Å; F41-L129 HydrophobicContact CB-CD1 3.94Å; F41-L129 HydrophobicContact CB-CG 3.99Å; F58-L129 HydrophobicContact CE1-CD1 4.4Å; F58-L129 HydrophobicContact CE2-CD1 4.39Å; F58-L129 HydrophobicContact CZ-CD1 3.65Å; L129-I131 HydrophobicContact CD2-CG1 4.04Å; L129-I141 CarbonylContact O-C 3.54Å; L129-I141 WeakPolarHBondContact O-CA 3.37Å; L129-T142 PolarHBondContact N-O 3.06Å; L129-T142 PolarHBondContact O-N 2.88Å; L129-V155 HydrophobicContact CD1-CG1 4.28Å; L129-V155 HydrophobicContact CD1-CG2 3.55Å; L129-V155 HydrophobicContact CD2-CG1 4.28Å; L129-V155 HydrophobicContact CD2-CG2 4.13Å
130F98.9Very high98.1Very high1 Ų144 Ų440%0.00421%0.212CC..EExtended strand (participates in β ladder)trans-131.5126.7-173.9-61-92.6000109.3A6 C39 L40 F42 Y115 V117 L138 Q140 I141A6-F130 HydrophobicContact CB-CD1 4.34Å; A6-F130 HydrophobicContact CB-CE1 3.86Å; C39-F130 WeakPolarHBondContact CA-O 3.33Å; L40-F130 PolarHBondContact N-O 3.33Å; L40-F130 PolarHBondContact O-N 3.38Å; F42-F130 HydrophobicContact CD2-CD2 4Å; F42-F130 AromaticContact CD2-CE2 3.72Å; F42-F130 HydrophobicContact CD2-CE2 3.72Å; F42-F130 AromaticContact CE2-CD2 3.8Å; F42-F130 HydrophobicContact CE2-CD2 3.8Å; F42-F130 AromaticContact CE2-CE2 3.65Å; F42-F130 HydrophobicContact CE2-CE2 3.65Å; Y115-F130 HydrophobicContact CD1-CB 4.38Å; Y115-F130 AromaticContact CD1-CD1 3.68Å; Y115-F130 HydrophobicContact CD1-CD1 3.68Å; Y115-F130 AromaticContact CD1-CD2 3.62Å; Y115-F130 HydrophobicContact CD1-CD2 3.62Å; Y115-F130 AromaticContact CD1-CE1 3.79Å; Y115-F130 HydrophobicContact CD1-CE1 3.79Å; Y115-F130 AromaticContact CD1-CE2 3.74Å; Y115-F130 HydrophobicContact CD1-CE2 3.74Å; Y115-F130 AromaticContact CD1-CG 3.61Å; Y115-F130 HydrophobicContact CD1-CG 3.61Å; Y115-F130 AromaticContact CD1-CZ 3.83Å; Y115-F130 HydrophobicContact CD1-CZ 3.83Å; Y115-F130 HydrophobicContact CE1-CB 4.25Å; Y115-F130 HydrophobicContact CE1-CD1 4.17Å; Y115-F130 HydrophobicContact CE1-CD2 4.27Å; Y115-F130 AromaticContact CE1-CG 3.97Å; Y115-F130 HydrophobicContact CE1-CG 3.97Å; Y115-F130 HydrophobicContact CG-CD2 4.48Å; Y115-F130 HydrophobicContact CG-CE2 4.26Å; Y115-F130 HydrophobicContact CG-CZ 4.35Å; Y115-F130 VanDerWaalsContact O-CZ 3.29Å; Y115-F130 WeakPolarHBondContact O-CZ 3.16Å; V117-F130 HydrophobicContact CG1-CE2 3.75Å; V117-F130 HydrophobicContact CG1-CZ 3.6Å; F130-L138 HydrophobicContact CB-CD1 3.79Å; F130-L138 HydrophobicContact CD1-CD1 3.79Å; F130-L138 HydrophobicContact CD1-CD2 4.09Å; F130-L138 HydrophobicContact CG-CD1 4.29Å; F130-Q140 WeakPolarHBondContact CA-O 3.49Å; F130-I141 HydrophobicContact CD1-CB 4.45Å; F130-I141 HydrophobicContact CD1-CD1 4.39Å; F130-I141 HydrophobicContact CD1-CG1 3.81Å; F130-I141 HydrophobicContact CD1-CG2 4.28Å; F130-I141 HydrophobicContact CE1-CB 4.33Å; F130-I141 HydrophobicContact CE1-CD1 4.03Å; F130-I141 HydrophobicContact CE1-CG1 3.83Å; F130-I141 HydrophobicContact CE1-CG2 3.76Å; F130-I141 HydrophobicContact CZ-CG2 4.21Å
131I98.9Very high98.3Very high0 Ų039.2 Ų39.20%019%0.194CC..EExtended strand (participates in β ladder)trans-101.5119.2169.5-58.7174.4000108.2Y37 V38 L129 R139 Q140 V155 L158 L159 F162Y37-I131 HydrophobicContact CD1-CG2 3.88Å; Y37-I131 HydrophobicContact CE1-CG2 4.17Å; V38-I131 WeakPolarHBondContact O-CA 3.46Å; L129-I131 HydrophobicContact CD2-CG1 4.04Å; I131-R139 PolarHBondContact O-N 2.96Å; I131-Q140 HydrophobicContact CB-CB 3.93Å; I131-Q140 HydrophobicContact CD1-CB 4.1Å; I131-Q140 HydrophobicContact CD1-CG 4.38Å; I131-Q140 HydrophobicContact CG1-CB 4.19Å; I131-Q140 PolarHBondContact N-O 3.35Å; I131-Q140 VanDerWaalsContact N-O 3.1Å; I131-Q140 PolarHBondContact O-N 3.23Å; I131-V155 HydrophobicContact CD1-CG1 4.35Å; I131-L158 HydrophobicContact CD1-CB 3.64Å; I131-L158 HydrophobicContact CD1-CD1 4.35Å; I131-L159 HydrophobicContact CD1-CD2 4.44Å; I131-L159 HydrophobicContact CD1-CG 4.24Å; I131-L159 HydrophobicContact CG2-CD2 3.58Å; I131-L159 HydrophobicContact CG2-CG 4.47Å; I131-F162 HydrophobicContact CG2-CD2 4.36Å
132I98.9Very high98.4Very high1 Ų132.2 Ų32.21%0.00516%0.164CC..EExtended strand (participates in β ladder)trans-113.2132.1-179.8-52166.3000107.2A12 L30 Y37 V38 Y115 G136 I137 L138A12-I132 HydrophobicContact CB-CB 4.47Å; A12-I132 HydrophobicContact CB-CD1 3.6Å; A12-I132 HydrophobicContact CB-CG1 3.77Å; A12-I132 HydrophobicContact CB-CG2 3.86Å; L30-I132 HydrophobicContact CD1-CD1 3.91Å; L30-I132 HydrophobicContact CD2-CD1 4.31Å; Y37-I132 CarbonylContact C-O 3.59Å; Y37-I132 VanDerWaalsContact CA-O 3.29Å; Y37-I132 WeakPolarHBondContact CA-O 3.19Å; V38-I132 HydrophobicContact CB-CB 4.2Å; V38-I132 HydrophobicContact CB-CD1 4.43Å; V38-I132 PolarHBondContact N-O 3.09Å; V38-I132 PolarHBondContact O-N 3.33Å; Y115-I132 HydrophobicContact CE1-CD1 4.49Å; I132-G136 VanDerWaalsContact CG2-C 3.5Å; I132-I137 WeakPolarHBondContact CA-O 3.36Å; I132-L138 HydrophobicContact CG1-CD1 4.06Å
133D98.7Very high98.5Very high6 Ų631.9 Ų31.93%0.03216%0.162CC..  trans-79.7178.1-179.271.716.3000113.5Y37 K135 G136 I137 R139Y37-D133 HydrophobicContact CD1-CB 4.45Å; Y37-D133 HydrophobicContact CE1-CB 3.93Å; Y37-D133 HydrophobicContact CE2-CB 4.09Å; D133-K135 PolarHBondContact O-N 3.43Å; D133-K135 VanDerWaalsContact O-N 3.13Å; D133-K135 WeakPolarHBondContact OD1-CA 3.46Å; D133-K135 WeakPolarHBondContact OD1-CB 3.43Å; D133-K135 PolarHBondContact OD1-N 3.21Å; D133-G136 PolarHBondContact O-N 3.08Å; D133-G136 PolarHBondContact OD1-N 2.87Å; D133-G136 VanDerWaalsContact OD1-N 3.14Å; D133-I137 PolarHBondContact N-O 2.93Å; D133-I137 WeakPolarHBondContact OD1-CB 3.13Å; D133-I137 PolarHBondContact OD1-N 3.29Å; D133-R139 HydrophobicContact CB-CG 3.81Å; D133-R139 WeakPolarHBondContact OD2-CD 3.47Å; D133-R139 IonicContact OD2-CZ 3.41Å; D133-R139 IonicContact OD2-NE 3.77Å; D133-R139 IonicContact OD2-NH1 3.35Å; D133-R139 PolarHBondContact OD2-NH1 3.06Å
134D98.1Very high98.5Very high59 Ų5933 Ų3332%0.31616%0.164SC..THydrogen-bonded Turntrans-63.5-14.3-179.568.4-35000114.5G35 R36 Y37G35-D134 WeakPolarHBondContact CA-O 3.07Å; G35-D134 PolarHBondContact N-O 2.83Å; R36-D134 WeakPolarHBondContact O-CA 3.23Å; Y37-D134 HydrophobicContact CD2-CB 4.4Å
135K97.9Very high98.5Very high142 Ų14236.5 Ų36.562%0.61718%0.183SC*.THydrogen-bonded Turntrans-96.8-2.6175.4-61159.9-167.2162.10112.1D133 I137D133-K135 PolarHBondContact O-N 3.43Å; D133-K135 VanDerWaalsContact O-N 3.13Å; D133-K135 WeakPolarHBondContact OD1-CA 3.46Å; D133-K135 WeakPolarHBondContact OD1-CB 3.43Å; D133-K135 PolarHBondContact OD1-N 3.21Å; K135-I137 HydrophobicContact CB-CG1 4.18Å
136G98.1Very high98.5Very high25 Ų2539 Ų3926%0.25820%0.196SC..SBendtrans81.816.8-176.100000113.6P11 A12 I132 D133P11-G136 WeakPolarHBondContact CA-O 3.26Å; A12-G136 PolarHBondContact N-O 3.36Å; I132-G136 VanDerWaalsContact CG2-C 3.5Å; D133-G136 PolarHBondContact O-N 3.08Å; D133-G136 PolarHBondContact OD1-N 2.87Å; D133-G136 VanDerWaalsContact OD1-N 3.14Å
137I98.5Very high98.4Very high44 Ų4439.8 Ų39.823%0.22621%0.211CC..BIsolated β-bridgetrans-90.1133.7178.4-55-57.9000109.6K10 P11 I132 D133 K135 R139K10-I137 WeakPolarHBondContact O-CA 3.45Å; P11-I137 HydrophobicContact CG-CD1 4.07Å; I132-I137 WeakPolarHBondContact CA-O 3.36Å; D133-I137 PolarHBondContact N-O 2.93Å; D133-I137 WeakPolarHBondContact OD1-CB 3.13Å; D133-I137 PolarHBondContact OD1-N 3.29Å; K135-I137 HydrophobicContact CB-CG1 4.18Å; I137-R139 PolarHBondContact O-N 3.39Å
138L98.8Very high98.4Very high0 Ų043.4 Ų43.40%023%0.234CC..EExtended strand (participates in β ladder)trans-73.7123.2176.6-177.664000110.7A6 G9 K10 A12 F130 I132 I141A6-L138 HydrophobicContact CB-CD2 3.74Å; G9-L138 PolarHBondContact N-O 3.48Å; K10-L138 PolarHBondContact O-N 3.15Å; A12-L138 HydrophobicContact CB-CB 4.31Å; F130-L138 HydrophobicContact CB-CD1 3.79Å; F130-L138 HydrophobicContact CD1-CD1 3.79Å; F130-L138 HydrophobicContact CD1-CD2 4.09Å; F130-L138 HydrophobicContact CG-CD1 4.29Å; I132-L138 HydrophobicContact CG1-CD1 4.06Å; L138-I141 HydrophobicContact CD2-CD1 3.79Å; L138-I141 HydrophobicContact CD2-CG1 3.89Å; L138-I141 HydrophobicContact CG-CG1 4.35Å
139R98.8Very high98.3Very high52 Ų5245 Ų4520%0.19625%0.25CC..EExtended strand (participates in β ladder)trans-107.5-28.1-175.2-54.4-57.8-73.5-84.6-7.2113.5I131 D133 I137 F162 D166I131-R139 PolarHBondContact O-N 2.96Å; D133-R139 HydrophobicContact CB-CG 3.81Å; D133-R139 WeakPolarHBondContact OD2-CD 3.47Å; D133-R139 IonicContact OD2-CZ 3.41Å; D133-R139 IonicContact OD2-NE 3.77Å; D133-R139 IonicContact OD2-NH1 3.35Å; D133-R139 PolarHBondContact OD2-NH1 3.06Å; I137-R139 PolarHBondContact O-N 3.39Å; R139-F162 HydrophobicContact CB-CD1 4Å; R139-F162 HydrophobicContact CB-CD2 4.13Å; R139-F162 HydrophobicContact CB-CE1 3.8Å; R139-F162 HydrophobicContact CB-CE2 3.96Å; R139-F162 HydrophobicContact CB-CG 4.16Å; R139-F162 HydrophobicContact CB-CZ 3.78Å; R139-F162 HydrophobicContact CG-CD1 4.47Å; R139-F162 VanDerWaalsContact O-CZ 3.29Å; R139-F162 WeakPolarHBondContact O-CZ 3.24Å; R139-D166 IonicContact CZ-OD1 2.7Å; R139-D166 IonicContact NH1-OD1 2.82Å; R139-D166 PolarHBondContact NH1-OD1 3.01Å; R139-D166 IonicContact NH1-OD2 2.84Å; R139-D166 PolarHBondContact NH1-OD2 2.95Å; R139-D166 IonicContact NH2-OD1 3.29Å; R139-D166 PolarHBondContact NH2-OD1 2.76Å
140Q98.8Very high98.3Very high26 Ų2646.3 Ų46.312%0.12126%0.255CS..EExtended strand (participates in β ladder)trans-153145.3-172.3-162.6-84.2-28.400111.8F130 I131 T142 L158 F162F130-Q140 WeakPolarHBondContact CA-O 3.49Å; I131-Q140 HydrophobicContact CB-CB 3.93Å; I131-Q140 HydrophobicContact CD1-CB 4.1Å; I131-Q140 HydrophobicContact CD1-CG 4.38Å; I131-Q140 HydrophobicContact CG1-CB 4.19Å; I131-Q140 PolarHBondContact N-O 3.35Å; I131-Q140 VanDerWaalsContact N-O 3.1Å; I131-Q140 PolarHBondContact O-N 3.23Å; Q140-T142 PolarHBondContact NE2-OG1 3.13Å; Q140-L158 HydrophobicContact CG-CD1 4Å; Q140-L158 HydrophobicContact CG-CD2 4.45Å; Q140-F162 HydrophobicContact CB-CE2 3.7Å; Q140-F162 HydrophobicContact CB-CZ 4.01Å; Q140-F162 HydrophobicContact CG-CE2 4.18Å; Q140-F162 HydrophobicContact CG-CZ 4.48Å
141I98.7Very high98.3Very high55 Ų5550.6 Ų50.628%0.28228%0.278SS..EExtended strand (participates in β ladder)trans-133.2125.1175.4-54.8177.9000108.5I8 L129 F130 L138 I143I8-I141 HydrophobicContact CD1-CD1 4.41Å; I8-I141 HydrophobicContact CD1-CG1 4.25Å; I8-I141 HydrophobicContact CG1-CD1 3.93Å; I8-I141 HydrophobicContact CG1-CG1 3.98Å; L129-I141 CarbonylContact O-C 3.54Å; L129-I141 WeakPolarHBondContact O-CA 3.37Å; F130-I141 HydrophobicContact CD1-CB 4.45Å; F130-I141 HydrophobicContact CD1-CD1 4.39Å; F130-I141 HydrophobicContact CD1-CG1 3.81Å; F130-I141 HydrophobicContact CD1-CG2 4.28Å; F130-I141 HydrophobicContact CE1-CB 4.33Å; F130-I141 HydrophobicContact CE1-CD1 4.03Å; F130-I141 HydrophobicContact CE1-CG1 3.83Å; F130-I141 HydrophobicContact CE1-CG2 3.76Å; F130-I141 HydrophobicContact CZ-CG2 4.21Å; L138-I141 HydrophobicContact CD2-CD1 3.79Å; L138-I141 HydrophobicContact CD2-CG1 3.89Å; L138-I141 HydrophobicContact CG-CG1 4.35Å; I141-I143 HydrophobicContact CG2-CD1 3.98Å; I141-I143 HydrophobicContact CG2-CG1 3.82Å
142T98.7Very high98.3Very high41 Ų4151 Ų5125%0.25228%0.28SS..EExtended strand (participates in β ladder)trans-118126.1164.8-62.50000108.4G128 L129 Q140 N144 R150G128-T142 CarbonylContact C-O 3.43Å; G128-T142 VanDerWaalsContact CA-O 3.31Å; G128-T142 WeakPolarHBondContact CA-O 3.47Å; L129-T142 PolarHBondContact N-O 3.06Å; L129-T142 PolarHBondContact O-N 2.88Å; Q140-T142 PolarHBondContact NE2-OG1 3.13Å; T142-N144 WeakPolarHBondContact CG2-OD1 3.45Å; T142-R150 HydrophobicContact CG2-CG 4.46Å
143I98.4Very high98.3Very high88 Ų8855.3 Ų55.345%0.45130%0.304SS..EExtended strand (participates in β ladder)trans-126113.5173-57.9175.4000108.2V117 I141V117-I143 HydrophobicContact CG1-CD1 4.16Å; V117-I143 HydrophobicContact CG1-CG1 4.48Å; I141-I143 HydrophobicContact CG2-CD1 3.98Å; I141-I143 HydrophobicContact CG2-CG1 3.82Å
144N98.5Very high98.3Very high39 Ų3958.6 Ų58.621%0.20932%0.319CS..EExtended strand (participates in β ladder)trans-97149.3170.6-68.317.2000110.2R127 T142 V148 G149R127-N144 HydrophobicContact CB-CB 3.96Å; R127-N144 PolarHBondContact N-O 2.92Å; R127-N144 PolarHBondContact O-N 3.2Å; R127-N144 VanDerWaalsContact O-N 3.13Å; T142-N144 WeakPolarHBondContact CG2-OD1 3.45Å; N144-V148 WeakPolarHBondContact CB-O 3.35Å; N144-V148 PolarHBondContact ND2-O 2.96Å; N144-V148 VanDerWaalsContact ND2-O 3.11Å; N144-G149 PolarHBondContact ND2-O 3.13Å
145D97.5Very high98.3Very high98 Ų9856 Ų5652%0.52431%0.305SS..  trans-65.7164.4163.3-167.216.3000110.8Y126 V148Y126-D145 WeakPolarHBondContact CE1-OD1 3.41Å; D145-V148 PolarHBondContact O-N 3.33Å
146L97.1Very high98.4Very high51 Ų5149.8 Ų49.827%0.26728%0.278SS..THydrogen-bonded Turntrans-54.2-39.6-171.7-53.1-177.5000115.5P44 L122 L124 Y126 R127 V148P44-L146 HydrophobicContact CB-CD2 4.25Å; P44-L146 HydrophobicContact CG-CD2 3.65Å; L122-L146 HydrophobicContact CD1-CD1 4.38Å; L124-L146 HydrophobicContact CD1-CD1 4.49Å; L124-L146 HydrophobicContact CD1-CD2 3.98Å; Y126-L146 HydrophobicContact CD1-CD2 4.03Å; Y126-L146 HydrophobicContact CD1-CG 4.44Å; Y126-L146 HydrophobicContact CE1-CD2 4.44Å; Y126-L146 HydrophobicContact CE1-CG 4.46Å; R127-L146 VanDerWaalsContact CZ-O 3.26Å; R127-L146 PolarHBondContact NE-O 3.02Å; R127-L146 PolarHBondContact NH2-O 3.01Å; L146-V148 VanDerWaalsContact C-N 3.34Å; L146-V148 PolarHBondContact O-N 3.05Å
147P97.4Very high98.4Very high97 Ų9750.8 Ų50.863%0.6327%0.274SS*.THydrogen-bonded Turntrans-80.1-9.3-171.729.5-32.7000114.7
148V98.1Very high98.4Very high87 Ų8749.8 Ų49.853%0.52727%0.269SS..  trans-118.3115.3-171.4-175.60000111.9R127 N144 D145 L146R127-V148 VanDerWaalsContact CD-O 3.25Å; R127-V148 WeakPolarHBondContact CD-O 3.44Å; N144-V148 WeakPolarHBondContact CB-O 3.35Å; N144-V148 PolarHBondContact ND2-O 2.96Å; N144-V148 VanDerWaalsContact ND2-O 3.11Å; D145-V148 PolarHBondContact O-N 3.33Å; L146-V148 VanDerWaalsContact C-N 3.34Å; L146-V148 PolarHBondContact O-N 3.05Å
149G97.5Very high98.4Very high32 Ų3249.8 Ų49.833%0.3327%0.269SS..  trans-67.8157.7174.800000113.6N144N144-G149 PolarHBondContact ND2-O 3.13Å
150R98.7Very high98.4Very high28 Ų2850.3 Ų50.311%0.10627%0.274CS..  trans-84.6163.8175.6-70.6160.7-71.3-158-6.2112F42 E54 R127 G128 T142F42-R150 VanDerWaalsContact O-CZ 3.29Å; F42-R150 PolarHBondContact O-NH1 2.93Å; F42-R150 PolarHBondContact O-NH2 2.87Å; E54-R150 VanDerWaalsContact CD-NH2 3.28Å; E54-R150 WeakPolarHBondContact OE1-CB 3.41Å; E54-R150 IonicContact OE1-CZ 2.71Å; E54-R150 PolarHBondContact OE1-N 3.31Å; E54-R150 IonicContact OE1-NE 2.8Å; E54-R150 PolarHBondContact OE1-NE 2.89Å; E54-R150 IonicContact OE1-NH2 2.82Å; E54-R150 PolarHBondContact OE1-NH2 3.04Å; E54-R150 IonicContact OE2-CZ 3.81Å; E54-R150 IonicContact OE2-NE 3.54Å; E54-R150 IonicContact OE2-NH2 3.22Å; E54-R150 PolarHBondContact OE2-NH2 3.41Å; R127-R150 VanDerWaalsContact C-NH1 3.33Å; R127-R150 PolarHBondContact O-NH1 3.09Å; G128-R150 VanDerWaalsContact C-NH1 3.28Å; G128-R150 PolarHBondContact O-NH1 3.41Å; T142-R150 HydrophobicContact CG2-CG 4.46Å
151N98.6Very high98.4Very high91 Ų9149.6 Ų49.649%0.48727%0.273SS..  trans-105.5116.4179-176.1-7.3000111.1D153 E154 V155N151-D153 VanDerWaalsContact C-N 3.33Å; N151-D153 PolarHBondContact O-N 3.43Å; N151-D153 WeakPolarHBondContact OD1-CB 3.23Å; N151-D153 PolarHBondContact OD1-N 2.8Å; N151-E154 HydrophobicContact CB-CB 4.15Å; N151-E154 PolarHBondContact O-N 2.96Å; N151-V155 WeakPolarHBondContact O-CG2 3.24Å; N151-V155 PolarHBondContact O-N 2.79Å
152V98.6Very high98.4Very high9 Ų948.9 Ų48.96%0.05527%0.268CS..Hα-helixtrans-65.9-33.4179-177.50000112.2F58 R61 F65 E154 V155 L156F58-V152 HydrophobicContact CD1-CG1 4.26Å; F58-V152 HydrophobicContact CD1-CG2 4.28Å; F58-V152 HydrophobicContact CD2-CG2 4.19Å; F58-V152 HydrophobicContact CE1-CG1 4.24Å; F58-V152 HydrophobicContact CE1-CG2 4.18Å; F58-V152 HydrophobicContact CE2-CG2 4.08Å; F58-V152 HydrophobicContact CG-CG2 4.28Å; F58-V152 HydrophobicContact CZ-CG2 4.07Å; R61-V152 HydrophobicContact CB-CG1 4.49Å; F65-V152 HydrophobicContact CE2-CG1 3.91Å; F65-V152 HydrophobicContact CZ-CG1 3.85Å; V152-E154 VanDerWaalsContact C-N 3.31Å; V152-E154 PolarHBondContact O-N 3.23Å; V152-V155 PolarHBondContact O-N 3.25Å; V152-L156 HydrophobicContact CG1-CD1 4.21Å; V152-L156 PolarHBondContact O-N 3.36Å
153D98.6Very high98.3Very high92 Ų9251.6 Ų51.649%0.49227%0.273SS..Hα-helixtrans-64.6-37.6177.8-65.4-48.2000111.9R61 N151 V155 L156 R157R61-D153 IonicContact CZ-OD1 2.76Å; R61-D153 IonicContact NH1-OD1 3.83Å; R61-D153 PolarHBondContact NH1-OD1 3.38Å; R61-D153 IonicContact NH1-OD2 3.27Å; R61-D153 IonicContact NH2-OD1 2.76Å; R61-D153 PolarHBondContact NH2-OD1 3.15Å; N151-D153 VanDerWaalsContact C-N 3.33Å; N151-D153 PolarHBondContact O-N 3.43Å; N151-D153 WeakPolarHBondContact OD1-CB 3.23Å; N151-D153 PolarHBondContact OD1-N 2.8Å; D153-V155 VanDerWaalsContact C-N 3.35Å; D153-L156 PolarHBondContact O-N 3.23Å; D153-R157 WeakPolarHBondContact O-CB 3.17Å; D153-R157 PolarHBondContact O-N 3Å
154E98.7Very high98.3Very high74 Ų7449.7 Ų49.735%0.34626%0.262SS..Hα-helixtrans-69.1-36.7177.5178.356.5-166.100111.5N151 V152 R157 L158N151-E154 HydrophobicContact CB-CB 4.15Å; N151-E154 PolarHBondContact O-N 2.96Å; V152-E154 VanDerWaalsContact C-N 3.31Å; V152-E154 PolarHBondContact O-N 3.23Å; E154-R157 PolarHBondContact O-N 2.93Å; E154-R157 IonicContact OE1-CZ 3.67Å; E154-R157 IonicContact OE1-NE 2.75Å; E154-R157 PolarHBondContact OE1-NE 3.43Å; E154-R157 IonicContact OE1-NH2 3.72Å; E154-R157 PolarHBondContact OE1-NH2 3.48Å; E154-R157 WeakPolarHBondContact OE2-CD 3.36Å; E154-R157 IonicContact OE2-CZ 2.74Å; E154-R157 IonicContact OE2-NE 3.43Å; E154-R157 PolarHBondContact OE2-NE 2.8Å; E154-R157 IonicContact OE2-NH2 3.73Å; E154-L158 HydrophobicContact CG-CD1 4.08Å; E154-L158 WeakPolarHBondContact O-CB 3.46Å; E154-L158 VanDerWaalsContact O-CG 3.28Å; E154-L158 WeakPolarHBondContact O-CG 3.41Å; E154-L158 PolarHBondContact O-N 3.24Å
155V98.7Very high98.3Very high6 Ų649.4 Ų49.44%0.03626%0.262CS..Hα-helixtrans-64.9-43.1175.7-178.30000110.7F58 F65 L129 I131 N151 V152 D153 L158 L159F58-V155 HydrophobicContact CE1-CB 4.4Å; F58-V155 HydrophobicContact CE1-CG1 4.26Å; F58-V155 HydrophobicContact CE1-CG2 4.39Å; F58-V155 HydrophobicContact CZ-CG2 4.1Å; F65-V155 HydrophobicContact CE1-CG1 3.85Å; F65-V155 HydrophobicContact CZ-CG1 4.33Å; L129-V155 HydrophobicContact CD1-CG1 4.28Å; L129-V155 HydrophobicContact CD1-CG2 3.55Å; L129-V155 HydrophobicContact CD2-CG1 4.28Å; L129-V155 HydrophobicContact CD2-CG2 4.13Å; I131-V155 HydrophobicContact CD1-CG1 4.35Å; N151-V155 WeakPolarHBondContact O-CG2 3.24Å; N151-V155 PolarHBondContact O-N 2.79Å; V152-V155 PolarHBondContact O-N 3.25Å; D153-V155 VanDerWaalsContact C-N 3.35Å; V155-L158 PolarHBondContact O-N 2.91Å; V155-L159 HydrophobicContact CG1-CD1 4.28Å; V155-L159 WeakPolarHBondContact O-CG 3.18Å; V155-L159 PolarHBondContact O-N 3.11Å
156L98.7Very high98.3Very high10 Ų1047.7 Ų47.75%0.05225%0.252CS..Hα-helixtrans-62.6-45.1175.1-73.5164.6000111.5E64 F65 L68 V152 D153 L158 L159 E160E64-L156 HydrophobicContact CB-CD1 4.18Å; E64-L156 HydrophobicContact CB-CD2 3.85Å; E64-L156 WeakPolarHBondContact OE2-CD1 3.49Å; F65-L156 HydrophobicContact CD1-CD2 4.07Å; F65-L156 HydrophobicContact CD2-CD2 4.03Å; F65-L156 HydrophobicContact CE1-CD2 3.92Å; F65-L156 HydrophobicContact CE1-CG 4.27Å; F65-L156 HydrophobicContact CE2-CD1 4.44Å; F65-L156 HydrophobicContact CE2-CD2 3.86Å; F65-L156 HydrophobicContact CE2-CG 4.14Å; F65-L156 HydrophobicContact CG-CD2 4.12Å; F65-L156 HydrophobicContact CZ-CD2 3.79Å; F65-L156 HydrophobicContact CZ-CG 3.84Å; L68-L156 HydrophobicContact CD1-CD2 3.82Å; V152-L156 HydrophobicContact CG1-CD1 4.21Å; V152-L156 PolarHBondContact O-N 3.36Å; D153-L156 PolarHBondContact O-N 3.23Å; L156-L158 VanDerWaalsContact C-N 3.31Å; L156-L158 PolarHBondContact O-N 3.32Å; L156-L159 WeakPolarHBondContact O-CB 3.44Å; L156-L159 PolarHBondContact O-N 3.32Å; L156-E160 WeakPolarHBondContact O-CG 3.34Å; L156-E160 PolarHBondContact O-N 2.75Å
157R98.7Very high98.2Very high46 Ų4649.3 Ų49.317%0.17427%0.268CS..Hα-helixtrans-57.4-44.1176.2-169.2-162.671.971.14.2111.9D153 E154 E160 A161 W176 K177D153-R157 WeakPolarHBondContact O-CB 3.17Å; D153-R157 PolarHBondContact O-N 3Å; E154-R157 PolarHBondContact O-N 2.93Å; E154-R157 IonicContact OE1-CZ 3.67Å; E154-R157 IonicContact OE1-NE 2.75Å; E154-R157 PolarHBondContact OE1-NE 3.43Å; E154-R157 IonicContact OE1-NH2 3.72Å; E154-R157 PolarHBondContact OE1-NH2 3.48Å; E154-R157 WeakPolarHBondContact OE2-CD 3.36Å; E154-R157 IonicContact OE2-CZ 2.74Å; E154-R157 IonicContact OE2-NE 3.43Å; E154-R157 PolarHBondContact OE2-NE 2.8Å; E154-R157 IonicContact OE2-NH2 3.73Å; R157-E160 PolarHBondContact O-N 2.94Å; R157-A161 WeakPolarHBondContact O-CB 3.17Å; R157-A161 PolarHBondContact O-N 2.85Å; R157-W176 VanDerWaalsContact CD-O 3.22Å; R157-W176 WeakPolarHBondContact CD-O 3.38Å; R157-W176 VanDerWaalsContact CG-O 3.27Å; R157-W176 WeakPolarHBondContact CG-O 3.4Å; R157-W176 PolarHBondContact NH1-O 3.08Å; R157-K177 HydrophobicContact CG-CG 4.39Å
158L98.8Very high98.2Very high23 Ų2350.1 Ų50.112%0.1226%0.263CS..Hα-helixtrans-65.5-43.1177.4-73.7164.8000111.8I131 Q140 E154 V155 L156 E160 A161 F162I131-L158 HydrophobicContact CD1-CB 3.64Å; I131-L158 HydrophobicContact CD1-CD1 4.35Å; Q140-L158 HydrophobicContact CG-CD1 4Å; Q140-L158 HydrophobicContact CG-CD2 4.45Å; E154-L158 HydrophobicContact CG-CD1 4.08Å; E154-L158 WeakPolarHBondContact O-CB 3.46Å; E154-L158 VanDerWaalsContact O-CG 3.28Å; E154-L158 WeakPolarHBondContact O-CG 3.41Å; E154-L158 PolarHBondContact O-N 3.24Å; V155-L158 PolarHBondContact O-N 2.91Å; L156-L158 VanDerWaalsContact C-N 3.31Å; L156-L158 PolarHBondContact O-N 3.32Å; L158-E160 PolarHBondContact O-N 3.15Å; L158-A161 PolarHBondContact O-N 3.42Å; L158-F162 HydrophobicContact CB-CE2 4.4Å; L158-F162 HydrophobicContact CD2-CE2 4.47Å; L158-F162 WeakPolarHBondContact O-CD2 3.48Å; L158-F162 PolarHBondContact O-N 2.92Å
159L98.5Very high98Very high0 Ų048.6 Ų48.60%026%0.264CS..Hα-helixtrans-59.2-46.3175.1-77.2167.6000111.7Y37 F65 L68 C70 I131 V155 L156 A161 F162 R163Y37-L159 HydrophobicContact CD1-CD2 3.62Å; Y37-L159 HydrophobicContact CE1-CD2 4.4Å; Y37-L159 HydrophobicContact CG-CD2 4.24Å; F65-L159 HydrophobicContact CD1-CD1 3.36Å; F65-L159 HydrophobicContact CE1-CD1 3.48Å; F65-L159 VanDerWaalsContact CE1-CD1 3.48Å; L68-L159 HydrophobicContact CD1-CB 4.21Å; C70-L159 HydrophobicContact CB-CD1 4.13Å; C70-L159 HydrophobicContact CB-CD2 4.21Å; I131-L159 HydrophobicContact CD1-CD2 4.44Å; I131-L159 HydrophobicContact CD1-CG 4.24Å; I131-L159 HydrophobicContact CG2-CD2 3.58Å; I131-L159 HydrophobicContact CG2-CG 4.47Å; V155-L159 HydrophobicContact CG1-CD1 4.28Å; V155-L159 WeakPolarHBondContact O-CG 3.18Å; V155-L159 PolarHBondContact O-N 3.11Å; L156-L159 WeakPolarHBondContact O-CB 3.44Å; L156-L159 PolarHBondContact O-N 3.32Å; L159-A161 VanDerWaalsContact C-N 3.33Å; L159-A161 PolarHBondContact O-N 3.49Å; L159-F162 PolarHBondContact O-N 3.49Å; L159-R163 WeakPolarHBondContact O-CB 3.3Å; L159-R163 VanDerWaalsContact O-CG 3.27Å; L159-R163 WeakPolarHBondContact O-CG 3.45Å; L159-R163 PolarHBondContact O-N 3.26Å
160E98.4Very high98Very high63 Ų6349.3 Ų49.329%0.29426%0.259SS..Hα-helixtrans-62.1-41.6176.5-69.8176.6131.500111.6L68 L156 R157 L158 R163 F164 W176 P178L68-E160 HydrophobicContact CD1-CG 3.7Å; L68-E160 HydrophobicContact CD2-CG 3.77Å; L68-E160 HydrophobicContact CG-CG 4.4Å; L156-E160 WeakPolarHBondContact O-CG 3.34Å; L156-E160 PolarHBondContact O-N 2.75Å; R157-E160 PolarHBondContact O-N 2.94Å; L158-E160 PolarHBondContact O-N 3.15Å; E160-R163 PolarHBondContact O-N 2.77Å; E160-F164 WeakPolarHBondContact O-CB 3.37Å; E160-F164 PolarHBondContact O-N 2.99Å; E160-W176 HydrophobicContact CB-CH2 4.43Å; E160-W176 HydrophobicContact CB-CZ3 4.09Å; E160-P178 HydrophobicContact CB-CG 4.19Å; E160-P178 HydrophobicContact CG-CG 4.25Å; E160-P178 WeakPolarHBondContact OE1-CG 3.44Å; E160-P178 WeakPolarHBondContact OE2-CD 3.37Å; E160-P178 WeakPolarHBondContact OE2-CG 3.46Å
161A98.6Very high97.9Very high11 Ų1150.6 Ų50.69%0.09127%0.27CS..Hα-helixtrans-63.2-49.6178.100000111.6R157 L158 L159 R163 F164 T165 C172 W176R157-A161 WeakPolarHBondContact O-CB 3.17Å; R157-A161 PolarHBondContact O-N 2.85Å; L158-A161 PolarHBondContact O-N 3.42Å; L159-A161 VanDerWaalsContact C-N 3.33Å; L159-A161 PolarHBondContact O-N 3.49Å; A161-R163 PolarHBondContact O-N 3.43Å; A161-F164 WeakPolarHBondContact O-CB 3.32Å; A161-F164 PolarHBondContact O-N 3.09Å; A161-F164 VanDerWaalsContact O-N 3.16Å; A161-T165 WeakPolarHBondContact O-CG2 3.22Å; A161-T165 PolarHBondContact O-N 2.97Å; A161-T165 PolarHBondContact O-OG1 3.07Å; A161-C172 HydrophobicContact CB-CB 4.38Å; A161-W176 HydrophobicContact CB-CE3 3.71Å; A161-W176 HydrophobicContact CB-CZ3 3.75Å
162F98.6Very high97.9Very high40 Ų4047.9 Ų47.918%0.17526%0.258CS..Hα-helixtrans-61.1-44.6178.5-74.1-60.6000111.8Y37 I131 R139 Q140 L158 L159 F164 T165 D166Y37-F162 HydrophobicContact CE1-CB 3.89Å; Y37-F162 WeakPolarHBondContact OH-CB 3.42Å; I131-F162 HydrophobicContact CG2-CD2 4.36Å; R139-F162 HydrophobicContact CB-CD1 4Å; R139-F162 HydrophobicContact CB-CD2 4.13Å; R139-F162 HydrophobicContact CB-CE1 3.8Å; R139-F162 HydrophobicContact CB-CE2 3.96Å; R139-F162 HydrophobicContact CB-CG 4.16Å; R139-F162 HydrophobicContact CB-CZ 3.78Å; R139-F162 HydrophobicContact CG-CD1 4.47Å; R139-F162 VanDerWaalsContact O-CZ 3.29Å; R139-F162 WeakPolarHBondContact O-CZ 3.24Å; Q140-F162 HydrophobicContact CB-CE2 3.7Å; Q140-F162 HydrophobicContact CB-CZ 4.01Å; Q140-F162 HydrophobicContact CG-CE2 4.18Å; Q140-F162 HydrophobicContact CG-CZ 4.48Å; L158-F162 HydrophobicContact CB-CE2 4.4Å; L158-F162 HydrophobicContact CD2-CE2 4.47Å; L158-F162 WeakPolarHBondContact O-CD2 3.48Å; L158-F162 PolarHBondContact O-N 2.92Å; L159-F162 PolarHBondContact O-N 3.49Å; F162-F164 VanDerWaalsContact C-N 3.29Å; F162-F164 PolarHBondContact O-N 3.16Å; F162-T165 PolarHBondContact O-N 3.2Å; F162-T165 PolarHBondContact O-OG1 3.15Å; F162-D166 WeakPolarHBondContact O-CB 3.13Å; F162-D166 VanDerWaalsContact O-CG 3.26Å; F162-D166 PolarHBondContact O-N 3.12Å
163R97.8Very high97.8Very high99 Ų9948.5 Ų48.537%0.37426%0.262SS..Hα-helixtrans-59.1-39.9174.9-73.117964.681.912.4112.6Y37 L68 L159 E160 A161 S167Y37-R163 HydrophobicContact CD2-CG 4.31Å; Y37-R163 HydrophobicContact CE2-CG 3.9Å; L68-R163 VanDerWaalsContact O-CD 3.26Å; L68-R163 WeakPolarHBondContact O-CD 3.14Å; L68-R163 VanDerWaalsContact O-CZ 3.26Å; L68-R163 PolarHBondContact O-NE 3.28Å; L68-R163 PolarHBondContact O-NH1 2.95Å; L159-R163 WeakPolarHBondContact O-CB 3.3Å; L159-R163 VanDerWaalsContact O-CG 3.27Å; L159-R163 WeakPolarHBondContact O-CG 3.45Å; L159-R163 PolarHBondContact O-N 3.26Å; E160-R163 PolarHBondContact O-N 2.77Å; A161-R163 PolarHBondContact O-N 3.43Å; R163-S167 PolarHBondContact O-N 2.89Å; R163-S167 PolarHBondContact O-OG 3.19Å
164F97.9Very high97.8Very high47 Ų4748.5 Ų48.521%0.20628%0.275CS..Hα-helixtrans-62.7-51.8175.9-176.7-87.4000110.8E160 A161 F162 D166 S167 H168 E170 W176 T182E160-F164 WeakPolarHBondContact O-CB 3.37Å; E160-F164 PolarHBondContact O-N 2.99Å; A161-F164 WeakPolarHBondContact O-CB 3.32Å; A161-F164 PolarHBondContact O-N 3.09Å; A161-F164 VanDerWaalsContact O-N 3.16Å; F162-F164 VanDerWaalsContact C-N 3.29Å; F162-F164 PolarHBondContact O-N 3.16Å; F164-D166 VanDerWaalsContact C-N 3.31Å; F164-D166 PolarHBondContact O-N 3.28Å; F164-S167 PolarHBondContact O-N 3.32Å; F164-S167 VanDerWaalsContact O-N 3.15Å; F164-S167 PolarHBondContact O-OG 3.36Å; F164-S167 VanDerWaalsContact O-OG 3.04Å; F164-H168 HydrophobicContact CD1-CB 4.49Å; F164-H168 AromaticContact CD2-CE1 3.82Å; F164-H168 AromaticContact CD2-ND1 3.71Å; F164-H168 HydrophobicContact CE1-CB 4.04Å; F164-H168 AromaticContact CE2-CD2 3.97Å; F164-H168 AromaticContact CE2-CE1 3.76Å; F164-H168 AromaticContact CE2-CG 3.88Å; F164-H168 AromaticContact CE2-ND1 3.74Å; F164-H168 AromaticContact CE2-NE2 3.9Å; F164-H168 HydrophobicContact CZ-CB 4.13Å; F164-H168 AromaticContact CZ-CG 3.81Å; F164-H168 PolarHBondContact O-N 3.04Å; F164-H168 PolarHBondContact O-ND1 3.12Å; F164-E170 HydrophobicContact CE1-CB 4.16Å; F164-W176 HydrophobicContact CB-CH2 3.91Å; F164-W176 HydrophobicContact CB-CZ2 4.07Å; F164-W176 HydrophobicContact CD1-CZ2 4.38Å; F164-W176 HydrophobicContact CD2-CZ2 4.02Å; F164-W176 HydrophobicContact CG-CH2 4.23Å; F164-W176 AromaticContact CG-CZ2 3.88Å; F164-W176 HydrophobicContact CG-CZ2 3.88Å; F164-T182 HydrophobicContact CD1-CG2 3.93Å; F164-T182 HydrophobicContact CE1-CG2 3.21Å; F164-T182 HydrophobicContact CZ-CG2 3.6Å
165T98Very high97.7Very high34 Ų3452 Ų5221%0.20930%0.296CS..Hα-helixtrans-61.9-37.3-179.361.60000112.8A161 F162 S167 G169 E170A161-T165 WeakPolarHBondContact O-CG2 3.22Å; A161-T165 PolarHBondContact O-N 2.97Å; A161-T165 PolarHBondContact O-OG1 3.07Å; F162-T165 PolarHBondContact O-N 3.2Å; F162-T165 PolarHBondContact O-OG1 3.15Å; T165-S167 VanDerWaalsContact C-N 3.28Å; T165-S167 PolarHBondContact O-N 2.73Å; T165-G169 PolarHBondContact O-N 3.46Å; T165-E170 WeakPolarHBondContact CB-O 3.48Å; T165-E170 VanDerWaalsContact CG2-O 3.25Å; T165-E170 WeakPolarHBondContact CG2-O 3.3Å
166D97.3Very high97.7Very high62 Ų6252.5 Ų52.533%0.33230%0.297SS..Hα-helixtrans-66.1-29.6178.4-75.4-2.5000112.9Y37 R139 F162 F164Y37-D166 PolarHBondContact OH-OD2 3.31Å; R139-D166 IonicContact CZ-OD1 2.7Å; R139-D166 IonicContact NH1-OD1 2.82Å; R139-D166 PolarHBondContact NH1-OD1 3.01Å; R139-D166 IonicContact NH1-OD2 2.84Å; R139-D166 PolarHBondContact NH1-OD2 2.95Å; R139-D166 IonicContact NH2-OD1 3.29Å; R139-D166 PolarHBondContact NH2-OD1 2.76Å; F162-D166 WeakPolarHBondContact O-CB 3.13Å; F162-D166 VanDerWaalsContact O-CG 3.26Å; F162-D166 PolarHBondContact O-N 3.12Å; F164-D166 VanDerWaalsContact C-N 3.31Å; F164-D166 PolarHBondContact O-N 3.28Å
167S95.9Very high97.6Very high84 Ų8458.9 Ų58.959%0.58732%0.324SS*.Hα-helixtrans-96.9-24.4-17649.40000114.3R163 F164 T165R163-S167 PolarHBondContact O-N 2.89Å; R163-S167 PolarHBondContact O-OG 3.19Å; F164-S167 PolarHBondContact O-N 3.32Å; F164-S167 VanDerWaalsContact O-N 3.15Å; F164-S167 PolarHBondContact O-OG 3.36Å; F164-S167 VanDerWaalsContact O-OG 3.04Å; T165-S167 VanDerWaalsContact C-N 3.28Å; T165-S167 PolarHBondContact O-N 2.73Å
168H96.7Very high97.4Very high115 Ų11560.1 Ų60.153%0.53234%0.338SS..Hα-helixtrans-111.8-21.1-173.7-63.174.3000113.8F164 E170F164-H168 HydrophobicContact CD1-CB 4.49Å; F164-H168 AromaticContact CD2-CE1 3.82Å; F164-H168 AromaticContact CD2-ND1 3.71Å; F164-H168 HydrophobicContact CE1-CB 4.04Å; F164-H168 AromaticContact CE2-CD2 3.97Å; F164-H168 AromaticContact CE2-CE1 3.76Å; F164-H168 AromaticContact CE2-CG 3.88Å; F164-H168 AromaticContact CE2-ND1 3.74Å; F164-H168 AromaticContact CE2-NE2 3.9Å; F164-H168 HydrophobicContact CZ-CB 4.13Å; F164-H168 AromaticContact CZ-CG 3.81Å; F164-H168 PolarHBondContact O-N 3.04Å; F164-H168 PolarHBondContact O-ND1 3.12Å; H168-E170 PolarHBondContact O-N 3.31Å
169G94.8Very high97.3Very high54 Ų5463.1 Ų63.156%0.55738%0.375SS*.SBendtrans69.510.5-174.500000114.3T165 P185T165-G169 PolarHBondContact O-N 3.46Å; G169-P185 WeakPolarHBondContact O-CD 3.44Å
170E96.6Very high97.2Very high47 Ų4764.8 Ų64.822%0.2239%0.393CS..  trans-94.5168.7170.6-62.7-168.3-176.600110.8F164 T165 H168 T182 K184F164-E170 HydrophobicContact CE1-CB 4.16Å; T165-E170 WeakPolarHBondContact CB-O 3.48Å; T165-E170 VanDerWaalsContact CG2-O 3.25Å; T165-E170 WeakPolarHBondContact CG2-O 3.3Å; H168-E170 PolarHBondContact O-N 3.31Å; E170-T182 WeakPolarHBondContact OE2-CB 3.49Å; E170-T182 PolarHBondContact OE2-OG1 3.15Å; E170-K184 HydrophobicContact CG-CG 3.98Å; E170-K184 WeakPolarHBondContact OE1-CE 3.5Å
171V97.6Very high97.1Very high55 Ų5566.1 Ų66.133%0.33340%0.399SS..BIsolated β-bridgetrans-111.3148.1175.7-59.80000111.8M183 P185V171-M183 HydrophobicContact CG2-CB 3.95Å; V171-M183 HydrophobicContact CG2-CE 3.82Å; V171-M183 HydrophobicContact CG2-CG 4.35Å; V171-M183 WeakPolarHBondContact CG2-O 3.39Å; V171-M183 PolarHBondContact N-O 2.91Å; V171-M183 PolarHBondContact O-N 3.04Å; V171-P185 HydrophobicContact CG1-CB 4.01Å; V171-P185 HydrophobicContact CG1-CG 4.36Å
172C98.2Very high97Very high34 Ų3467 Ų6723%0.2340%0.403CS..  trans-93.2121.9178.6-65.30000110.4A161 W176A161-C172 HydrophobicContact CB-CB 4.38Å; C172-W176 HydrophobicContact CB-CB 3.78Å; C172-W176 HydrophobicContact CB-CD2 3.93Å; C172-W176 HydrophobicContact CB-CE3 4.38Å; C172-W176 HydrophobicContact CB-CG 3.66Å
173P97.8Very high96.9Very high23 Ų2366.8 Ų66.815%0.14940%0.403CS..  trans-64.7174.8175-22.433.7000113.9N175 W176 E181 Y193P173-N175 PolarHBondContact O-N 3.29Å; P173-W176 VanDerWaalsContact O-CB 3.24Å; P173-W176 WeakPolarHBondContact O-CB 3.44Å; P173-W176 PolarHBondContact O-N 2.79Å; P173-E181 WeakPolarHBondContact CD-O 3.43Å; P173-Y193 WeakPolarHBondContact CB-OH 3.37Å; P173-Y193 HydrophobicContact CG-CE1 4.31Å; P173-Y193 HydrophobicContact CG-CE2 3.67Å; P173-Y193 WeakPolarHBondContact CG-OH 3.29Å
174A97.3Very high96.9Very high91 Ų9167.2 Ų67.275%0.75241%0.407SS*.THydrogen-bonded Turntrans-55.8139.5171.100000110.9W176A174-W176 PolarHBondContact O-N 3.02Å
175N96.7Very high96.8Very high148 Ų14869.3 Ų69.379%0.79143%0.426SS*.THydrogen-bonded Turntrans61.216.5-178.4-49.1-51000115.3P173 K177P173-N175 PolarHBondContact O-N 3.29Å; N175-K177 PolarHBondContact O-N 2.86Å
176W98.3Very high96.8Very high16 Ų1669.3 Ų69.36%0.06143%0.427CS..  trans-56.7136176.4-178.792.2000111.6R157 E160 A161 F164 C172 P173 A174 G180R157-W176 VanDerWaalsContact CD-O 3.22Å; R157-W176 WeakPolarHBondContact CD-O 3.38Å; R157-W176 VanDerWaalsContact CG-O 3.27Å; R157-W176 WeakPolarHBondContact CG-O 3.4Å; R157-W176 PolarHBondContact NH1-O 3.08Å; E160-W176 HydrophobicContact CB-CH2 4.43Å; E160-W176 HydrophobicContact CB-CZ3 4.09Å; A161-W176 HydrophobicContact CB-CE3 3.71Å; A161-W176 HydrophobicContact CB-CZ3 3.75Å; F164-W176 HydrophobicContact CB-CH2 3.91Å; F164-W176 HydrophobicContact CB-CZ2 4.07Å; F164-W176 HydrophobicContact CD1-CZ2 4.38Å; F164-W176 HydrophobicContact CD2-CZ2 4.02Å; F164-W176 HydrophobicContact CG-CH2 4.23Å; F164-W176 AromaticContact CG-CZ2 3.88Å; F164-W176 HydrophobicContact CG-CZ2 3.88Å; C172-W176 HydrophobicContact CB-CB 3.78Å; C172-W176 HydrophobicContact CB-CD2 3.93Å; C172-W176 HydrophobicContact CB-CE3 4.38Å; C172-W176 HydrophobicContact CB-CG 3.66Å; P173-W176 VanDerWaalsContact O-CB 3.24Å; P173-W176 WeakPolarHBondContact O-CB 3.44Å; P173-W176 PolarHBondContact O-N 2.79Å; A174-W176 PolarHBondContact O-N 3.02Å; W176-G180 PolarHBondContact NE1-O 3.04Å
177K97.3Very high96.7Very high144 Ų14472 Ų7263%0.62645%0.448SS*.  trans-130.5161.3173-70-175.2179.1-176.90108.5R157 N175 G179 G180R157-K177 HydrophobicContact CG-CG 4.39Å; N175-K177 PolarHBondContact O-N 2.86Å; K177-G179 PolarHBondContact O-N 2.94Å; K177-G180 WeakPolarHBondContact O-CA 3.32Å; K177-G180 PolarHBondContact O-N 3.16Å
178P95.3Very high96.8Very high72 Ų7275 Ų7547%0.46845%0.453SS..THydrogen-bonded Turntrans-48.6131174.9-28.234.3000112.6E160 G180E160-P178 HydrophobicContact CB-CG 4.19Å; E160-P178 HydrophobicContact CG-CG 4.25Å; E160-P178 WeakPolarHBondContact OE1-CG 3.44Å; E160-P178 WeakPolarHBondContact OE2-CD 3.37Å; E160-P178 WeakPolarHBondContact OE2-CG 3.46Å; P178-G180 VanDerWaalsContact C-N 3.29Å; P178-G180 PolarHBondContact O-N 2.8Å
179G95.4Very high96.8Very high87 Ų8773.4 Ų73.490%0.89745%0.449SS*.THydrogen-bonded Turntrans83.1-5.7-175.100000115.2K177K177-G179 PolarHBondContact O-N 2.94Å
180G96.2Very high96.9Very high35 Ų3571.6 Ų71.636%0.36143%0.427SS..  trans-71.7150.8173.300000112.6W176 K177 P178W176-G180 PolarHBondContact NE1-O 3.04Å; K177-G180 WeakPolarHBondContact O-CA 3.32Å; K177-G180 PolarHBondContact O-N 3.16Å; P178-G180 VanDerWaalsContact C-N 3.29Å; P178-G180 PolarHBondContact O-N 2.8Å
181E96.3Very high97Very high90 Ų9073.8 Ų73.842%0.42144%0.44SS..  trans-63.1143.1177.6-70-163.2145.700111.9P173 Y193 K196 H197P173-E181 WeakPolarHBondContact CD-O 3.43Å; E181-Y193 HydrophobicContact CB-CD2 4.42Å; E181-Y193 HydrophobicContact CB-CE2 4.11Å; E181-K196 IonicContact OE1-NZ 2.82Å; E181-K196 PolarHBondContact OE1-NZ 2.85Å; E181-H197 IonicContact OE2-CD2 3.64Å; E181-H197 IonicContact OE2-CE1 3.57Å; E181-H197 IonicContact OE2-NE2 2.66Å; E181-H197 PolarHBondContact OE2-NE2 3.37Å
182T97.5Very high96.9Very high30 Ų3074.4 Ų74.418%0.18445%0.451CS..  trans-118173.4-177.946.30000110.7F164 E170 Y193F164-T182 HydrophobicContact CD1-CG2 3.93Å; F164-T182 HydrophobicContact CE1-CG2 3.21Å; F164-T182 HydrophobicContact CZ-CG2 3.6Å; E170-T182 WeakPolarHBondContact OE2-CB 3.49Å; E170-T182 PolarHBondContact OE2-OG1 3.15Å; T182-Y193 WeakPolarHBondContact O-CD2 3.44Å
183M96.6Very high96.9Very high36 Ų3674.9 Ų74.918%0.17745%0.448CS..BIsolated β-bridgetrans-132.1132.8-176.4177171.347.200110.4V171 Y193 F194V171-M183 HydrophobicContact CG2-CB 3.95Å; V171-M183 HydrophobicContact CG2-CE 3.82Å; V171-M183 HydrophobicContact CG2-CG 4.35Å; V171-M183 WeakPolarHBondContact CG2-O 3.39Å; V171-M183 PolarHBondContact N-O 2.91Å; V171-M183 PolarHBondContact O-N 3.04Å; M183-Y193 HydrophobicContact CB-CD2 4.4Å; M183-Y193 HydrophobicContact CB-CG 4.15Å; M183-Y193 HydrophobicContact CG-CG 4.44Å; M183-Y193 HydrophobicContact SD-CD1 4.13Å; M183-Y193 HydrophobicContact SD-CG 4.42Å; M183-F194 HydrophobicContact CE-CZ 4.37Å; M183-F194 HydrophobicContact SD-CE1 4.39Å; M183-F194 HydrophobicContact SD-CE2 3.73Å; M183-F194 HydrophobicContact SD-CZ 3.64Å
184K96.9Very high96.9Very high107 Ų10779 Ų7947%0.46546%0.464SS..  trans-74.3128.1170.8-72.9178.9178.9-178.60109.6E170 S186 D189E170-K184 HydrophobicContact CG-CG 3.98Å; E170-K184 WeakPolarHBondContact OE1-CE 3.5Å; K184-S186 PolarHBondContact O-N 2.89Å; K184-D189 HydrophobicContact CB-CB 3.46Å; K184-D189 VanDerWaalsContact CB-CB 3.46Å; K184-D189 HydrophobicContact CD-CB 3.88Å; K184-D189 HydrophobicContact CG-CB 4.31Å
185P96.6Very high96.8Very high91 Ų9178.8 Ų78.859%0.59146%0.462SS*.SBendtrans-82.256-171.634.1-37.2000112.4G169 V171G169-P185 WeakPolarHBondContact O-CD 3.44Å; V171-P185 HydrophobicContact CG1-CB 4.01Å; V171-P185 HydrophobicContact CG1-CG 4.36Å
186S97Very high96.8Very high34 Ų3478.3 Ų78.324%0.23845%0.453CS..SBendtrans-131.9148.9171.290.90000110.5K184 Q188 D189 S190K184-S186 PolarHBondContact O-N 2.89Å; S186-Q188 PolarHBondContact O-N 2.86Å; S186-D189 PolarHBondContact O-N 2.89Å; S186-D189 VanDerWaalsContact OG-CB 3.26Å; S186-D189 WeakPolarHBondContact OG-CB 3.27Å; S186-D189 PolarHBondContact OG-N 3.29Å; S186-D189 PolarHBondContact OG-OD2 3.15Å; S186-S190 VanDerWaalsContact O-CB 3.22Å; S186-S190 WeakPolarHBondContact O-CB 3.43Å; S186-S190 PolarHBondContact O-N 3.11Å; S186-S190 PolarHBondContact O-OG 3.03Å
187P96.8Very high96.7Very high119 Ų11982.7 Ų82.777%0.77347%0.474SS*.THydrogen-bonded Turntrans-55.8-33.7178.6-27.935.6000113.7S190 L191P187-S190 PolarHBondContact O-OG 2.88Å; P187-L191 WeakPolarHBondContact O-CG 3.5Å
188Q97.6Very high96.1Very high146 Ų14682 Ų8268%0.68251%0.508SS*.THydrogen-bonded Turntrans-81.9-46.9-179.2-172.963.230.500112S186 L191S186-Q188 PolarHBondContact O-N 2.86Å; Q188-L191 WeakPolarHBondContact O-CB 3.39Å; Q188-L191 PolarHBondContact O-N 3.17Å
189D96.9Very high96.1Very high83 Ų8382.5 Ų82.544%0.44451%0.51SS..THydrogen-bonded Turntrans-76.5-28.4-172.7-59.3-54.2000112.5K184 S186 L191 A192K184-D189 HydrophobicContact CB-CB 3.46Å; K184-D189 VanDerWaalsContact CB-CB 3.46Å; K184-D189 HydrophobicContact CD-CB 3.88Å; K184-D189 HydrophobicContact CG-CB 4.31Å; S186-D189 PolarHBondContact O-N 2.89Å; S186-D189 VanDerWaalsContact OG-CB 3.26Å; S186-D189 WeakPolarHBondContact OG-CB 3.27Å; S186-D189 PolarHBondContact OG-N 3.29Å; S186-D189 PolarHBondContact OG-OD2 3.15Å; D189-L191 PolarHBondContact O-N 3.37Å; D189-A192 PolarHBondContact O-N 2.92Å
190S97Very high96.2Very high16 Ų1682.3 Ų82.311%0.11249%0.489CS..THydrogen-bonded Turntrans-64.9-2317758.80000113.4S186 P187 A192 Y193 F194S186-S190 VanDerWaalsContact O-CB 3.22Å; S186-S190 WeakPolarHBondContact O-CB 3.43Å; S186-S190 PolarHBondContact O-N 3.11Å; S186-S190 PolarHBondContact O-OG 3.03Å; P187-S190 PolarHBondContact O-OG 2.88Å; S190-A192 PolarHBondContact O-N 3.43Å; S190-Y193 WeakPolarHBondContact O-CB 3.35Å; S190-Y193 PolarHBondContact O-N 3.17Å; S190-F194 VanDerWaalsContact O-CD2 3.26Å; S190-F194 WeakPolarHBondContact O-CD2 3.49Å; S190-F194 PolarHBondContact O-N 2.81Å
191L97.2Very high96.2Very high92 Ų9284.9 Ų84.948%0.48250%0.497SS..Hα-helixtrans-59.8-29.4178.3-62.8177.7000112.6P187 Q188 D189 Y193 F194 A195P187-L191 WeakPolarHBondContact O-CG 3.5Å; Q188-L191 WeakPolarHBondContact O-CB 3.39Å; Q188-L191 PolarHBondContact O-N 3.17Å; D189-L191 PolarHBondContact O-N 3.37Å; L191-Y193 VanDerWaalsContact C-N 3.28Å; L191-Y193 PolarHBondContact O-N 2.99Å; L191-F194 PolarHBondContact O-N 3.43Å; L191-A195 VanDerWaalsContact O-CB 3.26Å; L191-A195 WeakPolarHBondContact O-CB 3.41Å; L191-A195 PolarHBondContact O-N 2.89Å
192A96.5Very high96.2Very high68 Ų6884.6 Ų84.656%0.56250%0.501SS*.Hα-helixtrans-64.6-33.4176.300000112.5D189 S190D189-A192 PolarHBondContact O-N 2.92Å; S190-A192 PolarHBondContact O-N 3.43Å
193Y97.5Very high96.1Very high45 Ų4588 Ų8818%0.17652%0.521CS..Hα-helixtrans-73.4-51174-179.6-90.8000110.3P173 E181 T182 M183 S190 L191 A195 K196 H197P173-Y193 WeakPolarHBondContact CB-OH 3.37Å; P173-Y193 HydrophobicContact CG-CE1 4.31Å; P173-Y193 HydrophobicContact CG-CE2 3.67Å; P173-Y193 WeakPolarHBondContact CG-OH 3.29Å; E181-Y193 HydrophobicContact CB-CD2 4.42Å; E181-Y193 HydrophobicContact CB-CE2 4.11Å; T182-Y193 WeakPolarHBondContact O-CD2 3.44Å; M183-Y193 HydrophobicContact CB-CD2 4.4Å; M183-Y193 HydrophobicContact CB-CG 4.15Å; M183-Y193 HydrophobicContact CG-CG 4.44Å; M183-Y193 HydrophobicContact SD-CD1 4.13Å; M183-Y193 HydrophobicContact SD-CG 4.42Å; S190-Y193 WeakPolarHBondContact O-CB 3.35Å; S190-Y193 PolarHBondContact O-N 3.17Å; L191-Y193 VanDerWaalsContact C-N 3.28Å; L191-Y193 PolarHBondContact O-N 2.99Å; Y193-A195 VanDerWaalsContact C-N 3.33Å; Y193-A195 PolarHBondContact O-N 3.15Å; Y193-K196 PolarHBondContact O-N 3.07Å; Y193-H197 AromaticContact CD2-CD2 3.86Å; Y193-H197 HydrophobicContact CE1-CB 4.36Å; Y193-H197 AromaticContact CE2-CD2 3.57Å; Y193-H197 AromaticContact CE2-NE2 3.78Å; Y193-H197 AromaticContact CZ-CD2 3.65Å; Y193-H197 PolarHBondContact O-CD2 3.29Å; Y193-H197 PolarHBondContact O-N 3Å
194F97Very high96Very high108 Ų10891.5 Ų91.547%0.47454%0.544SS..Hα-helixtrans-63.9-34.2-177.5-66-59.6000113.6M183 S190 L191 K196 H197 G198M183-F194 HydrophobicContact CE-CZ 4.37Å; M183-F194 HydrophobicContact SD-CE1 4.39Å; M183-F194 HydrophobicContact SD-CE2 3.73Å; M183-F194 HydrophobicContact SD-CZ 3.64Å; S190-F194 VanDerWaalsContact O-CD2 3.26Å; S190-F194 WeakPolarHBondContact O-CD2 3.49Å; S190-F194 PolarHBondContact O-N 2.81Å; L191-F194 PolarHBondContact O-N 3.43Å; F194-K196 PolarHBondContact O-N 3.44Å; F194-H197 PolarHBondContact O-N 3.17Å; F194-G198 PolarHBondContact O-N 3.01Å
195A97.1Very high96Very high87 Ų8790.4 Ų90.472%0.71955%0.549SS*.Hα-helixtrans-63.3-21.6175.800000113.6L191 Y193L191-A195 VanDerWaalsContact O-CB 3.26Å; L191-A195 WeakPolarHBondContact O-CB 3.41Å; L191-A195 PolarHBondContact O-N 2.89Å; Y193-A195 VanDerWaalsContact C-N 3.33Å; Y193-A195 PolarHBondContact O-N 3.15Å
196K96.2Very high95.9Very high139 Ų13990.3 Ų90.360%0.60455%0.546SS*.Hα-helixtrans-91.7-24.5177.3-68.2175.5171.8-176.70113.7E181 Y193 F194E181-K196 IonicContact OE1-NZ 2.82Å; E181-K196 PolarHBondContact OE1-NZ 2.85Å; Y193-K196 PolarHBondContact O-N 3.07Å; F194-K196 PolarHBondContact O-N 3.44Å
197H94.7Very high95.8Very high107 Ų10795 Ų9550%0.49557%0.572SS.*Hα-helixtrans-124-1.2-167.5-66.8-75.5000115.3E181 Y193 F194E181-H197 IonicContact OE2-CD2 3.64Å; E181-H197 IonicContact OE2-CE1 3.57Å; E181-H197 IonicContact OE2-NE2 2.66Å; E181-H197 PolarHBondContact OE2-NE2 3.37Å; Y193-H197 AromaticContact CD2-CD2 3.86Å; Y193-H197 HydrophobicContact CE1-CB 4.36Å; Y193-H197 AromaticContact CE2-CD2 3.57Å; Y193-H197 AromaticContact CE2-NE2 3.78Å; Y193-H197 AromaticContact CZ-CD2 3.65Å; Y193-H197 PolarHBondContact O-CD2 3.29Å; Y193-H197 PolarHBondContact O-N 3Å; F194-H197 PolarHBondContact O-N 3.17Å
198G85.7Confident95.8Very high130 Ų13092.8 Ų92.8100%1.3455%0.554SS**  trans-92.5017700000112.5F194F194-G198 PolarHBondContact O-N 3.01Å

Retrieved 198 of 198 residues in 43 ms (Link to these results)

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