A0AA82N8H3_SCHMA Loading...

Glucosamine 6-phosphate N-acetyltransferase AlphaSync

AlphaFold DB , UniProt , Accession A0AA82N8H3, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 181 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
1M64.7Low92.9Very high238 Ų23876.3 Ų76.3100%1.17244%0.436SS*.  01490-75.8-170.4-80.200108.5
2A87.7Confident93.2Very high83 Ų8370.9 Ų70.969%0.68641%0.405SS*.PPolyproline II helixtrans-64141.6175.300000110.3
3V93.3Very high93.2Very high86 Ų8676.5 Ų76.552%0.52143%0.425SS..PPolyproline II helixtrans-73.3126.9172.6177.80000108L43 S45V3-L43 HydrophobicContact CG1-CB 3.73Å; V3-L43 HydrophobicContact CG1-CD1 4.01Å; V3-L43 HydrophobicContact CG1-CD2 4.23Å; V3-L43 HydrophobicContact CG1-CG 4.19Å; V3-S45 WeakPolarHBondContact CG1-OG 3.25Å
4L96.7Very high93.3Very high99 Ų9979.9 Ų79.952%0.51844%0.436SS..PPolyproline II helixtrans-103.8141.6-178-61.9175.7000109.6L43 S44 F71L4-L43 CarbonylContact O-C 3.48Å; L4-L43 VanDerWaalsContact O-CA 3.25Å; L4-L43 WeakPolarHBondContact O-CA 3.45Å; L4-S44 PolarHBondContact N-OG 3.49Å; L4-S44 PolarHBondContact O-N 3.22Å; L4-F71 HydrophobicContact CB-CE1 4.09Å; L4-F71 HydrophobicContact CB-CZ 4.45Å; L4-F71 WeakPolarHBondContact O-CZ 3.41Å
5S97.6Very high93.3Very high47 Ų4775.7 Ų75.733%0.32941%0.413SS..BIsolated β-bridgetrans-87.6142.7167.6-63.10000109.7F7 L43S5-F7 VanDerWaalsContact C-N 3.26Å; S5-F7 WeakPolarHBondContact CB-O 3.31Å; S5-F7 PolarHBondContact O-N 3Å; S5-L43 VanDerWaalsContact OG-CD2 3.23Å; S5-L43 WeakPolarHBondContact OG-CD2 3.49Å
6L98.2Very high93.2Very high11 Ų1176.3 Ų76.36%0.05842%0.415CS..SBendtrans-63.9-33.7-178.1-174.164.1000112.7L42 F71 M74 A75 I83L6-L42 HydrophobicContact CB-CB 4.43Å; L6-L42 WeakPolarHBondContact CB-O 3.41Å; L6-L42 HydrophobicContact CD2-CB 4.43Å; L6-L42 PolarHBondContact N-O 2.95Å; L6-F71 HydrophobicContact CB-CE2 3.84Å; L6-F71 HydrophobicContact CB-CZ 3.98Å; L6-F71 HydrophobicContact CD1-CD2 4.13Å; L6-F71 HydrophobicContact CD1-CE2 3.95Å; L6-F71 HydrophobicContact CD1-CG 4.49Å; L6-F71 HydrophobicContact CD1-CZ 4.14Å; L6-F71 HydrophobicContact CG-CE2 4.45Å; L6-M74 HydrophobicContact CD1-CB 3.78Å; L6-A75 HydrophobicContact CD1-CB 4.06Å; L6-I83 HydrophobicContact CD2-CB 3.6Å; L6-I83 HydrophobicContact CD2-CD1 3.77Å; L6-I83 HydrophobicContact CD2-CG1 3.51Å
7F97.8Very high92.9Very high21 Ų2172.3 Ų72.39%0.09239%0.394CS..SBendtrans-141.2167.5172.864.3-92.1000109.5S5 P9 L11 L12 P41 F82 V84S5-F7 VanDerWaalsContact C-N 3.26Å; S5-F7 WeakPolarHBondContact CB-O 3.31Å; S5-F7 PolarHBondContact O-N 3Å; F7-P9 VanDerWaalsContact O-CD 3.3Å; F7-P9 WeakPolarHBondContact O-CD 3.37Å; F7-L11 HydrophobicContact CD2-CB 4.42Å; F7-L11 HydrophobicContact CD2-CD2 4Å; F7-L11 HydrophobicContact CE2-CB 4.47Å; F7-L11 HydrophobicContact CE2-CD2 4.19Å; F7-L12 HydrophobicContact CE2-CD2 4.35Å; F7-L12 HydrophobicContact CE2-CG 4.15Å; F7-L12 HydrophobicContact CZ-CD2 4.38Å; F7-L12 HydrophobicContact CZ-CG 4.45Å; F7-P41 HydrophobicContact CD1-CB 3.81Å; F7-P41 HydrophobicContact CD1-CG 4.25Å; F7-P41 HydrophobicContact CD2-CB 4.47Å; F7-P41 HydrophobicContact CD2-CG 4.02Å; F7-P41 HydrophobicContact CE1-CB 3.57Å; F7-P41 HydrophobicContact CE1-CG 3.93Å; F7-P41 HydrophobicContact CE2-CB 4.27Å; F7-P41 HydrophobicContact CE2-CG 3.69Å; F7-P41 HydrophobicContact CG-CB 4.26Å; F7-P41 HydrophobicContact CG-CG 4.29Å; F7-P41 HydrophobicContact CZ-CB 3.81Å; F7-P41 HydrophobicContact CZ-CG 3.63Å; F7-P41 WeakPolarHBondContact O-CG 3.46Å; F7-F82 HydrophobicContact CB-CD1 4.05Å; F7-F82 HydrophobicContact CB-CE1 4.23Å; F7-F82 HydrophobicContact CD1-CB 4.19Å; F7-F82 AromaticContact CD1-CD1 3.95Å; F7-F82 HydrophobicContact CD1-CD1 3.95Å; F7-F82 HydrophobicContact CD1-CG 4.48Å; F7-F82 AromaticContact CD2-CD1 3.93Å; F7-F82 HydrophobicContact CD2-CD1 3.93Å; F7-F82 HydrophobicContact CD2-CE1 4.42Å; F7-F82 HydrophobicContact CE1-CB 4.16Å; F7-F82 HydrophobicContact CE1-CD1 4.38Å; F7-F82 HydrophobicContact CE2-CD1 4.37Å; F7-F82 AromaticContact CG-CD1 3.71Å; F7-F82 HydrophobicContact CG-CD1 3.71Å; F7-F82 HydrophobicContact CG-CE1 4.3Å; F7-V84 HydrophobicContact CE1-CG2 4.2Å; F7-V84 HydrophobicContact CZ-CG2 3.93Å
8D96.8Very high92.6Very high98 Ų9872 Ų7252%0.52440%0.398SS..  trans-62.1117.7-178.5-174.1-8.1000111.6L10 L11D8-L10 PolarHBondContact O-N 3.31Å; D8-L10 VanDerWaalsContact O-N 3.17Å; D8-L10 WeakPolarHBondContact OD1-CB 3.37Å; D8-L10 WeakPolarHBondContact OD1-CG 3.29Å; D8-L10 PolarHBondContact OD1-N 2.69Å; D8-L11 VanDerWaalsContact O-CB 3.29Å; D8-L11 WeakPolarHBondContact O-CB 3.39Å; D8-L11 PolarHBondContact O-N 3.46Å; D8-L11 VanDerWaalsContact O-N 3.15Å
9P96Very high92.5Very high59 Ų5972.9 Ų72.938%0.38340%0.399SS..THydrogen-bonded Turntrans-57.4-27177.2-22.732.7000114.4F7 L11 L12 P41F7-P9 VanDerWaalsContact O-CD 3.3Å; F7-P9 WeakPolarHBondContact O-CD 3.37Å; P9-L11 PolarHBondContact O-N 3.46Å; P9-L11 VanDerWaalsContact O-N 3.16Å; P9-L12 WeakPolarHBondContact O-CB 3.48Å; P9-L12 PolarHBondContact O-N 3.23Å; P9-P41 HydrophobicContact CB-CG 4.34Å; P9-P41 HydrophobicContact CG-CG 4.11Å
10L96.1Very high92.4Very high81 Ų8169.9 Ų69.942%0.42438%0.383SS..Hα-helixtrans-60.5-25178.9-68176.3000112.5D8 L12 E13 H14D8-L10 PolarHBondContact O-N 3.31Å; D8-L10 VanDerWaalsContact O-N 3.17Å; D8-L10 WeakPolarHBondContact OD1-CB 3.37Å; D8-L10 WeakPolarHBondContact OD1-CG 3.29Å; D8-L10 PolarHBondContact OD1-N 2.69Å; L10-L12 PolarHBondContact O-N 2.77Å; L10-E13 WeakPolarHBondContact O-CB 3.35Å; L10-E13 PolarHBondContact O-N 3.36Å; L10-H14 PolarHBondContact O-N 2.79Å; L10-H14 PolarHBondContact O-ND1 3.13Å
11L96.9Very high92.1Very high16 Ų1668.3 Ų68.38%0.08437%0.373CS..Hα-helixtrans-56.3-37.6173178.959000112.2F7 D8 P9 E13 H14 I15 F82 I141 H144 M145F7-L11 HydrophobicContact CD2-CB 4.42Å; F7-L11 HydrophobicContact CD2-CD2 4Å; F7-L11 HydrophobicContact CE2-CB 4.47Å; F7-L11 HydrophobicContact CE2-CD2 4.19Å; D8-L11 VanDerWaalsContact O-CB 3.29Å; D8-L11 WeakPolarHBondContact O-CB 3.39Å; D8-L11 PolarHBondContact O-N 3.46Å; D8-L11 VanDerWaalsContact O-N 3.15Å; P9-L11 PolarHBondContact O-N 3.46Å; P9-L11 VanDerWaalsContact O-N 3.16Å; L11-E13 VanDerWaalsContact C-N 3.28Å; L11-E13 PolarHBondContact O-N 3.2Å; L11-H14 PolarHBondContact O-N 3.22Å; L11-I15 WeakPolarHBondContact O-CG1 3.45Å; L11-I15 PolarHBondContact O-N 2.89Å; L11-I15 VanDerWaalsContact O-N 3.14Å; L11-F82 HydrophobicContact CD2-CD1 3.72Å; L11-F82 HydrophobicContact CD2-CE1 3.39Å; L11-F82 HydrophobicContact CD2-CZ 4.45Å; L11-I141 HydrophobicContact CD2-CG2 3.96Å; L11-H144 WeakPolarHBondContact CD1-CD2 3.44Å; L11-M145 HydrophobicContact CD1-SD 4.21Å; L11-M145 HydrophobicContact CD2-SD 4.36Å
12L96.6Very high93.2Very high12 Ų1262.7 Ų62.76%0.06334%0.342CS..Hα-helixtrans-68.8-29.9178.3-62.9175.1000111.9F7 P9 L10 I15 C17 I39 T137 I141F7-L12 HydrophobicContact CE2-CD2 4.35Å; F7-L12 HydrophobicContact CE2-CG 4.15Å; F7-L12 HydrophobicContact CZ-CD2 4.38Å; F7-L12 HydrophobicContact CZ-CG 4.45Å; P9-L12 WeakPolarHBondContact O-CB 3.48Å; P9-L12 PolarHBondContact O-N 3.23Å; L10-L12 PolarHBondContact O-N 2.77Å; L12-I15 HydrophobicContact CD2-CD1 4.23Å; L12-I15 WeakPolarHBondContact O-CG1 3.32Å; L12-C17 HydrophobicContact CB-CB 4.16Å; L12-C17 WeakPolarHBondContact O-CB 3.42Å; L12-C17 PolarHBondContact O-N 2.79Å; L12-I39 HydrophobicContact CD1-CG2 4.02Å; L12-I39 HydrophobicContact CD2-CG2 4.16Å; L12-T137 HydrophobicContact CD2-CG2 4.12Å; L12-I141 HydrophobicContact CD2-CD1 4.06Å
13E93.7Very high93.2Very high144 Ų14464.9 Ų64.967%0.67334%0.336SS*.Hα-helixtrans-71.8-43.5173-59.4-176.6-176.600110.7L10 L11 I15 N16L10-E13 WeakPolarHBondContact O-CB 3.35Å; L10-E13 PolarHBondContact O-N 3.36Å; L11-E13 VanDerWaalsContact C-N 3.28Å; L11-E13 PolarHBondContact O-N 3.2Å; E13-I15 VanDerWaalsContact C-N 3.27Å; E13-I15 PolarHBondContact O-N 3.11Å; E13-N16 WeakPolarHBondContact O-CA 3.42Å; E13-N16 PolarHBondContact O-N 2.98Å
14H93.7Very high92.9Very high124 Ų12460.8 Ų60.857%0.57431%0.312SS*.Hα-helixtrans-61.3-32178.4-65.8142.5000113.8L10 L11 N16L10-H14 PolarHBondContact O-N 2.79Å; L10-H14 PolarHBondContact O-ND1 3.13Å; L11-H14 PolarHBondContact O-N 3.22Å; H14-N16 PolarHBondContact O-N 3.05Å
15I94.2Very high92.1Very high17 Ų1758.2 Ų58.29%0.08730%0.304CS..THydrogen-bonded Turntrans-867174.665.8158.4000113.6L11 L12 E13 C17 T137 H140 I141 H144L11-I15 WeakPolarHBondContact O-CG1 3.45Å; L11-I15 PolarHBondContact O-N 2.89Å; L11-I15 VanDerWaalsContact O-N 3.14Å; L12-I15 HydrophobicContact CD2-CD1 4.23Å; L12-I15 WeakPolarHBondContact O-CG1 3.32Å; E13-I15 VanDerWaalsContact C-N 3.27Å; E13-I15 PolarHBondContact O-N 3.11Å; I15-C17 VanDerWaalsContact C-N 3.33Å; I15-C17 HydrophobicContact CD1-CB 4.44Å; I15-C17 HydrophobicContact CG1-CB 4.27Å; I15-C17 PolarHBondContact O-N 3.47Å; I15-T137 HydrophobicContact CD1-CG2 3.87Å; I15-H140 HydrophobicContact CB-CB 4.06Å; I15-H140 HydrophobicContact CD1-CB 3.98Å; I15-H140 HydrophobicContact CG2-CB 4.38Å; I15-I141 HydrophobicContact CD1-CG1 3.73Å; I15-H144 HydrophobicContact CG2-CB 3.75Å
16N90.7Very high91Very high84 Ų8461.8 Ų61.845%0.44932%0.324SS..THydrogen-bonded Turntrans54.347.3-178.4-158-0.2000112.8E13 H14 S18 E19 L20E13-N16 WeakPolarHBondContact O-CA 3.42Å; E13-N16 PolarHBondContact O-N 2.98Å; H14-N16 PolarHBondContact O-N 3.05Å; N16-S18 PolarHBondContact O-N 3.44Å; N16-S18 VanDerWaalsContact O-N 3.13Å; N16-S18 PolarHBondContact OD1-OG 3.35Å; N16-E19 VanDerWaalsContact ND2-CG 3.28Å; N16-E19 WeakPolarHBondContact ND2-CG 3.41Å; N16-E19 PolarHBondContact O-N 3.38Å; N16-E19 VanDerWaalsContact O-N 3.08Å; N16-E19 VanDerWaalsContact OD1-CG 3.24Å; N16-E19 WeakPolarHBondContact OD1-CG 3.35Å; N16-L20 PolarHBondContact O-N 2.86Å
17C89.2Confident89.6Confident9 Ų967.5 Ų67.56%0.06135%0.35CS..Hα-helixtrans-58.5-28.3-175.4-172.70000112.9L12 I15 L20 I21 I39L12-C17 HydrophobicContact CB-CB 4.16Å; L12-C17 WeakPolarHBondContact O-CB 3.42Å; L12-C17 PolarHBondContact O-N 2.79Å; I15-C17 VanDerWaalsContact C-N 3.33Å; I15-C17 HydrophobicContact CD1-CB 4.44Å; I15-C17 HydrophobicContact CG1-CB 4.27Å; I15-C17 PolarHBondContact O-N 3.47Å; C17-L20 WeakPolarHBondContact O-CB 3.49Å; C17-L20 PolarHBondContact O-N 2.82Å; C17-I21 WeakPolarHBondContact O-CG1 3.16Å; C17-I21 PolarHBondContact O-N 3.49Å; C17-I39 VanDerWaalsContact SG-CD1 3.53Å
18S87.6Confident88.3Confident67 Ų6767.5 Ų67.547%0.46935%0.35SS..Hα-helixtrans-64-41.8176.258.40000112.3N16 L20 I21 K22N16-S18 PolarHBondContact O-N 3.44Å; N16-S18 VanDerWaalsContact O-N 3.13Å; N16-S18 PolarHBondContact OD1-OG 3.35Å; S18-L20 VanDerWaalsContact C-N 3.33Å; S18-I21 PolarHBondContact O-N 2.84Å; S18-K22 WeakPolarHBondContact O-CG 3.25Å; S18-K22 PolarHBondContact O-N 2.94Å
19E89.9Confident86.4Confident90 Ų9067.7 Ų67.742%0.42135%0.352SS..Hα-helixtrans-67.8-34.3173.5-70.7-55.2128.400112N16 K22 K23N16-E19 VanDerWaalsContact ND2-CG 3.28Å; N16-E19 WeakPolarHBondContact ND2-CG 3.41Å; N16-E19 PolarHBondContact O-N 3.38Å; N16-E19 VanDerWaalsContact O-N 3.08Å; N16-E19 VanDerWaalsContact OD1-CG 3.24Å; N16-E19 WeakPolarHBondContact OD1-CG 3.35Å; E19-K22 PolarHBondContact O-N 2.88Å; E19-K22 WeakPolarHBondContact OE1-CD 3.26Å; E19-K22 WeakPolarHBondContact OE1-CE 3.23Å; E19-K22 IonicContact OE1-NZ 2.77Å; E19-K22 PolarHBondContact OE1-NZ 3.17Å; E19-K23 WeakPolarHBondContact O-CB 3.26Å; E19-K23 PolarHBondContact O-N 3.15Å
20L89.7Confident84.1Confident12 Ų1270.3 Ų70.36%0.06337%0.366CS..Hα-helixtrans-62.8-44.5173.8-161.878.6000111.5N16 C17 S18 K22 K23 H24 L133 D136 T137N16-L20 PolarHBondContact O-N 2.86Å; C17-L20 WeakPolarHBondContact O-CB 3.49Å; C17-L20 PolarHBondContact O-N 2.82Å; S18-L20 VanDerWaalsContact C-N 3.33Å; L20-K22 PolarHBondContact O-N 2.84Å; L20-K23 PolarHBondContact O-N 3.45Å; L20-H24 PolarHBondContact O-CD2 3.3Å; L20-H24 PolarHBondContact O-N 3.31Å; L20-L133 HydrophobicContact CD2-CD1 3.95Å; L20-L133 HydrophobicContact CG-CD1 4.04Å; L20-D136 HydrophobicContact CD1-CB 4.14Å; L20-D136 HydrophobicContact CD2-CB 4.04Å; L20-D136 HydrophobicContact CG-CB 4.47Å; L20-T137 VanDerWaalsContact CD2-OG1 3.24Å; L20-T137 WeakPolarHBondContact CD2-OG1 3.48Å
21I87.2Confident81.7Confident36 Ų3674.6 Ų74.619%0.18538%0.384CS..Hα-helixtrans-58.6-48174.6-67.8166.4000110.2C17 S18 K23 H24 A25 P37 I39 L133C17-I21 WeakPolarHBondContact O-CG1 3.16Å; C17-I21 PolarHBondContact O-N 3.49Å; S18-I21 PolarHBondContact O-N 2.84Å; I21-K23 PolarHBondContact O-N 3.09Å; I21-H24 PolarHBondContact O-N 2.97Å; I21-H24 VanDerWaalsContact O-N 3.16Å; I21-A25 WeakPolarHBondContact O-CB 3.49Å; I21-A25 PolarHBondContact O-N 3.13Å; I21-P37 HydrophobicContact CG2-CG 4.26Å; I21-I39 HydrophobicContact CD1-CB 4.45Å; I21-I39 HydrophobicContact CD1-CD1 4.17Å; I21-I39 HydrophobicContact CD1-CG1 4.15Å; I21-I39 HydrophobicContact CG1-CD1 3.94Å; I21-I39 HydrophobicContact CG1-CG1 4.39Å; I21-L133 HydrophobicContact CG1-CD1 4.11Å; I21-L133 HydrophobicContact CG1-CD2 4.17Å
22K86.9Confident79.7Confident120 Ų12077.4 Ų77.452%0.52240%0.399SS..Hα-helixtrans-59-45178.3-70.6174.3-170.8171.80112.4S18 E19 L20 H24 A25S18-K22 WeakPolarHBondContact O-CG 3.25Å; S18-K22 PolarHBondContact O-N 2.94Å; E19-K22 PolarHBondContact O-N 2.88Å; E19-K22 WeakPolarHBondContact OE1-CD 3.26Å; E19-K22 WeakPolarHBondContact OE1-CE 3.23Å; E19-K22 IonicContact OE1-NZ 2.77Å; E19-K22 PolarHBondContact OE1-NZ 3.17Å; L20-K22 PolarHBondContact O-N 2.84Å; K22-H24 VanDerWaalsContact C-N 3.26Å; K22-H24 PolarHBondContact O-N 3.1Å; K22-A25 WeakPolarHBondContact O-CB 3.31Å; K22-A25 PolarHBondContact O-N 2.93Å
23K87.7Confident77.9Confident130 Ų13082 Ų8257%0.56543%0.43SS*.Hα-helixtrans-58.4-40.1176.6-178.9-179.2177.8-1780111.7E19 L20 I21E19-K23 WeakPolarHBondContact O-CB 3.26Å; E19-K23 PolarHBondContact O-N 3.15Å; L20-K23 PolarHBondContact O-N 3.45Å; I21-K23 PolarHBondContact O-N 3.09Å
24H86.9Confident77Confident0 Ų082.7 Ų82.70%043%0.43CS..Hα-helixtrans-77.5-30.4178.3-78.1-114.7000113L20 I21 K22 V26 H27 M28 N129 R132 L133 D136L20-H24 PolarHBondContact O-CD2 3.3Å; L20-H24 PolarHBondContact O-N 3.31Å; I21-H24 PolarHBondContact O-N 2.97Å; I21-H24 VanDerWaalsContact O-N 3.16Å; K22-H24 VanDerWaalsContact C-N 3.26Å; K22-H24 PolarHBondContact O-N 3.1Å; H24-V26 PolarHBondContact O-N 3.32Å; H24-H27 CarbonylContact O-C 3.59Å; H24-H27 WeakPolarHBondContact O-CA 3.28Å; H24-H27 PolarHBondContact O-N 2.71Å; H24-M28 HydrophobicContact CB-CE 3.89Å; H24-M28 WeakPolarHBondContact O-CG 3.4Å; H24-M28 PolarHBondContact O-N 2.87Å; H24-N129 PolarHBondContact ND1-ND2 3.32Å; H24-R132 VanDerWaalsContact CE1-C 3.42Å; H24-R132 PolarHBondContact CE1-NH1 3.25Å; H24-R132 PolarHBondContact CE1-O 2.73Å; H24-R132 PolarHBondContact NE2-NH1 2.99Å; H24-R132 VanDerWaalsContact NE2-NH1 3.12Å; H24-L133 HydrophobicContact CB-CB 4.23Å; H24-L133 HydrophobicContact CB-CD1 4.23Å; H24-L133 VanDerWaalsContact CE1-CA 3.43Å; H24-L133 WeakPolarHBondContact CE1-CA 3.44Å; H24-L133 PolarHBondContact CE1-N 3.26Å; H24-L133 VanDerWaalsContact CE1-N 3.33Å; H24-L133 WeakPolarHBondContact ND1-CA 3.38Å; H24-L133 PolarHBondContact ND1-N 3.39Å; H24-D136 IonicContact CE1-OD2 3.7Å; H24-D136 PolarHBondContact CE1-OD2 2.83Å; H24-D136 IonicContact NE2-OD2 2.65Å; H24-D136 PolarHBondContact NE2-OD2 2.8Å
25A80.8Confident76.6Confident44 Ų4477.7 Ų77.736%0.36441%0.409SS..Hα-helixtrans-56.3-34.1-179.700000112.6I21 K22 H27 M28I21-A25 WeakPolarHBondContact O-CB 3.49Å; I21-A25 PolarHBondContact O-N 3.13Å; K22-A25 WeakPolarHBondContact O-CB 3.31Å; K22-A25 PolarHBondContact O-N 2.93Å; A25-H27 PolarHBondContact O-N 3.22Å; A25-M28 HydrophobicContact CB-SD 4.4Å; A25-M28 PolarHBondContact O-N 3.49Å; A25-M28 VanDerWaalsContact O-N 3.09Å
26V73.9Confident76.4Confident122 Ų12281.5 Ų81.574%0.73943%0.428SS*.THydrogen-bonded Turntrans-59.4-28.6175-174.40000112.4H24H24-V26 PolarHBondContact O-N 3.32Å
27H70.1Confident76.4Confident131 Ų13178.7 Ų78.761%0.60641%0.414SS*.THydrogen-bonded Turntrans-104.6-3.9178.6-59.5-64.4000113.3H24 A25 N29H24-H27 CarbonylContact O-C 3.59Å; H24-H27 WeakPolarHBondContact O-CA 3.28Å; H24-H27 PolarHBondContact O-N 2.71Å; A25-H27 PolarHBondContact O-N 3.22Å; H27-N29 PolarHBondContact O-N 3.23Å; H27-N29 VanDerWaalsContact O-N 3.13Å
28M70Confident76.6Confident21 Ų2183.1 Ų83.110%0.10343%0.433CS..SBendtrans-70.9109.4171.9-66.2-178.1-17700106.4H24 A25 V30 P37 M128 F130 L133H24-M28 HydrophobicContact CB-CE 3.89Å; H24-M28 WeakPolarHBondContact O-CG 3.4Å; H24-M28 PolarHBondContact O-N 2.87Å; A25-M28 HydrophobicContact CB-SD 4.4Å; A25-M28 PolarHBondContact O-N 3.49Å; A25-M28 VanDerWaalsContact O-N 3.09Å; M28-V30 WeakPolarHBondContact O-CG2 3.45Å; M28-V30 PolarHBondContact O-N 3.3Å; M28-P37 HydrophobicContact CE-CG 4.31Å; M28-P37 HydrophobicContact SD-CG 4.22Å; M28-M128 WeakPolarHBondContact CG-O 3.33Å; M28-F130 HydrophobicContact CE-CD1 3.73Å; M28-F130 HydrophobicContact CE-CE1 3.6Å; M28-F130 HydrophobicContact CG-CE1 4.43Å; M28-F130 HydrophobicContact SD-CD1 4.19Å; M28-F130 HydrophobicContact SD-CE1 3.52Å; M28-F130 VanDerWaalsContact SD-CE1 3.52Å; M28-F130 HydrophobicContact SD-CZ 4.3Å; M28-L133 HydrophobicContact CE-CD2 3.68Å
29N55.9Low77.1Confident103 Ų10380.7 Ų80.755%0.55141%0.414SS*.  trans-59.1112.1-176.6-146.10.5000108.3H27 Q31H27-N29 PolarHBondContact O-N 3.23Å; H27-N29 VanDerWaalsContact O-N 3.13Å; N29-Q31 PolarHBondContact O-N 3.16Å
30V49.2Very low77.5Confident114 Ų11477.6 Ų77.669%0.69140%0.399SS*.THydrogen-bonded Turntrans-67.614.7-169.5-168.60000112.4M28 N32 P33M28-V30 WeakPolarHBondContact O-CG2 3.45Å; M28-V30 PolarHBondContact O-N 3.3Å; V30-N32 PolarHBondContact O-N 3.1Å; V30-N32 VanDerWaalsContact O-N 3.09Å; V30-P33 WeakPolarHBondContact O-CD 3.35Å
31Q44.9Very low77.9Confident171 Ų17177.1 Ų77.180%0.79940%0.397SS*.THydrogen-bonded Turntrans-65.6-10.6176.6-71.1-165-11.800113.3N29N29-Q31 PolarHBondContact O-N 3.16Å
32N54.8Low78.5Confident74 Ų7475.7 Ų75.740%0.39639%0.389SS..  trans-135.782.2169.7-149.5-3.4000111.3V30 K34 V35 M128V30-N32 PolarHBondContact O-N 3.1Å; V30-N32 VanDerWaalsContact O-N 3.09Å; N32-K34 PolarHBondContact O-N 3.05Å; N32-V35 PolarHBondContact O-N 2.92Å; N32-M128 HydrophobicContact CB-CE 4.17Å
33P58.4Low79Confident109 Ų10971.5 Ų71.571%0.70837%0.373SS*.THydrogen-bonded Turntrans-64.97.7179.727.1-33.4000114.1V30V30-P33 WeakPolarHBondContact O-CD 3.35Å
34K76.1Confident79.5Confident158 Ų15866.5 Ų66.569%0.68735%0.354SS*.THydrogen-bonded Turntrans-91.8-18-177.1-67.8-175.5176.9-178.40114.4N32 T90N32-K34 PolarHBondContact O-N 3.05Å; K34-T90 VanDerWaalsContact O-CG2 3.23Å; K34-T90 WeakPolarHBondContact O-CG2 3.16Å; K34-T90 PolarHBondContact O-OG1 3.43Å
35V84.6Confident80Confident20 Ų2069.4 Ų69.412%0.12137%0.374CS..  trans-88.6119.8-175.5-173.50000109.4N32 P37 D88 I95 F125 M128 F130N32-V35 PolarHBondContact O-N 2.92Å; V35-P37 VanDerWaalsContact O-CD 3.31Å; V35-P37 WeakPolarHBondContact O-CD 3.41Å; V35-D88 HydrophobicContact CG1-CB 4.11Å; V35-I95 HydrophobicContact CG1-CD1 3.75Å; V35-F125 HydrophobicContact CG1-CD1 4.32Å; V35-F125 HydrophobicContact CG1-CE1 4.27Å; V35-F125 HydrophobicContact CG2-CD1 3.85Å; V35-F125 HydrophobicContact CG2-CE1 3.59Å; V35-M128 HydrophobicContact CG2-CE 4.4Å; V35-F130 HydrophobicContact CB-CZ 4.46Å; V35-F130 HydrophobicContact CG1-CE2 4.23Å; V35-F130 HydrophobicContact CG1-CZ 3.83Å
36I89.3Confident80.8Confident96 Ų9667.9 Ų67.949%0.49236%0.36SS..  trans-106.997.1174.7-59.2178.6000107.2D88 V89 T90I36-D88 PolarHBondContact N-OD1 3.18Å; I36-V89 HydrophobicContact CB-CB 4.19Å; I36-V89 HydrophobicContact CG2-CB 4.16Å; I36-V89 HydrophobicContact CG2-CG2 4.21Å; I36-V89 WeakPolarHBondContact O-CG2 3.48Å; I36-V89 PolarHBondContact O-N 3.07Å; I36-T90 HydrophobicContact CB-CG2 4.21Å; I36-T90 HydrophobicContact CD1-CG2 3.8Å; I36-T90 HydrophobicContact CG1-CG2 3.84Å
37P91.7Very high82Confident25 Ų2566 Ų6616%0.16234%0.34CS..EExtended strand (participates in β ladder)trans-72.6131.5-176.428-33.6000111.6I21 M28 V35 L86 E87 F130I21-P37 HydrophobicContact CG2-CG 4.26Å; M28-P37 HydrophobicContact CE-CG 4.31Å; M28-P37 HydrophobicContact SD-CG 4.22Å; V35-P37 VanDerWaalsContact O-CD 3.31Å; V35-P37 WeakPolarHBondContact O-CD 3.41Å; P37-L86 HydrophobicContact CB-CD1 3.74Å; P37-L86 HydrophobicContact CB-CG 4.34Å; P37-E87 CarbonylContact C-O 3.5Å; P37-E87 WeakPolarHBondContact CA-O 3.33Å; P37-F130 HydrophobicContact CB-CE1 3.85Å; P37-F130 HydrophobicContact CG-CE1 4.06Å
38K94.3Very high83.2Confident103 Ų10363.4 Ų63.445%0.44833%0.331SS..EExtended strand (participates in β ladder)trans-124.3128.6168.9176.6-177.7178.8-173.40109.6L86 E87 V89K38-L86 CarbonylContact O-C 3.58Å; K38-L86 WeakPolarHBondContact O-CA 3.37Å; K38-E87 HydrophobicContact CB-CB 4.45Å; K38-E87 PolarHBondContact N-O 3.17Å; K38-E87 PolarHBondContact O-N 2.99Å; K38-V89 HydrophobicContact CB-CG2 3.46Å; K38-V89 VanDerWaalsContact CB-CG2 3.46Å; K38-V89 HydrophobicContact CD-CG2 4.08Å; K38-V89 HydrophobicContact CG-CG2 4.4Å
39I97.2Very high84.5Confident15 Ų1562.9 Ų62.98%0.07733%0.328CS..EExtended strand (participates in β ladder)trans-92.8133.4173-66.9178.7000108.6L12 C17 I21 V84 V85 L86 L133 T137L12-I39 HydrophobicContact CD1-CG2 4.02Å; L12-I39 HydrophobicContact CD2-CG2 4.16Å; C17-I39 VanDerWaalsContact SG-CD1 3.53Å; I21-I39 HydrophobicContact CD1-CB 4.45Å; I21-I39 HydrophobicContact CD1-CD1 4.17Å; I21-I39 HydrophobicContact CD1-CG1 4.15Å; I21-I39 HydrophobicContact CG1-CD1 3.94Å; I21-I39 HydrophobicContact CG1-CG1 4.39Å; I39-V84 HydrophobicContact CG2-CG1 3.39Å; I39-V85 WeakPolarHBondContact CA-O 3.41Å; I39-L86 HydrophobicContact CD1-CD1 4.48Å; I39-L86 HydrophobicContact CG1-CD1 3.67Å; I39-L133 HydrophobicContact CD1-CD1 3.82Å; I39-L133 HydrophobicContact CD1-CD2 3.92Å; I39-L133 HydrophobicContact CD1-CG 3.74Å; I39-T137 WeakPolarHBondContact CD1-OG1 3.47Å; I39-T137 HydrophobicContact CG2-CG2 4.25Å
40R97.8Very high86.6Confident25 Ų2559 Ų599%0.09431%0.307CS..EExtended strand (participates in β ladder)trans-153165.3175.260171.6-179.778.8-10.9111.3D46 V85 E87R40-D46 IonicContact CZ-OD1 3.71Å; R40-D46 IonicContact CZ-OD2 2.92Å; R40-D46 IonicContact NH1-OD1 3.25Å; R40-D46 IonicContact NH1-OD2 2.74Å; R40-D46 PolarHBondContact NH1-OD2 2.81Å; R40-D46 IonicContact NH2-OD1 3.86Å; R40-D46 PolarHBondContact NH2-OD1 3.08Å; R40-D46 IonicContact NH2-OD2 3.63Å; R40-D46 PolarHBondContact NH2-OD2 3.25Å; R40-V85 HydrophobicContact CG-CG2 3.61Å; R40-V85 PolarHBondContact N-O 3.12Å; R40-V85 VanDerWaalsContact NH1-CG2 3.29Å; R40-V85 WeakPolarHBondContact O-CG2 3.38Å; R40-V85 PolarHBondContact O-N 3.39Å; R40-E87 WeakPolarHBondContact CD-OE2 3.46Å; R40-E87 IonicContact CZ-OE2 2.68Å; R40-E87 IonicContact NE-OE2 2.83Å; R40-E87 PolarHBondContact NE-OE2 2.83Å; R40-E87 IonicContact NH2-OE2 2.57Å
41P98.5Very high88.9Confident3 Ų357.7 Ų57.72%0.01930%0.299CS..EExtended strand (participates in β ladder)trans-60.6152.9166.2-1932.2000111.2F7 P9F7-P41 HydrophobicContact CD1-CB 3.81Å; F7-P41 HydrophobicContact CD1-CG 4.25Å; F7-P41 HydrophobicContact CD2-CB 4.47Å; F7-P41 HydrophobicContact CD2-CG 4.02Å; F7-P41 HydrophobicContact CE1-CB 3.57Å; F7-P41 HydrophobicContact CE1-CG 3.93Å; F7-P41 HydrophobicContact CE2-CB 4.27Å; F7-P41 HydrophobicContact CE2-CG 3.69Å; F7-P41 HydrophobicContact CG-CB 4.26Å; F7-P41 HydrophobicContact CG-CG 4.29Å; F7-P41 HydrophobicContact CZ-CB 3.81Å; F7-P41 HydrophobicContact CZ-CG 3.63Å; F7-P41 WeakPolarHBondContact O-CG 3.46Å; P9-P41 HydrophobicContact CB-CG 4.34Å; P9-P41 HydrophobicContact CG-CG 4.11Å
42L98.7Very high91.4Very high5 Ų549.9 Ų49.93%0.02626%0.263CS..PPolyproline II helixtrans-57.6136.4161.9-174.571.9000109.3L6 D46 Y49 F67 F71 I83 V85L6-L42 HydrophobicContact CB-CB 4.43Å; L6-L42 WeakPolarHBondContact CB-O 3.41Å; L6-L42 HydrophobicContact CD2-CB 4.43Å; L6-L42 PolarHBondContact N-O 2.95Å; L42-D46 HydrophobicContact CD1-CB 3.6Å; L42-D46 HydrophobicContact CG-CB 4.45Å; L42-Y49 HydrophobicContact CD1-CD1 3.76Å; L42-Y49 HydrophobicContact CD1-CD2 4.24Å; L42-Y49 HydrophobicContact CD1-CE1 4.41Å; L42-Y49 HydrophobicContact CD1-CG 3.65Å; L42-Y49 HydrophobicContact CD2-CD1 3.92Å; L42-Y49 HydrophobicContact CD2-CE1 4.09Å; L42-F67 HydrophobicContact CD2-CZ 4.38Å; L42-F71 HydrophobicContact CD2-CD2 4.26Å; L42-F71 HydrophobicContact CD2-CE2 4.49Å; L42-F71 HydrophobicContact CG-CE2 4.39Å; L42-I83 HydrophobicContact CB-CB 3.93Å; L42-I83 HydrophobicContact CB-CG2 3.9Å; L42-I83 HydrophobicContact CD2-CB 4.33Å; L42-I83 HydrophobicContact CD2-CD1 3.91Å; L42-I83 HydrophobicContact CD2-CG2 4.14Å; L42-I83 HydrophobicContact CG-CG2 4.47Å; L42-I83 PolarHBondContact N-O 3.36Å; L42-V85 HydrophobicContact CB-CG1 4.21Å; L42-V85 HydrophobicContact CD1-CG1 3.82Å
43L98.5Very high93.5Very high33 Ų3347.4 Ų47.417%0.17325%0.249CC..BIsolated β-bridgetrans-102.8153.6177.7-58.7175.4000110.9V3 L4 S5 S45 D46 F71V3-L43 HydrophobicContact CG1-CB 3.73Å; V3-L43 HydrophobicContact CG1-CD1 4.01Å; V3-L43 HydrophobicContact CG1-CD2 4.23Å; V3-L43 HydrophobicContact CG1-CG 4.19Å; L4-L43 CarbonylContact O-C 3.48Å; L4-L43 VanDerWaalsContact O-CA 3.25Å; L4-L43 WeakPolarHBondContact O-CA 3.45Å; S5-L43 VanDerWaalsContact OG-CD2 3.23Å; S5-L43 WeakPolarHBondContact OG-CD2 3.49Å; L43-S45 PolarHBondContact O-N 2.91Å; L43-S45 VanDerWaalsContact O-N 3.09Å; L43-D46 WeakPolarHBondContact CB-OD2 3.04Å; L43-D46 PolarHBondContact N-OD2 2.78Å; L43-D46 WeakPolarHBondContact O-CB 3.46Å; L43-D46 PolarHBondContact O-N 3.43Å; L43-F71 VanDerWaalsContact C-CE2 3.42Å
44S98.1Very high95.3Very high25 Ų2548.3 Ų48.318%0.17524%0.242CC..THydrogen-bonded Turntrans-61.3-19.6174.461.80000113.1L4 K64L4-S44 PolarHBondContact N-OG 3.49Å; L4-S44 PolarHBondContact O-N 3.22Å; S44-K64 PolarHBondContact O-NZ 3.03Å
45S97.5Very high96.4Very high61 Ų6143.9 Ų43.943%0.42722%0.224SC..THydrogen-bonded Turntrans-83.8-1517554.40000114.6V3 L43 Y47V3-S45 WeakPolarHBondContact CG1-OG 3.25Å; L43-S45 PolarHBondContact O-N 2.91Å; L43-S45 VanDerWaalsContact O-N 3.09Å; S45-Y47 PolarHBondContact O-N 3.02Å
46D98Very high96.9Very high12 Ų1246.6 Ų46.66%0.06424%0.237CC..  trans-79.650.5-171.3-67.2-27.2000112.8R40 L42 L43 D48 Y49 F67 I94R40-D46 IonicContact CZ-OD1 3.71Å; R40-D46 IonicContact CZ-OD2 2.92Å; R40-D46 IonicContact NH1-OD1 3.25Å; R40-D46 IonicContact NH1-OD2 2.74Å; R40-D46 PolarHBondContact NH1-OD2 2.81Å; R40-D46 IonicContact NH2-OD1 3.86Å; R40-D46 PolarHBondContact NH2-OD1 3.08Å; R40-D46 IonicContact NH2-OD2 3.63Å; R40-D46 PolarHBondContact NH2-OD2 3.25Å; L42-D46 HydrophobicContact CD1-CB 3.6Å; L42-D46 HydrophobicContact CG-CB 4.45Å; L43-D46 WeakPolarHBondContact CB-OD2 3.04Å; L43-D46 PolarHBondContact N-OD2 2.78Å; L43-D46 WeakPolarHBondContact O-CB 3.46Å; L43-D46 PolarHBondContact O-N 3.43Å; D46-D48 PolarHBondContact O-N 3.45Å; D46-Y49 WeakPolarHBondContact O-CB 3.48Å; D46-Y49 PolarHBondContact O-N 3.1Å; D46-F67 WeakPolarHBondContact O-CZ 3.45Å; D46-I94 HydrophobicContact CB-CD1 3.72Å
47Y97.6Very high97.3Very high81 Ų8146.3 Ų46.332%0.31824%0.241SC..THydrogen-bonded Turntrans-61.4-26.7179-177.2-115.9000112.9S45 Y49 L50 I62 K64 F67S45-Y47 PolarHBondContact O-N 3.02Å; Y47-Y49 PolarHBondContact O-N 2.79Å; Y47-L50 HydrophobicContact CD2-CD1 3.97Å; Y47-L50 HydrophobicContact CE2-CD1 3.62Å; Y47-L50 PolarHBondContact O-N 3.3Å; Y47-I62 PolarHBondContact OH-O 3.02Å; Y47-K64 HydrophobicContact CD1-CD 4.36Å; Y47-K64 HydrophobicContact CD2-CB 4.41Å; Y47-K64 HydrophobicContact CD2-CD 3.53Å; Y47-K64 VanDerWaalsContact CE2-CA 3.49Å; Y47-K64 HydrophobicContact CE2-CB 4.14Å; Y47-K64 HydrophobicContact CE2-CD 4.12Å; Y47-K64 HydrophobicContact CG-CD 3.65Å; Y47-K64 PolarHBondContact OH-N 3.21Å; Y47-F67 HydrophobicContact CD2-CB 3.68Å; Y47-F67 HydrophobicContact CD2-CD1 4.15Å; Y47-F67 HydrophobicContact CD2-CD2 4.09Å; Y47-F67 AromaticContact CD2-CG 3.71Å; Y47-F67 HydrophobicContact CD2-CG 3.71Å; Y47-F67 HydrophobicContact CE2-CB 3.82Å; Y47-F67 HydrophobicContact CE2-CG 4.34Å
48D96.1Very high97.5Very high78 Ų7849.4 Ų49.442%0.41726%0.259SS..THydrogen-bonded Turntrans-67.5-14.3174.967.6-40.7000113.6D46 L50 T51D46-D48 PolarHBondContact O-N 3.45Å; D48-L50 PolarHBondContact O-N 3.11Å; D48-L50 VanDerWaalsContact O-N 3.16Å; D48-T51 WeakPolarHBondContact O-CA 3.34Å; D48-T51 VanDerWaalsContact O-CB 3.25Å; D48-T51 WeakPolarHBondContact O-CB 3.43Å; D48-T51 PolarHBondContact O-N 3.17Å
49Y98.2Very high97.6Very high10 Ų1046 Ų464%0.03925%0.246CC..Hα-helixtrans-49.8-36.8168.1172.6-126.2000112.4L42 D46 Y47 T51 L52 L53 F67 I83 A97L42-Y49 HydrophobicContact CD1-CD1 3.76Å; L42-Y49 HydrophobicContact CD1-CD2 4.24Å; L42-Y49 HydrophobicContact CD1-CE1 4.41Å; L42-Y49 HydrophobicContact CD1-CG 3.65Å; L42-Y49 HydrophobicContact CD2-CD1 3.92Å; L42-Y49 HydrophobicContact CD2-CE1 4.09Å; D46-Y49 WeakPolarHBondContact O-CB 3.48Å; D46-Y49 PolarHBondContact O-N 3.1Å; Y47-Y49 PolarHBondContact O-N 2.79Å; Y49-T51 PolarHBondContact O-N 3.02Å; Y49-L52 WeakPolarHBondContact O-CB 3.45Å; Y49-L52 PolarHBondContact O-N 3.35Å; Y49-L53 HydrophobicContact CD1-CD1 4.04Å; Y49-L53 HydrophobicContact CD2-CG 4.4Å; Y49-L53 HydrophobicContact CE1-CD1 3.45Å; Y49-L53 VanDerWaalsContact CE1-CD1 3.45Å; Y49-L53 HydrophobicContact CE1-CG 4.05Å; Y49-L53 HydrophobicContact CE2-CD1 4.16Å; Y49-L53 HydrophobicContact CE2-CD2 4.13Å; Y49-L53 HydrophobicContact CE2-CG 3.81Å; Y49-L53 PolarHBondContact O-N 3.37Å; Y49-L53 VanDerWaalsContact O-N 3.1Å; Y49-F67 HydrophobicContact CD1-CE2 4.33Å; Y49-I83 HydrophobicContact CE1-CG2 4.34Å; Y49-A97 HydrophobicContact CD2-CB 4.15Å; Y49-A97 HydrophobicContact CE2-CB 3.39Å
50L98.2Very high97.5Very high20 Ų2047.5 Ų47.511%0.10527%0.266CS..Hα-helixtrans-60.9-29.2176.7-62.9-178000112.7Y47 D48 L53 K54 V59 I62 F67Y47-L50 HydrophobicContact CD2-CD1 3.97Å; Y47-L50 HydrophobicContact CE2-CD1 3.62Å; Y47-L50 PolarHBondContact O-N 3.3Å; D48-L50 PolarHBondContact O-N 3.11Å; D48-L50 VanDerWaalsContact O-N 3.16Å; L50-L53 HydrophobicContact CD2-CD1 4.36Å; L50-L53 PolarHBondContact O-N 2.87Å; L50-K54 WeakPolarHBondContact O-CG 3.47Å; L50-K54 PolarHBondContact O-N 3.42Å; L50-V59 HydrophobicContact CB-CG1 4.34Å; L50-V59 HydrophobicContact CD2-CG1 4.02Å; L50-I62 HydrophobicContact CD1-CB 3.85Å; L50-I62 HydrophobicContact CD1-CD1 4.33Å; L50-I62 HydrophobicContact CD1-CG2 3.92Å; L50-I62 HydrophobicContact CD2-CD1 4.06Å; L50-F67 HydrophobicContact CD1-CD2 4.04Å; L50-F67 HydrophobicContact CD2-CD2 4.09Å; L50-F67 HydrophobicContact CD2-CE2 4.46Å; L50-F67 HydrophobicContact CG-CD2 3.97Å; L50-F67 HydrophobicContact CG-CE2 4.36Å
51T97.4Very high97.4Very high88 Ų8855 Ų5554%0.5430%0.299SS..Hα-helixtrans-69.9-36.1176.1-57.20000111.4D48 Y49D48-T51 WeakPolarHBondContact O-CA 3.34Å; D48-T51 VanDerWaalsContact O-CB 3.25Å; D48-T51 WeakPolarHBondContact O-CB 3.43Å; D48-T51 PolarHBondContact O-N 3.17Å; Y49-T51 PolarHBondContact O-N 3.02Å
52L98.1Very high97.3Very high7 Ų757.5 Ų57.54%0.03731%0.312CS..Hα-helixtrans-66.7-46.3173.6176.963.1000111Y49 K54 Q55 I94 A97 I120 D122Y49-L52 WeakPolarHBondContact O-CB 3.45Å; Y49-L52 PolarHBondContact O-N 3.35Å; L52-K54 PolarHBondContact O-N 2.98Å; L52-Q55 WeakPolarHBondContact O-CB 3.23Å; L52-Q55 PolarHBondContact O-N 3.07Å; L52-I94 HydrophobicContact CD2-CG2 3.67Å; L52-A97 HydrophobicContact CD2-CB 4.03Å; L52-I120 HydrophobicContact CD1-CG1 4Å; L52-I120 HydrophobicContact CD1-CG2 4.41Å; L52-I120 HydrophobicContact CD2-CG2 3.95Å; L52-I120 HydrophobicContact CG-CG1 4.18Å; L52-I120 HydrophobicContact CG-CG2 3.78Å; L52-D122 HydrophobicContact CD1-CB 3.79Å
53L98.4Very high97.3Very high21 Ų2162.1 Ų62.111%0.1133%0.333CS..Hα-helixtrans-59.6-29.9-180-78.1178.4000113.6Y49 L50 Q55 L56 T57 V59 D118 I120Y49-L53 HydrophobicContact CD1-CD1 4.04Å; Y49-L53 HydrophobicContact CD2-CG 4.4Å; Y49-L53 HydrophobicContact CE1-CD1 3.45Å; Y49-L53 VanDerWaalsContact CE1-CD1 3.45Å; Y49-L53 HydrophobicContact CE1-CG 4.05Å; Y49-L53 HydrophobicContact CE2-CD1 4.16Å; Y49-L53 HydrophobicContact CE2-CD2 4.13Å; Y49-L53 HydrophobicContact CE2-CG 3.81Å; Y49-L53 PolarHBondContact O-N 3.37Å; Y49-L53 VanDerWaalsContact O-N 3.1Å; L50-L53 HydrophobicContact CD2-CD1 4.36Å; L50-L53 PolarHBondContact O-N 2.87Å; L53-Q55 PolarHBondContact O-N 2.98Å; L53-Q55 VanDerWaalsContact O-N 3.11Å; L53-L56 WeakPolarHBondContact O-CB 3.46Å; L53-L56 PolarHBondContact O-N 3.25Å; L53-T57 PolarHBondContact O-N 3.23Å; L53-V59 HydrophobicContact CB-CG2 3.58Å; L53-D118 HydrophobicContact CD2-CB 4.21Å; L53-I120 HydrophobicContact CD2-CG2 4.22Å
54K97.7Very high97.2Very high128 Ų12863.9 Ų63.956%0.55734%0.339SS*.THydrogen-bonded Turntrans-59.2-21.2173.7-74.5173.3-175.2179.90113.7L50 L52 L56 V59L50-K54 WeakPolarHBondContact O-CG 3.47Å; L50-K54 PolarHBondContact O-N 3.42Å; L52-K54 PolarHBondContact O-N 2.98Å; K54-L56 VanDerWaalsContact C-N 3.26Å; K54-V59 HydrophobicContact CG-CB 3.96Å; K54-V59 HydrophobicContact CG-CG2 3.83Å
55Q97.8Very high97.2Very high65 Ų6569.6 Ų69.630%0.30436%0.357SS..THydrogen-bonded Turntrans-79.9-8.7174.7-58.9-176.636.200113.2L52 L53 I120 D122 S123L52-Q55 WeakPolarHBondContact O-CB 3.23Å; L52-Q55 PolarHBondContact O-N 3.07Å; L53-Q55 PolarHBondContact O-N 2.98Å; L53-Q55 VanDerWaalsContact O-N 3.11Å; Q55-I120 HydrophobicContact CB-CD1 4.06Å; Q55-I120 HydrophobicContact CB-CG1 4.37Å; Q55-D122 PolarHBondContact NE2-OD2 3.33Å; Q55-S123 PolarHBondContact OE1-OG 2.91Å
56L96.8Very high97.2Very high77 Ų7770.7 Ų70.740%0.40336%0.355SS..THydrogen-bonded Turntrans-100.8-50.5177.6-17962.8000111.5L53 K54 D118 I120L53-L56 WeakPolarHBondContact O-CB 3.46Å; L53-L56 PolarHBondContact O-N 3.25Å; K54-L56 VanDerWaalsContact C-N 3.26Å; L56-D118 HydrophobicContact CD2-CB 4.28Å; L56-I120 HydrophobicContact CB-CB 4.17Å; L56-I120 HydrophobicContact CB-CD1 3.99Å; L56-I120 HydrophobicContact CB-CG1 4.09Å; L56-I120 HydrophobicContact CD2-CB 4.41Å
57T96Very high97.3Very high91 Ų9170.8 Ų70.856%0.55836%0.355SS*.SBendtrans-159.2-178.7-174-167.30000111.8L53 V59L53-T57 PolarHBondContact O-N 3.23Å; T57-V59 PolarHBondContact O-N 2.94Å
58V95.8Very high97.3Very high90 Ų9069.5 Ų69.555%0.54535%0.354SS..  trans-67.4113.1175-177.90000109.9
59V97Very high97.4Very high31 Ų3170.3 Ų70.319%0.18836%0.355CS..  trans-90.9-27.1172.3177.30000111.8L50 L53 K54 T57 I62L50-V59 HydrophobicContact CB-CG1 4.34Å; L50-V59 HydrophobicContact CD2-CG1 4.02Å; L53-V59 HydrophobicContact CB-CG2 3.58Å; K54-V59 HydrophobicContact CG-CB 3.96Å; K54-V59 HydrophobicContact CG-CG2 3.83Å; T57-V59 PolarHBondContact O-N 2.94Å; V59-I62 HydrophobicContact CG1-CD1 3.73Å; V59-I62 HydrophobicContact CG1-CG1 4.37Å
60G94.6Very high97.4Very high47 Ų4777.5 Ų77.549%0.48538%0.382SS..  trans73.8-161.2-172.100000113.3
61K95.7Very high97.4Very high182 Ų18276.9 Ų76.979%0.79138%0.379SS*.  trans-102.1103.7174.5-173.4-172.9177.6-164.90107.9
62I97.6Very high97.4Very high55 Ų5576.1 Ų76.128%0.28238%0.377SS..  trans-106.5129.7173.2-60.6176.1000106.1Y47 L50 V59 E66 F67Y47-I62 PolarHBondContact OH-O 3.02Å; L50-I62 HydrophobicContact CD1-CB 3.85Å; L50-I62 HydrophobicContact CD1-CD1 4.33Å; L50-I62 HydrophobicContact CD1-CG2 3.92Å; L50-I62 HydrophobicContact CD2-CD1 4.06Å; V59-I62 HydrophobicContact CG1-CD1 3.73Å; V59-I62 HydrophobicContact CG1-CG1 4.37Å; I62-E66 WeakPolarHBondContact CA-OE2 3.48Å; I62-E66 HydrophobicContact CG2-CB 3.84Å; I62-F67 HydrophobicContact CG2-CB 4.23Å
63E97.8Very high97.5Very high102 Ų10279.1 Ų79.148%0.47740%0.398SS..  trans-84.3161.2171.7-62.8-168.6165.100111.4R65 E66 F67E63-R65 PolarHBondContact O-N 3.09Å; E63-E66 PolarHBondContact N-OE2 2.94Å; E63-E66 PolarHBondContact O-N 3.42Å; E63-F67 PolarHBondContact O-N 3.33Å
64K97.5Very high97.5Very high71 Ų7180 Ų8031%0.30940%0.403SS..Hα-helixtrans-56.6-38.8-178.8-178.655.5177.9153.80112.5S44 Y47 E66 F67 D68S44-K64 PolarHBondContact O-NZ 3.03Å; Y47-K64 HydrophobicContact CD1-CD 4.36Å; Y47-K64 HydrophobicContact CD2-CB 4.41Å; Y47-K64 HydrophobicContact CD2-CD 3.53Å; Y47-K64 VanDerWaalsContact CE2-CA 3.49Å; Y47-K64 HydrophobicContact CE2-CB 4.14Å; Y47-K64 HydrophobicContact CE2-CD 4.12Å; Y47-K64 HydrophobicContact CG-CD 3.65Å; Y47-K64 PolarHBondContact OH-N 3.21Å; K64-E66 PolarHBondContact O-N 3.22Å; K64-F67 PolarHBondContact O-N 2.77Å; K64-D68 WeakPolarHBondContact CE-OD1 3.33Å; K64-D68 WeakPolarHBondContact CE-OD2 3.42Å; K64-D68 IonicContact NZ-OD1 3.41Å; K64-D68 PolarHBondContact NZ-OD1 3.28Å; K64-D68 IonicContact NZ-OD2 2.66Å; K64-D68 PolarHBondContact O-N 3.32Å
65R97.7Very high97.5Very high145 Ų14575.9 Ų75.955%0.54739%0.393SS..Hα-helixtrans-59.7-45176.3-175.4-178.266.385.63.1112.1E63 D68 E69E63-R65 PolarHBondContact O-N 3.09Å; R65-D68 PolarHBondContact O-N 2.9Å; R65-E69 WeakPolarHBondContact CG-OE1 3.48Å; R65-E69 IonicContact CZ-OE1 2.82Å; R65-E69 VanDerWaalsContact NH1-CD 3.29Å; R65-E69 IonicContact NH1-OE1 3.47Å; R65-E69 PolarHBondContact NH1-OE1 3.18Å; R65-E69 IonicContact NH1-OE2 2.92Å; R65-E69 PolarHBondContact NH1-OE2 2.82Å; R65-E69 WeakPolarHBondContact O-CB 3.47Å; R65-E69 WeakPolarHBondContact O-CG 3.43Å; R65-E69 PolarHBondContact O-N 3.02Å
66E98.3Very high97.4Very high83 Ų8377.3 Ų77.339%0.38841%0.409SS..Hα-helixtrans-68.1-37.7-179.5-63173.9117.500111.6I62 E63 K64 R70I62-E66 WeakPolarHBondContact CA-OE2 3.48Å; I62-E66 HydrophobicContact CG2-CB 3.84Å; E63-E66 PolarHBondContact N-OE2 2.94Å; E63-E66 PolarHBondContact O-N 3.42Å; K64-E66 PolarHBondContact O-N 3.22Å; E66-R70 WeakPolarHBondContact O-CB 3.32Å; E66-R70 PolarHBondContact O-N 3.26Å
67F98.5Very high97.5Very high14 Ų1476.1 Ų76.16%0.06141%0.407CS..Hα-helixtrans-60.6-47.2171.3175.9-85.3000111.3L42 D46 Y47 Y49 L50 I62 E63 K64 R70 F71L42-F67 HydrophobicContact CD2-CZ 4.38Å; D46-F67 WeakPolarHBondContact O-CZ 3.45Å; Y47-F67 HydrophobicContact CD2-CB 3.68Å; Y47-F67 HydrophobicContact CD2-CD1 4.15Å; Y47-F67 HydrophobicContact CD2-CD2 4.09Å; Y47-F67 AromaticContact CD2-CG 3.71Å; Y47-F67 HydrophobicContact CD2-CG 3.71Å; Y47-F67 HydrophobicContact CE2-CB 3.82Å; Y47-F67 HydrophobicContact CE2-CG 4.34Å; Y49-F67 HydrophobicContact CD1-CE2 4.33Å; L50-F67 HydrophobicContact CD1-CD2 4.04Å; L50-F67 HydrophobicContact CD2-CD2 4.09Å; L50-F67 HydrophobicContact CD2-CE2 4.46Å; L50-F67 HydrophobicContact CG-CD2 3.97Å; L50-F67 HydrophobicContact CG-CE2 4.36Å; I62-F67 HydrophobicContact CG2-CB 4.23Å; E63-F67 PolarHBondContact O-N 3.33Å; K64-F67 PolarHBondContact O-N 2.77Å; F67-R70 PolarHBondContact O-N 2.95Å; F67-F71 WeakPolarHBondContact O-CB 3.34Å; F67-F71 PolarHBondContact O-N 2.81Å
68D98Very high97.4Very high55 Ų5578.8 Ų78.829%0.29442%0.417SS..Hα-helixtrans-63.9-43.4-179.2-68.3-19.9000111.3K64 R65 R70 F71 S72K64-D68 WeakPolarHBondContact CE-OD1 3.33Å; K64-D68 WeakPolarHBondContact CE-OD2 3.42Å; K64-D68 IonicContact NZ-OD1 3.41Å; K64-D68 PolarHBondContact NZ-OD1 3.28Å; K64-D68 IonicContact NZ-OD2 2.66Å; K64-D68 PolarHBondContact O-N 3.32Å; R65-D68 PolarHBondContact O-N 2.9Å; D68-R70 PolarHBondContact O-N 2.78Å; D68-F71 PolarHBondContact O-N 3.06Å; D68-S72 WeakPolarHBondContact O-CB 3.45Å; D68-S72 PolarHBondContact O-N 3.05Å; D68-S72 PolarHBondContact O-OG 2.94Å
69E98.3Very high97.5Very high95 Ų9578.2 Ų78.244%0.44441%0.411SS..Hα-helixtrans-61.5-42.3175-75.1170.1-174.900112R65 S73R65-E69 WeakPolarHBondContact CG-OE1 3.48Å; R65-E69 IonicContact CZ-OE1 2.82Å; R65-E69 VanDerWaalsContact NH1-CD 3.29Å; R65-E69 IonicContact NH1-OE1 3.47Å; R65-E69 PolarHBondContact NH1-OE1 3.18Å; R65-E69 IonicContact NH1-OE2 2.92Å; R65-E69 PolarHBondContact NH1-OE2 2.82Å; R65-E69 WeakPolarHBondContact O-CB 3.47Å; R65-E69 WeakPolarHBondContact O-CG 3.43Å; R65-E69 PolarHBondContact O-N 3.02Å; E69-S73 WeakPolarHBondContact O-CB 3.43Å; E69-S73 PolarHBondContact O-N 3.2Å; E69-S73 PolarHBondContact O-OG 2.85Å
70R98.4Very high97.5Very high161 Ų16178.2 Ų78.261%0.60841%0.411SS*.Hα-helixtrans-66.5-44.3176-179.357.864.687.33111.7E66 F67 D68 S73 M74E66-R70 WeakPolarHBondContact O-CB 3.32Å; E66-R70 PolarHBondContact O-N 3.26Å; F67-R70 PolarHBondContact O-N 2.95Å; D68-R70 PolarHBondContact O-N 2.78Å; R70-S73 WeakPolarHBondContact O-CB 3.42Å; R70-S73 PolarHBondContact O-N 2.87Å; R70-M74 HydrophobicContact CG-CE 4.25Å; R70-M74 HydrophobicContact CG-SD 4.37Å; R70-M74 PolarHBondContact O-N 3.41Å
71F98.5Very high97.7Very high7 Ų779.4 Ų79.43%0.03140%0.401CS..Hα-helixtrans-58-49.5176.8-178.9-80.5000110.6L4 L6 L42 L43 F67 D68 S73 M74 A75L4-F71 HydrophobicContact CB-CE1 4.09Å; L4-F71 HydrophobicContact CB-CZ 4.45Å; L4-F71 WeakPolarHBondContact O-CZ 3.41Å; L6-F71 HydrophobicContact CB-CE2 3.84Å; L6-F71 HydrophobicContact CB-CZ 3.98Å; L6-F71 HydrophobicContact CD1-CD2 4.13Å; L6-F71 HydrophobicContact CD1-CE2 3.95Å; L6-F71 HydrophobicContact CD1-CG 4.49Å; L6-F71 HydrophobicContact CD1-CZ 4.14Å; L6-F71 HydrophobicContact CG-CE2 4.45Å; L42-F71 HydrophobicContact CD2-CD2 4.26Å; L42-F71 HydrophobicContact CD2-CE2 4.49Å; L42-F71 HydrophobicContact CG-CE2 4.39Å; L43-F71 VanDerWaalsContact C-CE2 3.42Å; F67-F71 WeakPolarHBondContact O-CB 3.34Å; F67-F71 PolarHBondContact O-N 2.81Å; D68-F71 PolarHBondContact O-N 3.06Å; F71-S73 VanDerWaalsContact C-N 3.31Å; F71-S73 PolarHBondContact O-N 2.84Å; F71-M74 PolarHBondContact O-N 3.03Å; F71-A75 HydrophobicContact CD1-CB 4.49Å; F71-A75 HydrophobicContact CE1-CB 4.27Å; F71-A75 WeakPolarHBondContact O-CB 3.43Å; F71-A75 PolarHBondContact O-N 2.8Å
72S98Very high97.9Very high72 Ų7270.9 Ų70.950%0.50336%0.364SS..Hα-helixtrans-60.6-39.9177.8-700000112.4D68 A75 S76D68-S72 WeakPolarHBondContact O-CB 3.45Å; D68-S72 PolarHBondContact O-N 3.05Å; D68-S72 PolarHBondContact O-OG 2.94Å; S72-A75 PolarHBondContact O-N 3.12Å; S72-S76 WeakPolarHBondContact O-CB 3.11Å; S72-S76 PolarHBondContact O-N 3.45Å
73S98.4Very high97.9Very high69 Ų6968.6 Ų68.648%0.48335%0.353SS..Hα-helixtrans-61.9-47176.4-58.30000111.5E69 R70 F71 S76E69-S73 WeakPolarHBondContact O-CB 3.43Å; E69-S73 PolarHBondContact O-N 3.2Å; E69-S73 PolarHBondContact O-OG 2.85Å; R70-S73 WeakPolarHBondContact O-CB 3.42Å; R70-S73 PolarHBondContact O-N 2.87Å; F71-S73 VanDerWaalsContact C-N 3.31Å; F71-S73 PolarHBondContact O-N 2.84Å; S73-S76 PolarHBondContact O-N 3.49Å; S73-S76 PolarHBondContact O-OG 2.84Å
74M98.6Very high98Very high40 Ų4063.8 Ų63.820%0.19733%0.33CS..Hα-helixtrans-64.2-44.6176.6-70.8176.7165.300112L6 R70 F71 S76 C77 Y81 I83L6-M74 HydrophobicContact CD1-CB 3.78Å; R70-M74 HydrophobicContact CG-CE 4.25Å; R70-M74 HydrophobicContact CG-SD 4.37Å; R70-M74 PolarHBondContact O-N 3.41Å; F71-M74 PolarHBondContact O-N 3.03Å; M74-S76 PolarHBondContact O-N 2.68Å; M74-C77 PolarHBondContact O-N 3.19Å; M74-C77 VanDerWaalsContact O-N 3.09Å; M74-Y81 HydrophobicContact CB-CD2 3.97Å; M74-Y81 HydrophobicContact CB-CG 4.11Å; M74-Y81 HydrophobicContact CE-CD1 4.37Å; M74-Y81 HydrophobicContact CE-CE1 4.46Å; M74-Y81 HydrophobicContact CG-CD1 4.34Å; M74-Y81 HydrophobicContact CG-CD2 4.05Å; M74-Y81 HydrophobicContact CG-CE2 4.36Å; M74-Y81 HydrophobicContact CG-CG 4.04Å; M74-I83 HydrophobicContact CE-CD1 4.44Å; M74-I83 HydrophobicContact SD-CD1 3.85Å
75A97.5Very high98Very high42 Ų4260.4 Ų60.435%0.34732%0.316SS..Hα-helixtrans-63.2-28.817900000112.8L6 F71 S72 C77L6-A75 HydrophobicContact CD1-CB 4.06Å; F71-A75 HydrophobicContact CD1-CB 4.49Å; F71-A75 HydrophobicContact CE1-CB 4.27Å; F71-A75 WeakPolarHBondContact O-CB 3.43Å; F71-A75 PolarHBondContact O-N 2.8Å; S72-A75 PolarHBondContact O-N 3.12Å; A75-C77 VanDerWaalsContact C-N 3.28Å; A75-C77 PolarHBondContact O-N 2.95Å
76S97.6Very high98Very high94 Ų9453.5 Ų53.566%0.65729%0.289SS*.Hα-helixtrans-72.8-20.5176.376.40000113.5S72 S73 M74 L78S72-S76 WeakPolarHBondContact O-CB 3.11Å; S72-S76 PolarHBondContact O-N 3.45Å; S73-S76 PolarHBondContact O-N 3.49Å; S73-S76 PolarHBondContact O-OG 2.84Å; M74-S76 PolarHBondContact O-N 2.68Å; S76-L78 PolarHBondContact O-N 3.23Å
77C97.5Very high97.9Very high53 Ų5350.6 Ų50.636%0.35828%0.276SS..SBendtrans-87.585175.3-62.90000109.9M74 A75 D79 T80 Y81M74-C77 PolarHBondContact O-N 3.19Å; M74-C77 VanDerWaalsContact O-N 3.09Å; A75-C77 VanDerWaalsContact C-N 3.28Å; A75-C77 PolarHBondContact O-N 2.95Å; C77-D79 PolarHBondContact O-N 3.33Å; C77-T80 HydrophobicContact CB-CG2 4.22Å; C77-T80 VanDerWaalsContact O-CB 3.3Å; C77-T80 WeakPolarHBondContact O-CB 3.44Å; C77-T80 PolarHBondContact O-N 3.33Å; C77-T80 PolarHBondContact O-OG1 3.35Å; C77-Y81 HydrophobicContact CB-CD2 3.98Å; C77-Y81 HydrophobicContact CB-CE2 4.02Å
78L95.2Very high97.7Very high146 Ų14650.2 Ų50.276%0.76428%0.275SS*.THydrogen-bonded Turntrans-51.9138.6179.7-173.769.3000111.2S76 T80S76-L78 PolarHBondContact O-N 3.23Å; L78-T80 PolarHBondContact O-N 2.89Å; L78-T80 PolarHBondContact O-OG1 3.14Å
79D96.2Very high97.5Very high78 Ų7850.8 Ų50.842%0.41728%0.28SS..THydrogen-bonded Turntrans54.223.2177-64.2-15.5000115.8C77 M145C77-D79 PolarHBondContact O-N 3.33Å; D79-M145 HydrophobicContact CB-CE 3.64Å
80T98.5Very high97.2Very high31 Ų3150 Ų5019%0.1928%0.282CS..THydrogen-bonded Turntrans-111-46.7-173.3-55.80000112.9C77 L78 F101 I102C77-T80 HydrophobicContact CB-CG2 4.22Å; C77-T80 VanDerWaalsContact O-CB 3.3Å; C77-T80 WeakPolarHBondContact O-CB 3.44Å; C77-T80 PolarHBondContact O-N 3.33Å; C77-T80 PolarHBondContact O-OG1 3.35Å; L78-T80 PolarHBondContact O-N 2.89Å; L78-T80 PolarHBondContact O-OG1 3.14Å; T80-F101 HydrophobicContact CG2-CD2 3.81Å; T80-F101 HydrophobicContact CG2-CE2 3.48Å; T80-F101 VanDerWaalsContact CG2-CE2 3.48Å; T80-F101 CarbonylContact O-C 3.6Å; T80-F101 WeakPolarHBondContact O-CA 3.43Å; T80-I102 PolarHBondContact O-N 2.56Å
81Y98.8Very high96.9Very high72 Ų7245.8 Ų45.828%0.28227%0.274SS..EExtended strand (participates in β ladder)trans-116.3122.6-175.7-65.7-81.9000111.8M74 C77 F101M74-Y81 HydrophobicContact CB-CD2 3.97Å; M74-Y81 HydrophobicContact CB-CG 4.11Å; M74-Y81 HydrophobicContact CE-CD1 4.37Å; M74-Y81 HydrophobicContact CE-CE1 4.46Å; M74-Y81 HydrophobicContact CG-CD1 4.34Å; M74-Y81 HydrophobicContact CG-CD2 4.05Å; M74-Y81 HydrophobicContact CG-CE2 4.36Å; M74-Y81 HydrophobicContact CG-CG 4.04Å; C77-Y81 HydrophobicContact CB-CD2 3.98Å; C77-Y81 HydrophobicContact CB-CE2 4.02Å; Y81-F101 HydrophobicContact CD1-CD2 4.01Å; Y81-F101 AromaticContact CE1-CD2 3.59Å; Y81-F101 HydrophobicContact CE1-CD2 3.59Å; Y81-F101 HydrophobicContact CE1-CE2 4.11Å; Y81-F101 HydrophobicContact CE1-CG 4.46Å; Y81-F101 AromaticContact CZ-CD2 3.94Å; Y81-F101 AromaticContact CZ-CE2 3.99Å
82F98.8Very high96.7Very high3 Ų349.5 Ų49.51%0.01330%0.301CS..EExtended strand (participates in β ladder)trans-124.587.3177.3-55.9-94.3000109.2F7 L11 V84 T99 L100 I102 I141 M145F7-F82 HydrophobicContact CB-CD1 4.05Å; F7-F82 HydrophobicContact CB-CE1 4.23Å; F7-F82 HydrophobicContact CD1-CB 4.19Å; F7-F82 AromaticContact CD1-CD1 3.95Å; F7-F82 HydrophobicContact CD1-CD1 3.95Å; F7-F82 HydrophobicContact CD1-CG 4.48Å; F7-F82 AromaticContact CD2-CD1 3.93Å; F7-F82 HydrophobicContact CD2-CD1 3.93Å; F7-F82 HydrophobicContact CD2-CE1 4.42Å; F7-F82 HydrophobicContact CE1-CB 4.16Å; F7-F82 HydrophobicContact CE1-CD1 4.38Å; F7-F82 HydrophobicContact CE2-CD1 4.37Å; F7-F82 AromaticContact CG-CD1 3.71Å; F7-F82 HydrophobicContact CG-CD1 3.71Å; F7-F82 HydrophobicContact CG-CE1 4.3Å; L11-F82 HydrophobicContact CD2-CD1 3.72Å; L11-F82 HydrophobicContact CD2-CE1 3.39Å; L11-F82 HydrophobicContact CD2-CZ 4.45Å; F82-V84 PolarHBondContact O-N 3.18Å; F82-T99 WeakPolarHBondContact O-CA 3.36Å; F82-L100 HydrophobicContact CB-CB 4.15Å; F82-L100 HydrophobicContact CD2-CD2 4.2Å; F82-L100 HydrophobicContact CD2-CG 4.45Å; F82-L100 PolarHBondContact N-O 2.77Å; F82-L100 PolarHBondContact O-N 2.91Å; F82-I102 HydrophobicContact CD2-CD1 4.08Å; F82-I102 HydrophobicContact CD2-CG1 4.15Å; F82-I102 HydrophobicContact CE2-CD1 3.41Å; F82-I102 VanDerWaalsContact CE2-CD1 3.41Å; F82-I102 HydrophobicContact CE2-CG1 3.8Å; F82-I102 HydrophobicContact CZ-CD1 4.15Å; F82-I141 HydrophobicContact CD1-CG2 3.98Å; F82-I141 HydrophobicContact CD2-CG2 4.47Å; F82-I141 HydrophobicContact CE1-CG2 4.27Å; F82-I141 HydrophobicContact CG-CG2 4.08Å; F82-M145 HydrophobicContact CZ-CE 3.94Å; F82-M145 HydrophobicContact CZ-CG 4.07Å; F82-M145 HydrophobicContact CZ-SD 4.16Å
83I98.8Very high96.6Very high8 Ų852.9 Ų52.94%0.04130%0.302CS..EExtended strand (participates in β ladder)trans-86106.8170.5-54.1179.6000107.9L6 L42 Y49 M74 V85 T99L6-I83 HydrophobicContact CD2-CB 3.6Å; L6-I83 HydrophobicContact CD2-CD1 3.77Å; L6-I83 HydrophobicContact CD2-CG1 3.51Å; L42-I83 HydrophobicContact CB-CB 3.93Å; L42-I83 HydrophobicContact CB-CG2 3.9Å; L42-I83 HydrophobicContact CD2-CB 4.33Å; L42-I83 HydrophobicContact CD2-CD1 3.91Å; L42-I83 HydrophobicContact CD2-CG2 4.14Å; L42-I83 HydrophobicContact CG-CG2 4.47Å; L42-I83 PolarHBondContact N-O 3.36Å; Y49-I83 HydrophobicContact CE1-CG2 4.34Å; M74-I83 HydrophobicContact CE-CD1 4.44Å; M74-I83 HydrophobicContact SD-CD1 3.85Å; I83-V85 HydrophobicContact CG2-CG1 4.48Å; I83-T99 HydrophobicContact CG1-CG2 3.99Å
84V98.7Very high96.6Very high0 Ų050.2 Ų50.20%028%0.283CS..EExtended strand (participates in β ladder)trans-94.7128.5176.9176.50000108.5F7 I39 F82 A97 A98 L134 T137 L138 I141F7-V84 HydrophobicContact CE1-CG2 4.2Å; F7-V84 HydrophobicContact CZ-CG2 3.93Å; I39-V84 HydrophobicContact CG2-CG1 3.39Å; F82-V84 PolarHBondContact O-N 3.18Å; V84-A97 CarbonylContact O-C 3.57Å; V84-A97 VanDerWaalsContact O-CA 3.23Å; V84-A97 WeakPolarHBondContact O-CA 3.43Å; V84-A98 PolarHBondContact N-O 2.65Å; V84-A98 PolarHBondContact O-N 3.26Å; V84-L134 HydrophobicContact CG1-CD2 4.04Å; V84-T137 HydrophobicContact CG1-CG2 4.35Å; V84-L138 HydrophobicContact CB-CD2 4Å; V84-L138 HydrophobicContact CG2-CD2 3.53Å; V84-I141 HydrophobicContact CG2-CD1 3.72Å
85V98.7Very high96.5Very high0 Ų048.4 Ų48.40%027%0.274CS..EExtended strand (participates in β ladder)trans-111.5147.8174-56.30000111I39 R40 L42 I83 I94 G96 A97I39-V85 WeakPolarHBondContact CA-O 3.41Å; R40-V85 HydrophobicContact CG-CG2 3.61Å; R40-V85 PolarHBondContact N-O 3.12Å; R40-V85 VanDerWaalsContact NH1-CG2 3.29Å; R40-V85 WeakPolarHBondContact O-CG2 3.38Å; R40-V85 PolarHBondContact O-N 3.39Å; L42-V85 HydrophobicContact CB-CG1 4.21Å; L42-V85 HydrophobicContact CD1-CG1 3.82Å; I83-V85 HydrophobicContact CG2-CG1 4.48Å; V85-I94 HydrophobicContact CB-CD1 4.42Å; V85-I94 HydrophobicContact CB-CG1 4.4Å; V85-I94 HydrophobicContact CB-CG2 3.96Å; V85-I94 HydrophobicContact CG1-CD1 4.23Å; V85-I94 HydrophobicContact CG1-CG2 4.25Å; V85-I94 HydrophobicContact CG2-CD1 4.49Å; V85-I94 HydrophobicContact CG2-CG1 4.44Å; V85-G96 WeakPolarHBondContact CA-O 3.46Å; V85-A97 HydrophobicContact CG1-CB 4.21Å
86L97.3Very high96.5Very high0 Ų046.4 Ų46.40%026%0.257CS..EExtended strand (participates in β ladder)trans-104.1112.6169.6-170.373.4000108.2P37 K38 I39 I95 G96 F130 L133 L134P37-L86 HydrophobicContact CB-CD1 3.74Å; P37-L86 HydrophobicContact CB-CG 4.34Å; K38-L86 CarbonylContact O-C 3.58Å; K38-L86 WeakPolarHBondContact O-CA 3.37Å; I39-L86 HydrophobicContact CD1-CD1 4.48Å; I39-L86 HydrophobicContact CG1-CD1 3.67Å; L86-I95 HydrophobicContact CB-CG1 4.31Å; L86-I95 HydrophobicContact CD2-CD1 3.84Å; L86-I95 HydrophobicContact CD2-CG1 3.97Å; L86-I95 HydrophobicContact CG-CD1 4.17Å; L86-I95 HydrophobicContact CG-CG1 4Å; L86-I95 VanDerWaalsContact O-CG1 3.26Å; L86-I95 WeakPolarHBondContact O-CG1 3.47Å; L86-I95 PolarHBondContact O-N 2.9Å; L86-G96 PolarHBondContact N-O 3.47Å; L86-G96 PolarHBondContact O-N 3.34Å; L86-F130 HydrophobicContact CD2-CB 3.58Å; L86-F130 HydrophobicContact CD2-CD1 3.36Å; L86-F130 HydrophobicContact CD2-CD2 4.06Å; L86-F130 HydrophobicContact CD2-CE1 4Å; L86-F130 HydrophobicContact CD2-CG 3.4Å; L86-L133 HydrophobicContact CD1-CD2 4.07Å; L86-L134 HydrophobicContact CB-CD2 4.22Å
87E96.5Very high96.6Very high23 Ų2341.9 Ų41.911%0.10723%0.226CC..EExtended strand (participates in β ladder)trans-96.9137.3175.7-175.8-172.9162.400109.8P37 K38 R40 S92 R93P37-E87 CarbonylContact C-O 3.5Å; P37-E87 WeakPolarHBondContact CA-O 3.33Å; K38-E87 HydrophobicContact CB-CB 4.45Å; K38-E87 PolarHBondContact N-O 3.17Å; K38-E87 PolarHBondContact O-N 2.99Å; R40-E87 WeakPolarHBondContact CD-OE2 3.46Å; R40-E87 IonicContact CZ-OE2 2.68Å; R40-E87 IonicContact NE-OE2 2.83Å; R40-E87 PolarHBondContact NE-OE2 2.83Å; R40-E87 IonicContact NH2-OE2 2.57Å; E87-S92 WeakPolarHBondContact OE1-CA 3.41Å; E87-R93 CarbonylContact C-O 3.6Å; E87-R93 WeakPolarHBondContact CA-O 3.39Å
88D94.1Very high96.7Very high6 Ų639.4 Ų39.43%0.03221%0.209CC..EExtended strand (participates in β ladder)trans-85108160.5171.220.3000108.9V35 I36 T90 T91 S92 R93 I95V35-D88 HydrophobicContact CG1-CB 4.11Å; I36-D88 PolarHBondContact N-OD1 3.18Å; D88-T90 VanDerWaalsContact CG-OG1 3.23Å; D88-T90 PolarHBondContact O-N 3.34Å; D88-T90 VanDerWaalsContact O-N 3.12Å; D88-T90 PolarHBondContact OD1-N 3.16Å; D88-T90 VanDerWaalsContact OD1-N 3.1Å; D88-T90 PolarHBondContact OD1-OG1 3.34Å; D88-T90 PolarHBondContact OD2-OG1 2.9Å; D88-T91 PolarHBondContact O-N 3.47Å; D88-T91 VanDerWaalsContact O-N 3.08Å; D88-T91 PolarHBondContact O-OG1 3.17Å; D88-T91 WeakPolarHBondContact OD2-CG2 3.35Å; D88-T91 PolarHBondContact OD2-OG1 2.66Å; D88-S92 WeakPolarHBondContact O-CA 3.33Å; D88-S92 PolarHBondContact O-N 3.2Å; D88-R93 PolarHBondContact N-O 3.48Å; D88-I95 HydrophobicContact CB-CD1 4.14Å; D88-I95 HydrophobicContact CB-CG1 4.41Å; D88-I95 HydrophobicContact CB-CG2 3.89Å
89V93.2Very high96.8Very high66 Ų6632.8 Ų32.840%0.417%0.174SC..THydrogen-bonded Turntrans-59.7-27.6-175.7179.20000111.9I36 K38 T91I36-V89 HydrophobicContact CB-CB 4.19Å; I36-V89 HydrophobicContact CG2-CB 4.16Å; I36-V89 HydrophobicContact CG2-CG2 4.21Å; I36-V89 WeakPolarHBondContact O-CG2 3.48Å; I36-V89 PolarHBondContact O-N 3.07Å; K38-V89 HydrophobicContact CB-CG2 3.46Å; K38-V89 VanDerWaalsContact CB-CG2 3.46Å; K38-V89 HydrophobicContact CD-CG2 4.08Å; K38-V89 HydrophobicContact CG-CG2 4.4Å; V89-T91 VanDerWaalsContact C-N 3.29Å; V89-T91 PolarHBondContact O-N 2.72Å
90T91.6Very high97Very high79 Ų7929 Ų2949%0.48516%0.155SC..THydrogen-bonded Turntrans-72.2-25.2-178.969.80000113.2K34 I36 D88K34-T90 VanDerWaalsContact O-CG2 3.23Å; K34-T90 WeakPolarHBondContact O-CG2 3.16Å; K34-T90 PolarHBondContact O-OG1 3.43Å; I36-T90 HydrophobicContact CB-CG2 4.21Å; I36-T90 HydrophobicContact CD1-CG2 3.8Å; I36-T90 HydrophobicContact CG1-CG2 3.84Å; D88-T90 VanDerWaalsContact CG-OG1 3.23Å; D88-T90 PolarHBondContact O-N 3.34Å; D88-T90 VanDerWaalsContact O-N 3.12Å; D88-T90 PolarHBondContact OD1-N 3.16Å; D88-T90 VanDerWaalsContact OD1-N 3.1Å; D88-T90 PolarHBondContact OD1-OG1 3.34Å; D88-T90 PolarHBondContact OD2-OG1 2.9Å
91T93.4Very high97Very high72 Ų7230.5 Ų30.544%0.44216%0.158SC..THydrogen-bonded Turntrans-116.4-7.2-178.8590000113.3D88 V89 R93D88-T91 PolarHBondContact O-N 3.47Å; D88-T91 VanDerWaalsContact O-N 3.08Å; D88-T91 PolarHBondContact O-OG1 3.17Å; D88-T91 WeakPolarHBondContact OD2-CG2 3.35Å; D88-T91 PolarHBondContact OD2-OG1 2.66Å; V89-T91 VanDerWaalsContact C-N 3.29Å; V89-T91 PolarHBondContact O-N 2.72Å; T91-R93 PolarHBondContact O-N 2.95Å
92S93.9Very high97Very high85 Ų8527.2 Ų27.259%0.59415%0.146SC*.THydrogen-bonded Turntrans51.432.6-171.6-60.40000113.3E87 D88E87-S92 WeakPolarHBondContact OE1-CA 3.41Å; D88-S92 WeakPolarHBondContact O-CA 3.33Å; D88-S92 PolarHBondContact O-N 3.2Å
93R95.5Very high97Very high143 Ų14329.9 Ų29.954%0.5416%0.158SC..EExtended strand (participates in β ladder)trans-108.2143.1179.6-68.6-170.7-178.3-1572.5111.2E87 D88 T91 I95E87-R93 CarbonylContact C-O 3.6Å; E87-R93 WeakPolarHBondContact CA-O 3.39Å; D88-R93 PolarHBondContact N-O 3.48Å; T91-R93 PolarHBondContact O-N 2.95Å; R93-I95 PolarHBondContact O-N 3.3Å
94I97.9Very high97Very high14 Ų1435.8 Ų35.87%0.07219%0.189CC..EExtended strand (participates in β ladder)trans-71.7120.3168.3-58.8171.4000108.5D46 L52 V85 G96D46-I94 HydrophobicContact CB-CD1 3.72Å; L52-I94 HydrophobicContact CD2-CG2 3.67Å; V85-I94 HydrophobicContact CB-CD1 4.42Å; V85-I94 HydrophobicContact CB-CG1 4.4Å; V85-I94 HydrophobicContact CB-CG2 3.96Å; V85-I94 HydrophobicContact CG1-CD1 4.23Å; V85-I94 HydrophobicContact CG1-CG2 4.25Å; V85-I94 HydrophobicContact CG2-CD1 4.49Å; V85-I94 HydrophobicContact CG2-CG1 4.44Å; I94-G96 WeakPolarHBondContact CG2-O 3.43Å
95I97Very high96.9Very high1 Ų138.2 Ų38.21%0.00520%0.2CC..EExtended strand (participates in β ladder)trans-111.9-7.8-179.660.1160.5000112.7V35 L86 D88 R93 D122 F125 F130V35-I95 HydrophobicContact CG1-CD1 3.75Å; L86-I95 HydrophobicContact CB-CG1 4.31Å; L86-I95 HydrophobicContact CD2-CD1 3.84Å; L86-I95 HydrophobicContact CD2-CG1 3.97Å; L86-I95 HydrophobicContact CG-CD1 4.17Å; L86-I95 HydrophobicContact CG-CG1 4Å; L86-I95 VanDerWaalsContact O-CG1 3.26Å; L86-I95 WeakPolarHBondContact O-CG1 3.47Å; L86-I95 PolarHBondContact O-N 2.9Å; D88-I95 HydrophobicContact CB-CD1 4.14Å; D88-I95 HydrophobicContact CB-CG1 4.41Å; D88-I95 HydrophobicContact CB-CG2 3.89Å; R93-I95 PolarHBondContact O-N 3.3Å; I95-D122 WeakPolarHBondContact O-CB 3.41Å; I95-D122 PolarHBondContact O-N 3.37Å; I95-F125 HydrophobicContact CB-CD2 3.95Å; I95-F125 HydrophobicContact CB-CE2 4.06Å; I95-F125 HydrophobicContact CB-CG 4.2Å; I95-F125 HydrophobicContact CB-CZ 4.42Å; I95-F125 HydrophobicContact CD1-CD1 4.11Å; I95-F125 HydrophobicContact CD1-CE1 4.44Å; I95-F125 HydrophobicContact CD1-CG 4.33Å; I95-F125 HydrophobicContact CG2-CD1 4.49Å; I95-F125 HydrophobicContact CG2-CD2 3.93Å; I95-F125 HydrophobicContact CG2-CE1 4.12Å; I95-F125 HydrophobicContact CG2-CE2 3.49Å; I95-F125 VanDerWaalsContact CG2-CE2 3.49Å; I95-F125 HydrophobicContact CG2-CG 4.39Å; I95-F125 HydrophobicContact CG2-CZ 3.6Å; I95-F130 HydrophobicContact CD1-CD2 4.26Å; I95-F130 HydrophobicContact CD1-CE2 3.95Å; I95-F130 HydrophobicContact CD1-CZ 4.27Å
96G98.3Very high96.9Very high0 Ų047.4 Ų47.40%024%0.24CC..EExtended strand (participates in β ladder)trans-164.1160.8174.300000111.7V85 L86 I94 I120V85-G96 WeakPolarHBondContact CA-O 3.46Å; L86-G96 PolarHBondContact N-O 3.47Å; L86-G96 PolarHBondContact O-N 3.34Å; I94-G96 WeakPolarHBondContact CG2-O 3.43Å; G96-I120 CarbonylContact C-O 3.45Å; G96-I120 WeakPolarHBondContact CA-O 3.35Å
97A98.9Very high97Very high0 Ų052.1 Ų52.10%026%0.264CS..EExtended strand (participates in β ladder)trans-157.4157.6175.700000111.4Y49 L52 V84 V85 I120Y49-A97 HydrophobicContact CD2-CB 4.15Å; Y49-A97 HydrophobicContact CE2-CB 3.39Å; L52-A97 HydrophobicContact CD2-CB 4.03Å; V84-A97 CarbonylContact O-C 3.57Å; V84-A97 VanDerWaalsContact O-CA 3.23Å; V84-A97 WeakPolarHBondContact O-CA 3.43Å; V85-A97 HydrophobicContact CG1-CB 4.21Å; A97-I120 HydrophobicContact CB-CG2 4.22Å; A97-I120 PolarHBondContact N-O 3.04Å; A97-I120 PolarHBondContact O-N 2.77Å
98A98.9Very high97Very high0 Ų056.2 Ų56.20%028%0.283CS..EExtended strand (participates in β ladder)trans-155.8151.2169.300000109.4V84 V119 L134 L138V84-A98 PolarHBondContact N-O 2.65Å; V84-A98 PolarHBondContact O-N 3.26Å; A98-V119 HydrophobicContact CB-CB 4.4Å; A98-V119 HydrophobicContact CB-CG1 4.39Å; A98-V119 HydrophobicContact CB-CG2 3.98Å; A98-L134 HydrophobicContact CB-CB 3.98Å; A98-L138 HydrophobicContact CB-CD1 3.52Å; A98-L138 HydrophobicContact CB-CG 4.29Å
99T98.9Very high97.2Very high7 Ų765.1 Ų65.14%0.04333%0.325CS..EExtended strand (participates in β ladder)trans-112.3133.6-178.7-58.60000110.1F82 I83 I116 E117 L138F82-T99 WeakPolarHBondContact O-CA 3.36Å; I83-T99 HydrophobicContact CG1-CG2 3.99Å; T99-I116 CarbonylContact O-C 3.58Å; T99-I116 WeakPolarHBondContact O-CA 3.47Å; T99-E117 PolarHBondContact N-O 2.9Å; T99-E117 PolarHBondContact O-N 3.29Å; T99-L138 VanDerWaalsContact C-CD1 3.46Å; T99-L138 WeakPolarHBondContact O-CD1 3.03Å
100L98.9Very high97.4Very high0 Ų066.5 Ų66.50%034%0.336CS..EExtended strand (participates in β ladder)trans-107123.5159.9172.476.2000108.7F82 I102 H115 I116 L138 I141 I150F82-L100 HydrophobicContact CB-CB 4.15Å; F82-L100 HydrophobicContact CD2-CD2 4.2Å; F82-L100 HydrophobicContact CD2-CG 4.45Å; F82-L100 PolarHBondContact N-O 2.77Å; F82-L100 PolarHBondContact O-N 2.91Å; L100-I102 HydrophobicContact CD2-CD1 4.19Å; L100-I102 HydrophobicContact CD2-CG1 4.13Å; L100-I102 HydrophobicContact CG-CG1 4.15Å; L100-H115 CarbonylContact C-O 3.57Å; L100-H115 WeakPolarHBondContact CA-O 3.48Å; L100-I116 HydrophobicContact CD1-CG1 4.37Å; L100-L138 HydrophobicContact CB-CB 4.22Å; L100-L138 HydrophobicContact CB-CD1 4.15Å; L100-L138 HydrophobicContact CB-CD2 3.83Å; L100-L138 HydrophobicContact CB-CG 4.27Å; L100-I141 HydrophobicContact CD2-CB 3.97Å; L100-I141 HydrophobicContact CD2-CG2 3.6Å; L100-I150 HydrophobicContact CD1-CG2 4.46Å
101F98.8Very high97.7Very high62 Ų6263.9 Ų63.927%0.27232%0.321SS..EExtended strand (participates in β ladder)trans-103.9128.8168.7168.7-113.8000109.6T80 Y81 E103 G114 H115T80-F101 HydrophobicContact CG2-CD2 3.81Å; T80-F101 HydrophobicContact CG2-CE2 3.48Å; T80-F101 VanDerWaalsContact CG2-CE2 3.48Å; T80-F101 CarbonylContact O-C 3.6Å; T80-F101 WeakPolarHBondContact O-CA 3.43Å; Y81-F101 HydrophobicContact CD1-CD2 4.01Å; Y81-F101 AromaticContact CE1-CD2 3.59Å; Y81-F101 HydrophobicContact CE1-CD2 3.59Å; Y81-F101 HydrophobicContact CE1-CE2 4.11Å; Y81-F101 HydrophobicContact CE1-CG 4.46Å; Y81-F101 AromaticContact CZ-CD2 3.94Å; Y81-F101 AromaticContact CZ-CE2 3.99Å; F101-E103 HydrophobicContact CE1-CB 3.91Å; F101-E103 HydrophobicContact CE1-CG 4.4Å; F101-E103 HydrophobicContact CZ-CB 4.36Å; F101-G114 CarbonylContact O-C 3.57Å; F101-G114 WeakPolarHBondContact O-CA 3.31Å; F101-H115 HydrophobicContact CB-CB 4.43Å; F101-H115 HydrophobicContact CD1-CB 4.32Å; F101-H115 AromaticContact CD1-CD2 3.61Å; F101-H115 PolarHBondContact N-O 2.87Å; F101-H115 PolarHBondContact O-N 3.43Å
102I98.8Very high97.9Very high3 Ų363.1 Ų63.12%0.01531%0.311CS..EExtended strand (participates in β ladder)trans-104.9116.6178.4-60.3-169.7000109.9T80 F82 L100 K112 R113 M145T80-I102 PolarHBondContact O-N 2.56Å; F82-I102 HydrophobicContact CD2-CD1 4.08Å; F82-I102 HydrophobicContact CD2-CG1 4.15Å; F82-I102 HydrophobicContact CE2-CD1 3.41Å; F82-I102 VanDerWaalsContact CE2-CD1 3.41Å; F82-I102 HydrophobicContact CE2-CG1 3.8Å; F82-I102 HydrophobicContact CZ-CD1 4.15Å; L100-I102 HydrophobicContact CD2-CD1 4.19Å; L100-I102 HydrophobicContact CD2-CG1 4.13Å; L100-I102 HydrophobicContact CG-CG1 4.15Å; I102-K112 HydrophobicContact CG2-CB 3.76Å; I102-K112 HydrophobicContact CG2-CD 3.91Å; I102-K112 HydrophobicContact CG2-CG 4.26Å; I102-R113 WeakPolarHBondContact CA-O 3.49Å; I102-M145 HydrophobicContact CD1-CB 3.48Å; I102-M145 VanDerWaalsContact CD1-CB 3.48Å; I102-M145 HydrophobicContact CD1-CG 3.66Å
103E98.7Very high98.2Very high59 Ų5962.1 Ų62.128%0.27629%0.294SS..EExtended strand (participates in β ladder)trans-97.5125177.4-170.9-170.717900110.6F101 K105 K112 R113 H115F101-E103 HydrophobicContact CE1-CB 3.91Å; F101-E103 HydrophobicContact CE1-CG 4.4Å; F101-E103 HydrophobicContact CZ-CB 4.36Å; E103-K105 HydrophobicContact CG-CD 4.43Å; E103-K105 WeakPolarHBondContact OE1-CE 3.44Å; E103-K105 IonicContact OE1-NZ 2.91Å; E103-K105 PolarHBondContact OE1-NZ 2.84Å; E103-K105 WeakPolarHBondContact OE2-CE 3.45Å; E103-K105 IonicContact OE2-NZ 3.18Å; E103-K105 PolarHBondContact OE2-NZ 2.92Å; E103-K112 CarbonylContact O-C 3.6Å; E103-K112 WeakPolarHBondContact O-CA 3.35Å; E103-R113 PolarHBondContact N-O 2.9Å; E103-R113 PolarHBondContact O-N 2.93Å; E103-H115 IonicContact OE2-CE1 3.18Å; E103-H115 IonicContact OE2-NE2 3.98Å; E103-H115 PolarHBondContact OE2-NE2 2.92Å
104L98.5Very high98.3Very high132 Ų13255.3 Ų55.369%0.69127%0.269SS*.EExtended strand (participates in β ladder)trans-75.2139.6172.4-57.7-177.3000110.7K112L104-K112 HydrophobicContact CD2-CD 4.14Å; L104-K112 HydrophobicContact CD2-CG 3.84Å
105K98.3Very high98.4Very high50 Ų5056 Ų5622%0.21727%0.272CS..  trans-129.8146-177.7-65.7-62.5-167.8-177.50110.3E103 I107 C110 S111 R113E103-K105 HydrophobicContact CG-CD 4.43Å; E103-K105 WeakPolarHBondContact OE1-CE 3.44Å; E103-K105 IonicContact OE1-NZ 2.91Å; E103-K105 PolarHBondContact OE1-NZ 2.84Å; E103-K105 WeakPolarHBondContact OE2-CE 3.45Å; E103-K105 IonicContact OE2-NZ 3.18Å; E103-K105 PolarHBondContact OE2-NZ 2.92Å; K105-I107 HydrophobicContact CB-CG1 3.79Å; K105-I107 HydrophobicContact CD-CG1 4.34Å; K105-I107 HydrophobicContact CG-CG1 4.2Å; K105-C110 CarbonylContact O-C 3.1Å; K105-C110 WeakPolarHBondContact O-CA 3.39Å; K105-S111 WeakPolarHBondContact CB-O 3.36Å; K105-S111 PolarHBondContact N-O 2.79Å; K105-S111 PolarHBondContact O-N 2.66Å; K105-R113 HydrophobicContact CG-CB 4.47Å
106F98.7Very high98.5Very high193 Ų19356.2 Ų56.285%0.84627%0.273SS*.SBendtrans-78.3-34163.2-70.8-62.8000112.3C110F106-C110 PolarHBondContact O-N 2.99Å
107I98.5Very high98.5Very high99 Ų9960 Ų6051%0.50829%0.291SS..Hα-helixtrans-63.2160.6175.860.4166.4000111.4K105 Q109 S111K105-I107 HydrophobicContact CB-CG1 3.79Å; K105-I107 HydrophobicContact CD-CG1 4.34Å; K105-I107 HydrophobicContact CG-CG1 4.2Å; I107-Q109 VanDerWaalsContact C-N 3.29Å; I107-Q109 PolarHBondContact O-N 3.09Å; I107-S111 PolarHBondContact O-N 2.79Å
108H97.4Very high98.5Very high110 Ų11063.4 Ų63.451%0.50931%0.309SS..Hα-helixtrans55.841.2-176-57-76.9000113S111 Y148H108-S111 WeakPolarHBondContact O-CB 3.24Å; H108-Y148 HydrophobicContact CB-CD1 4.3Å; H108-Y148 HydrophobicContact CB-CG 4.38Å; H108-Y148 AromaticContact CD2-CD2 3.9Å; H108-Y148 AromaticContact CD2-CE1 3.63Å; H108-Y148 AromaticContact CD2-CE2 3.39Å; H108-Y148 WeakPolarHBondContact CD2-CE2 3.3Å; H108-Y148 AromaticContact CD2-CZ 3.27Å; H108-Y148 AromaticContact CE1-CE2 3.93Å; H108-Y148 AromaticContact NE2-CE2 3.33Å; H108-Y148 VanDerWaalsContact NE2-CE2 3.33Å; H108-Y148 WeakPolarHBondContact NE2-CE2 3.25Å; H108-Y148 AromaticContact NE2-CZ 3.54Å
109Q97.4Very high98.4Very high193 Ų19364.7 Ų64.790%0.90232%0.316SS*.Hα-helixtrans62.455.5178.3-51.1172.430.800112.9I107 S111I107-Q109 VanDerWaalsContact C-N 3.29Å; I107-Q109 PolarHBondContact O-N 3.09Å; Q109-S111 VanDerWaalsContact C-N 3.27Å; Q109-S111 PolarHBondContact O-N 3.25Å
110C97.3Very high98.4Very high94 Ų9464.7 Ų64.764%0.63532%0.316SS*.Hα-helixtrans58.634.3179.9-63.20000114.2K105 F106K105-C110 CarbonylContact O-C 3.1Å; K105-C110 WeakPolarHBondContact O-CA 3.39Å; F106-C110 PolarHBondContact O-N 2.99Å
111S97.8Very high98.4Very high24 Ų2465.4 Ų65.417%0.16832%0.32CS..  trans-80.1-172.4-174.2-169.70000113K105 I107 H108 Q109K105-S111 WeakPolarHBondContact CB-O 3.36Å; K105-S111 PolarHBondContact N-O 2.79Å; K105-S111 PolarHBondContact O-N 2.66Å; I107-S111 PolarHBondContact O-N 2.79Å; H108-S111 WeakPolarHBondContact O-CB 3.24Å; Q109-S111 VanDerWaalsContact C-N 3.27Å; Q109-S111 PolarHBondContact O-N 3.25Å
112K98.6Very high98.3Very high56 Ų5662.9 Ų62.924%0.24331%0.31CS..EExtended strand (participates in β ladder)trans-123.1146.4-179-52.8-177-170.4170.30110.4I102 E103 L104 M145 C147 Y148I102-K112 HydrophobicContact CG2-CB 3.76Å; I102-K112 HydrophobicContact CG2-CD 3.91Å; I102-K112 HydrophobicContact CG2-CG 4.26Å; E103-K112 CarbonylContact O-C 3.6Å; E103-K112 WeakPolarHBondContact O-CA 3.35Å; L104-K112 HydrophobicContact CD2-CD 4.14Å; L104-K112 HydrophobicContact CD2-CG 3.84Å; K112-M145 WeakPolarHBondContact CD-O 3.4Å; K112-M145 PolarHBondContact NZ-O 2.74Å; K112-C147 CarbonylContact O-C 3.52Å; K112-C147 WeakPolarHBondContact O-CA 3.28Å; K112-Y148 WeakPolarHBondContact O-CD1 3.43Å; K112-Y148 PolarHBondContact O-N 2.94Å
113R98.7Very high98.1Very high64 Ų6466 Ų6624%0.24233%0.332CS..EExtended strand (participates in β ladder)trans-120.5131172.5178.7178.8179.1174.3-2.8109.4I102 E103 K105 H115 Y148 K149 S151I102-R113 WeakPolarHBondContact CA-O 3.49Å; E103-R113 PolarHBondContact N-O 2.9Å; E103-R113 PolarHBondContact O-N 2.93Å; K105-R113 HydrophobicContact CG-CB 4.47Å; R113-H115 PolarHBondContact NE-CE1 2.9Å; R113-Y148 HydrophobicContact CB-CE1 3.98Å; R113-K149 HydrophobicContact CG-CG 4.04Å; R113-K149 VanDerWaalsContact CZ-CE 3.48Å; R113-S151 VanDerWaalsContact CZ-OG 3.3Å; R113-S151 PolarHBondContact NE-OG 3.17Å; R113-S151 VanDerWaalsContact NH2-CB 3.33Å; R113-S151 PolarHBondContact NH2-OG 3.15Å
114G98.9Very high97.9Very high0 Ų070.6 Ų70.60%035%0.347CS..EExtended strand (participates in β ladder)trans-87.7146.7171.300000112.2F101 K149 I150 S151F101-G114 CarbonylContact O-C 3.57Å; F101-G114 WeakPolarHBondContact O-CA 3.31Å; G114-K149 PolarHBondContact N-O 3.02Å; G114-I150 CarbonylContact O-C 3.53Å; G114-I150 VanDerWaalsContact O-CA 3.25Å; G114-I150 WeakPolarHBondContact O-CA 3.3Å; G114-S151 PolarHBondContact O-N 2.93Å
115H98.8Very high97.6Very high30 Ų3065.3 Ų65.314%0.13932%0.318CS..EExtended strand (participates in β ladder)trans-127.8124.1170.5-56.6-90.2000108.3L100 F101 E103 R113 S151L100-H115 CarbonylContact C-O 3.57Å; L100-H115 WeakPolarHBondContact CA-O 3.48Å; F101-H115 HydrophobicContact CB-CB 4.43Å; F101-H115 HydrophobicContact CD1-CB 4.32Å; F101-H115 AromaticContact CD1-CD2 3.61Å; F101-H115 PolarHBondContact N-O 2.87Å; F101-H115 PolarHBondContact O-N 3.43Å; E103-H115 IonicContact OE2-CE1 3.18Å; E103-H115 IonicContact OE2-NE2 3.98Å; E103-H115 PolarHBondContact OE2-NE2 2.92Å; R113-H115 PolarHBondContact NE-CE1 2.9Å; H115-S151 CarbonylContact C-O 3.55Å; H115-S151 VanDerWaalsContact CA-O 3.31Å; H115-S151 WeakPolarHBondContact CA-O 3.44Å; H115-S151 PolarHBondContact ND1-OG 3.07Å
116I98.8Very high97.3Very high4 Ų469.2 Ų69.22%0.02133%0.331CS..EExtended strand (participates in β ladder)trans-91.3122.9174.4-67.9177.9000108.3T99 L100 V119 V135 L138 V139 I150 S151 L152 F167T99-I116 CarbonylContact O-C 3.58Å; T99-I116 WeakPolarHBondContact O-CA 3.47Å; L100-I116 HydrophobicContact CD1-CG1 4.37Å; I116-V119 HydrophobicContact CG2-CG2 3.44Å; I116-V119 VanDerWaalsContact CG2-CG2 3.44Å; I116-V135 HydrophobicContact CD1-CG1 4.14Å; I116-L138 HydrophobicContact CB-CD1 4.42Å; I116-L138 HydrophobicContact CD1-CB 3.9Å; I116-L138 HydrophobicContact CD1-CD1 4.31Å; I116-L138 HydrophobicContact CG1-CB 4.07Å; I116-L138 HydrophobicContact CG1-CD1 3.94Å; I116-L138 HydrophobicContact CG2-CD1 3.93Å; I116-V139 HydrophobicContact CD1-CG2 4.29Å; I116-I150 HydrophobicContact CD1-CG2 3.92Å; I116-I150 HydrophobicContact CG1-CG2 3.74Å; I116-S151 PolarHBondContact N-O 3.46Å; I116-L152 HydrophobicContact CB-CB 4.08Å; I116-L152 HydrophobicContact CB-CD2 4.12Å; I116-L152 HydrophobicContact CD1-CD2 4.29Å; I116-L152 HydrophobicContact CG2-CD2 4.33Å; I116-L152 WeakPolarHBondContact O-CB 3.5Å; I116-F167 HydrophobicContact CD1-CE2 4.38Å; I116-F167 HydrophobicContact CD1-CZ 3.76Å
117E98.7Very high96.8Very high80 Ų8063.6 Ų63.637%0.37433%0.328SS..EExtended strand (participates in β ladder)trans-128.2163.8-177.1-61.4-61.2160.400110.6T99 V119T99-E117 PolarHBondContact N-O 2.9Å; T99-E117 PolarHBondContact O-N 3.29Å; E117-V119 VanDerWaalsContact C-N 3.3Å; E117-V119 PolarHBondContact O-N 2.79Å; E117-V119 VanDerWaalsContact O-N 3.11Å
118D98.4Very high96.4Very high72 Ų7260 Ų6039%0.38531%0.309SS..EExtended strand (participates in β ladder)trans51.338.7167.4-57.3-33.6000116L53 L56 I120L53-D118 HydrophobicContact CD2-CB 4.21Å; L56-D118 HydrophobicContact CD2-CB 4.28Å; D118-I120 PolarHBondContact O-N 2.86Å
119V98.6Very high96.1Very high26 Ų2656.6 Ų56.616%0.15830%0.295CS..EExtended strand (participates in β ladder)trans-72.7113.9178.7-173.50000110.5A98 I116 E117 V135A98-V119 HydrophobicContact CB-CB 4.4Å; A98-V119 HydrophobicContact CB-CG1 4.39Å; A98-V119 HydrophobicContact CB-CG2 3.98Å; I116-V119 HydrophobicContact CG2-CG2 3.44Å; I116-V119 VanDerWaalsContact CG2-CG2 3.44Å; E117-V119 VanDerWaalsContact C-N 3.3Å; E117-V119 PolarHBondContact O-N 2.79Å; E117-V119 VanDerWaalsContact O-N 3.11Å; V119-V135 HydrophobicContact CG1-CG2 4.21Å; V119-V135 HydrophobicContact CG2-CG2 4.37Å
120I98.3Very high96Very high8 Ų847.5 Ų47.54%0.04125%0.252CS..EExtended strand (participates in β ladder)trans-141.3138.9-179.9-173.857.9000111.9L52 L53 Q55 L56 G96 A97 D118L52-I120 HydrophobicContact CD1-CG1 4Å; L52-I120 HydrophobicContact CD1-CG2 4.41Å; L52-I120 HydrophobicContact CD2-CG2 3.95Å; L52-I120 HydrophobicContact CG-CG1 4.18Å; L52-I120 HydrophobicContact CG-CG2 3.78Å; L53-I120 HydrophobicContact CD2-CG2 4.22Å; Q55-I120 HydrophobicContact CB-CD1 4.06Å; Q55-I120 HydrophobicContact CB-CG1 4.37Å; L56-I120 HydrophobicContact CB-CB 4.17Å; L56-I120 HydrophobicContact CB-CD1 3.99Å; L56-I120 HydrophobicContact CB-CG1 4.09Å; L56-I120 HydrophobicContact CD2-CB 4.41Å; G96-I120 CarbonylContact C-O 3.45Å; G96-I120 WeakPolarHBondContact CA-O 3.35Å; A97-I120 HydrophobicContact CB-CG2 4.22Å; A97-I120 PolarHBondContact N-O 3.04Å; A97-I120 PolarHBondContact O-N 2.77Å; D118-I120 PolarHBondContact O-N 2.86Å
121V97.7Very high95.9Very high14 Ų1443.6 Ų43.69%0.08523%0.228CC..EExtended strand (participates in β ladder)trans-123.2134.7166.8178.50000107.2S123 F125 R126 F130 L134V121-S123 PolarHBondContact O-N 2.99Å; V121-F125 HydrophobicContact CG1-CB 4.05Å; V121-R126 HydrophobicContact CB-CG 4.28Å; V121-R126 HydrophobicContact CG1-CG 4.26Å; V121-R126 PolarHBondContact O-NE 2.86Å; V121-R126 PolarHBondContact O-NH2 3.37Å; V121-F130 HydrophobicContact CG1-CB 4.18Å; V121-F130 HydrophobicContact CG1-CD2 4.44Å; V121-F130 HydrophobicContact CG2-CB 4.07Å; V121-L134 HydrophobicContact CG2-CD1 4.17Å
122D97.1Very high95.8Very high10 Ų1044.5 Ų44.55%0.05323%0.228CC..  trans-54.1132.4176.2179.4-67.1000109.1L52 Q55 I95 R124 F125 R126L52-D122 HydrophobicContact CD1-CB 3.79Å; Q55-D122 PolarHBondContact NE2-OD2 3.33Å; I95-D122 WeakPolarHBondContact O-CB 3.41Å; I95-D122 PolarHBondContact O-N 3.37Å; D122-R124 VanDerWaalsContact CG-NH2 3.34Å; D122-R124 PolarHBondContact O-N 3.1Å; D122-R124 VanDerWaalsContact OD1-CB 3.31Å; D122-R124 WeakPolarHBondContact OD1-CB 3.25Å; D122-R124 WeakPolarHBondContact OD1-CG 3.38Å; D122-R124 IonicContact OD1-CZ 3.57Å; D122-R124 PolarHBondContact OD1-N 3.31Å; D122-R124 IonicContact OD1-NE 3.5Å; D122-R124 PolarHBondContact OD1-NE 3.04Å; D122-R124 IonicContact OD1-NH2 2.79Å; D122-R124 PolarHBondContact OD1-NH2 2.73Å; D122-R124 IonicContact OD2-CZ 3.39Å; D122-R124 IonicContact OD2-NE 2.66Å; D122-R124 IonicContact OD2-NH2 3.17Å; D122-R124 PolarHBondContact OD2-NH2 2.93Å; D122-F125 HydrophobicContact CB-CD2 3.82Å; D122-F125 HydrophobicContact CB-CE2 4.37Å; D122-F125 PolarHBondContact O-N 3.5Å; D122-R126 PolarHBondContact O-N 3.37Å
123S96.1Very high95.7Very high68 Ų6841.9 Ų41.948%0.47622%0.216SC..G310 helixtrans-48.5-33.6-174.556.80000114.2Q55 V121 F125Q55-S123 PolarHBondContact OE1-OG 2.91Å; V121-S123 PolarHBondContact O-N 2.99Å; S123-F125 PolarHBondContact O-N 3.16Å
124R93.4Very high95.7Very high155 Ų15538.8 Ų38.859%0.58520%0.204SC*.G310 helixtrans-70.4-16.7-180-60.8168.4-69.1164.90.5113.8D122D122-R124 VanDerWaalsContact CG-NH2 3.34Å; D122-R124 PolarHBondContact O-N 3.1Å; D122-R124 VanDerWaalsContact OD1-CB 3.31Å; D122-R124 WeakPolarHBondContact OD1-CB 3.25Å; D122-R124 WeakPolarHBondContact OD1-CG 3.38Å; D122-R124 IonicContact OD1-CZ 3.57Å; D122-R124 PolarHBondContact OD1-N 3.31Å; D122-R124 IonicContact OD1-NE 3.5Å; D122-R124 PolarHBondContact OD1-NE 3.04Å; D122-R124 IonicContact OD1-NH2 2.79Å; D122-R124 PolarHBondContact OD1-NH2 2.73Å; D122-R124 IonicContact OD2-CZ 3.39Å; D122-R124 IonicContact OD2-NE 2.66Å; D122-R124 IonicContact OD2-NH2 3.17Å; D122-R124 PolarHBondContact OD2-NH2 2.93Å
125F92.5Very high95.7Very high21 Ų2138.8 Ų38.89%0.09220%0.204CC..G310 helixtrans-118.17-175-55.6-92.3000112.6V35 I95 V121 D122 S123 M128 F130V35-F125 HydrophobicContact CG1-CD1 4.32Å; V35-F125 HydrophobicContact CG1-CE1 4.27Å; V35-F125 HydrophobicContact CG2-CD1 3.85Å; V35-F125 HydrophobicContact CG2-CE1 3.59Å; I95-F125 HydrophobicContact CB-CD2 3.95Å; I95-F125 HydrophobicContact CB-CE2 4.06Å; I95-F125 HydrophobicContact CB-CG 4.2Å; I95-F125 HydrophobicContact CB-CZ 4.42Å; I95-F125 HydrophobicContact CD1-CD1 4.11Å; I95-F125 HydrophobicContact CD1-CE1 4.44Å; I95-F125 HydrophobicContact CD1-CG 4.33Å; I95-F125 HydrophobicContact CG2-CD1 4.49Å; I95-F125 HydrophobicContact CG2-CD2 3.93Å; I95-F125 HydrophobicContact CG2-CE1 4.12Å; I95-F125 HydrophobicContact CG2-CE2 3.49Å; I95-F125 VanDerWaalsContact CG2-CE2 3.49Å; I95-F125 HydrophobicContact CG2-CG 4.39Å; I95-F125 HydrophobicContact CG2-CZ 3.6Å; V121-F125 HydrophobicContact CG1-CB 4.05Å; D122-F125 HydrophobicContact CB-CD2 3.82Å; D122-F125 HydrophobicContact CB-CE2 4.37Å; D122-F125 PolarHBondContact O-N 3.5Å; S123-F125 PolarHBondContact O-N 3.16Å; F125-M128 HydrophobicContact CB-SD 4.37Å; F125-M128 HydrophobicContact CD1-SD 4.41Å; F125-M128 WeakPolarHBondContact O-CB 3.23Å; F125-F130 HydrophobicContact CB-CD2 3.94Å; F125-F130 HydrophobicContact CB-CE2 4.01Å; F125-F130 HydrophobicContact CD1-CE2 4.33Å
126R91.8Very high95.6Very high132 Ų13237.9 Ų37.950%0.49820%0.2SC..THydrogen-bonded Turntrans-68.1153.3176.2-67.1179-173171.5-0110.7V121 D122 M128V121-R126 HydrophobicContact CB-CG 4.28Å; V121-R126 HydrophobicContact CG1-CG 4.26Å; V121-R126 PolarHBondContact O-NE 2.86Å; V121-R126 PolarHBondContact O-NH2 3.37Å; D122-R126 PolarHBondContact O-N 3.37Å; R126-M128 PolarHBondContact O-N 2.95Å
127G88.6Confident95.6Very high75 Ų7537.7 Ų37.777%0.77320%0.199SC*.THydrogen-bonded Turntrans80.7-6.5-175.400000114.7N129G127-N129 VanDerWaalsContact C-N 3.32Å; G127-N129 PolarHBondContact O-N 3.26Å
128M89.6Confident95.6Very high24 Ų2433.9 Ų33.912%0.11818%0.182CC..SBendtrans-92.422.5177.8-55.9179.671.800113.3M28 N32 V35 F125 R126 F130M28-M128 WeakPolarHBondContact CG-O 3.33Å; N32-M128 HydrophobicContact CB-CE 4.17Å; V35-M128 HydrophobicContact CG2-CE 4.4Å; F125-M128 HydrophobicContact CB-SD 4.37Å; F125-M128 HydrophobicContact CD1-SD 4.41Å; F125-M128 WeakPolarHBondContact O-CB 3.23Å; R126-M128 PolarHBondContact O-N 2.95Å; M128-F130 HydrophobicContact CB-CD2 3.82Å; M128-F130 HydrophobicContact CB-CE2 3.71Å; M128-F130 HydrophobicContact CB-CG 4.45Å; M128-F130 HydrophobicContact CB-CZ 4.28Å; M128-F130 HydrophobicContact CE-CE2 4.13Å; M128-F130 HydrophobicContact CE-CZ 4.25Å; M128-F130 HydrophobicContact CG-CE2 4.38Å; M128-F130 PolarHBondContact O-N 3.25Å; M128-F130 HydrophobicContact SD-CE2 3.84Å
129N91.2Very high95.6Very high38 Ų3832.3 Ų32.320%0.20318%0.175CC..SBendtrans62.15.1178.7-154.534.8000116.7H24 G127 G131 R132 L133H24-N129 PolarHBondContact ND1-ND2 3.32Å; G127-N129 VanDerWaalsContact C-N 3.32Å; G127-N129 PolarHBondContact O-N 3.26Å; N129-G131 VanDerWaalsContact C-N 3.33Å; N129-G131 PolarHBondContact O-N 3.24Å; N129-R132 PolarHBondContact O-N 2.9Å; N129-R132 VanDerWaalsContact O-N 3.17Å; N129-R132 VanDerWaalsContact OD1-CB 3.25Å; N129-R132 WeakPolarHBondContact OD1-CB 3.34Å; N129-R132 WeakPolarHBondContact OD1-CD 3.49Å; N129-L133 PolarHBondContact O-N 3.07Å; N129-L133 VanDerWaalsContact O-N 3.07Å
130F94.6Very high95.5Very high3 Ų334.8 Ų34.81%0.01318%0.184CC..Hα-helixtrans-60.9-36.5178.7-68.5-41.1000114.1M28 V35 P37 L86 I95 V121 F125 M128 R132 L133 L134M28-F130 HydrophobicContact CE-CD1 3.73Å; M28-F130 HydrophobicContact CE-CE1 3.6Å; M28-F130 HydrophobicContact CG-CE1 4.43Å; M28-F130 HydrophobicContact SD-CD1 4.19Å; M28-F130 HydrophobicContact SD-CE1 3.52Å; M28-F130 VanDerWaalsContact SD-CE1 3.52Å; M28-F130 HydrophobicContact SD-CZ 4.3Å; V35-F130 HydrophobicContact CB-CZ 4.46Å; V35-F130 HydrophobicContact CG1-CE2 4.23Å; V35-F130 HydrophobicContact CG1-CZ 3.83Å; P37-F130 HydrophobicContact CB-CE1 3.85Å; P37-F130 HydrophobicContact CG-CE1 4.06Å; L86-F130 HydrophobicContact CD2-CB 3.58Å; L86-F130 HydrophobicContact CD2-CD1 3.36Å; L86-F130 HydrophobicContact CD2-CD2 4.06Å; L86-F130 HydrophobicContact CD2-CE1 4Å; L86-F130 HydrophobicContact CD2-CG 3.4Å; I95-F130 HydrophobicContact CD1-CD2 4.26Å; I95-F130 HydrophobicContact CD1-CE2 3.95Å; I95-F130 HydrophobicContact CD1-CZ 4.27Å; V121-F130 HydrophobicContact CG1-CB 4.18Å; V121-F130 HydrophobicContact CG1-CD2 4.44Å; V121-F130 HydrophobicContact CG2-CB 4.07Å; F125-F130 HydrophobicContact CB-CD2 3.94Å; F125-F130 HydrophobicContact CB-CE2 4.01Å; F125-F130 HydrophobicContact CD1-CE2 4.33Å; M128-F130 HydrophobicContact CB-CD2 3.82Å; M128-F130 HydrophobicContact CB-CE2 3.71Å; M128-F130 HydrophobicContact CB-CG 4.45Å; M128-F130 HydrophobicContact CB-CZ 4.28Å; M128-F130 HydrophobicContact CE-CE2 4.13Å; M128-F130 HydrophobicContact CE-CZ 4.25Å; M128-F130 HydrophobicContact CG-CE2 4.38Å; M128-F130 PolarHBondContact O-N 3.25Å; M128-F130 HydrophobicContact SD-CE2 3.84Å; F130-R132 VanDerWaalsContact C-N 3.31Å; F130-R132 PolarHBondContact O-N 3.33Å; F130-L133 HydrophobicContact CD1-CD2 4.48Å; F130-L133 WeakPolarHBondContact O-CB 3.41Å; F130-L133 PolarHBondContact O-N 3.08Å; F130-L134 WeakPolarHBondContact O-CG 3.47Å; F130-L134 PolarHBondContact O-N 2.68Å
131G96.3Very high95.5Very high11 Ų1134.4 Ų34.411%0.11318%0.182CC..Hα-helixtrans-61.3-42.5175.800000111.5N129 L133 L134 V135 F161N129-G131 VanDerWaalsContact C-N 3.33Å; N129-G131 PolarHBondContact O-N 3.24Å; G131-L133 VanDerWaalsContact C-N 3.33Å; G131-L134 PolarHBondContact O-N 3Å; G131-V135 WeakPolarHBondContact O-CG2 3.44Å; G131-V135 PolarHBondContact O-N 2.8Å; G131-F161 VanDerWaalsContact C-CZ 3.46Å
132R95.8Very high95.6Very high44 Ų4433.7 Ų33.717%0.16618%0.178CC..Hα-helixtrans-68.8-36.7178.9-163.2-175169.9-82.8-6110.9H24 N129 F130 L134 V135 D136 F161 K164H24-R132 VanDerWaalsContact CE1-C 3.42Å; H24-R132 PolarHBondContact CE1-NH1 3.25Å; H24-R132 PolarHBondContact CE1-O 2.73Å; H24-R132 PolarHBondContact NE2-NH1 2.99Å; H24-R132 VanDerWaalsContact NE2-NH1 3.12Å; N129-R132 PolarHBondContact O-N 2.9Å; N129-R132 VanDerWaalsContact O-N 3.17Å; N129-R132 VanDerWaalsContact OD1-CB 3.25Å; N129-R132 WeakPolarHBondContact OD1-CB 3.34Å; N129-R132 WeakPolarHBondContact OD1-CD 3.49Å; F130-R132 VanDerWaalsContact C-N 3.31Å; F130-R132 PolarHBondContact O-N 3.33Å; R132-L134 VanDerWaalsContact C-N 3.35Å; R132-V135 PolarHBondContact O-N 3.37Å; R132-D136 IonicContact CZ-OD2 3.65Å; R132-D136 IonicContact NE-OD2 3.58Å; R132-D136 IonicContact NH1-OD2 3.89Å; R132-D136 PolarHBondContact NH1-OD2 2.95Å; R132-D136 IonicContact NH2-OD2 3.75Å; R132-D136 PolarHBondContact NH2-OD2 3.36Å; R132-D136 WeakPolarHBondContact O-CB 3.01Å; R132-D136 PolarHBondContact O-N 2.91Å; R132-F161 HydrophobicContact CB-CE2 4.06Å; R132-F161 HydrophobicContact CB-CZ 4.45Å; R132-K164 PolarHBondContact NE-O 3.37Å; R132-K164 PolarHBondContact NH2-O 3.14Å
133L96Very high95.6Very high0 Ų041.3 Ų41.30%021%0.211CC..Hα-helixtrans-59.7-46.5174.517162.7000110.9L20 I21 H24 M28 I39 L86 N129 F130 G131 T137L20-L133 HydrophobicContact CD2-CD1 3.95Å; L20-L133 HydrophobicContact CG-CD1 4.04Å; I21-L133 HydrophobicContact CG1-CD1 4.11Å; I21-L133 HydrophobicContact CG1-CD2 4.17Å; H24-L133 HydrophobicContact CB-CB 4.23Å; H24-L133 HydrophobicContact CB-CD1 4.23Å; H24-L133 VanDerWaalsContact CE1-CA 3.43Å; H24-L133 WeakPolarHBondContact CE1-CA 3.44Å; H24-L133 PolarHBondContact CE1-N 3.26Å; H24-L133 VanDerWaalsContact CE1-N 3.33Å; H24-L133 WeakPolarHBondContact ND1-CA 3.38Å; H24-L133 PolarHBondContact ND1-N 3.39Å; M28-L133 HydrophobicContact CE-CD2 3.68Å; I39-L133 HydrophobicContact CD1-CD1 3.82Å; I39-L133 HydrophobicContact CD1-CD2 3.92Å; I39-L133 HydrophobicContact CD1-CG 3.74Å; L86-L133 HydrophobicContact CD1-CD2 4.07Å; N129-L133 PolarHBondContact O-N 3.07Å; N129-L133 VanDerWaalsContact O-N 3.07Å; F130-L133 HydrophobicContact CD1-CD2 4.48Å; F130-L133 WeakPolarHBondContact O-CB 3.41Å; F130-L133 PolarHBondContact O-N 3.08Å; G131-L133 VanDerWaalsContact C-N 3.33Å; L133-T137 WeakPolarHBondContact O-CB 3.41Å; L133-T137 PolarHBondContact O-N 2.86Å; L133-T137 PolarHBondContact O-OG1 3.02Å
134L98.1Very high95.7Very high0 Ų042.8 Ų42.80%021%0.21CC..Hα-helixtrans-59.8-50.1175.8-74163.4000111.4V84 L86 A98 V121 F130 G131 R132 D136 T137 L138V84-L134 HydrophobicContact CG1-CD2 4.04Å; L86-L134 HydrophobicContact CB-CD2 4.22Å; A98-L134 HydrophobicContact CB-CB 3.98Å; V121-L134 HydrophobicContact CG2-CD1 4.17Å; F130-L134 WeakPolarHBondContact O-CG 3.47Å; F130-L134 PolarHBondContact O-N 2.68Å; G131-L134 PolarHBondContact O-N 3Å; R132-L134 VanDerWaalsContact C-N 3.35Å; L134-D136 PolarHBondContact O-N 2.86Å; L134-T137 WeakPolarHBondContact O-CB 3.2Å; L134-T137 PolarHBondContact O-N 2.88Å; L134-L138 WeakPolarHBondContact O-CG 3.37Å; L134-L138 PolarHBondContact O-N 3.09Å
135V98.4Very high95.9Very high0 Ų036.6 Ų36.60%019%0.188CC..Hα-helixtrans-60.4-48.5178.8172.30000111.6I116 V119 G131 R132 T137 L138 V139 F161 Y162 F167I116-V135 HydrophobicContact CD1-CG1 4.14Å; V119-V135 HydrophobicContact CG1-CG2 4.21Å; V119-V135 HydrophobicContact CG2-CG2 4.37Å; G131-V135 WeakPolarHBondContact O-CG2 3.44Å; G131-V135 PolarHBondContact O-N 2.8Å; R132-V135 PolarHBondContact O-N 3.37Å; V135-T137 PolarHBondContact O-N 3.02Å; V135-L138 PolarHBondContact O-N 2.91Å; V135-L138 VanDerWaalsContact O-N 3.16Å; V135-V139 HydrophobicContact CG1-CG2 4.46Å; V135-V139 WeakPolarHBondContact O-CG2 3.35Å; V135-V139 PolarHBondContact O-N 2.85Å; V135-F161 HydrophobicContact CG2-CE1 4.05Å; V135-F161 HydrophobicContact CG2-CZ 4.23Å; V135-Y162 HydrophobicContact CG1-CD1 4.31Å; V135-Y162 HydrophobicContact CG2-CD1 4.27Å; V135-Y162 HydrophobicContact CG2-CE1 3.87Å; V135-F167 HydrophobicContact CG1-CE2 3.8Å
136D97.5Very high96.1Very high10 Ų1037.6 Ų37.65%0.05321%0.205CC..Hα-helixtrans-61.4-36.1178.8-75.1-1.9000110.6L20 H24 R132 L134 V139 H140 S165L20-D136 HydrophobicContact CD1-CB 4.14Å; L20-D136 HydrophobicContact CD2-CB 4.04Å; L20-D136 HydrophobicContact CG-CB 4.47Å; H24-D136 IonicContact CE1-OD2 3.7Å; H24-D136 PolarHBondContact CE1-OD2 2.83Å; H24-D136 IonicContact NE2-OD2 2.65Å; H24-D136 PolarHBondContact NE2-OD2 2.8Å; R132-D136 IonicContact CZ-OD2 3.65Å; R132-D136 IonicContact NE-OD2 3.58Å; R132-D136 IonicContact NH1-OD2 3.89Å; R132-D136 PolarHBondContact NH1-OD2 2.95Å; R132-D136 IonicContact NH2-OD2 3.75Å; R132-D136 PolarHBondContact NH2-OD2 3.36Å; R132-D136 WeakPolarHBondContact O-CB 3.01Å; R132-D136 PolarHBondContact O-N 2.91Å; L134-D136 PolarHBondContact O-N 2.86Å; D136-V139 PolarHBondContact O-N 2.92Å; D136-H140 PolarHBondContact O-N 2.85Å; D136-H140 PolarHBondContact O-ND1 2.57Å; D136-S165 WeakPolarHBondContact OD1-CB 3.21Å; D136-S165 PolarHBondContact OD1-OG 3.31Å
137T98.1Very high96.4Very high0 Ų032.2 Ų32.20%019%0.187CC..Hα-helixtrans-60.8-50.2174.8-55.60000110.6L12 I15 L20 I39 V84 L133 L134 V135 V139 H140 I141L12-T137 HydrophobicContact CD2-CG2 4.12Å; I15-T137 HydrophobicContact CD1-CG2 3.87Å; L20-T137 VanDerWaalsContact CD2-OG1 3.24Å; L20-T137 WeakPolarHBondContact CD2-OG1 3.48Å; I39-T137 WeakPolarHBondContact CD1-OG1 3.47Å; I39-T137 HydrophobicContact CG2-CG2 4.25Å; V84-T137 HydrophobicContact CG1-CG2 4.35Å; L133-T137 WeakPolarHBondContact O-CB 3.41Å; L133-T137 PolarHBondContact O-N 2.86Å; L133-T137 PolarHBondContact O-OG1 3.02Å; L134-T137 WeakPolarHBondContact O-CB 3.2Å; L134-T137 PolarHBondContact O-N 2.88Å; V135-T137 PolarHBondContact O-N 3.02Å; T137-V139 VanDerWaalsContact C-N 3.29Å; T137-V139 PolarHBondContact O-N 3.13Å; T137-H140 PolarHBondContact O-N 3.27Å; T137-H140 VanDerWaalsContact O-N 3.1Å; T137-I141 HydrophobicContact CG2-CD1 4.27Å; T137-I141 WeakPolarHBondContact O-CG1 3.39Å; T137-I141 PolarHBondContact O-N 3.45Å
138L98.7Very high96.9Very high0 Ų032 Ų320%016%0.163CC..Hα-helixtrans-63.1-35.3178.7-63.1-171.4000112.5V84 A98 T99 L100 I116 L134 V135 H140 I141 G142V84-L138 HydrophobicContact CB-CD2 4Å; V84-L138 HydrophobicContact CG2-CD2 3.53Å; A98-L138 HydrophobicContact CB-CD1 3.52Å; A98-L138 HydrophobicContact CB-CG 4.29Å; T99-L138 VanDerWaalsContact C-CD1 3.46Å; T99-L138 WeakPolarHBondContact O-CD1 3.03Å; L100-L138 HydrophobicContact CB-CB 4.22Å; L100-L138 HydrophobicContact CB-CD1 4.15Å; L100-L138 HydrophobicContact CB-CD2 3.83Å; L100-L138 HydrophobicContact CB-CG 4.27Å; I116-L138 HydrophobicContact CB-CD1 4.42Å; I116-L138 HydrophobicContact CD1-CB 3.9Å; I116-L138 HydrophobicContact CD1-CD1 4.31Å; I116-L138 HydrophobicContact CG1-CB 4.07Å; I116-L138 HydrophobicContact CG1-CD1 3.94Å; I116-L138 HydrophobicContact CG2-CD1 3.93Å; L134-L138 WeakPolarHBondContact O-CG 3.37Å; L134-L138 PolarHBondContact O-N 3.09Å; V135-L138 PolarHBondContact O-N 2.91Å; V135-L138 VanDerWaalsContact O-N 3.16Å; L138-H140 VanDerWaalsContact C-N 3.33Å; L138-H140 PolarHBondContact O-N 3.35Å; L138-I141 HydrophobicContact CD2-CD1 4.23Å; L138-I141 PolarHBondContact O-N 3.46Å; L138-G142 PolarHBondContact O-N 3.05Å
139V98.4Very high97.3Very high39 Ų3935 Ų3524%0.23618%0.176CC..Hα-helixtrans-61.8-42.5173.41710000111.2I116 V135 D136 T137 K143 I150 F167I116-V139 HydrophobicContact CD1-CG2 4.29Å; V135-V139 HydrophobicContact CG1-CG2 4.46Å; V135-V139 WeakPolarHBondContact O-CG2 3.35Å; V135-V139 PolarHBondContact O-N 2.85Å; D136-V139 PolarHBondContact O-N 2.92Å; T137-V139 VanDerWaalsContact C-N 3.29Å; T137-V139 PolarHBondContact O-N 3.13Å; V139-K143 WeakPolarHBondContact O-CB 3.4Å; V139-K143 PolarHBondContact O-N 2.97Å; V139-I150 HydrophobicContact CB-CD1 4.46Å; V139-I150 HydrophobicContact CG2-CD1 4.44Å; V139-F167 HydrophobicContact CG2-CE2 3.73Å; V139-F167 HydrophobicContact CG2-CZ 3.83Å
140H97.9Very high97.7Very high78 Ų7834.9 Ų34.936%0.36118%0.175SC..Hα-helixtrans-68.6-40.4176.9-72.568.8000112I15 D136 T137 L138 K143 H144I15-H140 HydrophobicContact CB-CB 4.06Å; I15-H140 HydrophobicContact CD1-CB 3.98Å; I15-H140 HydrophobicContact CG2-CB 4.38Å; D136-H140 PolarHBondContact O-N 2.85Å; D136-H140 PolarHBondContact O-ND1 2.57Å; T137-H140 PolarHBondContact O-N 3.27Å; T137-H140 VanDerWaalsContact O-N 3.1Å; L138-H140 VanDerWaalsContact C-N 3.33Å; L138-H140 PolarHBondContact O-N 3.35Å; H140-K143 PolarHBondContact O-N 3.3Å; H140-H144 WeakPolarHBondContact O-CB 3.44Å; H140-H144 PolarHBondContact O-N 3.01Å
141I98.4Very high97.8Very high0 Ų036 Ų360%018%0.182CC..Hα-helixtrans-58.5-54.4172.8-65.1176.3000109.9L11 L12 I15 F82 V84 L100 T137 L138 K143 H144 M145L11-I141 HydrophobicContact CD2-CG2 3.96Å; L12-I141 HydrophobicContact CD2-CD1 4.06Å; I15-I141 HydrophobicContact CD1-CG1 3.73Å; F82-I141 HydrophobicContact CD1-CG2 3.98Å; F82-I141 HydrophobicContact CD2-CG2 4.47Å; F82-I141 HydrophobicContact CE1-CG2 4.27Å; F82-I141 HydrophobicContact CG-CG2 4.08Å; V84-I141 HydrophobicContact CG2-CD1 3.72Å; L100-I141 HydrophobicContact CD2-CB 3.97Å; L100-I141 HydrophobicContact CD2-CG2 3.6Å; T137-I141 HydrophobicContact CG2-CD1 4.27Å; T137-I141 WeakPolarHBondContact O-CG1 3.39Å; T137-I141 PolarHBondContact O-N 3.45Å; L138-I141 HydrophobicContact CD2-CD1 4.23Å; L138-I141 PolarHBondContact O-N 3.46Å; I141-K143 VanDerWaalsContact C-N 3.28Å; I141-K143 PolarHBondContact O-N 3.42Å; I141-H144 WeakPolarHBondContact O-CB 3.33Å; I141-H144 PolarHBondContact O-N 3.42Å; I141-M145 HydrophobicContact CG2-CG 4.01Å; I141-M145 VanDerWaalsContact O-CG 3.29Å; I141-M145 WeakPolarHBondContact O-CG 3.24Å; I141-M145 PolarHBondContact O-N 2.91Å
142G98.4Very high98Very high0 Ų036.8 Ų36.80%018%0.184CC..Hα-helixtrans-60.4-38.2-177.100000112.6L138 M145 G146 C147L138-G142 PolarHBondContact O-N 3.05Å; G142-M145 PolarHBondContact O-N 3.47Å; G142-G146 PolarHBondContact O-N 3.35Å; G142-C147 WeakPolarHBondContact O-CB 3.43Å; G142-C147 PolarHBondContact O-N 3.45Å; G142-C147 PolarHBondContact O-SG 3.49Å; G142-C147 VanDerWaalsContact O-SG 3.36Å
143K97.6Very high98Very high170 Ų17039.5 Ų39.574%0.73920%0.202SC*.Hα-helixtrans-63.4-45.8172.8-174177.1179.7-178.90112V139 H140 I141 M145 G146V139-K143 WeakPolarHBondContact O-CB 3.4Å; V139-K143 PolarHBondContact O-N 2.97Å; H140-K143 PolarHBondContact O-N 3.3Å; I141-K143 VanDerWaalsContact C-N 3.28Å; I141-K143 PolarHBondContact O-N 3.42Å; K143-M145 VanDerWaalsContact C-N 3.32Å; K143-M145 PolarHBondContact O-N 3.22Å; K143-G146 PolarHBondContact O-N 3.26Å; K143-G146 VanDerWaalsContact O-N 3.17Å
144H97.8Very high98.1Very high99 Ų9942 Ų4246%0.45822%0.219SC..Hα-helixtrans-61.8-40.1177.5-177.290000112L11 I15 H140 I141 G146L11-H144 WeakPolarHBondContact CD1-CD2 3.44Å; I15-H144 HydrophobicContact CG2-CB 3.75Å; H140-H144 WeakPolarHBondContact O-CB 3.44Å; H140-H144 PolarHBondContact O-N 3.01Å; I141-H144 WeakPolarHBondContact O-CB 3.33Å; I141-H144 PolarHBondContact O-N 3.42Å; H144-G146 PolarHBondContact O-N 3.45Å; H144-G146 VanDerWaalsContact O-N 3.16Å
145M97.6Very high98Very high24 Ų2444.6 Ų44.612%0.11824%0.237CC..THydrogen-bonded Turntrans-72.6-2.9178.3-63.5-52.9-64.100114L11 D79 F82 I102 K112 I141 G142 K143L11-M145 HydrophobicContact CD1-SD 4.21Å; L11-M145 HydrophobicContact CD2-SD 4.36Å; D79-M145 HydrophobicContact CB-CE 3.64Å; F82-M145 HydrophobicContact CZ-CE 3.94Å; F82-M145 HydrophobicContact CZ-CG 4.07Å; F82-M145 HydrophobicContact CZ-SD 4.16Å; I102-M145 HydrophobicContact CD1-CB 3.48Å; I102-M145 VanDerWaalsContact CD1-CB 3.48Å; I102-M145 HydrophobicContact CD1-CG 3.66Å; K112-M145 WeakPolarHBondContact CD-O 3.4Å; K112-M145 PolarHBondContact NZ-O 2.74Å; I141-M145 HydrophobicContact CG2-CG 4.01Å; I141-M145 VanDerWaalsContact O-CG 3.29Å; I141-M145 WeakPolarHBondContact O-CG 3.24Å; I141-M145 PolarHBondContact O-N 2.91Å; G142-M145 PolarHBondContact O-N 3.47Å; K143-M145 VanDerWaalsContact C-N 3.32Å; K143-M145 PolarHBondContact O-N 3.22Å
146G97.5Very high97.9Very high43 Ų4351.4 Ų51.444%0.44327%0.273SS..THydrogen-bonded Turntrans82.925.5177.500000114.3G142 K143 H144 Y148G142-G146 PolarHBondContact O-N 3.35Å; K143-G146 PolarHBondContact O-N 3.26Å; K143-G146 VanDerWaalsContact O-N 3.17Å; H144-G146 PolarHBondContact O-N 3.45Å; H144-G146 VanDerWaalsContact O-N 3.16Å; G146-Y148 PolarHBondContact O-N 3.4Å
147C98.6Very high97.9Very high18 Ų1858.4 Ų58.412%0.12231%0.306CS..EExtended strand (participates in β ladder)trans-67.2129.7174.1-63.60000110.6K112 G142 K149 I150K112-C147 CarbonylContact O-C 3.52Å; K112-C147 WeakPolarHBondContact O-CA 3.28Å; G142-C147 WeakPolarHBondContact O-CB 3.43Å; G142-C147 PolarHBondContact O-N 3.45Å; G142-C147 PolarHBondContact O-SG 3.49Å; G142-C147 VanDerWaalsContact O-SG 3.36Å; C147-K149 VanDerWaalsContact C-N 3.27Å; C147-K149 PolarHBondContact O-N 2.93Å; C147-I150 HydrophobicContact CB-CG1 4.49Å
148Y98.4Very high97.8Very high71 Ų7163.9 Ų63.928%0.27833%0.329SS..EExtended strand (participates in β ladder)trans-72.8-23.5175.679.8-88.9000112.5H108 K112 R113 G146H108-Y148 HydrophobicContact CB-CD1 4.3Å; H108-Y148 HydrophobicContact CB-CG 4.38Å; H108-Y148 AromaticContact CD2-CD2 3.9Å; H108-Y148 AromaticContact CD2-CE1 3.63Å; H108-Y148 AromaticContact CD2-CE2 3.39Å; H108-Y148 WeakPolarHBondContact CD2-CE2 3.3Å; H108-Y148 AromaticContact CD2-CZ 3.27Å; H108-Y148 AromaticContact CE1-CE2 3.93Å; H108-Y148 AromaticContact NE2-CE2 3.33Å; H108-Y148 VanDerWaalsContact NE2-CE2 3.33Å; H108-Y148 WeakPolarHBondContact NE2-CE2 3.25Å; H108-Y148 AromaticContact NE2-CZ 3.54Å; K112-Y148 WeakPolarHBondContact O-CD1 3.43Å; K112-Y148 PolarHBondContact O-N 2.94Å; R113-Y148 HydrophobicContact CB-CE1 3.98Å; G146-Y148 PolarHBondContact O-N 3.4Å
149K98.1Very high97.8Very high88 Ų8865.2 Ų65.238%0.38334%0.338SS..EExtended strand (participates in β ladder)trans-157163170.774.8-176.7-178.7-159.70111.6R113 G114 C147R113-K149 HydrophobicContact CG-CG 4.04Å; R113-K149 VanDerWaalsContact CZ-CE 3.48Å; G114-K149 PolarHBondContact N-O 3.02Å; C147-K149 VanDerWaalsContact C-N 3.27Å; C147-K149 PolarHBondContact O-N 2.93Å
150I98.7Very high97.7Very high35 Ų3565.1 Ų65.118%0.17935%0.345CS..EExtended strand (participates in β ladder)trans-124140.8170.4-59.3174.5000108.2L100 G114 I116 V139 C147 F167L100-I150 HydrophobicContact CD1-CG2 4.46Å; G114-I150 CarbonylContact O-C 3.53Å; G114-I150 VanDerWaalsContact O-CA 3.25Å; G114-I150 WeakPolarHBondContact O-CA 3.3Å; I116-I150 HydrophobicContact CD1-CG2 3.92Å; I116-I150 HydrophobicContact CG1-CG2 3.74Å; V139-I150 HydrophobicContact CB-CD1 4.46Å; V139-I150 HydrophobicContact CG2-CD1 4.44Å; C147-I150 HydrophobicContact CB-CG1 4.49Å; I150-F167 HydrophobicContact CB-CE1 4.48Å; I150-F167 HydrophobicContact CG2-CE1 4.12Å; I150-F167 HydrophobicContact CG2-CZ 4.07Å
151S98.6Very high97.7Very high25 Ų2564.3 Ų64.318%0.17534%0.34CS..EExtended strand (participates in β ladder)trans-130.7162.8174.748.20000111.6R113 G114 H115 I116R113-S151 VanDerWaalsContact CZ-OG 3.3Å; R113-S151 PolarHBondContact NE-OG 3.17Å; R113-S151 VanDerWaalsContact NH2-CB 3.33Å; R113-S151 PolarHBondContact NH2-OG 3.15Å; G114-S151 PolarHBondContact O-N 2.93Å; H115-S151 CarbonylContact C-O 3.55Å; H115-S151 VanDerWaalsContact CA-O 3.31Å; H115-S151 WeakPolarHBondContact CA-O 3.44Å; H115-S151 PolarHBondContact ND1-OG 3.07Å; I116-S151 PolarHBondContact N-O 3.46Å
152L98.5Very high97.6Very high28 Ų2865.7 Ų65.715%0.14735%0.345CS..  trans-157.5161.3172.358.490.1000108.6I116 C154 Y162 F167I116-L152 HydrophobicContact CB-CB 4.08Å; I116-L152 HydrophobicContact CB-CD2 4.12Å; I116-L152 HydrophobicContact CD1-CD2 4.29Å; I116-L152 HydrophobicContact CG2-CD2 4.33Å; I116-L152 WeakPolarHBondContact O-CB 3.5Å; L152-C154 HydrophobicContact CD1-CB 4.13Å; L152-Y162 HydrophobicContact CD1-CD1 3.82Å; L152-Y162 HydrophobicContact CD1-CD2 3.76Å; L152-Y162 HydrophobicContact CD1-CE1 3.88Å; L152-Y162 HydrophobicContact CD1-CE2 3.84Å; L152-Y162 HydrophobicContact CD1-CG 3.75Å; L152-Y162 HydrophobicContact CD2-CD1 3.34Å; L152-Y162 HydrophobicContact CD2-CE1 3.47Å; L152-Y162 VanDerWaalsContact CD2-CE1 3.47Å; L152-Y162 HydrophobicContact CD2-CG 4.04Å; L152-Y162 HydrophobicContact CG-CD1 4.25Å; L152-Y162 HydrophobicContact CG-CE1 4.32Å; L152-F167 HydrophobicContact CD2-CD1 3.93Å; L152-F167 HydrophobicContact CD2-CD2 4.32Å; L152-F167 HydrophobicContact CD2-CE1 3.6Å; L152-F167 HydrophobicContact CD2-CE2 4.02Å; L152-F167 HydrophobicContact CD2-CG 4.28Å; L152-F167 HydrophobicContact CD2-CZ 3.66Å; L152-F167 HydrophobicContact CG-CD1 4.2Å; L152-F167 HydrophobicContact CG-CE1 4.11Å
153D97.4Very high97.6Very high101 Ų10170.8 Ų70.854%0.5437%0.369SS..  trans-111142.5172.9-57.8-59.1000110I173D153-I173 HydrophobicContact CB-CD1 3.69Å; D153-I173 VanDerWaalsContact OD2-CD1 3.26Å; D153-I173 WeakPolarHBondContact OD2-CD1 3.09Å
154C96.9Very high97.5Very high54 Ų5469.4 Ų69.437%0.36536%0.363SS..  trans-153.6160.6178.670.20000112.4L152 K158 Y162L152-C154 HydrophobicContact CD1-CB 4.13Å; C154-K158 HydrophobicContact CB-CB 3.97Å; C154-Y162 HydrophobicContact CB-CD2 3.87Å; C154-Y162 HydrophobicContact CB-CE2 3.44Å; C154-Y162 VanDerWaalsContact CB-CE2 3.44Å
155S96Very high97.4Very high54 Ų5465.5 Ų65.538%0.37835%0.347SS..  trans-67.8156.3170.3710000111E157 K158S155-E157 WeakPolarHBondContact CB-OE2 3.49Å; S155-E157 PolarHBondContact O-N 2.88Å; S155-E157 VanDerWaalsContact O-N 3.15Å; S155-E157 PolarHBondContact OG-OE2 2.85Å; S155-K158 PolarHBondContact O-N 3.27Å
156N96.4Very high97.4Very high143 Ų14367.4 Ų67.477%0.76537%0.373SS*.G310 helixtrans-54.9-35.5179.6-73.7-18.7000112.5K158 V159N156-K158 PolarHBondContact O-N 2.99Å; N156-K158 VanDerWaalsContact O-N 3.17Å; N156-V159 PolarHBondContact O-N 3.3Å
157E97.4Very high97.5Very high157 Ų15767 Ų6773%0.73436%0.359SS*.G310 helixtrans-66.8-16.1178.2-42.293.1-154.800113.6S155S155-E157 WeakPolarHBondContact CB-OE2 3.49Å; S155-E157 PolarHBondContact O-N 2.88Å; S155-E157 VanDerWaalsContact O-N 3.15Å; S155-E157 PolarHBondContact OG-OE2 2.85Å
158K96.7Very high97.4Very high114 Ų11472.7 Ų72.750%0.49638%0.384SS..G310 helixtrans-98.9-8.8-179-59.1-57.3-177.1-171.20113.6C154 S155 N156 G160 F161 Y162C154-K158 HydrophobicContact CB-CB 3.97Å; S155-K158 PolarHBondContact O-N 3.27Å; N156-K158 PolarHBondContact O-N 2.99Å; N156-K158 VanDerWaalsContact O-N 3.17Å; K158-G160 PolarHBondContact O-N 2.99Å; K158-F161 VanDerWaalsContact O-CB 3.32Å; K158-F161 WeakPolarHBondContact O-CB 3.36Å; K158-F161 PolarHBondContact O-N 3.04Å; K158-Y162 HydrophobicContact CB-CD2 4.22Å; K158-Y162 HydrophobicContact CB-CE2 3.92Å; K158-Y162 VanDerWaalsContact O-CD2 3.28Å; K158-Y162 WeakPolarHBondContact O-CD2 3.46Å; K158-Y162 PolarHBondContact O-N 3.16Å
159V97.7Very high97.4Very high29 Ų2973.6 Ų73.618%0.17640%0.4CS..Hα-helixtrans-53-52.4-178.7173.10000111.2N156 F161 Y162 E163 C169N156-V159 PolarHBondContact O-N 3.3Å; V159-F161 PolarHBondContact O-N 3.45Å; V159-F161 VanDerWaalsContact O-N 3.1Å; V159-Y162 PolarHBondContact O-N 3.42Å; V159-E163 HydrophobicContact CG1-CG 4.12Å; V159-E163 WeakPolarHBondContact O-CG 3.39Å; V159-E163 PolarHBondContact O-N 3.16Å; V159-C169 HydrophobicContact CG1-CB 4.22Å
160G97.2Very high97.2Very high37 Ų3776 Ų7638%0.38141%0.41SS..Hα-helixtrans-64.7-16.6-179.800000114.7K158 K164K158-G160 PolarHBondContact O-N 2.99Å; G160-K164 WeakPolarHBondContact O-CG 3.29Å
161F96.9Very high96.9Very high61 Ų6181.6 Ų81.627%0.26844%0.441SS..Hα-helixtrans-74.2-46.7170.2163.4-94.1000110.9G131 R132 V135 K158 V159 K164G131-F161 VanDerWaalsContact C-CZ 3.46Å; R132-F161 HydrophobicContact CB-CE2 4.06Å; R132-F161 HydrophobicContact CB-CZ 4.45Å; V135-F161 HydrophobicContact CG2-CE1 4.05Å; V135-F161 HydrophobicContact CG2-CZ 4.23Å; K158-F161 VanDerWaalsContact O-CB 3.32Å; K158-F161 WeakPolarHBondContact O-CB 3.36Å; K158-F161 PolarHBondContact O-N 3.04Å; V159-F161 PolarHBondContact O-N 3.45Å; V159-F161 VanDerWaalsContact O-N 3.1Å; F161-K164 WeakPolarHBondContact O-CB 3.29Å; F161-K164 PolarHBondContact O-N 3.41Å
162Y98.3Very high96.7Very high28 Ų2887.9 Ų87.911%0.1147%0.472CS..Hα-helixtrans-74.3-29.8-179.6-66.5-74.1000113.1V135 L152 C154 K158 V159 K164 S165 F167V135-Y162 HydrophobicContact CG1-CD1 4.31Å; V135-Y162 HydrophobicContact CG2-CD1 4.27Å; V135-Y162 HydrophobicContact CG2-CE1 3.87Å; L152-Y162 HydrophobicContact CD1-CD1 3.82Å; L152-Y162 HydrophobicContact CD1-CD2 3.76Å; L152-Y162 HydrophobicContact CD1-CE1 3.88Å; L152-Y162 HydrophobicContact CD1-CE2 3.84Å; L152-Y162 HydrophobicContact CD1-CG 3.75Å; L152-Y162 HydrophobicContact CD2-CD1 3.34Å; L152-Y162 HydrophobicContact CD2-CE1 3.47Å; L152-Y162 VanDerWaalsContact CD2-CE1 3.47Å; L152-Y162 HydrophobicContact CD2-CG 4.04Å; L152-Y162 HydrophobicContact CG-CD1 4.25Å; L152-Y162 HydrophobicContact CG-CE1 4.32Å; C154-Y162 HydrophobicContact CB-CD2 3.87Å; C154-Y162 HydrophobicContact CB-CE2 3.44Å; C154-Y162 VanDerWaalsContact CB-CE2 3.44Å; K158-Y162 HydrophobicContact CB-CD2 4.22Å; K158-Y162 HydrophobicContact CB-CE2 3.92Å; K158-Y162 VanDerWaalsContact O-CD2 3.28Å; K158-Y162 WeakPolarHBondContact O-CD2 3.46Å; K158-Y162 PolarHBondContact O-N 3.16Å; V159-Y162 PolarHBondContact O-N 3.42Å; Y162-K164 PolarHBondContact O-N 3.44Å; Y162-S165 CarbonylContact O-C 3.57Å; Y162-S165 WeakPolarHBondContact O-CA 3.32Å; Y162-S165 WeakPolarHBondContact O-CB 3.41Å; Y162-S165 PolarHBondContact O-N 2.95Å; Y162-F167 WeakPolarHBondContact O-CD2 3.45Å; Y162-F167 PolarHBondContact O-N 3.17Å
163E97.8Very high96.6Very high107 Ų10791.1 Ų91.150%0.549%0.489SS..Hα-helixtrans-59.2-31.3173.6-74.2-178.5148.100112.5V159 S165 G166V159-E163 HydrophobicContact CG1-CG 4.12Å; V159-E163 WeakPolarHBondContact O-CG 3.39Å; V159-E163 PolarHBondContact O-N 3.16Å; E163-S165 PolarHBondContact O-N 3.28Å; E163-S165 VanDerWaalsContact O-N 3.14Å; E163-G166 PolarHBondContact O-N 3.47Å
164K95.3Very high96.5Very high141 Ų14194.7 Ų94.761%0.61350%0.504SS*.THydrogen-bonded Turntrans-63.3-19.6173.9-64.1171.8-175.6-179.40112.7R132 G160 F161 Y162R132-K164 PolarHBondContact NE-O 3.37Å; R132-K164 PolarHBondContact NH2-O 3.14Å; G160-K164 WeakPolarHBondContact O-CG 3.29Å; F161-K164 WeakPolarHBondContact O-CB 3.29Å; F161-K164 PolarHBondContact O-N 3.41Å; Y162-K164 PolarHBondContact O-N 3.44Å
165S96.2Very high96.4Very high18 Ų18101.4 Ų101.413%0.12652%0.523CS..THydrogen-bonded Turntrans-100.110.8175.3-65.90000112.6D136 Y162 E163D136-S165 WeakPolarHBondContact OD1-CB 3.21Å; D136-S165 PolarHBondContact OD1-OG 3.31Å; Y162-S165 CarbonylContact O-C 3.57Å; Y162-S165 WeakPolarHBondContact O-CA 3.32Å; Y162-S165 WeakPolarHBondContact O-CB 3.41Å; Y162-S165 PolarHBondContact O-N 2.95Å; E163-S165 PolarHBondContact O-N 3.28Å; E163-S165 VanDerWaalsContact O-N 3.14Å
166G97.3Very high96.4Very high64 Ų64105 Ų10566%0.6654%0.537SS*.THydrogen-bonded Turntrans87.76.1175.700000115.1E163E163-G166 PolarHBondContact O-N 3.47Å
167F98.3Very high96.1Very high35 Ų35105.2 Ų105.215%0.15453%0.527CS..  trans-70.3154.6173.1-70-93.1000111I116 V135 V139 I150 L152 Y162I116-F167 HydrophobicContact CD1-CE2 4.38Å; I116-F167 HydrophobicContact CD1-CZ 3.76Å; V135-F167 HydrophobicContact CG1-CE2 3.8Å; V139-F167 HydrophobicContact CG2-CE2 3.73Å; V139-F167 HydrophobicContact CG2-CZ 3.83Å; I150-F167 HydrophobicContact CB-CE1 4.48Å; I150-F167 HydrophobicContact CG2-CE1 4.12Å; I150-F167 HydrophobicContact CG2-CZ 4.07Å; L152-F167 HydrophobicContact CD2-CD1 3.93Å; L152-F167 HydrophobicContact CD2-CD2 4.32Å; L152-F167 HydrophobicContact CD2-CE1 3.6Å; L152-F167 HydrophobicContact CD2-CE2 4.02Å; L152-F167 HydrophobicContact CD2-CG 4.28Å; L152-F167 HydrophobicContact CD2-CZ 3.66Å; L152-F167 HydrophobicContact CG-CD1 4.2Å; L152-F167 HydrophobicContact CG-CE1 4.11Å; Y162-F167 WeakPolarHBondContact O-CD2 3.45Å; Y162-F167 PolarHBondContact O-N 3.17Å
168Q98Very high95.9Very high136 Ų136106 Ų10664%0.63653%0.528SS*.  trans-127.2137.6173.2-63.7-178.5-3.200108.7K170Q168-K170 HydrophobicContact CB-CG 4.25Å; Q168-K170 PolarHBondContact O-N 3.17Å
169C96.8Very high95.2Very high90 Ų90106.5 Ų106.561%0.60854%0.536SS*.  trans-66118.2172.1-171.30000109.6V159V159-C169 HydrophobicContact CG1-CB 4.22Å
170K94.8Very high93.8Very high139 Ų139114.4 Ų114.460%0.60457%0.571SS**  trans-143.3136.7-176.7-62.9-68.1-178.1-174.50109.7Q168Q168-K170 HydrophobicContact CB-CG 4.25Å; Q168-K170 PolarHBondContact O-N 3.17Å
171N92.2Very high91.8Very high153 Ų153120.3 Ų120.382%0.81859%0.594SS**SBendtrans61.7173.3175.8-48.9-53000114.1
172N95.4Very high91.6Very high156 Ų156123.3 Ų123.383%0.83461%0.61SS**  trans-97.1146.7171.5-62.6-38.5000109.6
173I95.7Very high91.2Very high97 Ų97128.3 Ų128.350%0.49764%0.637SS.*  trans-89.5139.2162.4175.6160.8000109.4D153 Y175D153-I173 HydrophobicContact CB-CD1 3.69Å; D153-I173 VanDerWaalsContact OD2-CD1 3.26Å; D153-I173 WeakPolarHBondContact OD2-CD1 3.09Å; I173-Y175 HydrophobicContact CG1-CD1 4.47Å
174M95.8Very high90.9Very high176 Ų176129.4 Ų129.487%0.86764%0.644SS**  trans-130.6133.2172-59.8-178.371.700108.3
175Y94.5Very high90.6Very high194 Ų194128.8 Ų128.876%0.76165%0.646SS**  trans-141.3152.9176.565.5-89.7000110.5I173I173-Y175 HydrophobicContact CG1-CD1 4.47Å
176I94.9Very high90.3Very high129 Ų129135.7 Ų135.766%0.66268%0.678SS**  trans-115.5132167.2-173.8163.9000107.6F178I176-F178 HydrophobicContact CD1-CE1 4.38Å; I176-F178 HydrophobicContact CG1-CE1 4.47Å; I176-F178 HydrophobicContact CG2-CE1 4.24Å; I176-F178 HydrophobicContact CG2-CE2 4.31Å; I176-F178 HydrophobicContact CG2-CZ 3.85Å
177R91.8Very high89.8Confident149 Ų149140.5 Ų140.556%0.56268%0.68SS**  trans-104.8123.8176.4-166.3178.2177.494.69.5107.9D179 N181R177-D179 WeakPolarHBondContact CD-O 3.05Å; R177-D179 VanDerWaalsContact CG-O 3.29Å; R177-D179 WeakPolarHBondContact CG-O 3.21Å; R177-D179 PolarHBondContact NE-O 3.05Å; R177-N181 VanDerWaalsContact NH2-CB 3.31Å; R177-N181 PolarHBondContact NH2-ND2 3.3Å; R177-N181 VanDerWaalsContact NH2-ND2 3.13Å
178F92.1Very high89.2Confident174 Ų174148 Ų14876%0.76372%0.717SS**SBendtrans-80.9-29.3-177-64.4-66.3000112.8I176I176-F178 HydrophobicContact CD1-CE1 4.38Å; I176-F178 HydrophobicContact CG1-CE1 4.47Å; I176-F178 HydrophobicContact CG2-CE1 4.24Å; I176-F178 HydrophobicContact CG2-CE2 4.31Å; I176-F178 HydrophobicContact CG2-CZ 3.85Å
179D83.1Confident88.5Confident123 Ų123148.9 Ų148.966%0.65872%0.724SS**SBendtrans-135.5137.9-179.1-54.6-54.9000111.3R177 N181R177-D179 WeakPolarHBondContact CD-O 3.05Å; R177-D179 VanDerWaalsContact CG-O 3.29Å; R177-D179 WeakPolarHBondContact CG-O 3.21Å; R177-D179 PolarHBondContact NE-O 3.05Å; D179-N181 PolarHBondContact O-N 3.32Å
180E66.3Low87.8Confident195 Ų195153.8 Ų153.891%0.91173%0.733SS**  trans-77.5116170.5-69-176.2170.100109
181N57.2Low87.2Confident161 Ų161155.2 Ų155.286%0.86175%0.745SS**  trans-88.90164.9-74.4-7.2000109.1R177 D179R177-N181 VanDerWaalsContact NH2-CB 3.31Å; R177-N181 PolarHBondContact NH2-ND2 3.3Å; R177-N181 VanDerWaalsContact NH2-ND2 3.13Å; D179-N181 PolarHBondContact O-N 3.32Å

Retrieved 181 of 181 residues in 195.5 ms (Link to these results)

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