A0A5K4F807_SCHMA Loading...

Actin-binding LIM protein 1

AlphaFold DB (A0A5K4FA43), UniProt , Accession A0A5K4F807, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 890 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
1M52.6Low83.2Confident235 Ų235112.5 Ų112.5100%1.15853%0.534SS*.  0131.90-68.4-55.5-169.400109.5
2G71.6Confident83.7Confident70 Ų70113.9 Ų113.972%0.72254%0.537SS*.  trans-69.3137.9170.600000110.5I4G2-I4 PolarHBondContact O-N 3.32Å; G2-I4 VanDerWaalsContact O-N 3.17Å
3K78.5Confident83.9Confident162 Ų162106.6 Ų106.670%0.70451%0.505SS*.  trans-73106.9176-67.5168.2-174.6165.10107.8Y5K3-Y5 HydrophobicContact CB-CD2 4.36Å; K3-Y5 HydrophobicContact CB-CE2 3.52Å; K3-Y5 WeakPolarHBondContact O-CD2 3.43Å; K3-Y5 VanDerWaalsContact O-CE2 3.23Å; K3-Y5 WeakPolarHBondContact O-CE2 3.44Å
4I86.8Confident83.8Confident65 Ų65114.9 Ų114.933%0.33353%0.529SS..  trans-79.3130177.5-58.9176.9000108.8G2 K12 C13 V17 Y24G2-I4 PolarHBondContact O-N 3.32Å; G2-I4 VanDerWaalsContact O-N 3.17Å; I4-K12 WeakPolarHBondContact O-CA 3.47Å; I4-C13 HydrophobicContact CB-CB 4.36Å; I4-C13 HydrophobicContact CG2-CB 4.01Å; I4-C13 PolarHBondContact O-N 3.15Å; I4-V17 HydrophobicContact CG2-CG1 4.11Å; I4-Y24 HydrophobicContact CD1-CD1 4.35Å; I4-Y24 HydrophobicContact CD1-CE1 4.13Å; I4-Y24 VanDerWaalsContact CG2-CB 3.49Å; I4-Y24 HydrophobicContact CG2-CD1 3.64Å; I4-Y24 HydrophobicContact CG2-CD2 3.96Å; I4-Y24 HydrophobicContact CG2-CE1 4.31Å; I4-Y24 HydrophobicContact CG2-CG 3.43Å; I4-Y24 VanDerWaalsContact CG2-CG 3.43Å
5Y90.2Very high83.7Confident112 Ų112112 Ų11244%0.43954%0.543SS..BIsolated β-bridgetrans-120141.4176.7-62.6-94.7000109.6K3 R11 K12K3-Y5 HydrophobicContact CB-CD2 4.36Å; K3-Y5 HydrophobicContact CB-CE2 3.52Å; K3-Y5 WeakPolarHBondContact O-CD2 3.43Å; K3-Y5 VanDerWaalsContact O-CE2 3.23Å; K3-Y5 WeakPolarHBondContact O-CE2 3.44Å; Y5-R11 WeakPolarHBondContact CA-O 3.49Å; Y5-K12 HydrophobicContact CD1-CG 3.81Å; Y5-K12 HydrophobicContact CE1-CD 4.36Å; Y5-K12 HydrophobicContact CE1-CG 3.44Å; Y5-K12 VanDerWaalsContact CE1-CG 3.44Å
6C91.9Very high83.7Confident1 Ų1112 Ų1121%0.00755%0.546CS..  trans-74125.5175.3173.40000110K8 C9 R10 R11 C13 Y24 H26 C29C6-K8 VanDerWaalsContact C-N 3.28Å; C6-K8 PolarHBondContact O-N 2.92Å; C6-C9 VanDerWaalsContact CB-SG 3.53Å; C6-R10 WeakPolarHBondContact O-CA 3.32Å; C6-R10 PolarHBondContact O-N 2.86Å; C6-R11 PolarHBondContact N-O 3.5Å; C6-C13 PolarHBondContact N-SG 3.22Å; C6-C13 VanDerWaalsContact N-SG 3.45Å; C6-Y24 CarbonylContact C-O 3.57Å; C6-Y24 VanDerWaalsContact CA-O 3.28Å; C6-Y24 WeakPolarHBondContact CA-O 3.49Å; C6-H26 VanDerWaalsContact CB-CE1 3.42Å; C6-H26 WeakPolarHBondContact CB-CE1 3.46Å; C6-H26 WeakPolarHBondContact CB-ND1 3.47Å; C6-H26 PolarHBondContact SG-ND1 3.39Å; C6-C29 WeakPolarHBondContact SG-CB 3.4Å; C6-C29 VanDerWaalsContact SG-SG 3.66Å
7D87.5Confident83.9Confident67 Ų67108.2 Ų108.236%0.35853%0.531SS..THydrogen-bonded Turntrans-65.3-32.1-176.8-170.584.5000112.2K23 Y24 F25D7-K23 HydrophobicContact CB-CB 4.07Å; D7-K23 HydrophobicContact CB-CD 4.41Å; D7-K23 HydrophobicContact CB-CG 4.18Å; D7-K23 IonicContact OD1-NZ 2.74Å; D7-K23 PolarHBondContact OD1-NZ 3.4Å; D7-K23 WeakPolarHBondContact OD2-CD 3.46Å; D7-K23 IonicContact OD2-NZ 2.72Å; D7-K23 PolarHBondContact OD2-NZ 3.11Å; D7-Y24 PolarHBondContact N-O 2.91Å; D7-F25 HydrophobicContact CB-CD1 4.43Å; D7-F25 HydrophobicContact CB-CE1 3.72Å; D7-F25 HydrophobicContact CB-CZ 3.82Å
8K87.9Confident84.1Confident85 Ų85104.2 Ų104.237%0.3751%0.512SS..THydrogen-bonded Turntrans-77.9-41.8-180-159.8170.7-168.2168.30114C6 F25 C29 K31C6-K8 VanDerWaalsContact C-N 3.28Å; C6-K8 PolarHBondContact O-N 2.92Å; K8-F25 HydrophobicContact CB-CD1 3.97Å; K8-F25 HydrophobicContact CB-CE1 3.97Å; K8-C29 HydrophobicContact CB-CB 4.29Å; K8-C29 WeakPolarHBondContact CD-O 3.36Å; K8-K31 PolarHBondContact NZ-O 2.92Å
9C90.3Very high84.3Confident41 Ų41105.5 Ų105.528%0.27752%0.515SS..THydrogen-bonded Turntrans-111.5-4.5-174.678.50000114.7C6 R11 H26C6-C9 VanDerWaalsContact CB-SG 3.53Å; C9-R11 PolarHBondContact O-N 3.38Å; C9-H26 VanDerWaalsContact SG-CE1 3.54Å
10R88.3Confident84.4Confident214 Ų214100.7 Ų100.781%0.80849%0.492SS*.  trans58.31-179.3-53.9-173.6-176-147.11.4116.1C6C6-R10 WeakPolarHBondContact O-CA 3.32Å; C6-R10 PolarHBondContact O-N 2.86Å
11R89.4Confident84.2Confident186 Ų186100.7 Ų100.770%0.70250%0.502SS*.SBendtrans-73.5153.7172.6-55.6176-168.5170.72.2110.4Y5 C6 C9Y5-R11 WeakPolarHBondContact CA-O 3.49Å; C6-R11 PolarHBondContact N-O 3.5Å; C9-R11 PolarHBondContact O-N 3.38Å
12K89.7Confident85.7Confident129 Ų12996.4 Ų96.456%0.56148%0.483SS*.BIsolated β-bridgetrans-61.7137.8171.7-65.6165.7-172.3162.30109.7I4 Y5 H26I4-K12 WeakPolarHBondContact O-CA 3.47Å; Y5-K12 HydrophobicContact CD1-CG 3.81Å; Y5-K12 HydrophobicContact CE1-CD 4.36Å; Y5-K12 HydrophobicContact CE1-CG 3.44Å; Y5-K12 VanDerWaalsContact CE1-CG 3.44Å; K12-H26 PolarHBondContact O-NE2 2.82Å
13C86.1Confident86.5Confident19 Ų1997.1 Ų97.113%0.12847%0.467CS..PPolyproline II helixtrans-78.4140.5170.9-61.50000110.2I4 C6 V17I4-C13 HydrophobicContact CB-CB 4.36Å; I4-C13 HydrophobicContact CG2-CB 4.01Å; I4-C13 PolarHBondContact O-N 3.15Å; C6-C13 PolarHBondContact N-SG 3.22Å; C6-C13 VanDerWaalsContact N-SG 3.45Å; C13-V17 HydrophobicContact CB-CB 4.34Å; C13-V17 HydrophobicContact CB-CG1 3.8Å; C13-V17 HydrophobicContact CB-CG2 3.54Å
14R82Confident87Confident223 Ų22393.2 Ų93.284%0.84245%0.448SS*.  trans-140.1143.3174.9-75.1-176169.2-174-4.1106.9
15G82.6Confident87.2Confident71 Ų7190.2 Ų90.273%0.73243%0.433SS*.SBendtrans68.5-153.9-167.600000111.7V17G15-V17 WeakPolarHBondContact O-CG2 3.15Å
16D83.8Confident87.3Confident112 Ų11286.6 Ų86.660%0.59942%0.42SS*.  trans-58.8141.3-179.7-68.7-5.4000113.1K27D16-K27 HydrophobicContact CB-CD 4.43Å; D16-K27 VanDerWaalsContact CB-CE 3.41Å; D16-K27 VanDerWaalsContact OD2-CE 3.23Å; D16-K27 WeakPolarHBondContact OD2-CE 3.41Å; D16-K27 IonicContact OD2-NZ 2.72Å; D16-K27 PolarHBondContact OD2-NZ 3.09Å
17V87.3Confident87Confident47 Ų4789.9 Ų89.929%0.28543%0.434SS..  trans-136.5126.1-178.5-160.20000110.6I4 C13 G15 Y24 F25I4-V17 HydrophobicContact CG2-CG1 4.11Å; C13-V17 HydrophobicContact CB-CB 4.34Å; C13-V17 HydrophobicContact CB-CG1 3.8Å; C13-V17 HydrophobicContact CB-CG2 3.54Å; G15-V17 WeakPolarHBondContact O-CG2 3.15Å; V17-Y24 HydrophobicContact CG1-CD1 4.12Å; V17-F25 VanDerWaalsContact CG1-O 3.29Å; V17-F25 WeakPolarHBondContact CG1-O 3.12Å
18L87.9Confident87Confident37 Ų3792.8 Ų92.819%0.19445%0.449CS..EExtended strand (participates in β ladder)trans-80.6121.6174.2-61.6174.9000109.1Y24 F25 K27 F30 E40L18-Y24 CarbonylContact O-C 3.59Å; L18-Y24 WeakPolarHBondContact O-CA 3.32Å; L18-F25 PolarHBondContact N-O 3.48Å; L18-F25 PolarHBondContact O-N 3.14Å; L18-K27 HydrophobicContact CD1-CG 4.31Å; L18-K27 HydrophobicContact CG-CG 4.35Å; L18-F30 HydrophobicContact CD1-CB 3.61Å; L18-F30 HydrophobicContact CD1-CD1 3.81Å; L18-F30 HydrophobicContact CD1-CG 4.04Å; L18-E40 HydrophobicContact CD1-CB 3.87Å; L18-E40 HydrophobicContact CD1-CG 4.01Å; L18-E40 HydrophobicContact CD2-CG 4.11Å
19K88.3Confident87Confident129 Ų12989.8 Ų89.856%0.56144%0.439SS*.EExtended strand (participates in β ladder)trans-101.4119.5176.1-176-169.7174.2-166.20109.3S21 Y24K19-S21 WeakPolarHBondContact CE-O 3.36Å; K19-Y24 HydrophobicContact CB-CD1 4.03Å; K19-Y24 HydrophobicContact CB-CE1 3.95Å; K19-Y24 HydrophobicContact CD-CE1 3.99Å; K19-Y24 HydrophobicContact CG-CD1 4.08Å; K19-Y24 HydrophobicContact CG-CE1 3.71Å
20V85Confident87Confident9 Ų988 Ų886%0.05543%0.427CS..EExtended strand (participates in β ladder)trans-125.5108.4-177.8177.90000108.7N22 K23 F25 F30 F44 V46 F51V20-N22 PolarHBondContact O-N 3.37Å; V20-K23 PolarHBondContact N-O 3.32Å; V20-K23 PolarHBondContact O-N 3Å; V20-F25 HydrophobicContact CB-CD2 4.38Å; V20-F25 HydrophobicContact CB-CE2 4.15Å; V20-F25 HydrophobicContact CG2-CD2 4.36Å; V20-F30 HydrophobicContact CB-CE2 4.32Å; V20-F30 HydrophobicContact CG1-CE2 4.29Å; V20-F30 HydrophobicContact CG1-CZ 4.36Å; V20-F30 HydrophobicContact CG2-CD2 4.17Å; V20-F30 HydrophobicContact CG2-CE1 4.11Å; V20-F30 HydrophobicContact CG2-CE2 3.65Å; V20-F30 HydrophobicContact CG2-CZ 3.63Å; V20-F44 HydrophobicContact CG1-CE2 3.58Å; V20-F44 HydrophobicContact CG1-CZ 3.8Å; V20-F44 HydrophobicContact CG2-CZ 4.07Å; V20-V46 HydrophobicContact CG1-CG2 3.99Å; V20-F51 HydrophobicContact CG1-CE1 4.17Å
21S81.1Confident87.1Confident101 Ų10181.2 Ų81.271%0.70640%0.403SS*.THydrogen-bonded Turntrans51.4-105.6-166.8-58.10000111.6K19K19-S21 WeakPolarHBondContact CE-O 3.36Å
22N83.3Confident87.2Confident144 Ų14472.3 Ų72.377%0.7737%0.369SS*.THydrogen-bonded Turntrans-109.34.1179.4-67.6-18.3000113.5V20V20-N22 PolarHBondContact O-N 3.37Å
23K87.8Confident87.2Confident86 Ų8668.4 Ų68.437%0.37436%0.356SS..EExtended strand (participates in β ladder)trans-106.6154.3-179.8-69.9168.6174.1-80.60110.4D7 V20 F25 F51D7-K23 HydrophobicContact CB-CB 4.07Å; D7-K23 HydrophobicContact CB-CD 4.41Å; D7-K23 HydrophobicContact CB-CG 4.18Å; D7-K23 IonicContact OD1-NZ 2.74Å; D7-K23 PolarHBondContact OD1-NZ 3.4Å; D7-K23 WeakPolarHBondContact OD2-CD 3.46Å; D7-K23 IonicContact OD2-NZ 2.72Å; D7-K23 PolarHBondContact OD2-NZ 3.11Å; V20-K23 PolarHBondContact N-O 3.32Å; V20-K23 PolarHBondContact O-N 3Å; K23-F25 HydrophobicContact CB-CE2 3.67Å; K23-F25 HydrophobicContact CB-CZ 3.9Å; K23-F25 HydrophobicContact CD-CZ 4.4Å; K23-F51 HydrophobicContact CD-CZ 3.95Å
24Y90.8Very high87.3Confident79 Ų7970.6 Ų70.631%0.3136%0.364SS..EExtended strand (participates in β ladder)trans-123148179.9-65.2-91.1000110I4 C6 D7 V17 L18 K19I4-Y24 HydrophobicContact CD1-CD1 4.35Å; I4-Y24 HydrophobicContact CD1-CE1 4.13Å; I4-Y24 VanDerWaalsContact CG2-CB 3.49Å; I4-Y24 HydrophobicContact CG2-CD1 3.64Å; I4-Y24 HydrophobicContact CG2-CD2 3.96Å; I4-Y24 HydrophobicContact CG2-CE1 4.31Å; I4-Y24 HydrophobicContact CG2-CG 3.43Å; I4-Y24 VanDerWaalsContact CG2-CG 3.43Å; C6-Y24 CarbonylContact C-O 3.57Å; C6-Y24 VanDerWaalsContact CA-O 3.28Å; C6-Y24 WeakPolarHBondContact CA-O 3.49Å; D7-Y24 PolarHBondContact N-O 2.91Å; V17-Y24 HydrophobicContact CG1-CD1 4.12Å; L18-Y24 CarbonylContact O-C 3.59Å; L18-Y24 WeakPolarHBondContact O-CA 3.32Å; K19-Y24 HydrophobicContact CB-CD1 4.03Å; K19-Y24 HydrophobicContact CB-CE1 3.95Å; K19-Y24 HydrophobicContact CD-CE1 3.99Å; K19-Y24 HydrophobicContact CG-CD1 4.08Å; K19-Y24 HydrophobicContact CG-CE1 3.71Å
25F90.5Very high87.7Confident2 Ų260.8 Ų60.81%0.00933%0.33CS..EExtended strand (participates in β ladder)trans-144.4143.7-178.2-59.1-84.8000111.1D7 K8 V17 L18 V20 K23 C29 F30 F51D7-F25 HydrophobicContact CB-CD1 4.43Å; D7-F25 HydrophobicContact CB-CE1 3.72Å; D7-F25 HydrophobicContact CB-CZ 3.82Å; K8-F25 HydrophobicContact CB-CD1 3.97Å; K8-F25 HydrophobicContact CB-CE1 3.97Å; V17-F25 VanDerWaalsContact CG1-O 3.29Å; V17-F25 WeakPolarHBondContact CG1-O 3.12Å; L18-F25 PolarHBondContact N-O 3.48Å; L18-F25 PolarHBondContact O-N 3.14Å; V20-F25 HydrophobicContact CB-CD2 4.38Å; V20-F25 HydrophobicContact CB-CE2 4.15Å; V20-F25 HydrophobicContact CG2-CD2 4.36Å; K23-F25 HydrophobicContact CB-CE2 3.67Å; K23-F25 HydrophobicContact CB-CZ 3.9Å; K23-F25 HydrophobicContact CD-CZ 4.4Å; F25-C29 HydrophobicContact CB-CB 4.42Å; F25-F30 HydrophobicContact CB-CB 3.86Å; F25-F30 HydrophobicContact CB-CD2 4.37Å; F25-F30 HydrophobicContact CB-CG 4.48Å; F25-F30 AromaticContact CD2-CD2 3.76Å; F25-F30 HydrophobicContact CD2-CD2 3.76Å; F25-F30 HydrophobicContact CD2-CE2 4.37Å; F25-F30 HydrophobicContact CE2-CD2 4.21Å; F25-F30 HydrophobicContact CE2-CE2 4.46Å; F25-F30 HydrophobicContact CG-CB 4.33Å; F25-F30 AromaticContact CG-CD2 3.97Å; F25-F30 HydrophobicContact CG-CD2 3.97Å; F25-F51 HydrophobicContact CE1-CE2 4.45Å; F25-F51 HydrophobicContact CE1-CZ 4.37Å; F25-F51 AromaticContact CE2-CE1 3.88Å; F25-F51 HydrophobicContact CE2-CE1 3.88Å; F25-F51 HydrophobicContact CE2-CZ 4.02Å; F25-F51 HydrophobicContact CZ-CD1 4.5Å; F25-F51 AromaticContact CZ-CE1 3.74Å; F25-F51 HydrophobicContact CZ-CE1 3.74Å; F25-F51 AromaticContact CZ-CE2 3.91Å; F25-F51 HydrophobicContact CZ-CE2 3.91Å; F25-F51 AromaticContact CZ-CZ 3.42Å; F25-F51 HydrophobicContact CZ-CZ 3.42Å; F25-F51 VanDerWaalsContact CZ-CZ 3.42Å
26H91.2Very high88Confident37 Ų3759.5 Ų59.517%0.17131%0.306CS..  trans-62.4153.4157-53.188.6000109.4C6 C9 K12 D28 C29 F30C6-H26 VanDerWaalsContact CB-CE1 3.42Å; C6-H26 WeakPolarHBondContact CB-CE1 3.46Å; C6-H26 WeakPolarHBondContact CB-ND1 3.47Å; C6-H26 PolarHBondContact SG-ND1 3.39Å; C9-H26 VanDerWaalsContact SG-CE1 3.54Å; K12-H26 PolarHBondContact O-NE2 2.82Å; H26-D28 VanDerWaalsContact C-N 3.28Å; H26-D28 PolarHBondContact O-N 2.92Å; H26-C29 HydrophobicContact CB-CB 4.07Å; H26-C29 WeakPolarHBondContact O-CA 3.21Å; H26-C29 WeakPolarHBondContact O-CB 3.45Å; H26-C29 PolarHBondContact O-N 2.86Å; H26-F30 PolarHBondContact O-N 2.92Å
27K87.5Confident88.1Confident70 Ų7059.4 Ų59.430%0.30430%0.301SS..G310 helixtrans-50.9-48.8176.2-65.6-176.9173.9-170.70111.8D16 L18 C29 F30 E40D16-K27 HydrophobicContact CB-CD 4.43Å; D16-K27 VanDerWaalsContact CB-CE 3.41Å; D16-K27 VanDerWaalsContact OD2-CE 3.23Å; D16-K27 WeakPolarHBondContact OD2-CE 3.41Å; D16-K27 IonicContact OD2-NZ 2.72Å; D16-K27 PolarHBondContact OD2-NZ 3.09Å; L18-K27 HydrophobicContact CD1-CG 4.31Å; L18-K27 HydrophobicContact CG-CG 4.35Å; K27-C29 PolarHBondContact O-N 2.81Å; K27-F30 PolarHBondContact O-N 3.47Å; K27-F30 VanDerWaalsContact O-N 3.15Å; K27-E40 WeakPolarHBondContact CD-OE1 3.49Å; K27-E40 WeakPolarHBondContact CE-OE1 3.5Å; K27-E40 WeakPolarHBondContact CG-OE1 3.27Å; K27-E40 IonicContact NZ-OE1 3.23Å; K27-E40 PolarHBondContact NZ-OE1 2.68Å
28D87Confident88.1Confident127 Ų12760.7 Ų60.768%0.67931%0.312SS*.G310 helixtrans-69.2-18.3179.9-26.6-80.5000113.6H26H26-D28 VanDerWaalsContact C-N 3.28Å; H26-D28 PolarHBondContact O-N 2.92Å
29C88.2Confident88.1Confident22 Ų2259.2 Ų59.215%0.14930%0.304CS..G310 helixtrans-88.1-28175.3-72.50000112.2C6 K8 F25 H26 K27 K31C6-C29 WeakPolarHBondContact SG-CB 3.4Å; C6-C29 VanDerWaalsContact SG-SG 3.66Å; K8-C29 HydrophobicContact CB-CB 4.29Å; K8-C29 WeakPolarHBondContact CD-O 3.36Å; F25-C29 HydrophobicContact CB-CB 4.42Å; H26-C29 HydrophobicContact CB-CB 4.07Å; H26-C29 WeakPolarHBondContact O-CA 3.21Å; H26-C29 WeakPolarHBondContact O-CB 3.45Å; H26-C29 PolarHBondContact O-N 2.86Å; K27-C29 PolarHBondContact O-N 2.81Å; C29-K31 PolarHBondContact O-N 3.03Å
30F89.4Confident87.7Confident5 Ų556 Ų562%0.02229%0.291CS..  trans-80.870.2-179.8-165.2-120.9000111.4L18 V20 F25 H26 K27 L39 F44 F51L18-F30 HydrophobicContact CD1-CB 3.61Å; L18-F30 HydrophobicContact CD1-CD1 3.81Å; L18-F30 HydrophobicContact CD1-CG 4.04Å; V20-F30 HydrophobicContact CB-CE2 4.32Å; V20-F30 HydrophobicContact CG1-CE2 4.29Å; V20-F30 HydrophobicContact CG1-CZ 4.36Å; V20-F30 HydrophobicContact CG2-CD2 4.17Å; V20-F30 HydrophobicContact CG2-CE1 4.11Å; V20-F30 HydrophobicContact CG2-CE2 3.65Å; V20-F30 HydrophobicContact CG2-CZ 3.63Å; F25-F30 HydrophobicContact CB-CB 3.86Å; F25-F30 HydrophobicContact CB-CD2 4.37Å; F25-F30 HydrophobicContact CB-CG 4.48Å; F25-F30 AromaticContact CD2-CD2 3.76Å; F25-F30 HydrophobicContact CD2-CD2 3.76Å; F25-F30 HydrophobicContact CD2-CE2 4.37Å; F25-F30 HydrophobicContact CE2-CD2 4.21Å; F25-F30 HydrophobicContact CE2-CE2 4.46Å; F25-F30 HydrophobicContact CG-CB 4.33Å; F25-F30 AromaticContact CG-CD2 3.97Å; F25-F30 HydrophobicContact CG-CD2 3.97Å; H26-F30 PolarHBondContact O-N 2.92Å; K27-F30 PolarHBondContact O-N 3.47Å; K27-F30 VanDerWaalsContact O-N 3.15Å; F30-L39 HydrophobicContact CD1-CB 3.56Å; F30-L39 HydrophobicContact CE1-CB 3.32Å; F30-L39 HydrophobicContact CE1-CD1 4.42Å; F30-L39 HydrophobicContact CE1-CG 4.5Å; F30-L39 HydrophobicContact CE2-CD1 4.46Å; F30-L39 HydrophobicContact CG-CB 4.35Å; F30-L39 HydrophobicContact CZ-CB 3.9Å; F30-L39 HydrophobicContact CZ-CD1 4.17Å; F30-L39 PolarHBondContact O-N 2.7Å; F30-F44 AromaticContact CE1-CD1 3.76Å; F30-F44 HydrophobicContact CE1-CD1 3.76Å; F30-F44 AromaticContact CE1-CE1 3.97Å; F30-F44 HydrophobicContact CE1-CE1 3.97Å; F30-F44 HydrophobicContact CE1-CG 4.14Å; F30-F44 HydrophobicContact CZ-CB 4.42Å; F30-F44 AromaticContact CZ-CD1 3.79Å; F30-F44 HydrophobicContact CZ-CD1 3.79Å; F30-F44 AromaticContact CZ-CD2 3.88Å; F30-F44 HydrophobicContact CZ-CD2 3.88Å; F30-F44 AromaticContact CZ-CE1 3.96Å; F30-F44 HydrophobicContact CZ-CE1 3.96Å; F30-F44 HydrophobicContact CZ-CE2 4.07Å; F30-F44 AromaticContact CZ-CG 3.76Å; F30-F44 HydrophobicContact CZ-CG 3.76Å; F30-F44 HydrophobicContact CZ-CZ 4.1Å; F30-F51 HydrophobicContact CE2-CB 4.43Å; F30-F51 AromaticContact CE2-CD1 3.67Å; F30-F51 HydrophobicContact CE2-CD1 3.67Å; F30-F51 HydrophobicContact CE2-CE1 4.32Å; F30-F51 HydrophobicContact CE2-CG 4.32Å
31K90.7Very high87.2Confident70 Ų7063.7 Ų63.730%0.30433%0.326SS..BIsolated β-bridgetrans-128.3146.5-177.466.7-177.5-178.6169.80111.9K8 C29 T33 N36 K37K8-K31 PolarHBondContact NZ-O 2.92Å; C29-K31 PolarHBondContact O-N 3.03Å; K31-T33 PolarHBondContact O-N 3.27Å; K31-N36 WeakPolarHBondContact CB-O 3.45Å; K31-N36 HydrophobicContact CD-CB 3.91Å; K31-N36 VanDerWaalsContact CD-OD1 3.26Å; K31-N36 WeakPolarHBondContact CD-OD1 3.42Å; K31-N36 WeakPolarHBondContact CE-OD1 3.45Å; K31-N36 HydrophobicContact CG-CB 4.46Å; K31-K37 VanDerWaalsContact CA-O 3.28Å; K31-K37 WeakPolarHBondContact CA-O 3.44Å
32C92Very high86.9Confident0 Ų060.9 Ų60.90%031%0.313CS..  trans-46.2131.4-179.2-167.10000111E34 C35 N36 K37 L39 F51 C53C32-E34 PolarHBondContact O-N 3.34Å; C32-C35 HydrophobicContact CB-CB 4.1Å; C32-C35 WeakPolarHBondContact CB-SG 3.18Å; C32-C35 PolarHBondContact O-N 3.09Å; C32-C35 PolarHBondContact SG-SG 2.99Å; C32-N36 WeakPolarHBondContact O-CA 3.42Å; C32-N36 PolarHBondContact O-N 3.32Å; C32-K37 PolarHBondContact N-O 3.04Å; C32-L39 HydrophobicContact CB-CD1 4.5Å; C32-L39 HydrophobicContact CB-CD2 4.21Å; C32-L39 HydrophobicContact CB-CG 4.46Å; C32-F51 VanDerWaalsContact CA-O 3.27Å; C32-F51 WeakPolarHBondContact CA-O 3.4Å; C32-C53 PolarHBondContact SG-N 3.03Å
33T89.2Confident86.9Confident47 Ų4755.5 Ų55.529%0.28829%0.292SS..THydrogen-bonded Turntrans-59.5-23-160.323.60000116K31 F51 S249 H250K31-T33 PolarHBondContact O-N 3.27Å; T33-F51 HydrophobicContact CG2-CB 4.43Å; T33-F51 HydrophobicContact CG2-CD2 4.33Å; T33-F51 PolarHBondContact N-O 3.49Å; T33-F51 PolarHBondContact OG1-O 3.3Å; T33-S249 CarbonylContact C-O 2.82Å; T33-S249 PolarHBondContact N-O 3.24Å; T33-S249 PolarHBondContact OG1-O 2.89Å; T33-H250 WeakPolarHBondContact OG1-CB 3.47Å; T33-H250 PolarHBondContact OG1-O 2.9Å
34E88.5Confident86.9Confident64 Ų6455.5 Ų55.530%0.29929%0.292SS..THydrogen-bonded Turntrans-133-22.3174.9-74.7166.4-160.400112.2C32 K248 S249 H250C32-E34 PolarHBondContact O-N 3.34Å; E34-K248 VanDerWaalsContact C-C 3.47Å; E34-K248 HydrophobicContact CB-CB 3.83Å; E34-K248 WeakPolarHBondContact O-CA 3.16Å; E34-K248 PolarHBondContact O-N 2.8Å; E34-S249 WeakPolarHBondContact CB-O 3.28Å; E34-S249 PolarHBondContact N-O 3.12Å; E34-S249 VanDerWaalsContact OE2-CA 3.28Å; E34-S249 WeakPolarHBondContact OE2-CA 3.43Å; E34-S249 VanDerWaalsContact OE2-CB 3.3Å; E34-S249 WeakPolarHBondContact OE2-CB 3.35Å; E34-S249 PolarHBondContact OE2-N 3.07Å; E34-S249 PolarHBondContact OE2-OG 3.48Å; E34-H250 CovalentContact OE1-CE1 1.74Å; E34-H250 IonicContact OE1-CE1 3.3Å; E34-H250 PolarHBondContact OE1-CE1 3.48Å; E34-H250 IonicContact OE1-CG 3.32Å; E34-H250 IonicContact OE1-ND1 2.98Å; E34-H250 PolarHBondContact OE1-ND1 2.98Å; E34-H250 IonicContact OE1-NE2 3.48Å; E34-H250 PolarHBondContact OE1-NE2 3.26Å; E34-H250 IonicContact OE2-CE1 2.73Å; E34-H250 PolarHBondContact OE2-CE1 3.24Å; E34-H250 IonicContact OE2-ND1 3.2Å
35C90.3Very high86.8Confident18 Ų1853.3 Ų53.312%0.12228%0.284CS..THydrogen-bonded Turntrans-88.6-13.1178.8109.20000114.3C32 K37 D56 K248C32-C35 HydrophobicContact CB-CB 4.1Å; C32-C35 WeakPolarHBondContact CB-SG 3.18Å; C32-C35 PolarHBondContact O-N 3.09Å; C32-C35 PolarHBondContact SG-SG 2.99Å; C35-K37 PolarHBondContact O-N 3.21Å; C35-K37 VanDerWaalsContact SG-CG 3.5Å; C35-D56 VanDerWaalsContact CB-OD2 3.32Å; C35-D56 WeakPolarHBondContact CB-OD2 3.38Å; C35-D56 PolarHBondContact SG-OD2 3.21Å; C35-K248 WeakPolarHBondContact CA-O 3.44Å; C35-K248 WeakPolarHBondContact CB-O 3.41Å; C35-K248 VanDerWaalsContact N-C 3.32Å
36N88Confident86.8Confident44 Ų4454.9 Ų54.924%0.23529%0.294CS..  trans55.76.7172.8-66.8-54.2000117.4K31 C32 S38 E247K31-N36 WeakPolarHBondContact CB-O 3.45Å; K31-N36 HydrophobicContact CD-CB 3.91Å; K31-N36 VanDerWaalsContact CD-OD1 3.26Å; K31-N36 WeakPolarHBondContact CD-OD1 3.42Å; K31-N36 WeakPolarHBondContact CE-OD1 3.45Å; K31-N36 HydrophobicContact CG-CB 4.46Å; C32-N36 WeakPolarHBondContact O-CA 3.42Å; C32-N36 PolarHBondContact O-N 3.32Å; N36-S38 PolarHBondContact O-N 3.27Å; N36-E247 VanDerWaalsContact CB-OE1 3.26Å; N36-E247 WeakPolarHBondContact CB-OE1 3.29Å; N36-E247 VanDerWaalsContact CG-OE1 3.31Å; N36-E247 PolarHBondContact ND2-OE1 2.85Å
37K86.8Confident86.5Confident109 Ų10955.5 Ų55.547%0.47430%0.296SS..  trans-54129.7160.4-67.3-179-171.8-169.10109.9K31 C32 C35 L39 D55K31-K37 VanDerWaalsContact CA-O 3.28Å; K31-K37 WeakPolarHBondContact CA-O 3.44Å; C32-K37 PolarHBondContact N-O 3.04Å; C35-K37 PolarHBondContact O-N 3.21Å; C35-K37 VanDerWaalsContact SG-CG 3.5Å; K37-L39 PolarHBondContact O-N 2.65Å; K37-D55 IonicContact NZ-OD2 3.26Å; K37-D55 PolarHBondContact NZ-OD2 3.27Å
38S87.5Confident86.4Confident75 Ų7557 Ų5752%0.52431%0.308SS..BIsolated β-bridgetrans-64.3124.9173.5-54.60000110.4N36 E40N36-S38 PolarHBondContact O-N 3.27Å; S38-E40 VanDerWaalsContact C-N 3.32Å
39L88Confident86.1Confident5 Ų553.7 Ų53.73%0.02630%0.303CS..  trans-91.55.6-175.6-61.2177.1000112.9F30 C32 K37 H41 F44 F51 Y52 C53F30-L39 HydrophobicContact CD1-CB 3.56Å; F30-L39 HydrophobicContact CE1-CB 3.32Å; F30-L39 HydrophobicContact CE1-CD1 4.42Å; F30-L39 HydrophobicContact CE1-CG 4.5Å; F30-L39 HydrophobicContact CE2-CD1 4.46Å; F30-L39 HydrophobicContact CG-CB 4.35Å; F30-L39 HydrophobicContact CZ-CB 3.9Å; F30-L39 HydrophobicContact CZ-CD1 4.17Å; F30-L39 PolarHBondContact O-N 2.7Å; C32-L39 HydrophobicContact CB-CD1 4.5Å; C32-L39 HydrophobicContact CB-CD2 4.21Å; C32-L39 HydrophobicContact CB-CG 4.46Å; K37-L39 PolarHBondContact O-N 2.65Å; L39-H41 VanDerWaalsContact C-N 3.32Å; L39-H41 PolarHBondContact O-N 2.96Å; L39-F44 HydrophobicContact CB-CB 4.27Å; L39-F44 HydrophobicContact CD1-CB 4.16Å; L39-F44 HydrophobicContact CD2-CB 4.45Å; L39-F51 HydrophobicContact CD1-CB 4.13Å; L39-Y52 WeakPolarHBondContact CD2-O 3.4Å; L39-C53 HydrophobicContact CD2-CB 3.6Å
40E79.5Confident86Confident62 Ų6253 Ų5329%0.2930%0.3SS..THydrogen-bonded Turntrans-57.2-40.1-179.8179.9172.7-155.400113.5L18 K27 S38L18-E40 HydrophobicContact CD1-CB 3.87Å; L18-E40 HydrophobicContact CD1-CG 4.01Å; L18-E40 HydrophobicContact CD2-CG 4.11Å; K27-E40 WeakPolarHBondContact CD-OE1 3.49Å; K27-E40 WeakPolarHBondContact CE-OE1 3.5Å; K27-E40 WeakPolarHBondContact CG-OE1 3.27Å; K27-E40 IonicContact NZ-OE1 3.23Å; K27-E40 PolarHBondContact NZ-OE1 2.68Å; S38-E40 VanDerWaalsContact C-N 3.32Å
41H74Confident86Confident170 Ų17053.6 Ų53.679%0.78730%0.303SS*.THydrogen-bonded Turntrans-107.38.5-171.2-62.690.4000113.5L39L39-H41 VanDerWaalsContact C-N 3.32Å; L39-H41 PolarHBondContact O-N 2.96Å
42G74.3Confident86.1Confident42 Ų4250.3 Ų50.343%0.43329%0.288SS..SBendtrans-134.7157.7-168.800000114.3F44G42-F44 PolarHBondContact O-N 3.47Å
43G84Confident86.1Confident32 Ų3250.8 Ų50.833%0.3329%0.291SS..  trans-63.9122.7171.400000111.2
44F88Confident86Confident85 Ų8550.8 Ų50.837%0.37329%0.288SS..EExtended strand (participates in β ladder)trans-123.8163.4-176.269.6-100.9000113V20 F30 L39 G42 V46 Y52V20-F44 HydrophobicContact CG1-CE2 3.58Å; V20-F44 HydrophobicContact CG1-CZ 3.8Å; V20-F44 HydrophobicContact CG2-CZ 4.07Å; F30-F44 AromaticContact CE1-CD1 3.76Å; F30-F44 HydrophobicContact CE1-CD1 3.76Å; F30-F44 AromaticContact CE1-CE1 3.97Å; F30-F44 HydrophobicContact CE1-CE1 3.97Å; F30-F44 HydrophobicContact CE1-CG 4.14Å; F30-F44 HydrophobicContact CZ-CB 4.42Å; F30-F44 AromaticContact CZ-CD1 3.79Å; F30-F44 HydrophobicContact CZ-CD1 3.79Å; F30-F44 AromaticContact CZ-CD2 3.88Å; F30-F44 HydrophobicContact CZ-CD2 3.88Å; F30-F44 AromaticContact CZ-CE1 3.96Å; F30-F44 HydrophobicContact CZ-CE1 3.96Å; F30-F44 HydrophobicContact CZ-CE2 4.07Å; F30-F44 AromaticContact CZ-CG 3.76Å; F30-F44 HydrophobicContact CZ-CG 3.76Å; F30-F44 HydrophobicContact CZ-CZ 4.1Å; L39-F44 HydrophobicContact CB-CB 4.27Å; L39-F44 HydrophobicContact CD1-CB 4.16Å; L39-F44 HydrophobicContact CD2-CB 4.45Å; G42-F44 PolarHBondContact O-N 3.47Å; F44-V46 HydrophobicContact CD2-CG2 3.48Å; F44-V46 VanDerWaalsContact CD2-CG2 3.48Å; F44-V46 HydrophobicContact CE2-CG2 3.52Å; F44-Y52 WeakPolarHBondContact CA-O 3.28Å; F44-Y52 WeakPolarHBondContact CB-O 3.22Å
45F88.9Confident86Confident34 Ų3451.1 Ų51.115%0.14929%0.292CS..EExtended strand (participates in β ladder)trans-131146.9-178.7-57.4-98.9000110.1F51 Y52 Y57 T251 G325F45-F51 CarbonylContact O-C 3.54Å; F45-F51 WeakPolarHBondContact O-CA 3.23Å; F45-Y52 PolarHBondContact N-O 3.21Å; F45-Y52 PolarHBondContact O-N 3.36Å; F45-Y57 HydrophobicContact CB-CD2 3.51Å; F45-Y57 HydrophobicContact CB-CE2 3.95Å; F45-Y57 HydrophobicContact CB-CG 4.29Å; F45-Y57 HydrophobicContact CD1-CD1 4.25Å; F45-Y57 AromaticContact CD1-CD2 3.67Å; F45-Y57 HydrophobicContact CD1-CD2 3.67Å; F45-Y57 HydrophobicContact CD1-CE1 4.28Å; F45-Y57 AromaticContact CD1-CE2 3.71Å; F45-Y57 HydrophobicContact CD1-CE2 3.71Å; F45-Y57 AromaticContact CD1-CG 3.99Å; F45-Y57 HydrophobicContact CD1-CG 3.99Å; F45-Y57 HydrophobicContact CD2-CD1 4.39Å; F45-Y57 AromaticContact CD2-CD2 3.81Å; F45-Y57 HydrophobicContact CD2-CD2 3.81Å; F45-Y57 AromaticContact CD2-CG 3.69Å; F45-Y57 HydrophobicContact CD2-CG 3.69Å; F45-Y57 HydrophobicContact CE1-CD1 4.12Å; F45-Y57 HydrophobicContact CE1-CD2 4.36Å; F45-Y57 HydrophobicContact CE1-CE1 4.18Å; F45-Y57 HydrophobicContact CE1-CE2 4.41Å; F45-Y57 HydrophobicContact CE1-CG 4.25Å; F45-Y57 HydrophobicContact CE2-CD1 4.3Å; F45-Y57 HydrophobicContact CE2-CG 4Å; F45-Y57 HydrophobicContact CG-CD1 4.4Å; F45-Y57 AromaticContact CG-CD2 3.37Å; F45-Y57 HydrophobicContact CG-CD2 3.37Å; F45-Y57 AromaticContact CG-CE2 3.86Å; F45-Y57 HydrophobicContact CG-CE2 3.86Å; F45-Y57 AromaticContact CG-CG 3.72Å; F45-Y57 HydrophobicContact CG-CG 3.72Å; F45-Y57 HydrophobicContact CZ-CD1 4.17Å; F45-Y57 HydrophobicContact CZ-CG 4.28Å; F45-T251 CarbonylContact C-O 3.16Å; F45-T251 WeakPolarHBondContact CB-O 3.34Å; F45-G325 VanDerWaalsContact CE1-O 3.27Å; F45-G325 WeakPolarHBondContact CE1-O 3.11Å; F45-G325 WeakPolarHBondContact CZ-O 3.46Å
46V89.5Confident86Confident34 Ų3450.4 Ų50.421%0.20629%0.287CS..  trans-148.6100.2-167.8-1720000115.2V20 F44 G50 F51 L252 S253V20-V46 HydrophobicContact CG1-CG2 3.99Å; F44-V46 HydrophobicContact CD2-CG2 3.48Å; F44-V46 VanDerWaalsContact CD2-CG2 3.48Å; F44-V46 HydrophobicContact CE2-CG2 3.52Å; V46-G50 WeakPolarHBondContact CA-O 3.39Å; V46-F51 HydrophobicContact CB-CD1 4.21Å; V46-F51 HydrophobicContact CB-CE1 4.29Å; V46-F51 HydrophobicContact CG1-CD1 3.65Å; V46-F51 HydrophobicContact CG1-CE1 3.32Å; V46-F51 HydrophobicContact CG1-CG 4.48Å; V46-F51 HydrophobicContact CG1-CZ 3.89Å; V46-F51 HydrophobicContact CG2-CD1 3.58Å; V46-F51 HydrophobicContact CG2-CE1 3.94Å; V46-L252 CarbonylContact C-O 3.53Å; V46-L252 WeakPolarHBondContact CA-O 3.4Å; V46-L252 PolarHBondContact N-O 3.05Å; V46-S253 PolarHBondContact O-OG 3.37Å
47K85.7Confident86.1Confident50 Ų5049.8 Ų49.822%0.21728%0.281CS..  trans-171.4176.9171.9-170.8-115.5173.9-153.70109.4G49 G50 T251 L252 D291K47-G49 PolarHBondContact O-N 2.87Å; K47-G50 PolarHBondContact N-O 3.2Å; K47-G50 PolarHBondContact O-N 3.46Å; K47-T251 WeakPolarHBondContact O-CB 3.29Å; K47-T251 WeakPolarHBondContact O-CG2 3.47Å; K47-L252 HydrophobicContact CB-CB 3.87Å; K47-L252 WeakPolarHBondContact CB-O 3.42Å; K47-L252 HydrophobicContact CD-CB 3.92Å; K47-L252 PolarHBondContact N-O 3.06Å; K47-D291 WeakPolarHBondContact CE-OD1 3.46Å; K47-D291 WeakPolarHBondContact CE-OD2 3.49Å; K47-D291 IonicContact NZ-OD1 3.66Å; K47-D291 PolarHBondContact NZ-OD1 3.31Å; K47-D291 IonicContact NZ-OD2 2.64Å; K47-D291 PolarHBondContact NZ-OD2 3.06Å
48D83.9Confident86.1Confident103 Ų10349.9 Ų49.955%0.55128%0.279SS*.THydrogen-bonded Turntrans50.718-158.5-59-17.9000112.1G50 T251D48-G50 PolarHBondContact O-N 2.78Å; D48-T251 HydrophobicContact CB-CG2 3.72Å; D48-T251 WeakPolarHBondContact OD2-CG2 3.31Å
49G82.4Confident86Confident57 Ų5753.3 Ų53.359%0.58828%0.28SS*.THydrogen-bonded Turntrans76.8-8.3-169.200000115.9K47 F51K47-G49 PolarHBondContact O-N 2.87Å; G49-F51 WeakPolarHBondContact O-CD2 3.49Å; G49-F51 WeakPolarHBondContact O-CE2 3.44Å
50G85.7Confident85.9Confident8 Ų858.9 Ų58.98%0.08230%0.302CS..  trans-77.6168.4-17900000114.3V46 K47 D48V46-G50 WeakPolarHBondContact CA-O 3.39Å; K47-G50 PolarHBondContact N-O 3.2Å; K47-G50 PolarHBondContact O-N 3.46Å; D48-G50 PolarHBondContact O-N 2.78Å
51F90.2Very high86.1Confident17 Ų1759.5 Ų59.58%0.07530%0.304CS..  trans-142.4113.6-177.8-63.9-90000109.4V20 K23 F25 F30 C32 T33 L39 F45 V46 G49 H250V20-F51 HydrophobicContact CG1-CE1 4.17Å; K23-F51 HydrophobicContact CD-CZ 3.95Å; F25-F51 HydrophobicContact CE1-CE2 4.45Å; F25-F51 HydrophobicContact CE1-CZ 4.37Å; F25-F51 AromaticContact CE2-CE1 3.88Å; F25-F51 HydrophobicContact CE2-CE1 3.88Å; F25-F51 HydrophobicContact CE2-CZ 4.02Å; F25-F51 HydrophobicContact CZ-CD1 4.5Å; F25-F51 AromaticContact CZ-CE1 3.74Å; F25-F51 HydrophobicContact CZ-CE1 3.74Å; F25-F51 AromaticContact CZ-CE2 3.91Å; F25-F51 HydrophobicContact CZ-CE2 3.91Å; F25-F51 AromaticContact CZ-CZ 3.42Å; F25-F51 HydrophobicContact CZ-CZ 3.42Å; F25-F51 VanDerWaalsContact CZ-CZ 3.42Å; F30-F51 HydrophobicContact CE2-CB 4.43Å; F30-F51 AromaticContact CE2-CD1 3.67Å; F30-F51 HydrophobicContact CE2-CD1 3.67Å; F30-F51 HydrophobicContact CE2-CE1 4.32Å; F30-F51 HydrophobicContact CE2-CG 4.32Å; C32-F51 VanDerWaalsContact CA-O 3.27Å; C32-F51 WeakPolarHBondContact CA-O 3.4Å; T33-F51 HydrophobicContact CG2-CB 4.43Å; T33-F51 HydrophobicContact CG2-CD2 4.33Å; T33-F51 PolarHBondContact N-O 3.49Å; T33-F51 PolarHBondContact OG1-O 3.3Å; L39-F51 HydrophobicContact CD1-CB 4.13Å; F45-F51 CarbonylContact O-C 3.54Å; F45-F51 WeakPolarHBondContact O-CA 3.23Å; V46-F51 HydrophobicContact CB-CD1 4.21Å; V46-F51 HydrophobicContact CB-CE1 4.29Å; V46-F51 HydrophobicContact CG1-CD1 3.65Å; V46-F51 HydrophobicContact CG1-CE1 3.32Å; V46-F51 HydrophobicContact CG1-CG 4.48Å; V46-F51 HydrophobicContact CG1-CZ 3.89Å; V46-F51 HydrophobicContact CG2-CD1 3.58Å; V46-F51 HydrophobicContact CG2-CE1 3.94Å; G49-F51 WeakPolarHBondContact O-CD2 3.49Å; G49-F51 WeakPolarHBondContact O-CE2 3.44Å; F51-H250 CarbonylContact C-O 3.59Å
52Y91.5Very high86.7Confident0 Ų053.3 Ų53.30%028%0.278CS..EExtended strand (participates in β ladder)trans-111.8154.5-162.1-131.2-17000115.3L39 F44 F45 D56 Y57 Y60 F61 S249 H250 T251L39-Y52 WeakPolarHBondContact CD2-O 3.4Å; F44-Y52 WeakPolarHBondContact CA-O 3.28Å; F44-Y52 WeakPolarHBondContact CB-O 3.22Å; F45-Y52 PolarHBondContact N-O 3.21Å; F45-Y52 PolarHBondContact O-N 3.36Å; Y52-D56 HydrophobicContact CD1-CB 3.61Å; Y52-D56 HydrophobicContact CE1-CB 2.97Å; Y52-D56 PolarHBondContact OH-O 2.96Å; Y52-D56 VanDerWaalsContact OH-O 3.07Å; Y52-Y57 AromaticContact CD2-CD2 3.68Å; Y52-Y57 HydrophobicContact CD2-CD2 3.68Å; Y52-Y57 HydrophobicContact CD2-CG 4.11Å; Y52-Y57 HydrophobicContact CE2-CD2 4.4Å; Y52-Y57 HydrophobicContact CG-CD2 4.49Å; Y52-Y60 VanDerWaalsContact OH-CB 3.25Å; Y52-Y60 WeakPolarHBondContact OH-CB 3.39Å; Y52-Y60 WeakPolarHBondContact OH-CD2 3.3Å; Y52-Y60 VanDerWaalsContact OH-CG 3.23Å; Y52-F61 HydrophobicContact CD2-CD2 4.2Å; Y52-F61 HydrophobicContact CD2-CE2 4.28Å; Y52-F61 AromaticContact CE2-CD2 3.57Å; Y52-F61 HydrophobicContact CE2-CD2 3.57Å; Y52-F61 AromaticContact CE2-CE2 3.55Å; Y52-F61 HydrophobicContact CE2-CE2 3.55Å; Y52-S249 WeakPolarHBondContact OH-CB 3.5Å; Y52-H250 WeakPolarHBondContact CA-O 3.39Å; Y52-H250 VanDerWaalsContact CB-O 3.32Å; Y52-H250 WeakPolarHBondContact CB-O 3.46Å; Y52-H250 WeakPolarHBondContact CD1-O 3.43Å; Y52-H250 VanDerWaalsContact CE1-C 3.5Å; Y52-H250 VanDerWaalsContact CE2-CA 3.48Å; Y52-H250 PolarHBondContact N-O 2.9Å; Y52-H250 WeakPolarHBondContact OH-CA 3.14Å; Y52-H250 PolarHBondContact OH-N 2.9Å; Y52-T251 WeakPolarHBondContact CD2-O 3.37Å; Y52-T251 VanDerWaalsContact CG-N 3.27Å
53C91.3Very high87.1Confident10 Ų1053.3 Ų53.37%0.06827%0.273CS..EExtended strand (participates in β ladder)trans-91.4160.8157.991.90000111.6C32 L39 D55 D56 Y57C32-C53 PolarHBondContact SG-N 3.03Å; L39-C53 HydrophobicContact CD2-CB 3.6Å; C53-D55 VanDerWaalsContact C-N 3.33Å; C53-D55 PolarHBondContact O-N 3.4Å; C53-D56 PolarHBondContact O-N 2.97Å; C53-D56 PolarHBondContact SG-OD2 3.39Å; C53-Y57 WeakPolarHBondContact O-CB 3.23Å; C53-Y57 PolarHBondContact O-N 2.9Å
54Q87.9Confident87.3Confident48 Ų4856 Ų5622%0.22428%0.276CS..Hα-helixtrans-58-37.6-178.717963.3101.700114.3R58Q54-R58 VanDerWaalsContact NE2-NE 3.15Å; Q54-R58 WeakPolarHBondContact O-CG 3.44Å; Q54-R58 PolarHBondContact O-N 3.42Å
55D89.1Confident87.4Confident70 Ų7052 Ų5237%0.37426%0.259SS..Hα-helixtrans-67-49.6-176.4-46.5-37.3000110.8K37 C53 R58 R59K37-D55 IonicContact NZ-OD2 3.26Å; K37-D55 PolarHBondContact NZ-OD2 3.27Å; C53-D55 VanDerWaalsContact C-N 3.33Å; C53-D55 PolarHBondContact O-N 3.4Å; D55-R58 WeakPolarHBondContact O-CB 3.4Å; D55-R58 PolarHBondContact O-N 3.16Å; D55-R59 WeakPolarHBondContact O-CG 3.44Å; D55-R59 PolarHBondContact O-N 3.24Å; D55-R59 VanDerWaalsContact O-N 3.1Å
56D90.6Very high87.1Confident3 Ų354.1 Ų54.12%0.01627%0.268CS..Hα-helixtrans-78.8-31.2-173-56.9-48.6000110.7C35 Y52 C53 R58 R59 Y60C35-D56 VanDerWaalsContact CB-OD2 3.32Å; C35-D56 WeakPolarHBondContact CB-OD2 3.38Å; C35-D56 PolarHBondContact SG-OD2 3.21Å; Y52-D56 HydrophobicContact CD1-CB 3.61Å; Y52-D56 HydrophobicContact CE1-CB 2.97Å; Y52-D56 PolarHBondContact OH-O 2.96Å; Y52-D56 VanDerWaalsContact OH-O 3.07Å; C53-D56 PolarHBondContact O-N 2.97Å; C53-D56 PolarHBondContact SG-OD2 3.39Å; D56-R58 PolarHBondContact O-N 2.86Å; D56-R59 PolarHBondContact O-N 3.35Å; D56-R59 VanDerWaalsContact O-N 3.08Å; D56-R59 WeakPolarHBondContact OD1-CD 3.21Å; D56-R59 IonicContact OD1-CZ 3.01Å; D56-R59 IonicContact OD1-NE 3.51Å; D56-R59 IonicContact OD1-NH1 2.63Å; D56-R59 PolarHBondContact OD1-NH1 2.77Å; D56-Y60 WeakPolarHBondContact O-CD2 3.31Å; D56-Y60 PolarHBondContact O-N 2.93Å; D56-Y60 VanDerWaalsContact O-N 3.09Å
57Y89.3Confident86.9Confident31 Ų3156.6 Ų56.612%0.12228%0.279CS..Hα-helixtrans-52.4-43167.7-177.1-86.5000112.1F45 Y52 C53 F61 V62 T251 L252F45-Y57 HydrophobicContact CB-CD2 3.51Å; F45-Y57 HydrophobicContact CB-CE2 3.95Å; F45-Y57 HydrophobicContact CB-CG 4.29Å; F45-Y57 HydrophobicContact CD1-CD1 4.25Å; F45-Y57 AromaticContact CD1-CD2 3.67Å; F45-Y57 HydrophobicContact CD1-CD2 3.67Å; F45-Y57 HydrophobicContact CD1-CE1 4.28Å; F45-Y57 AromaticContact CD1-CE2 3.71Å; F45-Y57 HydrophobicContact CD1-CE2 3.71Å; F45-Y57 AromaticContact CD1-CG 3.99Å; F45-Y57 HydrophobicContact CD1-CG 3.99Å; F45-Y57 HydrophobicContact CD2-CD1 4.39Å; F45-Y57 AromaticContact CD2-CD2 3.81Å; F45-Y57 HydrophobicContact CD2-CD2 3.81Å; F45-Y57 AromaticContact CD2-CG 3.69Å; F45-Y57 HydrophobicContact CD2-CG 3.69Å; F45-Y57 HydrophobicContact CE1-CD1 4.12Å; F45-Y57 HydrophobicContact CE1-CD2 4.36Å; F45-Y57 HydrophobicContact CE1-CE1 4.18Å; F45-Y57 HydrophobicContact CE1-CE2 4.41Å; F45-Y57 HydrophobicContact CE1-CG 4.25Å; F45-Y57 HydrophobicContact CE2-CD1 4.3Å; F45-Y57 HydrophobicContact CE2-CG 4Å; F45-Y57 HydrophobicContact CG-CD1 4.4Å; F45-Y57 AromaticContact CG-CD2 3.37Å; F45-Y57 HydrophobicContact CG-CD2 3.37Å; F45-Y57 AromaticContact CG-CE2 3.86Å; F45-Y57 HydrophobicContact CG-CE2 3.86Å; F45-Y57 AromaticContact CG-CG 3.72Å; F45-Y57 HydrophobicContact CG-CG 3.72Å; F45-Y57 HydrophobicContact CZ-CD1 4.17Å; F45-Y57 HydrophobicContact CZ-CG 4.28Å; Y52-Y57 AromaticContact CD2-CD2 3.68Å; Y52-Y57 HydrophobicContact CD2-CD2 3.68Å; Y52-Y57 HydrophobicContact CD2-CG 4.11Å; Y52-Y57 HydrophobicContact CE2-CD2 4.4Å; Y52-Y57 HydrophobicContact CG-CD2 4.49Å; C53-Y57 WeakPolarHBondContact O-CB 3.23Å; C53-Y57 PolarHBondContact O-N 2.9Å; Y57-F61 HydrophobicContact CD2-CD2 4.46Å; Y57-F61 HydrophobicContact CE2-CB 4.36Å; Y57-F61 HydrophobicContact CE2-CD2 4.48Å; Y57-F61 PolarHBondContact O-N 3.35Å; Y57-F61 VanDerWaalsContact O-N 3.08Å; Y57-V62 HydrophobicContact CD1-CG2 4.47Å; Y57-V62 HydrophobicContact CE1-CG2 4.28Å; Y57-T251 WeakPolarHBondContact CD2-O 3.46Å; Y57-L252 HydrophobicContact CE2-CB 4.46Å; Y57-L252 HydrophobicContact CE2-CD2 4.12Å; Y57-L252 HydrophobicContact CE2-CG 3.85Å; Y57-L252 VanDerWaalsContact OH-CD2 3.3Å; Y57-L252 WeakPolarHBondContact OH-CD2 3.19Å
58R87.7Confident86.9Confident112 Ų11256.3 Ų56.342%0.42328%0.283SS..Hα-helixtrans-66.2-49.7174.3-67.1172.9-168.9-173.73.2111.1Q54 D55 D56 Y60 V62 D71Q54-R58 VanDerWaalsContact NE2-NE 3.15Å; Q54-R58 WeakPolarHBondContact O-CG 3.44Å; Q54-R58 PolarHBondContact O-N 3.42Å; D55-R58 WeakPolarHBondContact O-CB 3.4Å; D55-R58 PolarHBondContact O-N 3.16Å; D56-R58 PolarHBondContact O-N 2.86Å; R58-Y60 VanDerWaalsContact C-N 3.27Å; R58-Y60 PolarHBondContact O-N 2.81Å; R58-Y60 VanDerWaalsContact O-N 3.16Å; R58-V62 HydrophobicContact CB-CG2 4.29Å; R58-V62 HydrophobicContact CG-CG2 4.14Å; R58-V62 WeakPolarHBondContact O-CB 3.44Å; R58-V62 PolarHBondContact O-N 2.9Å; R58-D71 WeakPolarHBondContact CB-OD2 3.22Å
59R85.2Confident86.9Confident147 Ų14755.5 Ų55.556%0.55529%0.286SS*.Hα-helixtrans-54.5-36.3-177-72.2164.3171.3179.6-8.2114.5D55 D56D55-R59 WeakPolarHBondContact O-CG 3.44Å; D55-R59 PolarHBondContact O-N 3.24Å; D55-R59 VanDerWaalsContact O-N 3.1Å; D56-R59 PolarHBondContact O-N 3.35Å; D56-R59 VanDerWaalsContact O-N 3.08Å; D56-R59 WeakPolarHBondContact OD1-CD 3.21Å; D56-R59 IonicContact OD1-CZ 3.01Å; D56-R59 IonicContact OD1-NE 3.51Å; D56-R59 IonicContact OD1-NH1 2.63Å; D56-R59 PolarHBondContact OD1-NH1 2.77Å
60Y84.4Confident87Confident122 Ų12258.5 Ų58.548%0.47828%0.284SS..Hα-helixtrans-111.4-23.5-172-68.9-103.8000115.5Y52 D56 R58Y52-Y60 VanDerWaalsContact OH-CB 3.25Å; Y52-Y60 WeakPolarHBondContact OH-CB 3.39Å; Y52-Y60 WeakPolarHBondContact OH-CD2 3.3Å; Y52-Y60 VanDerWaalsContact OH-CG 3.23Å; D56-Y60 WeakPolarHBondContact O-CD2 3.31Å; D56-Y60 PolarHBondContact O-N 2.93Å; D56-Y60 VanDerWaalsContact O-N 3.09Å; R58-Y60 VanDerWaalsContact C-N 3.27Å; R58-Y60 PolarHBondContact O-N 2.81Å; R58-Y60 VanDerWaalsContact O-N 3.16Å
61F85.4Confident87Confident74 Ų7460.4 Ų60.433%0.32529%0.293SS..Hα-helixtrans-122.7-14.5-178.1-63.5-65.7000115.9Y52 Y57 A63 H250 T251Y52-F61 HydrophobicContact CD2-CD2 4.2Å; Y52-F61 HydrophobicContact CD2-CE2 4.28Å; Y52-F61 AromaticContact CE2-CD2 3.57Å; Y52-F61 HydrophobicContact CE2-CD2 3.57Å; Y52-F61 AromaticContact CE2-CE2 3.55Å; Y52-F61 HydrophobicContact CE2-CE2 3.55Å; Y57-F61 HydrophobicContact CD2-CD2 4.46Å; Y57-F61 HydrophobicContact CE2-CB 4.36Å; Y57-F61 HydrophobicContact CE2-CD2 4.48Å; Y57-F61 PolarHBondContact O-N 3.35Å; Y57-F61 VanDerWaalsContact O-N 3.08Å; F61-A63 PolarHBondContact O-N 2.87Å; F61-H250 AromaticContact CE2-CD2 3.89Å; F61-H250 AromaticContact CZ-CD2 3.75Å; F61-T251 HydrophobicContact CD2-CG2 4.44Å; F61-T251 HydrophobicContact CE1-CG2 4.36Å; F61-T251 HydrophobicContact CE2-CG2 3.6Å; F61-T251 HydrophobicContact CZ-CG2 3.55Å
62V85Confident86.6Confident41 Ų4160.1 Ų60.125%0.24829%0.292CS..SBendtrans-77.6123.8166.9173.90000107.8Y57 R58 D71Y57-V62 HydrophobicContact CD1-CG2 4.47Å; Y57-V62 HydrophobicContact CE1-CG2 4.28Å; R58-V62 HydrophobicContact CB-CG2 4.29Å; R58-V62 HydrophobicContact CG-CG2 4.14Å; R58-V62 WeakPolarHBondContact O-CB 3.44Å; R58-V62 PolarHBondContact O-N 2.9Å; V62-D71 HydrophobicContact CG1-CB 3.85Å
63A84.4Confident86.1Confident41 Ų4165.1 Ų65.134%0.33932%0.322SS..  trans-63137.8174.800000109.4F61 L72 L322F61-A63 PolarHBondContact O-N 2.87Å; A63-L72 HydrophobicContact CB-CD1 3.84Å; A63-L72 WeakPolarHBondContact O-CB 3.5Å; A63-L72 WeakPolarHBondContact O-CD1 3.31Å; A63-L72 VanDerWaalsContact O-CG 3.24Å; A63-L72 WeakPolarHBondContact O-CG 3.45Å; A63-L72 PolarHBondContact O-N 2.86Å; A63-L322 HydrophobicContact CB-CD1 4.32Å
64K87.4Confident85.5Confident89 Ų8966.8 Ų66.839%0.38734%0.341SS..BIsolated β-bridgetrans-110.5152.6-177.9-65.1-178173.4-168.20111.2E70 D71K64-E70 WeakPolarHBondContact CA-O 3.31Å; K64-D71 WeakPolarHBondContact CE-OD1 3.48Å
65C89.3Confident85.1Confident2 Ų267.6 Ų67.61%0.01435%0.345CS..  trans-73.7131.2176.1-178.70000111.4I67 C68 S69 E70 L72 S83 H85 C88C65-I67 PolarHBondContact O-N 3.2Å; C65-I67 VanDerWaalsContact O-N 3.1Å; C65-I67 PolarHBondContact SG-N 2.81Å; C65-C68 VanDerWaalsContact CB-SG 3.57Å; C65-S69 WeakPolarHBondContact O-CA 3.38Å; C65-S69 PolarHBondContact O-N 2.97Å; C65-E70 PolarHBondContact N-O 2.97Å; C65-L72 HydrophobicContact CB-CD2 3.89Å; C65-S83 WeakPolarHBondContact CA-O 3.47Å; C65-H85 VanDerWaalsContact CB-ND1 3.28Å; C65-H85 WeakPolarHBondContact CB-ND1 3.41Å; C65-C88 VanDerWaalsContact SG-CB 3.59Å
66K83.8Confident84.9Confident78 Ų7865 Ų6534%0.33933%0.332SS..THydrogen-bonded Turntrans-60.9-20.1175.4-162.5-173.5-177.9179.80113.7F82 F84 E109K66-F82 HydrophobicContact CB-CD1 4.37Å; K66-F82 HydrophobicContact CD-CD1 3.72Å; K66-F82 HydrophobicContact CD-CD2 3.95Å; K66-F82 HydrophobicContact CD-CE1 3.8Å; K66-F82 HydrophobicContact CD-CE2 4.02Å; K66-F82 HydrophobicContact CD-CG 3.8Å; K66-F82 HydrophobicContact CD-CZ 3.95Å; K66-F82 HydrophobicContact CG-CD1 4.24Å; K66-F82 HydrophobicContact CG-CE1 4.45Å; K66-F84 HydrophobicContact CB-CD1 4.48Å; K66-F84 HydrophobicContact CB-CE1 3.8Å; K66-F84 HydrophobicContact CB-CZ 4.33Å; K66-E109 IonicContact NZ-OE1 3.88Å; K66-E109 PolarHBondContact NZ-OE1 2.83Å; K66-E109 IonicContact NZ-OE2 2.73Å; K66-E109 PolarHBondContact NZ-OE2 3.49Å
67I83.9Confident84.5Confident85 Ų8566 Ų6644%0.43634%0.338SS..THydrogen-bonded Turntrans-98.1-46.8-170.9-64.9171.3000112.6C65 F84 C88C65-I67 PolarHBondContact O-N 3.2Å; C65-I67 VanDerWaalsContact O-N 3.1Å; C65-I67 PolarHBondContact SG-N 2.81Å; I67-F84 HydrophobicContact CD1-CD1 3.67Å; I67-F84 HydrophobicContact CD1-CE1 3.77Å; I67-F84 HydrophobicContact CG1-CD1 3.98Å; I67-F84 HydrophobicContact CG1-CE1 3.93Å; I67-C88 HydrophobicContact CB-CB 4.27Å; I67-C88 WeakPolarHBondContact CD1-O 3.13Å; I67-C88 HydrophobicContact CG2-CB 4.46Å
68C87.3Confident84.3Confident44 Ų4466.8 Ų66.830%0.29735%0.346SS..THydrogen-bonded Turntrans-101.1-8.617660.50000114.3C65 E70 H85 C88C65-C68 VanDerWaalsContact CB-SG 3.57Å; C68-E70 HydrophobicContact CB-CG 4.07Å; C68-E70 PolarHBondContact O-N 3.27Å; C68-E70 VanDerWaalsContact O-N 3.12Å; C68-E70 PolarHBondContact SG-OE2 3.21Å; C68-H85 PolarHBondContact SG-CE1 3.07Å; C68-C88 VanDerWaalsContact SG-SG 3.67Å
69S83.2Confident83.9Confident87 Ų8761.5 Ų61.561%0.60833%0.326SS*.  trans61.95.1-173.2-55.10000116.1C65C65-S69 WeakPolarHBondContact O-CA 3.38Å; C65-S69 PolarHBondContact O-N 2.97Å
70E84.8Confident83.6Confident119 Ų11959.8 Ų59.856%0.55633%0.327SS*.  trans-77.4157.3177.2-58.4169.1152.300112.4K64 C65 C68K64-E70 WeakPolarHBondContact CA-O 3.31Å; C65-E70 PolarHBondContact N-O 2.97Å; C68-E70 HydrophobicContact CB-CG 4.07Å; C68-E70 PolarHBondContact O-N 3.27Å; C68-E70 VanDerWaalsContact O-N 3.12Å; C68-E70 PolarHBondContact SG-OE2 3.21Å
71D84.7Confident83.3Confident49 Ų4961 Ų6126%0.26234%0.343SS..BIsolated β-bridgetrans-60.1133.6173.3-70.6-1.7000111.1R58 V62 K64 T73 H85R58-D71 WeakPolarHBondContact CB-OD2 3.22Å; V62-D71 HydrophobicContact CG1-CB 3.85Å; K64-D71 WeakPolarHBondContact CE-OD1 3.48Å; D71-T73 PolarHBondContact O-N 3.2Å; D71-T73 VanDerWaalsContact O-N 3.08Å; D71-H85 PolarHBondContact O-NE2 3.43Å
72L83Confident83.2Confident10 Ų1061 Ų615%0.05234%0.343CS..  trans-77.797.3-178.1-71.7167.9000112A63 C65 V76 H85 L322A63-L72 HydrophobicContact CB-CD1 3.84Å; A63-L72 WeakPolarHBondContact O-CB 3.5Å; A63-L72 WeakPolarHBondContact O-CD1 3.31Å; A63-L72 VanDerWaalsContact O-CG 3.24Å; A63-L72 WeakPolarHBondContact O-CG 3.45Å; A63-L72 PolarHBondContact O-N 2.86Å; C65-L72 HydrophobicContact CB-CD2 3.89Å; L72-V76 HydrophobicContact CB-CG2 3.88Å; L72-V76 HydrophobicContact CD1-CG1 4Å; L72-V76 HydrophobicContact CD2-CG1 4.31Å; L72-V76 HydrophobicContact CD2-CG2 4.45Å; L72-H85 VanDerWaalsContact CD2-N 3.31Å; L72-L322 HydrophobicContact CB-CD1 4.34Å
73T80.2Confident83.3Confident105 Ų10560.5 Ų60.564%0.64434%0.34SS*.  trans-98.9144.3177.553.30000111.8D71 E75D71-T73 PolarHBondContact O-N 3.2Å; D71-T73 VanDerWaalsContact O-N 3.08Å; T73-E75 PolarHBondContact O-N 2.81Å
74G78.3Confident83.4Confident45 Ų4558.5 Ų58.546%0.46432%0.324SS..SBendtrans69.9-124.3177.300000113.8F321G74-F321 WeakPolarHBondContact O-CD1 3.48Å
75E79.6Confident83.5Confident66 Ų6655.5 Ų55.531%0.30831%0.312SS..BIsolated β-bridgetrans-94119-172.1-62.4-173.197.700112.3T73 R86 S319 F321T73-E75 PolarHBondContact O-N 2.81Å; E75-R86 HydrophobicContact CB-CG 4.36Å; E75-R86 VanDerWaalsContact CD-NH1 3.26Å; E75-R86 VanDerWaalsContact CD-NH2 3.3Å; E75-R86 IonicContact OE1-CZ 3.14Å; E75-R86 IonicContact OE1-NE 2.62Å; E75-R86 IonicContact OE1-NH1 2.92Å; E75-R86 PolarHBondContact OE1-NH1 3.38Å; E75-R86 IonicContact OE1-NH2 1.74Å; E75-R86 PolarHBondContact OE1-NH2 3.43Å; E75-R86 IonicContact OE2-CZ 2.72Å; E75-R86 IonicContact OE2-NE 3.42Å; E75-R86 IonicContact OE2-NH1 3.14Å; E75-R86 PolarHBondContact OE2-NH1 3.27Å; E75-R86 IonicContact OE2-NH2 3.86Å; E75-S319 VanDerWaalsContact OE1-CB 3.3Å; E75-S319 WeakPolarHBondContact OE1-CB 3.35Å; E75-F321 HydrophobicContact CG-CD1 4.17Å; E75-F321 HydrophobicContact CG-CE1 3.43Å; E75-F321 VanDerWaalsContact CG-CE1 3.43Å; E75-F321 HydrophobicContact CG-CZ 3.72Å
76V85.4Confident83.3Confident16 Ų1660.3 Ų60.310%0.09733%0.329CS..EExtended strand (participates in β ladder)trans-106.7133.4-172.7-177.70000111.3L72 T78 L322L72-V76 HydrophobicContact CB-CG2 3.88Å; L72-V76 HydrophobicContact CD1-CG1 4Å; L72-V76 HydrophobicContact CD2-CG1 4.31Å; L72-V76 HydrophobicContact CD2-CG2 4.45Å; V76-T78 HydrophobicContact CG1-CG2 4.23Å; V76-L322 HydrophobicContact CG2-CD1 4.21Å; V76-L322 HydrophobicContact CG2-CG 4.36Å
77V83.2Confident83.4Confident22 Ų2259 Ų5913%0.13334%0.338CS..EExtended strand (participates in β ladder)trans-93.9129.7165.1-175.50000108.2S83 F84 R86 F89 L313V77-S83 CarbonylContact O-C 3.48Å; V77-S83 WeakPolarHBondContact O-CA 3.43Å; V77-F84 PolarHBondContact N-O 3.16Å; V77-F84 PolarHBondContact O-N 3.28Å; V77-R86 HydrophobicContact CG2-CG 4.01Å; V77-F89 HydrophobicContact CB-CB 4.27Å; V77-F89 HydrophobicContact CB-CD1 4.37Å; V77-F89 HydrophobicContact CB-CG 4.21Å; V77-F89 HydrophobicContact CG1-CB 4.45Å; V77-F89 HydrophobicContact CG1-CD1 3.71Å; V77-F89 HydrophobicContact CG1-CD2 4.27Å; V77-F89 HydrophobicContact CG1-CE1 4.02Å; V77-F89 HydrophobicContact CG1-CG 3.87Å; V77-F89 HydrophobicContact CG1-CZ 4.41Å; V77-F89 HydrophobicContact CG2-CB 4.36Å; V77-F89 HydrophobicContact CG2-CD1 4.48Å; V77-L313 HydrophobicContact CG1-CD2 4.01Å
78T84.9Confident83.5Confident48 Ų4856 Ų5629%0.29432%0.324SS..EExtended strand (participates in β ladder)trans-112.2122.4171.772.50000109.5V76 F82 R320V76-T78 HydrophobicContact CG1-CG2 4.23Å; T78-F82 CarbonylContact C-O 3.55Å; T78-F82 VanDerWaalsContact CA-O 3.31Å; T78-F82 WeakPolarHBondContact CA-O 3.47Å; T78-R320 VanDerWaalsContact OG1-CZ 3.28Å; T78-R320 PolarHBondContact OG1-NH1 3.18Å; T78-R320 PolarHBondContact OG1-NH2 3.01Å
79A78.9Confident83.5Confident2 Ų253.9 Ų53.92%0.01731%0.31CS..EExtended strand (participates in β ladder)trans-124.9126.917600000109.5N81 F82 F84 F89 F111 F311A79-N81 PolarHBondContact O-N 3.01Å; A79-F82 PolarHBondContact N-O 3.02Å; A79-F82 PolarHBondContact O-N 3.21Å; A79-F84 HydrophobicContact CB-CE2 4.05Å; A79-F89 HydrophobicContact CB-CE2 3.68Å; A79-F89 HydrophobicContact CB-CZ 4.04Å; A79-F111 HydrophobicContact CB-CE1 3.8Å; A79-F111 HydrophobicContact CB-CZ 4.2Å; A79-F311 HydrophobicContact CB-CE2 3.66Å; A79-F311 HydrophobicContact CB-CZ 3.78Å
80L78.2Confident83.8Confident110 Ų11054.2 Ų54.258%0.57630%0.3SS*.THydrogen-bonded Turntrans50.7-119.9-167-53.5179.6000110.5V106L80-V106 HydrophobicContact CD1-CB 4.33Å; L80-V106 HydrophobicContact CD1-CG1 4.19Å; L80-V106 HydrophobicContact CD1-CG2 3.84Å; L80-V106 HydrophobicContact CG-CG2 4.32Å
81N78Confident84.1Confident149 Ų14948.6 Ų48.680%0.79727%0.274SS*.THydrogen-bonded Turntrans-95.2-3.7178.6-66.1-10.3000113.7A79A79-N81 PolarHBondContact O-N 3.01Å
82F83.7Confident84.2Confident74 Ų7450.9 Ų50.933%0.32529%0.287SS..EExtended strand (participates in β ladder)trans-103.9151.8-173.2-61.4-66000111.9K66 T78 A79 F84 E109K66-F82 HydrophobicContact CB-CD1 4.37Å; K66-F82 HydrophobicContact CD-CD1 3.72Å; K66-F82 HydrophobicContact CD-CD2 3.95Å; K66-F82 HydrophobicContact CD-CE1 3.8Å; K66-F82 HydrophobicContact CD-CE2 4.02Å; K66-F82 HydrophobicContact CD-CG 3.8Å; K66-F82 HydrophobicContact CD-CZ 3.95Å; K66-F82 HydrophobicContact CG-CD1 4.24Å; K66-F82 HydrophobicContact CG-CE1 4.45Å; T78-F82 CarbonylContact C-O 3.55Å; T78-F82 VanDerWaalsContact CA-O 3.31Å; T78-F82 WeakPolarHBondContact CA-O 3.47Å; A79-F82 PolarHBondContact N-O 3.02Å; A79-F82 PolarHBondContact O-N 3.21Å; F82-F84 HydrophobicContact CB-CE1 4.42Å; F82-F84 HydrophobicContact CB-CE2 3.51Å; F82-F84 HydrophobicContact CB-CZ 3.43Å; F82-F84 VanDerWaalsContact CB-CZ 3.43Å; F82-F84 HydrophobicContact CG-CZ 4.39Å; F82-E109 WeakPolarHBondContact CE2-OE1 3.4Å
83S86.8Confident84.3Confident29 Ų2955.3 Ų55.320%0.20331%0.306CS..EExtended strand (participates in β ladder)trans-121.7147.1179.6-58.80000110.2C65 V77C65-S83 WeakPolarHBondContact CA-O 3.47Å; V77-S83 CarbonylContact O-C 3.48Å; V77-S83 WeakPolarHBondContact O-CA 3.43Å
84F87.4Confident84.7Confident0 Ų052.2 Ų52.20%029%0.288CS..EExtended strand (participates in β ladder)trans-147.4145.6-168.5-51.4-94.1000111.2K66 I67 V77 A79 F82 F89 F111K66-F84 HydrophobicContact CB-CD1 4.48Å; K66-F84 HydrophobicContact CB-CE1 3.8Å; K66-F84 HydrophobicContact CB-CZ 4.33Å; I67-F84 HydrophobicContact CD1-CD1 3.67Å; I67-F84 HydrophobicContact CD1-CE1 3.77Å; I67-F84 HydrophobicContact CG1-CD1 3.98Å; I67-F84 HydrophobicContact CG1-CE1 3.93Å; V77-F84 PolarHBondContact N-O 3.16Å; V77-F84 PolarHBondContact O-N 3.28Å; A79-F84 HydrophobicContact CB-CE2 4.05Å; F82-F84 HydrophobicContact CB-CE1 4.42Å; F82-F84 HydrophobicContact CB-CE2 3.51Å; F82-F84 HydrophobicContact CB-CZ 3.43Å; F82-F84 VanDerWaalsContact CB-CZ 3.43Å; F82-F84 HydrophobicContact CG-CZ 4.39Å; F84-F89 HydrophobicContact CB-CB 3.98Å; F84-F89 HydrophobicContact CB-CD2 4.32Å; F84-F89 HydrophobicContact CD1-CD2 4.47Å; F84-F89 AromaticContact CD2-CD2 3.78Å; F84-F89 HydrophobicContact CD2-CD2 3.78Å; F84-F89 HydrophobicContact CD2-CE2 4.34Å; F84-F89 HydrophobicContact CE2-CD2 4.2Å; F84-F89 HydrophobicContact CE2-CE2 4.39Å; F84-F89 HydrophobicContact CG-CB 4.47Å; F84-F89 AromaticContact CG-CD2 3.95Å; F84-F89 HydrophobicContact CG-CD2 3.95Å; F84-F111 AromaticContact CE1-CE2 3.83Å; F84-F111 HydrophobicContact CE1-CE2 3.83Å; F84-F111 HydrophobicContact CE1-CZ 4.4Å; F84-F111 HydrophobicContact CE2-CE2 4.15Å; F84-F111 AromaticContact CE2-CZ 3.92Å; F84-F111 HydrophobicContact CE2-CZ 3.92Å; F84-F111 HydrophobicContact CZ-CD2 4.49Å; F84-F111 AromaticContact CZ-CE2 3.38Å; F84-F111 HydrophobicContact CZ-CE2 3.38Å; F84-F111 AromaticContact CZ-CZ 3.51Å; F84-F111 HydrophobicContact CZ-CZ 3.51Å
85H89.1Confident85.1Confident26 Ų2654 Ų5412%0.1229%0.293CS..EExtended strand (participates in β ladder)trans-66.7151.3164-47.678.4000109.5C65 C68 D71 L72 G87 C88 F89C65-H85 VanDerWaalsContact CB-ND1 3.28Å; C65-H85 WeakPolarHBondContact CB-ND1 3.41Å; C68-H85 PolarHBondContact SG-CE1 3.07Å; D71-H85 PolarHBondContact O-NE2 3.43Å; L72-H85 VanDerWaalsContact CD2-N 3.31Å; H85-G87 PolarHBondContact O-N 3.46Å; H85-C88 HydrophobicContact CB-CB 4.33Å; H85-C88 PolarHBondContact O-N 2.95Å; H85-F89 PolarHBondContact O-N 2.61Å; H85-F89 VanDerWaalsContact O-N 3.11Å
86R85.4Confident85.3Confident103 Ų10356.1 Ų56.139%0.38931%0.305SS..THydrogen-bonded Turntrans-53.8-36.2177.4-76.7-176.5170.8-174.63.4114.1E75 V77E75-R86 HydrophobicContact CB-CG 4.36Å; E75-R86 VanDerWaalsContact CD-NH1 3.26Å; E75-R86 VanDerWaalsContact CD-NH2 3.3Å; E75-R86 IonicContact OE1-CZ 3.14Å; E75-R86 IonicContact OE1-NE 2.62Å; E75-R86 IonicContact OE1-NH1 2.92Å; E75-R86 PolarHBondContact OE1-NH1 3.38Å; E75-R86 IonicContact OE1-NH2 1.74Å; E75-R86 PolarHBondContact OE1-NH2 3.43Å; E75-R86 IonicContact OE2-CZ 2.72Å; E75-R86 IonicContact OE2-NE 3.42Å; E75-R86 IonicContact OE2-NH1 3.14Å; E75-R86 PolarHBondContact OE2-NH1 3.27Å; E75-R86 IonicContact OE2-NH2 3.86Å; V77-R86 HydrophobicContact CG2-CG 4.01Å
87G84.9Confident85.3Confident51 Ų5158.7 Ų58.753%0.52632%0.321SS..THydrogen-bonded Turntrans-76.1-22.3176.200000114.8H85H85-G87 PolarHBondContact O-N 3.46Å
88C86.4Confident85.4Confident20 Ų2058.5 Ų58.514%0.13532%0.318CS..THydrogen-bonded Turntrans-84-30.7178.3-62.70000112.1C65 I67 C68 H85 K90C65-C88 VanDerWaalsContact SG-CB 3.59Å; I67-C88 HydrophobicContact CB-CB 4.27Å; I67-C88 WeakPolarHBondContact CD1-O 3.13Å; I67-C88 HydrophobicContact CG2-CB 4.46Å; C68-C88 VanDerWaalsContact SG-SG 3.67Å; H85-C88 HydrophobicContact CB-CB 4.33Å; H85-C88 PolarHBondContact O-N 2.95Å; C88-K90 PolarHBondContact O-N 2.97Å
89F87.1Confident85.2Confident0 Ų065 Ų650%034%0.337CS..  trans-77.284-179.3-167-106.6000111.2V77 A79 F84 H85 F98 V104 F111 F311 L313V77-F89 HydrophobicContact CB-CB 4.27Å; V77-F89 HydrophobicContact CB-CD1 4.37Å; V77-F89 HydrophobicContact CB-CG 4.21Å; V77-F89 HydrophobicContact CG1-CB 4.45Å; V77-F89 HydrophobicContact CG1-CD1 3.71Å; V77-F89 HydrophobicContact CG1-CD2 4.27Å; V77-F89 HydrophobicContact CG1-CE1 4.02Å; V77-F89 HydrophobicContact CG1-CG 3.87Å; V77-F89 HydrophobicContact CG1-CZ 4.41Å; V77-F89 HydrophobicContact CG2-CB 4.36Å; V77-F89 HydrophobicContact CG2-CD1 4.48Å; A79-F89 HydrophobicContact CB-CE2 3.68Å; A79-F89 HydrophobicContact CB-CZ 4.04Å; F84-F89 HydrophobicContact CB-CB 3.98Å; F84-F89 HydrophobicContact CB-CD2 4.32Å; F84-F89 HydrophobicContact CD1-CD2 4.47Å; F84-F89 AromaticContact CD2-CD2 3.78Å; F84-F89 HydrophobicContact CD2-CD2 3.78Å; F84-F89 HydrophobicContact CD2-CE2 4.34Å; F84-F89 HydrophobicContact CE2-CD2 4.2Å; F84-F89 HydrophobicContact CE2-CE2 4.39Å; F84-F89 HydrophobicContact CG-CB 4.47Å; F84-F89 AromaticContact CG-CD2 3.95Å; F84-F89 HydrophobicContact CG-CD2 3.95Å; H85-F89 PolarHBondContact O-N 2.61Å; H85-F89 VanDerWaalsContact O-N 3.11Å; F89-F98 HydrophobicContact CD1-CB 3.78Å; F89-F98 AromaticContact CD1-CD2 3.48Å; F89-F98 HydrophobicContact CD1-CD2 3.48Å; F89-F98 VanDerWaalsContact CD1-CD2 3.48Å; F89-F98 HydrophobicContact CD1-CE2 4.47Å; F89-F98 HydrophobicContact CD1-CG 4.06Å; F89-F98 HydrophobicContact CE1-CB 3.69Å; F89-F98 AromaticContact CE1-CD2 3.32Å; F89-F98 HydrophobicContact CE1-CD2 3.32Å; F89-F98 HydrophobicContact CE1-CE2 4.16Å; F89-F98 AromaticContact CE1-CG 3.79Å; F89-F98 HydrophobicContact CE1-CG 3.79Å; F89-F98 HydrophobicContact CG-CD2 4.17Å; F89-F98 AromaticContact CZ-CD2 3.95Å; F89-F98 HydrophobicContact CZ-CD2 3.95Å; F89-F98 HydrophobicContact CZ-CE2 4.36Å; F89-F98 WeakPolarHBondContact O-CD2 3.4Å; F89-F98 PolarHBondContact O-N 3.05Å; F89-F98 VanDerWaalsContact O-N 3.14Å; F89-V104 HydrophobicContact CE1-CG2 4.11Å; F89-V104 HydrophobicContact CZ-CG1 4.16Å; F89-V104 HydrophobicContact CZ-CG2 4.21Å; F89-F111 AromaticContact CE2-CD1 3.71Å; F89-F111 HydrophobicContact CE2-CD1 3.71Å; F89-F111 HydrophobicContact CE2-CD2 4.21Å; F89-F111 AromaticContact CE2-CE1 3.89Å; F89-F111 HydrophobicContact CE2-CE1 3.89Å; F89-F111 HydrophobicContact CE2-CE2 4.38Å; F89-F111 AromaticContact CE2-CG 3.89Å; F89-F111 HydrophobicContact CE2-CG 3.89Å; F89-F111 HydrophobicContact CE2-CZ 4.23Å; F89-F111 HydrophobicContact CZ-CD1 4.13Å; F89-F111 HydrophobicContact CZ-CG 4.47Å; F89-F311 HydrophobicContact CZ-CE2 4.22Å; F89-F311 AromaticContact CZ-CZ 3.98Å; F89-F311 HydrophobicContact CZ-CZ 3.98Å; F89-L313 HydrophobicContact CD1-CD2 4.09Å; F89-L313 HydrophobicContact CE1-CD1 3.75Å; F89-L313 HydrophobicContact CE1-CD2 3.69Å; F89-L313 HydrophobicContact CE1-CG 4.25Å; F89-L313 HydrophobicContact CZ-CD1 4.14Å
90K89.9Confident85Confident94 Ų9467.8 Ų67.841%0.40936%0.355SS..BIsolated β-bridgetrans-135.9156.5-173.668.9-167.1174.5-175.50112.8C88 S95 I96 T97C88-K90 PolarHBondContact O-N 2.97Å; K90-S95 WeakPolarHBondContact CB-O 3.43Å; K90-I96 CarbonylContact C-O 3.59Å; K90-I96 VanDerWaalsContact CA-O 3.29Å; K90-I96 WeakPolarHBondContact CA-O 3.49Å; K90-I96 WeakPolarHBondContact CB-O 3.41Å; K90-T97 HydrophobicContact CB-CG2 4.06Å
91C90.2Very high84.9Confident2 Ų264 Ų641%0.01434%0.343CS..  trans-66.6130.2-179.8177.60000111.9K93 C94 S95 I96 F98 F111 C113C91-K93 PolarHBondContact O-N 3.43Å; C91-K93 VanDerWaalsContact O-N 3.16Å; C91-C94 WeakPolarHBondContact CB-SG 3.33Å; C91-S95 WeakPolarHBondContact O-CA 3.22Å; C91-S95 PolarHBondContact O-N 3.14Å; C91-I96 PolarHBondContact N-O 3.04Å; C91-F98 HydrophobicContact CB-CE1 4.16Å; C91-F98 HydrophobicContact CB-CE2 4.39Å; C91-F98 HydrophobicContact CB-CZ 3.71Å; C91-F111 CarbonylContact C-O 3.53Å; C91-F111 WeakPolarHBondContact CA-O 3.49Å; C91-C113 HydrophobicContact CB-CB 4.32Å; C91-C113 PolarHBondContact SG-N 2.84Å; C91-C113 VanDerWaalsContact SG-N 3.44Å
92N87.5Confident85Confident97 Ų9759.7 Ų59.752%0.51932%0.32SS..THydrogen-bonded Turntrans-69-11.3-177.8-160.3109.6000113.9K110 F111 Y112N92-K110 HydrophobicContact CB-CB 4.18Å; N92-F111 PolarHBondContact N-O 2.65Å; N92-Y112 HydrophobicContact CB-CD1 4.41Å; N92-Y112 HydrophobicContact CB-CE1 3.92Å
93K85.3Confident84.9Confident103 Ų10359.2 Ų59.245%0.44832%0.316SS..THydrogen-bonded Turntrans-101.4-55.5173.5-94-163.1168.3-1700113.3C91 Y112 C116 Q119 V120C91-K93 PolarHBondContact O-N 3.43Å; C91-K93 VanDerWaalsContact O-N 3.16Å; K93-Y112 HydrophobicContact CG-CE1 4.33Å; K93-C116 HydrophobicContact CB-CB 3.84Å; K93-Q119 HydrophobicContact CD-CB 4.49Å; K93-Q119 PolarHBondContact NZ-O 3.14Å; K93-V120 HydrophobicContact CD-CG2 3.75Å; K93-V120 HydrophobicContact CG-CG2 4.37Å
94C89.1Confident84.8Confident40 Ų4057.9 Ų57.927%0.2731%0.307SS..THydrogen-bonded Turntrans-92.6-4.2-176.462.40000115C91 I96 C116C91-C94 WeakPolarHBondContact CB-SG 3.33Å; C94-I96 HydrophobicContact CB-CD1 4.17Å; C94-I96 HydrophobicContact CB-CG1 4.13Å; C94-I96 PolarHBondContact O-N 3.5Å; C94-C116 VanDerWaalsContact SG-SG 3.68Å
95S85.9Confident84.6Confident81 Ų8158.3 Ų58.357%0.56631%0.31SS*.  trans59.81.4-176.776.60000117K90 C91 T97K90-S95 WeakPolarHBondContact CB-O 3.43Å; C91-S95 WeakPolarHBondContact O-CA 3.22Å; C91-S95 PolarHBondContact O-N 3.14Å; S95-T97 PolarHBondContact O-N 2.99Å
96I84.9Confident84.4Confident112 Ų11257.9 Ų57.957%0.57431%0.309SS*.PPolyproline II helixtrans-62.5131.4174.6-58.2175.6000109.7K90 C91 C94K90-I96 CarbonylContact C-O 3.59Å; K90-I96 VanDerWaalsContact CA-O 3.29Å; K90-I96 WeakPolarHBondContact CA-O 3.49Å; K90-I96 WeakPolarHBondContact CB-O 3.41Å; C91-I96 PolarHBondContact N-O 3.04Å; C94-I96 HydrophobicContact CB-CD1 4.17Å; C94-I96 HydrophobicContact CB-CG1 4.13Å; C94-I96 PolarHBondContact O-N 3.5Å
97T85.6Confident84.2Confident69 Ų6955.7 Ų55.742%0.42330%0.3SS..BIsolated β-bridgetrans-73137.2173.542.20000111.1K90 S95K90-T97 HydrophobicContact CB-CG2 4.06Å; S95-T97 PolarHBondContact O-N 2.99Å
98F85.3Confident83.8Confident18 Ų1860 Ų608%0.07931%0.307CS..PPolyproline II helixtrans-80.4135.2-179.7-56.6-76.2000111.3F89 C91 D102 V104 F111 C113 L313F89-F98 HydrophobicContact CD1-CB 3.78Å; F89-F98 AromaticContact CD1-CD2 3.48Å; F89-F98 HydrophobicContact CD1-CD2 3.48Å; F89-F98 VanDerWaalsContact CD1-CD2 3.48Å; F89-F98 HydrophobicContact CD1-CE2 4.47Å; F89-F98 HydrophobicContact CD1-CG 4.06Å; F89-F98 HydrophobicContact CE1-CB 3.69Å; F89-F98 AromaticContact CE1-CD2 3.32Å; F89-F98 HydrophobicContact CE1-CD2 3.32Å; F89-F98 HydrophobicContact CE1-CE2 4.16Å; F89-F98 AromaticContact CE1-CG 3.79Å; F89-F98 HydrophobicContact CE1-CG 3.79Å; F89-F98 HydrophobicContact CG-CD2 4.17Å; F89-F98 AromaticContact CZ-CD2 3.95Å; F89-F98 HydrophobicContact CZ-CD2 3.95Å; F89-F98 HydrophobicContact CZ-CE2 4.36Å; F89-F98 WeakPolarHBondContact O-CD2 3.4Å; F89-F98 PolarHBondContact O-N 3.05Å; F89-F98 VanDerWaalsContact O-N 3.14Å; C91-F98 HydrophobicContact CB-CE1 4.16Å; C91-F98 HydrophobicContact CB-CE2 4.39Å; C91-F98 HydrophobicContact CB-CZ 3.71Å; F98-D102 WeakPolarHBondContact CA-OD2 3.41Å; F98-D102 HydrophobicContact CB-CB 4.32Å; F98-D102 HydrophobicContact CD1-CB 4.48Å; F98-V104 HydrophobicContact CB-CG2 4.16Å; F98-V104 HydrophobicContact CD1-CG2 3.45Å; F98-V104 VanDerWaalsContact CD1-CG2 3.45Å; F98-V104 HydrophobicContact CD2-CG1 4.5Å; F98-V104 HydrophobicContact CD2-CG2 4.04Å; F98-V104 HydrophobicContact CE1-CB 4.39Å; F98-V104 HydrophobicContact CE1-CG1 4.09Å; F98-V104 HydrophobicContact CE1-CG2 3.65Å; F98-V104 HydrophobicContact CE2-CG1 3.95Å; F98-V104 HydrophobicContact CE2-CG2 4.22Å; F98-V104 HydrophobicContact CG-CG2 3.63Å; F98-V104 HydrophobicContact CZ-CB 4.48Å; F98-V104 HydrophobicContact CZ-CG1 3.71Å; F98-V104 HydrophobicContact CZ-CG2 4.03Å; F98-F111 HydrophobicContact CE2-CB 3.86Å; F98-F111 HydrophobicContact CZ-CB 4.23Å; F98-C113 HydrophobicContact CE1-CB 3.71Å; F98-L313 HydrophobicContact CB-CD2 4.36Å
99R79.2Confident83.4Confident185 Ų18564.8 Ų64.870%0.69833%0.327SS*.PPolyproline II helixtrans-81.8155.4173.3-61.9-176.1175-134.4-2.4110.9G101 D102R99-G101 PolarHBondContact O-N 2.94Å; R99-D102 PolarHBondContact N-OD2 3.33Å; R99-D102 WeakPolarHBondContact O-CB 3.29Å; R99-D102 PolarHBondContact O-N 3.11Å; R99-D102 VanDerWaalsContact O-N 3.07Å
100P76.3Confident83.2Confident60 Ų6068.9 Ų68.939%0.3935%0.345SS..THydrogen-bonded Turntrans-52.5134.8159.4-20.733.1000109.4
101G74.6Confident83.1Confident31 Ų3165.1 Ų65.132%0.3233%0.329SS..THydrogen-bonded Turntrans92.6-23.9-172.100000115.4R99 L313R99-G101 PolarHBondContact O-N 2.94Å; G101-L313 VanDerWaalsContact CA-O 3.26Å; G101-L313 WeakPolarHBondContact CA-O 3.37Å; G101-L313 PolarHBondContact N-O 3.01Å
102D80.1Confident83Confident59 Ų5965.7 Ų65.732%0.31633%0.331SS..  trans-63.2140.3-178.7-76.6-6.9000111.8F98 R99 L313F98-D102 WeakPolarHBondContact CA-OD2 3.41Å; F98-D102 HydrophobicContact CB-CB 4.32Å; F98-D102 HydrophobicContact CD1-CB 4.48Å; R99-D102 PolarHBondContact N-OD2 3.33Å; R99-D102 WeakPolarHBondContact O-CB 3.29Å; R99-D102 PolarHBondContact O-N 3.11Å; R99-D102 VanDerWaalsContact O-N 3.07Å; D102-L313 PolarHBondContact O-N 3.47Å; D102-L313 VanDerWaalsContact O-N 3.16Å
103R81.5Confident83.1Confident63 Ų6362 Ų6224%0.23831%0.313CS..EExtended strand (participates in β ladder)trans-73.5134.6163.7-79.8-172.1-69.2-102.16.7110.2P114 V141 H312R103-P114 VanDerWaalsContact O-CD 3.3Å; R103-P114 WeakPolarHBondContact O-CD 3.29Å; R103-V141 PolarHBondContact NH1-O 2.58Å; R103-V141 PolarHBondContact NH2-O 3.13Å; R103-H312 WeakPolarHBondContact CG-CE1 3.5Å; R103-H312 WeakPolarHBondContact CG-NE2 3.4Å
104V84.8Confident83Confident1 Ų160.2 Ų60.21%0.00631%0.311CS..EExtended strand (participates in β ladder)trans-130.6143.1175.2-174.70000109.1F89 F98 F111 F311 L313F89-V104 HydrophobicContact CE1-CG2 4.11Å; F89-V104 HydrophobicContact CZ-CG1 4.16Å; F89-V104 HydrophobicContact CZ-CG2 4.21Å; F98-V104 HydrophobicContact CB-CG2 4.16Å; F98-V104 HydrophobicContact CD1-CG2 3.45Å; F98-V104 VanDerWaalsContact CD1-CG2 3.45Å; F98-V104 HydrophobicContact CD2-CG1 4.5Å; F98-V104 HydrophobicContact CD2-CG2 4.04Å; F98-V104 HydrophobicContact CE1-CB 4.39Å; F98-V104 HydrophobicContact CE1-CG1 4.09Å; F98-V104 HydrophobicContact CE1-CG2 3.65Å; F98-V104 HydrophobicContact CE2-CG1 3.95Å; F98-V104 HydrophobicContact CE2-CG2 4.22Å; F98-V104 HydrophobicContact CG-CG2 3.63Å; F98-V104 HydrophobicContact CZ-CB 4.48Å; F98-V104 HydrophobicContact CZ-CG1 3.71Å; F98-V104 HydrophobicContact CZ-CG2 4.03Å; V104-F111 HydrophobicContact CG1-CB 3.91Å; V104-F111 HydrophobicContact CG1-CD1 3.97Å; V104-F111 HydrophobicContact CG1-CG 4.43Å; V104-F311 HydrophobicContact CB-CD1 4.29Å; V104-F311 HydrophobicContact CB-CE1 3.61Å; V104-F311 HydrophobicContact CB-CE2 4.14Å; V104-F311 HydrophobicContact CB-CZ 3.56Å; V104-F311 HydrophobicContact CG1-CE1 3.64Å; V104-F311 HydrophobicContact CG1-CZ 3.59Å; V104-F311 HydrophobicContact CG2-CZ 4.46Å; V104-F311 PolarHBondContact N-O 3.46Å; V104-F311 WeakPolarHBondContact O-CD1 3.12Å; V104-F311 WeakPolarHBondContact O-CE1 3.46Å; V104-F311 PolarHBondContact O-N 2.93Å; V104-L313 HydrophobicContact CB-CD1 4.33Å; V104-L313 HydrophobicContact CG2-CD1 3.56Å
105T84.3Confident82.8Confident10 Ų1064.2 Ų64.26%0.06133%0.326CS..EExtended strand (participates in β ladder)trans-109.1133.8172.440.10000109.9F111 Y112 I117 R309 Q310T105-F111 WeakPolarHBondContact O-CA 3.47Å; T105-Y112 PolarHBondContact N-O 3.21Å; T105-Y112 PolarHBondContact O-N 3.35Å; T105-Y112 PolarHBondContact OG1-O 2.78Å; T105-I117 HydrophobicContact CG2-CG1 4.2Å; T105-I117 WeakPolarHBondContact OG1-CB 3.32Å; T105-I117 WeakPolarHBondContact OG1-CG1 3.37Å; T105-R309 CarbonylContact C-O 3.52Å; T105-R309 VanDerWaalsContact CA-O 3.32Å; T105-R309 WeakPolarHBondContact CA-O 3.46Å; T105-Q310 HydrophobicContact CG2-CG 3.8Å
106V84.8Confident82.8Confident17 Ų1760.6 Ų60.610%0.10330%0.3CS..EExtended strand (participates in β ladder)trans-96128.3166.9-169.50000109.2L80 K110 F111 R309 F311L80-V106 HydrophobicContact CD1-CB 4.33Å; L80-V106 HydrophobicContact CD1-CG1 4.19Å; L80-V106 HydrophobicContact CD1-CG2 3.84Å; L80-V106 HydrophobicContact CG-CG2 4.32Å; V106-K110 WeakPolarHBondContact CA-O 3.41Å; V106-F111 HydrophobicContact CG2-CD1 3.88Å; V106-F111 HydrophobicContact CG2-CE1 3.66Å; V106-R309 PolarHBondContact N-O 3.24Å; V106-R309 PolarHBondContact O-N 2.91Å; V106-R309 VanDerWaalsContact O-N 3.13Å; V106-F311 HydrophobicContact CG2-CD1 3.96Å; V106-F311 HydrophobicContact CG2-CE1 3.33Å; V106-F311 HydrophobicContact CG2-CZ 4.13Å
107W81.3Confident82.8Confident56 Ų5656 Ų5621%0.21228%0.277CS..EExtended strand (participates in β ladder)trans-144.1130.2168.5-172.822.7000109.1E109 K110 Y112 I117 V120 C121 S306W107-E109 VanDerWaalsContact C-N 3.29Å; W107-E109 PolarHBondContact O-N 3.3Å; W107-K110 PolarHBondContact N-O 3.48Å; W107-K110 WeakPolarHBondContact O-CB 3.34Å; W107-K110 PolarHBondContact O-N 3.01Å; W107-Y112 HydrophobicContact CB-CD2 4.31Å; W107-Y112 HydrophobicContact CB-CE2 4.09Å; W107-I117 HydrophobicContact CE3-CD1 3.77Å; W107-I117 HydrophobicContact CZ3-CD1 4.42Å; W107-V120 HydrophobicContact CE3-CB 4.03Å; W107-V120 HydrophobicContact CE3-CG1 3.69Å; W107-V120 HydrophobicContact CH2-CG1 4.02Å; W107-V120 HydrophobicContact CZ3-CB 3.58Å; W107-V120 HydrophobicContact CZ3-CG1 3.28Å; W107-C121 HydrophobicContact CZ3-CB 4.34Å; W107-C121 WeakPolarHBondContact CZ3-SG 3.43Å; W107-S306 PolarHBondContact NE1-O 2.9Å
108Q75.8Confident82.6Confident143 Ų14355.4 Ų55.467%0.66827%0.271SS*.THydrogen-bonded Turntrans48.546.9-175.3-60.7-178.3-900113.5K110Q108-K110 PolarHBondContact O-N 2.7Å
109E77.1Confident82.2Confident119 Ų11958.8 Ų58.856%0.55629%0.287SS*.THydrogen-bonded Turntrans58.43-174.1-54.3-153.7101.800117K66 F82 W107K66-E109 IonicContact NZ-OE1 3.88Å; K66-E109 PolarHBondContact NZ-OE1 2.83Å; K66-E109 IonicContact NZ-OE2 2.73Å; K66-E109 PolarHBondContact NZ-OE2 3.49Å; F82-E109 WeakPolarHBondContact CE2-OE1 3.4Å; W107-E109 VanDerWaalsContact C-N 3.29Å; W107-E109 PolarHBondContact O-N 3.3Å
110K83.8Confident81.8Confident87 Ų8751.3 Ų51.338%0.37826%0.262SS..EExtended strand (participates in β ladder)trans-96.6151.3177.2-65.5162.8-173.5163.50110.3N92 V106 W107 Q108 Y112N92-K110 HydrophobicContact CB-CB 4.18Å; V106-K110 WeakPolarHBondContact CA-O 3.41Å; W107-K110 PolarHBondContact N-O 3.48Å; W107-K110 WeakPolarHBondContact O-CB 3.34Å; W107-K110 PolarHBondContact O-N 3.01Å; Q108-K110 PolarHBondContact O-N 2.7Å; K110-Y112 HydrophobicContact CB-CE2 3.6Å; K110-Y112 WeakPolarHBondContact CD-OH 3.28Å
111F87.4Confident81.1Confident14 Ų1451.5 Ų51.56%0.06126%0.264CS..EExtended strand (participates in β ladder)trans-105131.3-177.2-58.6-80.7000110.8A79 F84 F89 C91 N92 F98 V104 T105 V106 F311A79-F111 HydrophobicContact CB-CE1 3.8Å; A79-F111 HydrophobicContact CB-CZ 4.2Å; F84-F111 AromaticContact CE1-CE2 3.83Å; F84-F111 HydrophobicContact CE1-CE2 3.83Å; F84-F111 HydrophobicContact CE1-CZ 4.4Å; F84-F111 HydrophobicContact CE2-CE2 4.15Å; F84-F111 AromaticContact CE2-CZ 3.92Å; F84-F111 HydrophobicContact CE2-CZ 3.92Å; F84-F111 HydrophobicContact CZ-CD2 4.49Å; F84-F111 AromaticContact CZ-CE2 3.38Å; F84-F111 HydrophobicContact CZ-CE2 3.38Å; F84-F111 AromaticContact CZ-CZ 3.51Å; F84-F111 HydrophobicContact CZ-CZ 3.51Å; F89-F111 AromaticContact CE2-CD1 3.71Å; F89-F111 HydrophobicContact CE2-CD1 3.71Å; F89-F111 HydrophobicContact CE2-CD2 4.21Å; F89-F111 AromaticContact CE2-CE1 3.89Å; F89-F111 HydrophobicContact CE2-CE1 3.89Å; F89-F111 HydrophobicContact CE2-CE2 4.38Å; F89-F111 AromaticContact CE2-CG 3.89Å; F89-F111 HydrophobicContact CE2-CG 3.89Å; F89-F111 HydrophobicContact CE2-CZ 4.23Å; F89-F111 HydrophobicContact CZ-CD1 4.13Å; F89-F111 HydrophobicContact CZ-CG 4.47Å; C91-F111 CarbonylContact C-O 3.53Å; C91-F111 WeakPolarHBondContact CA-O 3.49Å; N92-F111 PolarHBondContact N-O 2.65Å; F98-F111 HydrophobicContact CE2-CB 3.86Å; F98-F111 HydrophobicContact CZ-CB 4.23Å; V104-F111 HydrophobicContact CG1-CB 3.91Å; V104-F111 HydrophobicContact CG1-CD1 3.97Å; V104-F111 HydrophobicContact CG1-CG 4.43Å; T105-F111 WeakPolarHBondContact O-CA 3.47Å; V106-F111 HydrophobicContact CG2-CD1 3.88Å; V106-F111 HydrophobicContact CG2-CE1 3.66Å; F111-F311 HydrophobicContact CD1-CE1 4.22Å; F111-F311 AromaticContact CD1-CZ 3.9Å; F111-F311 HydrophobicContact CD1-CZ 3.9Å; F111-F311 HydrophobicContact CE1-CE1 4.4Å; F111-F311 AromaticContact CE1-CZ 3.99Å; F111-F311 HydrophobicContact CE1-CZ 3.99Å
112Y88.7Confident80.4Confident14 Ų1455.2 Ų55.26%0.05528%0.284CS..EExtended strand (participates in β ladder)trans-129.7142.9-178.7-57.7-85.3000111.6N92 K93 T105 W107 K110 I117 V120N92-Y112 HydrophobicContact CB-CD1 4.41Å; N92-Y112 HydrophobicContact CB-CE1 3.92Å; K93-Y112 HydrophobicContact CG-CE1 4.33Å; T105-Y112 PolarHBondContact N-O 3.21Å; T105-Y112 PolarHBondContact O-N 3.35Å; T105-Y112 PolarHBondContact OG1-O 2.78Å; W107-Y112 HydrophobicContact CB-CD2 4.31Å; W107-Y112 HydrophobicContact CB-CE2 4.09Å; K110-Y112 HydrophobicContact CB-CE2 3.6Å; K110-Y112 WeakPolarHBondContact CD-OH 3.28Å; Y112-I117 HydrophobicContact CD2-CD1 4.21Å; Y112-I117 HydrophobicContact CG-CD1 4.35Å; Y112-V120 HydrophobicContact CD1-CG2 3.79Å; Y112-V120 HydrophobicContact CE1-CG2 3.59Å; Y112-V120 HydrophobicContact CG-CG2 4.48Å
113C88.7Confident79Confident21 Ų2156.7 Ų56.714%0.14230%0.299CS..  trans-78158.9171.372.40000110.9C91 F98 H115 C116 I117C91-C113 HydrophobicContact CB-CB 4.32Å; C91-C113 PolarHBondContact SG-N 2.84Å; C91-C113 VanDerWaalsContact SG-N 3.44Å; F98-C113 HydrophobicContact CE1-CB 3.71Å; C113-H115 PolarHBondContact O-N 2.66Å; C113-C116 PolarHBondContact O-N 2.99Å; C113-C116 PolarHBondContact SG-N 3.47Å; C113-C116 VanDerWaalsContact SG-N 3.37Å; C113-I117 PolarHBondContact O-N 3.28Å
114P83.7Confident77.5Confident64 Ų6457.6 Ų57.642%0.41632%0.32SS..THydrogen-bonded Turntrans-61.1-15.2-178.523.3-36000114.5R103 N118R103-P114 VanDerWaalsContact O-CD 3.3Å; R103-P114 WeakPolarHBondContact O-CD 3.29Å; P114-N118 PolarHBondContact O-ND2 2.76Å
115H85.2Confident75.6Confident125 Ų12564.1 Ų64.158%0.57936%0.36SS*.THydrogen-bonded Turntrans-84.7-45.7171.5-168.181.1000112.2C113 N118 Q119C113-H115 PolarHBondContact O-N 2.66Å; H115-N118 PolarHBondContact O-ND2 2.77Å; H115-N118 VanDerWaalsContact O-ND2 3.11Å; H115-Q119 PolarHBondContact CD2-NE2 3.47Å; H115-Q119 PolarHBondContact NE2-NE2 3.21Å
116C86.8Confident73.5Confident5 Ų571 Ų713%0.03440%0.401CS..THydrogen-bonded Turntrans-73.4-29.5-177.7-740000113.8K93 C94 C113 N118 Q119 V120K93-C116 HydrophobicContact CB-CB 3.84Å; C94-C116 VanDerWaalsContact SG-SG 3.68Å; C113-C116 PolarHBondContact O-N 2.99Å; C113-C116 PolarHBondContact SG-N 3.47Å; C113-C116 VanDerWaalsContact SG-N 3.37Å; C116-N118 VanDerWaalsContact C-N 3.33Å; C116-N118 PolarHBondContact O-N 3.14Å; C116-Q119 CarbonylContact O-C 3.58Å; C116-Q119 WeakPolarHBondContact O-CA 3.34Å; C116-Q119 WeakPolarHBondContact O-CB 3.32Å; C116-Q119 PolarHBondContact O-N 3.24Å; C116-Q119 VanDerWaalsContact O-N 3.07Å; C116-V120 WeakPolarHBondContact O-CG2 3.41Å; C116-V120 PolarHBondContact O-N 2.72Å; C116-V120 VanDerWaalsContact O-N 3.16Å
117I83.8Confident71.4Confident15 Ų1573.9 Ų73.98%0.07743%0.434CS..THydrogen-bonded Turntrans-59-43.3-177-172.560.4000112T105 W107 Y112 C113 Q119 V120 C121 P308T105-I117 HydrophobicContact CG2-CG1 4.2Å; T105-I117 WeakPolarHBondContact OG1-CB 3.32Å; T105-I117 WeakPolarHBondContact OG1-CG1 3.37Å; W107-I117 HydrophobicContact CE3-CD1 3.77Å; W107-I117 HydrophobicContact CZ3-CD1 4.42Å; Y112-I117 HydrophobicContact CD2-CD1 4.21Å; Y112-I117 HydrophobicContact CG-CD1 4.35Å; C113-I117 PolarHBondContact O-N 3.28Å; I117-Q119 VanDerWaalsContact C-N 3.27Å; I117-Q119 PolarHBondContact O-N 3.04Å; I117-V120 WeakPolarHBondContact O-CA 3.46Å; I117-V120 PolarHBondContact O-N 3.22Å; I117-C121 PolarHBondContact O-N 3.15Å; I117-C121 PolarHBondContact O-SG 2.75Å; I117-C121 VanDerWaalsContact O-SG 3.34Å; I117-P308 HydrophobicContact CD1-CB 4.35Å
118N80.8Confident69.3Low57 Ų5776.7 Ų76.731%0.30546%0.463SS..Hα-helixtrans-59.6-40.7176.1-34-63.8000111P114 H115 C116 V120 C121 C122 L139P114-N118 PolarHBondContact O-ND2 2.76Å; H115-N118 PolarHBondContact O-ND2 2.77Å; H115-N118 VanDerWaalsContact O-ND2 3.11Å; C116-N118 VanDerWaalsContact C-N 3.33Å; C116-N118 PolarHBondContact O-N 3.14Å; N118-V120 PolarHBondContact O-N 3.2Å; N118-C121 PolarHBondContact O-N 2.92Å; N118-C122 WeakPolarHBondContact O-CB 3.47Å; N118-C122 PolarHBondContact O-N 3.05Å; N118-C122 PolarHBondContact O-SG 3.33Å; N118-C122 VanDerWaalsContact O-SG 3.42Å; N118-L139 WeakPolarHBondContact ND2-CD1 3.46Å; N118-L139 WeakPolarHBondContact OD1-CD1 3.14Å
119Q76.9Confident67.9Low88 Ų8876.1 Ų76.141%0.41147%0.469SS..Hα-helixtrans-68.6-10.4175.1-54.9176.3-6.200113.5K93 H115 C116 I117 S123K93-Q119 HydrophobicContact CD-CB 4.49Å; K93-Q119 PolarHBondContact NZ-O 3.14Å; H115-Q119 PolarHBondContact CD2-NE2 3.47Å; H115-Q119 PolarHBondContact NE2-NE2 3.21Å; C116-Q119 CarbonylContact O-C 3.58Å; C116-Q119 WeakPolarHBondContact O-CA 3.34Å; C116-Q119 WeakPolarHBondContact O-CB 3.32Å; C116-Q119 PolarHBondContact O-N 3.24Å; C116-Q119 VanDerWaalsContact O-N 3.07Å; I117-Q119 VanDerWaalsContact C-N 3.27Å; I117-Q119 PolarHBondContact O-N 3.04Å; Q119-S123 PolarHBondContact O-OG 3.47Å; Q119-S123 VanDerWaalsContact O-OG 3.11Å
120V70.6Confident66.1Low29 Ų2975.6 Ų75.618%0.17648%0.476CS..Hα-helixtrans-96.1-41.9169.8-167.40000110K93 W107 Y112 C116 I117 N118 C122 S123K93-V120 HydrophobicContact CD-CG2 3.75Å; K93-V120 HydrophobicContact CG-CG2 4.37Å; W107-V120 HydrophobicContact CE3-CB 4.03Å; W107-V120 HydrophobicContact CE3-CG1 3.69Å; W107-V120 HydrophobicContact CH2-CG1 4.02Å; W107-V120 HydrophobicContact CZ3-CB 3.58Å; W107-V120 HydrophobicContact CZ3-CG1 3.28Å; Y112-V120 HydrophobicContact CD1-CG2 3.79Å; Y112-V120 HydrophobicContact CE1-CG2 3.59Å; Y112-V120 HydrophobicContact CG-CG2 4.48Å; C116-V120 WeakPolarHBondContact O-CG2 3.41Å; C116-V120 PolarHBondContact O-N 2.72Å; C116-V120 VanDerWaalsContact O-N 3.16Å; I117-V120 WeakPolarHBondContact O-CA 3.46Å; I117-V120 PolarHBondContact O-N 3.22Å; N118-V120 PolarHBondContact O-N 3.2Å; V120-C122 VanDerWaalsContact C-N 3.27Å; V120-C122 PolarHBondContact O-N 2.89Å; V120-S123 PolarHBondContact O-N 3.32Å
121C62.5Low64Low63 Ų6376.1 Ų76.143%0.42649%0.49SS..Hα-helixtrans-64.3-30.7-178.4-63.20000112.7W107 I117 N118 S123W107-C121 HydrophobicContact CZ3-CB 4.34Å; W107-C121 WeakPolarHBondContact CZ3-SG 3.43Å; I117-C121 PolarHBondContact O-N 3.15Å; I117-C121 PolarHBondContact O-SG 2.75Å; I117-C121 VanDerWaalsContact O-SG 3.34Å; N118-C121 PolarHBondContact O-N 2.92Å; C121-S123 PolarHBondContact O-N 3.29Å
122C59.9Low61.8Low109 Ų10984.5 Ų84.574%0.73653%0.527SS*.THydrogen-bonded Turntrans-9431.7180-59.50000114.1N118 V120N118-C122 WeakPolarHBondContact O-CB 3.47Å; N118-C122 PolarHBondContact O-N 3.05Å; N118-C122 PolarHBondContact O-SG 3.33Å; N118-C122 VanDerWaalsContact O-SG 3.42Å; V120-C122 VanDerWaalsContact C-N 3.27Å; V120-C122 PolarHBondContact O-N 2.89Å
123S51.4Low59.3Low90 Ų9090.4 Ų90.463%0.62956%0.559SS**  trans-128.125.5-174.4-61.10000115.7Q119 V120 C121Q119-S123 PolarHBondContact O-OG 3.47Å; Q119-S123 VanDerWaalsContact O-OG 3.11Å; V120-S123 PolarHBondContact O-N 3.32Å; C121-S123 PolarHBondContact O-N 3.29Å
124A49.9Very low56.7Low83 Ų8396.8 Ų96.869%0.68659%0.591SS**SBendtrans-105.7146.2164.600000110.4
125T43.7Very low54.4Low138 Ų13899.8 Ų99.885%0.84760%0.603SS**SBendtrans59.977.1173.639.80000118.4
126V40.2Very low51.9Low154 Ų154101.4 Ų101.493%0.93361%0.611SS**  28.7124.1127.8-1710000119.9
127G41.1Very low49.4Very low77 Ų77107.4 Ų107.479%0.79465%0.647SS**  trans164.9137157.500000116
128S37.9Very low46.9Very low115 Ų115111.5 Ų111.580%0.80468%0.675SS**  trans-91.8167.516351.40000109.7
129V45.4Very low44.4Very low132 Ų132113.7 Ų113.780%0.869%0.686SS**  cis-145.6-171.629.8-127.20000109.8
130P40.2Very low42.1Very low108 Ų108114.7 Ų114.770%0.70170%0.703SS**  -131.5173.4-129.943.5-25000119.5
131S39.8Very low40.3Very low98 Ų98115.2 Ų115.269%0.68571%0.706SS**  trans89.8135.5149.4-47.20000120.9
132K41.8Very low38.9Very low190 Ų190117.4 Ų117.483%0.82672%0.718SS**  trans75.4136164.7-53.5165-171174.40116.2
133N34.4Very low37.7Very low138 Ų138115.7 Ų115.774%0.73870%0.701SS**  cis-168.4145.5-16.6-114.5-3.1000110.7
134L35.9Very low36.9Very low154 Ų154118.3 Ų118.381%0.80671%0.708SS**  trans64.7149.2167.6-52.2176.9000116.7
135L34.3Very low36.4Very low127 Ų127120.8 Ų120.867%0.66571%0.705SS**  cis-150.1130.2-22.8-94162.6000105.1
136Q33.8Very low36.2Very low160 Ų160117.4 Ų117.475%0.74870%0.698SS**  55.4114.392.6-145.9170.3200112.9
137T33Very low36.1Very low131 Ų131115.9 Ų115.980%0.80469%0.693SS**  -149.616060.140.70000114
138P31.8Very low35.7Very low101 Ų101118.8 Ų118.866%0.65669%0.694SS**  trans-101.7142.8-172.437.4-33.4000116
139L29Very low35.3Very low103 Ų103117.1 Ų117.154%0.53968%0.683SS.*  trans43.490.2140.3-65.4161.7000118.5N118 V141N118-L139 WeakPolarHBondContact ND2-CD1 3.46Å; N118-L139 WeakPolarHBondContact OD1-CD1 3.14Å; L139-V141 HydrophobicContact CD2-CG2 3.8Å
140S28.8Very low34.9Very low108 Ų108116.1 Ų116.176%0.75569%0.689SS**  trans-11463.2153.264.60000111.1
141V32.7Very low34.9Very low41 Ų41115.5 Ų115.525%0.24869%0.687CS.*  trans-47.8135.7171.4178.80000110.2R103 L139 D143R103-V141 PolarHBondContact NH1-O 2.58Å; R103-V141 PolarHBondContact NH2-O 3.13Å; L139-V141 HydrophobicContact CD2-CG2 3.8Å; V141-D143 HydrophobicContact CG1-CB 4.44Å; V141-D143 WeakPolarHBondContact CG1-OD1 3.27Å; V141-D143 WeakPolarHBondContact CG1-OD2 3.27Å
142T31.5Very low34.7Very low109 Ų109116.6 Ų116.667%0.66969%0.685SS**  trans-14673.5175.951.80000108.6
143D36.4Very low34.4Very low73 Ų73116.7 Ų116.739%0.3969%0.691SS.*  trans-105.7128.7-176.5-41-15.2000106.9V141 Q310V141-D143 HydrophobicContact CG1-CB 4.44Å; V141-D143 WeakPolarHBondContact CG1-OD1 3.27Å; V141-D143 WeakPolarHBondContact CG1-OD2 3.27Å; D143-Q310 PolarHBondContact OD2-NE2 3.4Å
144D33.8Very low34.5Very low144 Ų144114.6 Ų114.677%0.7769%0.693SS**  cis56.686.97.9-63.5-7.7000115
145E40Very low34.3Very low136 Ų136112.7 Ų112.764%0.63669%0.692SS**  trans77.2168.9152.3-56.6-69.8157.600118.3W487E145-W487 HydrophobicContact CB-CH2 3.8Å; E145-W487 HydrophobicContact CB-CZ3 4.43Å; E145-W487 HydrophobicContact CG-CH2 3.43Å; E145-W487 VanDerWaalsContact CG-CH2 3.43Å; E145-W487 HydrophobicContact CG-CZ2 4.05Å; E145-W487 HydrophobicContact CG-CZ3 3.92Å
146G37.6Very low34.3Very low66 Ų66112 Ų11268%0.6870%0.698SS**  trans118.489.7-170.500000112.4
147C40Very low34.2Very low123 Ų123112.6 Ų112.683%0.83170%0.701SS**  cis53.889.848.7-650000113
148V31.7Very low34.2Very low137 Ų137117.9 Ų117.983%0.8371%0.708SS**  trans-67.6145.4160.7-73.20000110.1A150V148-A150 PolarHBondContact O-N 2.87Å
149S30.3Very low34.2Very low81 Ų81119.7 Ų119.757%0.56671%0.71SS**  trans-65.5118.2-179.545.40000111.6S151 D152S149-S151 PolarHBondContact O-N 2.79Å; S149-S151 VanDerWaalsContact O-N 3.13Å; S149-D152 PolarHBondContact OG-OD2 3.34Å
150A35.9Very low34.1Very low111 Ų111122.3 Ų122.392%0.91772%0.72SS**THydrogen-bonded Turntrans-82.226.6176.300000113.2V148V148-A150 PolarHBondContact O-N 2.87Å
151S40.2Very low34.3Very low95 Ų95125.6 Ų125.666%0.66472%0.723SS**THydrogen-bonded Turntrans-104.9-21.2-170.8-54.20000113.8S149S149-S151 PolarHBondContact O-N 2.79Å; S149-S151 VanDerWaalsContact O-N 3.13Å
152D35.4Very low34.5Very low121 Ų121131.5 Ų131.565%0.64775%0.748SS**THydrogen-bonded Turntrans-103.219.3-159.1-54.2-60.4000114.5S149S149-D152 PolarHBondContact OG-OD2 3.34Å
153M36.4Very low34.5Very low191 Ų191131 Ų13194%0.94175%0.746SS**THydrogen-bonded Turntrans-125.720.3-179.2-67.6-146.173.600115
154A36.8Very low34.2Very low95 Ų95134.2 Ų134.279%0.78576%0.762SS**SBendtrans-123.429.8177.200000113.6
155S30.8Very low33.9Very low114 Ų114135 Ų13580%0.79776%0.761SS**  trans-131.974.6179.6-68.90000111.3
156S34.4Very low33.4Very low111 Ų111136.1 Ų136.178%0.77677%0.768SS**  trans-130.7100.3170.7-72.20000110.5
157Q32.8Very low33.1Very low174 Ų174139.6 Ų139.681%0.81377%0.771SS**  trans54.273.9148.8-60.3173.3-8.700116.7
158Y31.2Very low33.2Very low242 Ų242141.1 Ų141.195%0.94977%0.766SS**  trans-106.295.8138.5-113.1-88.7000108.2
159I32.5Very low33.2Very low138 Ų138139.9 Ų139.971%0.70876%0.761SS**  trans-85140.5168-70.4176.1000107
160H27.1Very low33.2Very low159 Ų159143.3 Ų143.374%0.73677%0.768SS**  trans24.8142152.3-117.614.2000119.3
161E33Very low32.8Very low176 Ų176143.8 Ų143.882%0.82276%0.755SS**  cis-143.5157.440.6-65.7177.1103.600113.9
162Q36Very low32.3Very low165 Ų165145.2 Ų145.277%0.77176%0.755SS**  trans-87.3-168156-70.1-170.2-9.800107.3
163P33Very low32Very low98 Ų98149.2 Ų149.264%0.63677%0.768SS**  cis-144.2-154.29.535.5-8.9000113.9
164I28.6Very low31.8Very low142 Ų142145 Ų14573%0.72876%0.757SS**  trans70.7133.1159.4-65.7162.2000115.1
165E28.3Very low31.3Very low160 Ų160146 Ų14675%0.74876%0.756SS**  cis-177.3-177.8-25.9-124.5174.4160.200105.9
166M29.9Very low31.4Very low159 Ų159148.2 Ų148.278%0.78376%0.758SS**  trans66.5134.6167.2-65.1156.554.600116.3
167N31.9Very low31.6Very low139 Ų139148 Ų14874%0.74375%0.754SS**  cis-152.4137.14.3-115.8-9.9000113.6
168Q40.3Very low31.6Very low155 Ų155144.9 Ų144.972%0.72475%0.751SS**  trans-69.2161142.5-74.3179.8-13.100108.5
169P33.5Very low31.7Very low112 Ų112138.5 Ų138.573%0.72775%0.749SS**  -132.4157.163.61017000113.7
170Q29.4Very low31.8Very low152 Ų152135.7 Ų135.771%0.7175%0.754SS**  73.1130.466.2-61.4-174.7-25.700116.7
171N28.1Very low32.2Very low121 Ų121136.1 Ų136.165%0.64776%0.76SS**  trans64.9116.8139.3-61.820.6000122.2
172D29.5Very low32.7Very low125 Ų125132 Ų13267%0.66875%0.749SS**  66156.2121.5-50.6-34.8000123.1
173F28.5Very low32.6Very low206 Ų206130.7 Ų130.790%0.90474%0.743SS**  trans78.3159.6170.1-59.2-75.6000118.8
174S31.8Very low32.6Very low103 Ų103133.8 Ų133.872%0.7275%0.747SS**  trans-101.5170.6-163.553.20000113.5
175C27.1Very low32.9Very low114 Ų114131 Ų13177%0.7774%0.739SS**  trans92.7101.7164.3-53.50000118.2
176I31.9Very low33.2Very low161 Ų161132.1 Ų132.183%0.82674%0.742SS**  8.4137.3121.4-37.1173.5000116.1
177P40.4Very low33.5Very low106 Ų106129.1 Ų129.169%0.68874%0.736SS**  cis-138.5-167.8-25.540.7-22.6000114.6
178S32.6Very low33.6Very low109 Ų109128.8 Ų128.876%0.76273%0.733SS**  trans89.8131.9145.7-67.90000122.9
179A33.5Very low33.1Very low109 Ų109126.6 Ų126.690%0.90173%0.726SS**  trans61.9140.2151.100000120.2
180G33.5Very low33.3Very low79 Ų79130.5 Ų130.581%0.81473%0.726SS**  trans16526.3175.800000119.9
181L34.7Very low33.4Very low167 Ų167131.8 Ų131.887%0.87473%0.729SS**  trans-63.8167164.4-80.9129.1000110.6
182P45.1Very low34.1Very low90 Ų90131.7 Ų131.758%0.58474%0.735SS**  -136.4-157.3-5337-18.8000109.8
183Q33.8Very low34.2Very low137 Ų137132.4 Ų132.464%0.6474%0.744SS**  159.5123.7124.8-85.9-179.781.700112.5
184K32.5Very low34.3Very low164 Ų164127.3 Ų127.371%0.71373%0.73SS**  69.7140.999.2-67.9178.7-161.8160.80113.7
185S34.8Very low34.2Very low82 Ų82130.1 Ų130.157%0.57373%0.732SS**  cis-176154.6-1.943.90000112
186K35.7Very low34.5Very low185 Ų185131.6 Ų131.680%0.80473%0.727SS**  trans59.3148.5139.5-62.9161.9-165.8178.40115.5
187S34.9Very low34.5Very low95 Ų95131.1 Ų131.166%0.66473%0.726SS**  -170.5144.453.286.40000109.5
188I33.7Very low34Very low132 Ų132129.8 Ų129.868%0.67773%0.732SS**  73.4124.796.4-69-176.7000110.9
189L31.4Very low33.9Very low109 Ų109133.1 Ų133.157%0.57174%0.74SS**  cis-163.3154.321.1-148.344.3000114.7
190R36.6Very low33.8Very low194 Ų194136.5 Ų136.573%0.73274%0.737SS**  trans27.3151.2142.5-63.9168.7-154.2166.67.7121.1
191K32.1Very low33.8Very low180 Ų180138 Ų13878%0.78373%0.73SS**  cis-170.5154.2-10-112.9174179.1-168.90108.6
192P43.4Very low33.9Very low118 Ų118135.8 Ų135.877%0.76673%0.729SS**  trans-86.3156.8158.636.6-33.9000112.1
193V30.6Very low33.7Very low141 Ų141141.1 Ų141.186%0.85574%0.743SS**  trans166.3142166.2137.20000107.7
194T30.5Very low33.9Very low99 Ų99141.4 Ų141.461%0.60774%0.744SS**  cis-161.1172.8-32.5-36.50000106.8
195E30.7Very low34.2Very low162 Ų162142 Ų14276%0.75774%0.742SS**  trans68.4157.5154.3-76.3161.6-127.800118.6
196Q33.2Very low34.3Very low145 Ų145141.1 Ų141.168%0.67875%0.746SS**  cis-169.4152.6-39.5-131.4-173.960.700108.5
197N31Very low34.4Very low150 Ų150141.1 Ų141.180%0.80274%0.742SS**  trans68.5144163.8-50.3-42.9000118.8
198G29.8Very low34.6Very low79 Ų79144 Ų14481%0.81475%0.749SS**  trans145.9105.7169.400000114.6
199L31Very low34.8Very low179 Ų179142.6 Ų142.694%0.93775%0.751SS**  trans-79.1143.7171.3-68.2120.1000111.2
200H30.3Very low35.2Very low179 Ų179143.6 Ų143.683%0.82976%0.762SS**  163156.7111.6-165.6-97.4000112.8
201V34.5Very low35.2Very low112 Ų112140.7 Ų140.768%0.67976%0.761SS**  trans-69.8140.3-173.6173.60000114.3
202S35.7Very low35.5Very low120 Ų120137.3 Ų137.384%0.83976%0.76SS**  trans-165.5164132.6-83.40000112.5
203K41.3Very low35.3Very low202 Ų202135 Ų13588%0.87876%0.757SS**  trans-138.5-172.7-173.3-153.8177.9-177.2-178.80109.2
204E37.5Very low35.6Very low143 Ų143136.8 Ų136.867%0.66876%0.761SS**  trans92146.8179.1-54.6-145.3144.200115.6
205R39.3Very low35.6Very low176 Ų176135.2 Ų135.266%0.66477%0.765SS**  cis-161160.9-8.2-124.3176.2174.9141.6-6.5113.6Y207R205-Y207 HydrophobicContact CG-CE2 4.35Å
206G37.8Very low35.8Very low64 Ų64134.1 Ų134.166%0.6676%0.764SS**  trans101.7159.3140.600000119
207Y37.8Very low35.8Very low185 Ų185137.4 Ų137.473%0.72577%0.77SS**  cis-168.4179.6-19.8-116.9-61.7000110.8R205R205-Y207 HydrophobicContact CG-CE2 4.35Å
208L38.5Very low35.7Very low154 Ų154138 Ų13881%0.80677%0.773SS**  trans80.4138.3170.6-45.9175.6000117.5
209S38.3Very low35.6Very low104 Ų104139.5 Ų139.573%0.72777%0.769SS**  cis-159.1166.7-18.7-106.10000113.2
210T39Very low35.4Very low129 Ų129138.7 Ų138.779%0.79176%0.761SS**  trans-57.8170.4-169.243.90000118.2
211D36.4Very low35.4Very low133 Ų133135.7 Ų135.771%0.71176%0.76SS**  cis-148.3-174.726.1-155.944.2000111.6
212S39.8Very low35.3Very low110 Ų110134.4 Ų134.477%0.76976%0.761SS**  cis-154.6178.518.3-54.60000110.7
213G37.6Very low34.9Very low68 Ų68135.3 Ų135.370%0.70176%0.757SS**  cis-177.8-48.21.800000117.1
214L36.5Very low34.4Very low179 Ų179132.4 Ų132.494%0.93775%0.75SS**  trans-135139.1178.6-68.7177.3000110.9
215G32.5Very low34.2Very low67 Ų67132.3 Ų132.369%0.69175%0.754SS**  cis122.3124.412.400000109.1
216D33.9Very low33.8Very low139 Ų139131.2 Ų131.274%0.74376%0.762SS**  cis-150.7152.719.3-112.5-46.6000114.3
217R33Very low33.5Very low213 Ų213132.2 Ų132.280%0.80476%0.758SS**  trans65.3109.1148.2-67.4169.2-169.2-129.9-2.7123.7
218L29.1Very low33.3Very low162 Ų162130.7 Ų130.785%0.84876%0.763SS**  -99.4-177.3113.7-53.6177.8000107.5
219C27.9Very low32.9Very low111 Ų111131.8 Ų131.875%0.7576%0.757SS**  cis-137.4-162.213.1-85.80000110.4
220E26.7Very low32.6Very low163 Ų163135.1 Ų135.176%0.76275%0.754SS**  trans-84.5163.3-172.2-55.398.1120.700118.4
221S29.8Very low32.3Very low115 Ų115133.8 Ų133.880%0.80474%0.742SS**  trans71.2121.8138.3-66.30000125.3
222A32.5Very low32.1Very low86 Ų86133.9 Ų133.971%0.71174%0.742SS**  trans66.8148.6141.900000119.4
223N27.4Very low31.8Very low138 Ų138138.4 Ų138.474%0.73874%0.743SS**  cis-132.8165.16.7-68.3-83.4000110.6
224L31.5Very low31.6Very low142 Ų142142.6 Ų142.674%0.74375%0.75SS**  41.3133.1102.7-47.2174.6000115.2
225D32.4Very low31.3Very low141 Ų141136.5 Ų136.575%0.75473%0.73SS**  cis-142140.411.2-78.2-56.7000109.5
226D30.4Very low31.3Very low153 Ų153138.8 Ų138.882%0.81874%0.736SS**  91.7151.482.9-161.731.5000116.1
227S32Very low31.2Very low84 Ų84138.2 Ų138.259%0.58774%0.743SS**  trans82.4122.6167.4820000120.8
228N33.4Very low31.3Very low153 Ų153131.2 Ų131.282%0.81874%0.737SS**  trans68.3155.2146-60.4-34.5000122.2
229Y30.2Very low31.7Very low177 Ų177132.3 Ų132.369%0.69474%0.738SS**  cis-174.4115.8-32.9173.6-111.4000109
230R31.7Very low31.9Very low175 Ų175131.9 Ų131.966%0.6673%0.728SS**  trans61.3175.2161-79.1-170.7177.8-141.410.2117.1
231D32.9Very low32.3Very low101 Ų101131.6 Ų131.654%0.5472%0.724SS.*  cis-143.3158.5-5.3-129.3-6.9000113.5
232L33.6Very low32.5Very low134 Ų134132 Ų13270%0.70272%0.721SS**  trans50.6152.6144.8-68166.1000125.4
233Y32.4Very low32.4Very low205 Ų205134.6 Ų134.680%0.80472%0.724SS**  trans-28.3155.7146.2-62.5-104.2000114.5
234D33.1Very low32.5Very low157 Ų157133.9 Ų133.984%0.8472%0.719SS**  cis-147.4-169.737.6-143.32.3000109.8
235G30.5Very low32.6Very low51 Ų51136.9 Ų136.953%0.52672%0.721SS.*  cis164125.82.300000111.7
236S34Very low32.7Very low115 Ų115137.1 Ų137.180%0.80472%0.717SS**  trans60.8130.2158.6-58.60000123
237S32Very low32.8Very low127 Ų127134.8 Ų134.889%0.88870%0.701SS**  trans64.9143.9148.563.80000120.9
238G33.9Very low33.1Very low66 Ų66138 Ų13868%0.6871%0.705SS**  cis166159.7-9.300000113.7
239Q37Very low33.3Very low185 Ų185130.7 Ų130.786%0.86467%0.666SS**  trans67.1144.8171.4-65.2179.4-3.200116.4
240D33Very low33.5Very low102 Ų102125.9 Ų125.955%0.54565%0.649SS.*  cis-158.1155.1-8.7-127.8-26.4000115
241K35.7Very low33.3Very low157 Ų157117.9 Ų117.968%0.68362%0.62SS**  trans59.6114.9148.3-71.6148-168.8154.80125.5
242T32.2Very low33Very low122 Ų122115.6 Ų115.675%0.74861%0.607SS**  trans76.9137.713357.20000122.2
243N30.8Very low32.7Very low142 Ų142112.6 Ų112.676%0.75960%0.598SS**  cis-171.6179.79.8-97.4-22.3000113.3
244L30.3Very low32.5Very low122 Ų122113 Ų11364%0.63960%0.604SS**  cis176.2129-23.7-176.964.9000118.8
245R33.3Very low32.4Very low206 Ų206111.2 Ų111.278%0.77759%0.59SS**  trans77163156.9-68.9167.3178.7-179.10.4124.1
246Q33.6Very low32.5Very low146 Ų146116.5 Ų116.568%0.68261%0.606SS**  cis-154.6-131.2-12-107.2176.8-85.700120.9
247E32.7Very low32.3Very low104 Ų104115.9 Ų115.949%0.48660%0.602SS.*  trans-134.40-140.1-66161.5118.400124N36N36-E247 VanDerWaalsContact CB-OE1 3.26Å; N36-E247 WeakPolarHBondContact CB-OE1 3.29Å; N36-E247 VanDerWaalsContact CG-OE1 3.31Å; N36-E247 PolarHBondContact ND2-OE1 2.85Å
248K38.9Very low32.2Very low151 Ų151116.4 Ų116.466%0.65758%0.584SS**  0-112.30-66.2176.8-175.2176.20127E34 C35E34-K248 VanDerWaalsContact C-C 3.47Å; E34-K248 HydrophobicContact CB-CB 3.83Å; E34-K248 WeakPolarHBondContact O-CA 3.16Å; E34-K248 PolarHBondContact O-N 2.8Å; C35-K248 WeakPolarHBondContact CA-O 3.44Å; C35-K248 WeakPolarHBondContact CB-O 3.41Å; C35-K248 VanDerWaalsContact N-C 3.32Å
249S37.3Very low32.1Very low0 Ų0116.9 Ų116.90%057%0.568CS.*  trans-145.70-166.989.40000128.3T33 E34 Y52T33-S249 CarbonylContact C-O 2.82Å; T33-S249 PolarHBondContact N-O 3.24Å; T33-S249 PolarHBondContact OG1-O 2.89Å; E34-S249 WeakPolarHBondContact CB-O 3.28Å; E34-S249 PolarHBondContact N-O 3.12Å; E34-S249 VanDerWaalsContact OE2-CA 3.28Å; E34-S249 WeakPolarHBondContact OE2-CA 3.43Å; E34-S249 VanDerWaalsContact OE2-CB 3.3Å; E34-S249 WeakPolarHBondContact OE2-CB 3.35Å; E34-S249 PolarHBondContact OE2-N 3.07Å; E34-S249 PolarHBondContact OE2-OG 3.48Å; Y52-S249 WeakPolarHBondContact OH-CB 3.5Å
250H35.1Very low31.9Very low76 Ų76111 Ų11135%0.35255%0.548SS..  000-75.5113.6000129.5T33 E34 F51 Y52 F61T33-H250 WeakPolarHBondContact OG1-CB 3.47Å; T33-H250 PolarHBondContact OG1-O 2.9Å; E34-H250 CovalentContact OE1-CE1 1.74Å; E34-H250 IonicContact OE1-CE1 3.3Å; E34-H250 PolarHBondContact OE1-CE1 3.48Å; E34-H250 IonicContact OE1-CG 3.32Å; E34-H250 IonicContact OE1-ND1 2.98Å; E34-H250 PolarHBondContact OE1-ND1 2.98Å; E34-H250 IonicContact OE1-NE2 3.48Å; E34-H250 PolarHBondContact OE1-NE2 3.26Å; E34-H250 IonicContact OE2-CE1 2.73Å; E34-H250 PolarHBondContact OE2-CE1 3.24Å; E34-H250 IonicContact OE2-ND1 3.2Å; F51-H250 CarbonylContact C-O 3.59Å; Y52-H250 WeakPolarHBondContact CA-O 3.39Å; Y52-H250 VanDerWaalsContact CB-O 3.32Å; Y52-H250 WeakPolarHBondContact CB-O 3.46Å; Y52-H250 WeakPolarHBondContact CD1-O 3.43Å; Y52-H250 VanDerWaalsContact CE1-C 3.5Å; Y52-H250 VanDerWaalsContact CE2-CA 3.48Å; Y52-H250 PolarHBondContact N-O 2.9Å; Y52-H250 WeakPolarHBondContact OH-CA 3.14Å; Y52-H250 PolarHBondContact OH-N 2.9Å; F61-H250 AromaticContact CE2-CD2 3.89Å; F61-H250 AromaticContact CZ-CD2 3.75Å
251T27.6Very low32.1Very low7 Ų7112.8 Ų112.84%0.04356%0.556CS.*  000-47.90000122.5F45 K47 D48 Y52 Y57 F61F45-T251 CarbonylContact C-O 3.16Å; F45-T251 WeakPolarHBondContact CB-O 3.34Å; K47-T251 WeakPolarHBondContact O-CB 3.29Å; K47-T251 WeakPolarHBondContact O-CG2 3.47Å; D48-T251 HydrophobicContact CB-CG2 3.72Å; D48-T251 WeakPolarHBondContact OD2-CG2 3.31Å; Y52-T251 WeakPolarHBondContact CD2-O 3.37Å; Y52-T251 VanDerWaalsContact CG-N 3.27Å; Y57-T251 WeakPolarHBondContact CD2-O 3.46Å; F61-T251 HydrophobicContact CD2-CG2 4.44Å; F61-T251 HydrophobicContact CE1-CG2 4.36Å; F61-T251 HydrophobicContact CE2-CG2 3.6Å; F61-T251 HydrophobicContact CZ-CG2 3.55Å
252L26.7Very low32.2Very low53 Ų53111.3 Ų111.328%0.27756%0.564SS.*  000-130.4-179.7000127V46 K47 Y57V46-L252 CarbonylContact C-O 3.53Å; V46-L252 WeakPolarHBondContact CA-O 3.4Å; V46-L252 PolarHBondContact N-O 3.05Å; K47-L252 HydrophobicContact CB-CB 3.87Å; K47-L252 WeakPolarHBondContact CB-O 3.42Å; K47-L252 HydrophobicContact CD-CB 3.92Å; K47-L252 PolarHBondContact N-O 3.06Å; Y57-L252 HydrophobicContact CE2-CB 4.46Å; Y57-L252 HydrophobicContact CE2-CD2 4.12Å; Y57-L252 HydrophobicContact CE2-CG 3.85Å; Y57-L252 VanDerWaalsContact OH-CD2 3.3Å; Y57-L252 WeakPolarHBondContact OH-CD2 3.19Å
253S27Very low32.9Very low71 Ų71108.7 Ų108.750%0.49756%0.562SS.*  000-95.90000124.3V46V46-S253 PolarHBondContact O-OG 3.37Å
254F28.6Very low33.1Very low213 Ų213113.4 Ų113.493%0.93457%0.569SS**  000-95.5-62000123.4
255H29.4Very low33.4Very low119 Ų119113.4 Ų113.455%0.55157%0.574SS**  000-155-108.9000122.6I287H255-I287 HydrophobicContact CB-CD1 4.4Å; H255-I287 HydrophobicContact CB-CG1 4.12Å
256L32.4Very low33.6Very low162 Ų162109.4 Ų109.485%0.84857%0.574SS**  000-112.774.3000118
257S31.2Very low33.6Very low103 Ų103107.4 Ų107.472%0.7258%0.576SS**  000-159.30000121.7
258R28.9Very low33.6Very low138 Ų138108.3 Ų108.352%0.52159%0.594SS.*  0151.90120.2-59.1164-99.9-2.2131M279R258-M279 PolarHBondContact NH1-SD 3.25Å
259H32.8Very low33.2Very low76 Ų76106 Ų10635%0.35259%0.589SS.*  trans-169.60150.5-156-153.4000117.5M279 Q280H259-M279 HydrophobicContact CB-SD 4.44Å; H259-M279 PolarHBondContact CD2-SD 3.16Å; H259-M279 PolarHBondContact CE1-SD 3.27Å; H259-M279 VanDerWaalsContact CG-SD 3.55Å; H259-M279 PolarHBondContact NE2-SD 3.47Å; H259-Q280 HydrophobicContact CB-CG 4.31Å; H259-Q280 PolarHBondContact ND1-N 3.2Å
260S32Very low32.8Very low61 Ų61117.5 Ų117.543%0.42763%0.634SS.*  0-170.30-140.50000112.9Q280S260-Q280 WeakPolarHBondContact OG-CG 3.48Å; S260-Q280 PolarHBondContact OG-NE2 3.27Å
261L37.1Very low32.8Very low139 Ų139117.4 Ų117.473%0.72865%0.654SS**  cis-170-173-3.6-119.2167.3000109.5
262C38.1Very low32.9Very low126 Ų126126 Ų12685%0.85169%0.685SS**  cis-167.9-173.4-10-1590000113.3
263G47.2Very low33.1Very low67 Ų67132.6 Ų132.669%0.69171%0.708SS**  trans15110.3163.600000129.5
264R35.6Very low33.3Very low242 Ų242136.8 Ų136.891%0.91372%0.724SS**  trans71.8174.4-168.9-125.7177.1172.3-169.2-0.2110.8
265V36.7Very low33.4Very low122 Ų122133.9 Ų133.974%0.73972%0.718SS**  cis-130.3-161.67.2-123.90000109.9
266P37.3Very low33.3Very low121 Ų121136.9 Ų136.979%0.78673%0.732SS**  trans-103.4153.8-161.441.4-36.4000118
267S33.7Very low33.1Very low104 Ų104133.2 Ų133.273%0.72772%0.72SS**  trans-173.1170.3158.949.40000108.8N269S267-N269 PolarHBondContact O-ND2 3.29Å
268S32.3Very low33Very low123 Ų123138 Ų13886%0.8672%0.724SS**  trans-65.9133.6-170.940.60000113.5
269N29.8Very low33.1Very low104 Ų104137 Ų13756%0.55673%0.726SS**  trans-94.3109.8-178.1-81.2-117.9000110.9S267 R272S267-N269 PolarHBondContact O-ND2 3.29Å; N269-R272 PolarHBondContact OD1-NE 2.96Å; N269-R272 VanDerWaalsContact OD1-NE 3.07Å; N269-R272 PolarHBondContact OD1-NH2 2.84Å
270Y28.6Very low33.1Very low240 Ų240137.8 Ų137.894%0.94173%0.73SS**  trans-133.5143.3160.8-114.1-101.5000109.1
271G35Very low33.2Very low74 Ų74141.4 Ų141.476%0.76374%0.744SS**  trans100.616.3-176.400000116.5
272R31.4Very low32.9Very low187 Ų187140.5 Ų140.571%0.70674%0.74SS**  trans-78.5150.3158.1-62-172.6-171.1-1603.8108.7N269N269-R272 PolarHBondContact OD1-NE 2.96Å; N269-R272 VanDerWaalsContact OD1-NE 3.07Å; N269-R272 PolarHBondContact OD1-NH2 2.84Å
273Y30.3Very low32.6Very low193 Ų193141.1 Ų141.176%0.75774%0.735SS**  trans65.1127.1-164.8-46.2-86.6000110.9
274L30.7Very low31.7Very low159 Ų159146.9 Ų146.983%0.83274%0.744SS**SBendcis-137.4105.425.2-71.7160.6000113.2
275N30.6Very low31.8Very low152 Ų152143.4 Ų143.481%0.81374%0.742SS**  trans-177.184.5137.6-113-83.7000110.7S277N275-S277 PolarHBondContact O-N 3.35Å
276Q27.9Very low31.5Very low182 Ų182142.8 Ų142.885%0.8574%0.74SS**  trans-87.683.6171.8-74.4-173.1-4.700110.7
277S27.5Very low31.1Very low84 Ų84142 Ų14259%0.58773%0.728SS**  trans-147.9140.2154.567.20000111.3N275N275-S277 PolarHBondContact O-N 3.35Å
278Y29.3Very low31.1Very low205 Ų205141.9 Ų141.980%0.80473%0.725SS**  trans61.280.8174.5-69.3-79.7000119
279M31.5Very low31Very low115 Ų115142.7 Ų142.757%0.56772%0.72SS**  trans-136.6140.5150.1-79.8-60.8142.400108.8R258 H259R258-M279 PolarHBondContact NH1-SD 3.25Å; H259-M279 HydrophobicContact CB-SD 4.44Å; H259-M279 PolarHBondContact CD2-SD 3.16Å; H259-M279 PolarHBondContact CE1-SD 3.27Å; H259-M279 VanDerWaalsContact CG-SD 3.55Å; H259-M279 PolarHBondContact NE2-SD 3.47Å
280Q33.3Very low31.1Very low94 Ų94144 Ų14444%0.43973%0.727SS.*  trans71.6157.1-162-57.9-165-6.900113.8H259 S260H259-Q280 HydrophobicContact CB-CG 4.31Å; H259-Q280 PolarHBondContact ND1-N 3.2Å; S260-Q280 WeakPolarHBondContact OG-CG 3.48Å; S260-Q280 PolarHBondContact OG-NE2 3.27Å
281L32.6Very low31.2Very low136 Ų136137.1 Ų137.171%0.71271%0.706SS**  cis-113.6-160.37.2-81.2166.3000113.2
282N31.6Very low31.1Very low120 Ų120145 Ų14564%0.64271%0.713SS**  trans-139.1152.2171.8-147.59.9000109.6
283N31.2Very low31.2Very low140 Ų140147 Ų14775%0.74972%0.722SS**SBendtrans66.9109.9-179.8-59-16.7000118.2
284Q29.8Very low31.4Very low188 Ų188147.5 Ų147.588%0.87973%0.728SS**  trans73165.2164.2-46.9-172.530.100118.2
285I36.6Very low31.7Very low169 Ų169151 Ų15187%0.86773%0.73SS**  trans78.3145.7172.1-62.2173.1000115.3
286P29.9Very low31.7Very low109 Ų109151.4 Ų151.471%0.70873%0.732SS**  trans-121.3-174.7-137.644.8-35.6000118.9
287I30.5Very low32Very low105 Ų105150 Ų15054%0.53873%0.73SS.*  trans-59.9140.1-174-52.5156.5000115.4H255H255-I287 HydrophobicContact CB-CD1 4.4Å; H255-I287 HydrophobicContact CB-CG1 4.12Å
288P32.4Very low32.2Very low100 Ų100150.5 Ų150.565%0.64973%0.734SS**  trans-123.9115.2152.434.6-20.6000114.7
289N31.6Very low32.1Very low141 Ų141147.5 Ų147.575%0.75474%0.736SS**  trans35.3124.6147.7-58.6-13.2000123.9
290N30.9Very low32.2Very low132 Ų132148.4 Ų148.471%0.70675%0.749SS**  trans69.2102132.9-6111.1000122.1
291D30.1Very low32.2Very low95 Ų95150.3 Ų150.351%0.50877%0.767SS.*  46.594.3122.3-65.3-69.4000121K47K47-D291 WeakPolarHBondContact CE-OD1 3.46Å; K47-D291 WeakPolarHBondContact CE-OD2 3.49Å; K47-D291 IonicContact NZ-OD1 3.66Å; K47-D291 PolarHBondContact NZ-OD1 3.31Å; K47-D291 IonicContact NZ-OD2 2.64Å; K47-D291 PolarHBondContact NZ-OD2 3.06Å
292R34.4Very low32.1Very low238 Ų238152.3 Ų152.390%0.89878%0.778SS**  trans-133.168.2155.8-77.5-171.1169.8-176.5-2.7112.9
293Y32Very low32.3Very low231 Ų231154 Ų15491%0.90679%0.786SS**  trans-144.847.4164.5-99.6-70.4000112.8R295Y293-R295 PolarHBondContact O-N 3.18Å
294K36.1Very low32.4Very low202 Ų202154 Ų15488%0.87879%0.792SS**  trans-67.1125.8161.4-90.9-168.9173.5-175.50108.8N296K294-N296 PolarHBondContact O-N 3.15Å
295R37Very low32.9Very low233 Ų233149.6 Ų149.688%0.87978%0.782SS**  trans-75110.7174-61.9177.9-170.4135.92.9109Y293 L297Y293-R295 PolarHBondContact O-N 3.18Å; R295-L297 PolarHBondContact O-N 3.47Å
296N29.4Very low33.5Very low160 Ų160145.9 Ų145.986%0.85677%0.771SS**  trans-77.180.3158.1-73.8-5.9000108K294K294-N296 PolarHBondContact O-N 3.15Å
297L34.2Very low34.5Very low152 Ų152147.2 Ų147.280%0.79677%0.768SS**  trans-112.995.6163.5-154.176.9000106.8R295R295-L297 PolarHBondContact O-N 3.47Å
298S31.4Very low35.3Very low96 Ų96144.7 Ų144.767%0.67176%0.758SS**  trans-61.3141.4-173.9-58.90000111.6T300S298-T300 PolarHBondContact O-N 3.04Å; S298-T300 VanDerWaalsContact O-N 3.08Å
299T27Very low36.3Very low141 Ų141148.8 Ų148.887%0.86576%0.76SS**  trans-65.9101.7168.744.50000110.4
300T34.9Very low37.5Very low134 Ų134146.4 Ų146.482%0.82275%0.745SS**PPolyproline II helixtrans-90.5128.215249.60000108.1S298S298-T300 PolarHBondContact O-N 3.04Å; S298-T300 VanDerWaalsContact O-N 3.08Å
301T33.7Very low38.6Very low134 Ų134142.1 Ų142.182%0.82272%0.72SS**PPolyproline II helixtrans-65.9162-172.935.70000113.3N303T301-N303 PolarHBondContact O-N 2.81Å
302L30.2Very low39.8Very low179 Ų179142.4 Ų142.494%0.93772%0.718SS**PPolyproline II helixtrans-53.5128.2167.8-70.7157.8000109.7
303N35.4Very low40.8Very low154 Ų154131.8 Ų131.882%0.82468%0.679SS**  trans-136.9138.9158.7-146.6-10.4000109.3T301 S305T301-N303 PolarHBondContact O-N 2.81Å; N303-S305 PolarHBondContact O-N 3.49Å
304T32.4Very low41.7Very low141 Ų141125.4 Ų125.487%0.86567%0.666SS**  trans-76.8117.5-163.847.10000111.8
305S40.1Very low42.1Very low95 Ų95122.2 Ų122.266%0.66466%0.658SS**  trans-133.4131.5168.9-172.10000110.2N303 Q307N303-S305 PolarHBondContact O-N 3.49Å; S305-Q307 VanDerWaalsContact C-N 3.28Å; S305-Q307 PolarHBondContact O-N 3.08Å
306S49.1Very low42.1Very low92 Ų92113.4 Ų113.464%0.64364%0.641SS**  trans-81.8-1.2-173.744.30000114.4W107W107-S306 PolarHBondContact NE1-O 2.9Å
307Q51.5Low42.6Very low136 Ų136109.4 Ų109.464%0.63664%0.637SS**PPolyproline II helixtrans-70.6124.2-172.6-68.6-72.3-4.400113S305S305-Q307 VanDerWaalsContact C-N 3.28Å; S305-Q307 PolarHBondContact O-N 3.08Å
308P48.2Very low42.9Very low52 Ų52111.1 Ų111.134%0.33864%0.638SS.*PPolyproline II helixtrans-73.7129175.230.3-33.4000110.8I117I117-P308 HydrophobicContact CD1-CB 4.35Å
309R52.7Low43.2Very low186 Ų186109 Ų10970%0.70262%0.623SS**EExtended strand (participates in β ladder)trans-99.1120.8178-71.5-171.8176.1-130.80.1111.6T105 V106T105-R309 CarbonylContact C-O 3.52Å; T105-R309 VanDerWaalsContact CA-O 3.32Å; T105-R309 WeakPolarHBondContact CA-O 3.46Å; V106-R309 PolarHBondContact N-O 3.24Å; V106-R309 PolarHBondContact O-N 2.91Å; V106-R309 VanDerWaalsContact O-N 3.13Å
310Q55.9Low43.8Very low92 Ų92108.8 Ų108.843%0.4361%0.606SS.*EExtended strand (participates in β ladder)trans-75.1147.6169.4-63.7-165.274.300111.3T105 D143T105-Q310 HydrophobicContact CG2-CG 3.8Å; D143-Q310 PolarHBondContact OD2-NE2 3.4Å
311F55.8Low43.9Very low41 Ų41108.1 Ų108.118%0.1859%0.592CS.*EExtended strand (participates in β ladder)trans-154.2149.4165.465.5-72.8000110.7A79 F89 V104 V106 F111 L313A79-F311 HydrophobicContact CB-CE2 3.66Å; A79-F311 HydrophobicContact CB-CZ 3.78Å; F89-F311 HydrophobicContact CZ-CE2 4.22Å; F89-F311 AromaticContact CZ-CZ 3.98Å; F89-F311 HydrophobicContact CZ-CZ 3.98Å; V104-F311 HydrophobicContact CB-CD1 4.29Å; V104-F311 HydrophobicContact CB-CE1 3.61Å; V104-F311 HydrophobicContact CB-CE2 4.14Å; V104-F311 HydrophobicContact CB-CZ 3.56Å; V104-F311 HydrophobicContact CG1-CE1 3.64Å; V104-F311 HydrophobicContact CG1-CZ 3.59Å; V104-F311 HydrophobicContact CG2-CZ 4.46Å; V104-F311 PolarHBondContact N-O 3.46Å; V104-F311 WeakPolarHBondContact O-CD1 3.12Å; V104-F311 WeakPolarHBondContact O-CE1 3.46Å; V104-F311 PolarHBondContact O-N 2.93Å; V106-F311 HydrophobicContact CG2-CD1 3.96Å; V106-F311 HydrophobicContact CG2-CE1 3.33Å; V106-F311 HydrophobicContact CG2-CZ 4.13Å; F111-F311 HydrophobicContact CD1-CE1 4.22Å; F111-F311 AromaticContact CD1-CZ 3.9Å; F111-F311 HydrophobicContact CD1-CZ 3.9Å; F111-F311 HydrophobicContact CE1-CE1 4.4Å; F111-F311 AromaticContact CE1-CZ 3.99Å; F111-F311 HydrophobicContact CE1-CZ 3.99Å; F311-L313 HydrophobicContact CD2-CD1 4.37Å; F311-L313 HydrophobicContact CE2-CD1 3.91Å
312H54.5Low44.2Very low101 Ų101105.9 Ų105.947%0.46858%0.575SS.*EExtended strand (participates in β ladder)trans-93.3140.5174.4-82.2-101.3000111.1R103R103-H312 WeakPolarHBondContact CG-CE1 3.5Å; R103-H312 WeakPolarHBondContact CG-NE2 3.4Å
313L54.7Low44.5Very low16 Ų16102.6 Ų102.68%0.08456%0.564CS.*PPolyproline II helixtrans-78.7132.7163.6-8771.5000109.5V77 F89 F98 G101 D102 V104 F311V77-L313 HydrophobicContact CG1-CD2 4.01Å; F89-L313 HydrophobicContact CD1-CD2 4.09Å; F89-L313 HydrophobicContact CE1-CD1 3.75Å; F89-L313 HydrophobicContact CE1-CD2 3.69Å; F89-L313 HydrophobicContact CE1-CG 4.25Å; F89-L313 HydrophobicContact CZ-CD1 4.14Å; F98-L313 HydrophobicContact CB-CD2 4.36Å; G101-L313 VanDerWaalsContact CA-O 3.26Å; G101-L313 WeakPolarHBondContact CA-O 3.37Å; G101-L313 PolarHBondContact N-O 3.01Å; D102-L313 PolarHBondContact O-N 3.47Å; D102-L313 VanDerWaalsContact O-N 3.16Å; V104-L313 HydrophobicContact CB-CD1 4.33Å; V104-L313 HydrophobicContact CG2-CD1 3.56Å; F311-L313 HydrophobicContact CD2-CD1 4.37Å; F311-L313 HydrophobicContact CE2-CD1 3.91Å
314P52Low44.6Very low97 Ų97100.6 Ų100.663%0.6356%0.56SS**PPolyproline II helixtrans-66146.5177.428.6-35.1000111.3
315D43.5Very low44.5Very low134 Ų13495.8 Ų95.872%0.71754%0.538SS*.PPolyproline II helixtrans-56.1150.3-179.3-96.6-50.8000114.1G317D315-G317 PolarHBondContact O-N 2.94Å
316G38.3Very low44.1Very low49 Ų4995.2 Ų95.251%0.50553%0.531SS..THydrogen-bonded Turntrans-64.35.8-16600000117.6K318G316-K318 VanDerWaalsContact C-N 3.33Å; G316-K318 PolarHBondContact O-N 3.34Å
317G39Very low43.4Very low76 Ų7699.8 Ų99.878%0.78454%0.539SS*.THydrogen-bonded Turntrans-78.1-6-178.700000115.9D315D315-G317 PolarHBondContact O-N 2.94Å
318K40.3Very low42.3Very low188 Ų188101.7 Ų101.782%0.81755%0.546SS*.  trans-139.475.3-179.7-67.3179.3-175.2168.30112G316 R320G316-K318 VanDerWaalsContact C-N 3.33Å; G316-K318 PolarHBondContact O-N 3.34Å; K318-R320 PolarHBondContact O-N 3.09Å; K318-R320 VanDerWaalsContact O-N 3.13Å
319S38.4Very low41.6Very low50 Ų50109.2 Ų109.235%0.3557%0.568SS.*  trans-59.3114.1165.740.30000110E75 F321E75-S319 VanDerWaalsContact OE1-CB 3.3Å; E75-S319 WeakPolarHBondContact OE1-CB 3.35Å; S319-F321 PolarHBondContact O-N 2.66Å; S319-F321 WeakPolarHBondContact OG-CE2 3.27Å
320R38.9Very low40.7Very low137 Ų137104 Ų10452%0.51757%0.565SS.*  trans-77.973170.9-82.6-175.4-80139.2-0.8109.4T78 K318 L322T78-R320 VanDerWaalsContact OG1-CZ 3.28Å; T78-R320 PolarHBondContact OG1-NH1 3.18Å; T78-R320 PolarHBondContact OG1-NH2 3.01Å; K318-R320 PolarHBondContact O-N 3.09Å; K318-R320 VanDerWaalsContact O-N 3.13Å; R320-L322 PolarHBondContact O-N 2.69Å
321F36.4Very low39.7Very low121 Ų121105.8 Ų105.853%0.53158%0.583SS.*BIsolated β-bridgetrans-56.3120.7161.6-69.8-70.8000108.7G74 E75 S319G74-F321 WeakPolarHBondContact O-CD1 3.48Å; E75-F321 HydrophobicContact CG-CD1 4.17Å; E75-F321 HydrophobicContact CG-CE1 3.43Å; E75-F321 VanDerWaalsContact CG-CE1 3.43Å; E75-F321 HydrophobicContact CG-CZ 3.72Å; S319-F321 PolarHBondContact O-N 2.66Å; S319-F321 WeakPolarHBondContact OG-CE2 3.27Å
322L40.2Very low38.8Very low86 Ų86110.9 Ų110.945%0.4561%0.611SS.*PPolyproline II helixtrans-65.8134.1159.3-64.5174.6000107A63 L72 V76 R320A63-L322 HydrophobicContact CB-CD1 4.32Å; L72-L322 HydrophobicContact CB-CD1 4.34Å; V76-L322 HydrophobicContact CG2-CD1 4.21Å; V76-L322 HydrophobicContact CG2-CG 4.36Å; R320-L322 PolarHBondContact O-N 2.69Å
323P37.7Very low37.8Very low110 Ų110115.5 Ų115.571%0.71463%0.63SS**PPolyproline II helixtrans-64.3133.3-17425.3-33.8000110.6G325P323-G325 PolarHBondContact O-N 3.3Å
324P36.7Very low36.6Very low113 Ų113118.3 Ų118.373%0.73466%0.663SS**  trans-57.2113.4173.4-26.535.6000111.1T326P324-T326 PolarHBondContact O-N 3.31Å
325G31.3Very low35.8Very low39 Ų39125.3 Ų125.340%0.40268%0.677SS.*  trans-76.552.6-179.100000113.2F45 P323F45-G325 VanDerWaalsContact CE1-O 3.27Å; F45-G325 WeakPolarHBondContact CE1-O 3.11Å; F45-G325 WeakPolarHBondContact CZ-O 3.46Å; P323-G325 PolarHBondContact O-N 3.3Å
326T30.5Very low35.2Very low84 Ų84124.1 Ų124.152%0.51568%0.679SS.*  trans-141.699.6-177.339.70000111.4P324P324-T326 PolarHBondContact O-N 3.31Å
327K35.7Very low35.1Very low187 Ų187125.6 Ų125.681%0.81369%0.687SS**  trans-136.396.3164-76.6-166.9174.5-174.80110.3Y329K327-Y329 HydrophobicContact CB-CD2 4.48Å
328F28.2Very low34.8Very low177 Ų177127.7 Ų127.778%0.77669%0.689SS**  trans-67.4135.7162.9-63.3-90.1000109.1
329Y33.6Very low34.6Very low209 Ų209124 Ų12482%0.8269%0.687SS**  trans-142.9123.4166.4-96.5-86.2000109.3K327K327-Y329 HydrophobicContact CB-CD2 4.48Å
330A33.1Very low34.4Very low77 Ų77125.9 Ų125.964%0.63671%0.706SS**  trans-117.5157.8168.800000108.8
331T35.6Very low34.1Very low129 Ų129127.4 Ų127.479%0.79172%0.723SS**  trans61.7140.315845.10000118.1
332L35.6Very low34Very low149 Ų149126.8 Ų126.878%0.7873%0.733SS**  cis-146.3178-1.9-96.8150.2000110.9
333F33.6Very low34Very low198 Ų198127.7 Ų127.787%0.86874%0.744SS**  trans-75.8167.6-168.5-57.2-106000117.3
334G30.7Very low33.6Very low75 Ų75129.1 Ų129.177%0.77375%0.745SS**  trans165.185.6144.500000119.9
335R33.9Very low33.3Very low243 Ų243133.1 Ų133.192%0.91775%0.747SS**  trans3.3151.6152.4-67.7179.7170.7-179.9-2.4120.8
336S32.6Very low33.3Very low109 Ų109136.2 Ų136.276%0.76275%0.754SS**  cis-167.4-148.3-9.2-77.80000106.6
337A34.2Very low33.4Very low81 Ų81137.8 Ų137.867%0.66976%0.76SS**  cis-164.8162.1-0.900000111.1
338S33.1Very low33.2Very low120 Ų120134 Ų13484%0.83975%0.748SS**  trans64150.5159-51.60000118.3
339S36.5Very low33.3Very low109 Ų109131.8 Ų131.876%0.76275%0.745SS**  cis-141.2132.9-2.8-67.70000107.5
340A33.7Very low33.3Very low91 Ų91127.5 Ų127.575%0.75274%0.74SS**  67.4113.373.500000116.3
341I33.4Very low33.3Very low169 Ų169128.1 Ų128.187%0.86774%0.74SS**  trans-175.4153.7141.7-95.9156.9000109.4
342S34.3Very low33.3Very low108 Ų108128.2 Ų128.276%0.75574%0.74SS**  trans-148.1-145.9178.3-55.40000106.3
343P39.5Very low33.4Very low105 Ų105126.1 Ų126.168%0.68274%0.736SS**  cis-140.5-159.5-10.628.5-0.6000114.1
344L29.3Very low33.3Very low140 Ų140126.7 Ų126.773%0.73373%0.732SS**  trans74.5157.9162.2-40.7179.7000116.1
345Y31.5Very low33.5Very low197 Ų197126.8 Ų126.877%0.77372%0.721SS**  cis-101147.12-110.5-127.2000111.6
346N31.5Very low33.6Very low103 Ų103120.7 Ų120.755%0.55171%0.711SS**  58.213976.7-103.619.5000112.9
347N32.2Very low33.8Very low118 Ų118120.6 Ų120.663%0.63170%0.702SS**  cis-163.9-179.9-6.4-127.5-5.4000107
348N32.2Very low33.9Very low106 Ų106122.5 Ų122.557%0.56771%0.705SS**  cis-166.9147.818.3-130.8-16.8000109.5
349N30Very low34Very low132 Ų132121.5 Ų121.571%0.70670%0.704SS**  trans57159.4146.8-53.2-25.4000120.4
350T32.1Very low34Very low119 Ų119121.7 Ų121.773%0.7371%0.705SS**  cis-148.1157.38.9-27.40000111.2
351S34.4Very low34.1Very low90 Ų90123.5 Ų123.563%0.62971%0.707SS**  trans34.9118.1149.256.70000120.1
352T35.3Very low34.2Very low130 Ų130118.7 Ų118.780%0.79870%0.7SS**  cis55149.742.3880000114.3
353P37Very low34.3Very low105 Ų105119.8 Ų119.868%0.68270%0.702SS**  cis-147.9-174.818.441.3-20.4000117.8
354R32Very low34.2Very low210 Ų210121.4 Ų121.479%0.79271%0.705SS**  trans70.7160147.2-117106.7173.5-98.2-8.2117.3
355S35.5Very low34.6Very low77 Ų77119 Ų11954%0.53869%0.693SS.*  cis-164.2146.8-1.9-152.90000114.2
356T35.4Very low34.9Very low115 Ų115117 Ų11771%0.70669%0.688SS**  trans53.6161.2139.748.10000121.4
357N36.5Very low35.1Very low108 Ų108116.7 Ų116.758%0.57868%0.683SS**  cis-150.7141.30.8-115.6-1.8000108.5
358T35.7Very low35.7Very low121 Ų121114.4 Ų114.474%0.74268%0.675SS**  49.3138.395.1740000115.8
359A36Very low35.8Very low98 Ų98116 Ų11681%0.8168%0.683SS**  cis-141.4-156.817.500000110.2
360S36.5Very low36.1Very low113 Ų113117.1 Ų117.179%0.7969%0.688SS**  cis-142.9-132.15.765.60000113.5
361T35.7Very low36.3Very low130 Ų130118.7 Ų118.780%0.79869%0.69SS**  trans-166.5151.3-132.8-30.70000114.7
362G36Very low36.3Very low68 Ų68120.6 Ų120.670%0.70170%0.698SS**  trans173.7130.5164.100000112.8
363T35.6Very low36.3Very low130 Ų130118.6 Ų118.680%0.79869%0.689SS**  trans-154.6162.5-163.349.10000115.6
364N37Very low36.2Very low139 Ų139124.6 Ų124.674%0.74370%0.698SS**  trans-159.4-179171.9-140.6-77.5000115.1
365N38.8Very low36.3Very low90 Ų90119.3 Ų119.348%0.48169%0.693SS.*  trans-149.7-162.2-160.5-68.688.7000116.2N735 T736N365-N735 PolarHBondContact ND2-O 3.16Å; N365-N735 VanDerWaalsContact ND2-O 3.16Å; N365-T736 WeakPolarHBondContact CA-OG1 3.23Å; N365-T736 HydrophobicContact CB-CG2 4.25Å
366F38Very low36.3Very low154 Ų154122.5 Ų122.568%0.67570%0.704SS**  trans93153.7172.7-57.4-75.7000118.9T736F366-T736 PolarHBondContact N-OG1 3.19Å; F366-T736 VanDerWaalsContact N-OG1 3.15Å; F366-T736 WeakPolarHBondContact O-CB 2.93Å
367H35.8Very low36.2Very low98 Ų98123.1 Ų123.145%0.45470%0.703SS.*  -155.7-178.6-63.5-120.2161.5000111.2T736H367-T736 HydrophobicContact CB-CG2 4.16Å; H367-T736 WeakPolarHBondContact CD2-CG2 3.08Å
368P44.2Very low36.2Very low69 Ų69126.8 Ų126.845%0.44871%0.713SS.*  trans-137.5-168.4-142.843.8-22.1000119.1S737P368-S737 WeakPolarHBondContact CB-OG 3.39Å
369D35.4Very low36.5Very low140 Ų140126.3 Ų126.375%0.74971%0.712SS**  trans99159.6137.1-85.2-27.2000125.1
370I36.1Very low36.4Very low156 Ų156130.8 Ų130.880%0.871%0.714SS**  trans70.6155.6177.456.260.9000118.8
371I35.5Very low36.3Very low151 Ų151126.5 Ų126.577%0.77469%0.686SS**  cis-139.3-17712.7-31158.6000111.9
372T34.5Very low36.1Very low131 Ų131125.3 Ų125.380%0.80467%0.674SS**  trans-142.8-176.4174.667.40000111.3
373S35Very low35.9Very low87 Ų87125.4 Ų125.461%0.60866%0.663SS**  cis-166.6-159.515.850.90000110.6
374R34.1Very low35.7Very low231 Ų231123.2 Ų123.287%0.87266%0.659SS**  trans84.6162.2170.5-55.6163.9-175.2172.50.4115.5
375S35.8Very low35.5Very low99 Ų99125.8 Ų125.869%0.69266%0.664SS**  cis-179.1170.7-20.7-87.20000108.6
376L34.7Very low35.3Very low144 Ų144128.3 Ų128.375%0.75468%0.677SS**  cis-170.9169.7-18.9-99.4168000109.7
377N32.9Very low35.1Very low128 Ų128128.6 Ų128.668%0.68469%0.685SS**  trans72.3164.8167.9-58.3-70.2000118.4
378K36.9Very low35.1Very low185 Ų185131.8 Ų131.880%0.80470%0.7SS**  cis-161.4157.6-30.6-105.4175.7-178.21780111
379P42.5Very low34.6Very low111 Ų111133.5 Ų133.572%0.72171%0.705SS**  trans-138.1174.3-178.343.8-28.9000117.7
380F33.7Very low34.7Very low193 Ų193134.4 Ų134.485%0.84670%0.703SS**  trans174.2149.9143.1-106.8-72000112.8H755F380-H755 PolarHBondContact O-CD2 2.87Å
381A34.3Very low34.7Very low23 Ų23134 Ų13419%0.1970%0.701CS.*  trans-170150.6179.600000120.5S753 M754 H755A381-S753 VanDerWaalsContact CB-C 3.48Å; A381-S753 WeakPolarHBondContact CB-O 3.31Å; A381-M754 HydrophobicContact CB-CB 3.62Å; A381-M754 HydrophobicContact CB-CG 4.43Å; A381-M754 HydrophobicContact CB-SD 4.07Å; A381-H755 HydrophobicContact CB-CB 4.24Å
382L31.3Very low34.7Very low104 Ų104135.2 Ų135.255%0.54570%0.701SS.*  trans-165169.6167.1-76.4-172.3000110.9H755 T756L382-H755 PolarHBondContact N-ND1 2.68Å; L382-H755 VanDerWaalsContact N-ND1 3.18Å; L382-H755 CarbonylContact O-C 3.53Å; L382-H755 WeakPolarHBondContact O-CA 3.17Å; L382-H755 PolarHBondContact O-ND1 2.68Å; L382-T756 VanDerWaalsContact O-CG2 3.22Å; L382-T756 WeakPolarHBondContact O-CG2 3.15Å; L382-T756 PolarHBondContact O-N 3.49Å
383S31.9Very low34.8Very low70 Ų70134.1 Ų134.149%0.4969%0.694SS.*  cis179.5149-36.562.30000114.8
384A32Very low34.8Very low85 Ų85135 Ų13570%0.70269%0.692SS**  trans86.8152.415200000125.3
385F32.9Very low34.9Very low192 Ų192131.7 Ų131.784%0.84268%0.684SS**  trans92.1114.2159.3-64.6-70.5000125.6
386N33.3Very low34.9Very low144 Ų144135.4 Ų135.477%0.7770%0.695SS**  trans17.3131.5141.3-68.9-21.3000124.1
387L34Very low34.7Very low160 Ų160133.2 Ų133.284%0.83869%0.692SS**  -177.4-179.6100.6-108.8167.1000115.1
388H36Very low34.6Very low164 Ų164135.5 Ų135.576%0.75970%0.703SS**  trans-70.9180-178.3-72.233.3000113.6
389D34.6Very low34.4Very low105 Ų105132.1 Ų132.156%0.56170%0.703SS**  cis-168.4164.329.2-150.7-4.9000115.2
390K36.3Very low34Very low160 Ų160133.2 Ų133.270%0.69671%0.708SS**  trans38.3143158.1-73.2147-160.9153.10121.9
391L36.3Very low34.1Very low148 Ų148129.6 Ų129.678%0.77570%0.701SS**  -164.2136.369.8-85169.8000110
392K36.8Very low34.1Very low175 Ų175134.7 Ų134.776%0.76173%0.73SS**  63.4142.888.5-77.8-155.7177.1-177.10115.3
393T35.1Very low34.4Very low109 Ų109134.9 Ų134.967%0.66974%0.74SS**  cis-164.6179.1-1.711.40000108.5
394D34.8Very low34.8Very low106 Ų106137.5 Ų137.557%0.56775%0.754SS**  cis-157.7169.87.5-134.1-21.2000114
395K37.4Very low35.2Very low161 Ų161142.5 Ų142.570%0.776%0.759SS**  trans24.5140.1147.1-71.2153.5-162.5151.20125.4
396L34.4Very low35.4Very low176 Ų176142.2 Ų142.292%0.92176%0.758SS**  -155.5155.9105.5-108.5168.7000111.3
397S31.4Very low35.5Very low99 Ų99141.9 Ų141.969%0.69276%0.755SS**  trans-163.2151.8-167.657.40000114.2
398L31.9Very low35.6Very low176 Ų176138.8 Ų138.892%0.92175%0.753SS**  trans-153.5145.7166.6-148.971.3000112.7
399S31Very low35.5Very low113 Ų113140.2 Ų140.279%0.7975%0.751SS**  trans-164.3151.9-175.355.70000113.3
400T33.8Very low35.5Very low135 Ų135141.9 Ų141.983%0.82876%0.758SS**  trans-149.2164.2-175.6-31.60000112.6
401T36.1Very low35.3Very low116 Ų116140.6 Ų140.671%0.71276%0.759SS**  trans-157.5164.5-152.450.60000112.8
402T35.8Very low35.2Very low130 Ų130138.4 Ų138.480%0.79876%0.756SS**  cis-178.1147.6-22.436.60000106.7
403S36.9Very low35.1Very low108 Ų108135 Ų13576%0.75575%0.746SS**  trans-158.6109.7175.8-162.50000119.9
404T40.8Very low35.2Very low125 Ų125134 Ų13477%0.76774%0.74SS**  trans63.7169155.671.50000120.5
405K39.1Very low35.2Very low190 Ų190133 Ų13383%0.82674%0.738SS**  cis-139.5177.64.6-58.6174-177.1176.90109.4
406K38.7Very low35.2Very low186 Ų186131.3 Ų131.381%0.80974%0.736SS**  cis78.7134.721.4-112.2-164.3169.3-176.10116.5
407I35.1Very low35.4Very low137 Ų137129.2 Ų129.270%0.70373%0.726SS**  cis-160.2164.4-2.25.6173000107.7
408A35.9Very low35.7Very low96 Ų96130.3 Ų130.379%0.79372%0.724SS**  cis80.9137.3900000119.6
409R33.9Very low35.9Very low194 Ų194128.5 Ų128.573%0.73272%0.715SS**  cis-109.8-128.61-153.5-155.2-60.8164.1-5.4113
410I33.5Very low36.1Very low139 Ų139129.1 Ų129.171%0.71371%0.71SS**  cis-159.1159.54.3-2.4175.9000107.4
411L33.8Very low36Very low134 Ų134132 Ų13270%0.70271%0.707SS**  cis77.2143.214.4-47.5-171.9000116.7
412S34.1Very low36Very low102 Ų102131.3 Ų131.371%0.71370%0.699SS**  cis179.7163.69.428.80000109.3
413D34.7Very low36.1Very low104 Ų104130.9 Ų130.956%0.55669%0.692SS**  cis-173.5-163.2-12.5-145.1-45000110.6S789 I790D413-S789 VanDerWaalsContact CB-O 3.31Å; D413-S789 WeakPolarHBondContact CB-O 3.41Å; D413-S789 VanDerWaalsContact OD1-C 3.27Å; D413-I790 PolarHBondContact OD1-N 2.97Å
414T35.7Very low36.1Very low88 Ų88131.7 Ų131.754%0.5469%0.687SS.*  trans108.6-171.3158.572.70000124.6D788 S789 I790T414-D788 HydrophobicContact CG2-CB 3.96Å; T414-S789 VanDerWaalsContact CA-O 3.31Å; T414-S789 WeakPolarHBondContact CA-O 3.29Å; T414-S789 VanDerWaalsContact CG2-O 3.3Å; T414-S789 WeakPolarHBondContact CG2-O 3.38Å; T414-S789 PolarHBondContact N-O 3.2Å; T414-I790 HydrophobicContact CG2-CD1 4.31Å
415T35.4Very low36Very low85 Ų85131.7 Ų131.752%0.52168%0.682SS.*  -111.7150.9-123.7-13.50000123.7I790T415-I790 HydrophobicContact CG2-CD1 3.33Å; T415-I790 HydrophobicContact CG2-CG1 3.67Å; T415-I790 VanDerWaalsContact OG1-CD1 3.22Å; T415-I790 WeakPolarHBondContact OG1-CD1 3.38Å
416D36.4Very low35.9Very low124 Ų124129.1 Ų129.166%0.66368%0.677SS**  trans63.3158.7134.8-81.7-12.5000128.1
417D39.7Very low35.9Very low133 Ų133124.8 Ų124.871%0.71167%0.67SS**  trans86.697.1155.8-84.6-27.9000123.9
418N37.5Very low36Very low122 Ų122125.3 Ų125.365%0.65267%0.669SS**  68.5119125.1-85-59.1000124
419N36.3Very low36.2Very low137 Ų137128.3 Ų128.373%0.73367%0.667SS**  trans77102.9132.8-65.5-29.9000123.7
420N34.1Very low36.1Very low127 Ų127124.4 Ų124.468%0.67967%0.665SS**  90.4126.3105.1-164.872.6000121.2
421Y33.5Very low36.3Very low194 Ų194122.2 Ų122.276%0.76166%0.661SS**  trans70.6148.9159.1-92.4-136.1000117.2
422N34.7Very low36.4Very low102 Ų102124.1 Ų124.155%0.54567%0.667SS.*  cis-161.4-178.8-8-154.628.9000110.6
423D37.7Very low36.4Very low121 Ų121126.6 Ų126.665%0.64767%0.671SS**  trans68.6149.9150.2-70.2-48.7000120.6
424N37.3Very low36.3Very low125 Ų125127.1 Ų127.167%0.66868%0.678SS**  cis-169.4171.9-30.6-137.8-35.2000112.9
425I39.4Very low36.2Very low126 Ų126127.9 Ų127.965%0.64669%0.687SS**  trans76.6101.9147.1-70.4162.3000123
426N37.3Very low36.4Very low136 Ų136132.8 Ų132.873%0.72770%0.701SS**  66.9150.8117.4-52.5-8.8000128.3
427S38.2Very low36.2Very low94 Ų94132.1 Ų132.166%0.65771%0.706SS**  trans78.4146.1143.8-71.70000121.1
428E37.4Very low36Very low148 Ų148134.3 Ų134.369%0.69271%0.712SS**  cis-170.6175.5-20.4-124.5166.7136.600112.5
429H39.3Very low35.7Very low160 Ų160138.6 Ų138.674%0.74172%0.719SS**  trans68.9162.7159.9-68.3-43.6000121.5
430T32.9Very low35.9Very low112 Ų112138.5 Ų138.569%0.68772%0.723SS**  cis-170.1149.8-42.7-93.90000111.5
431S37.3Very low35.8Very low92 Ų92142.3 Ų142.364%0.64373%0.73SS**  trans74.5118.8155.462.70000125.5
432Q35Very low36Very low175 Ų175139.5 Ų139.582%0.81873%0.725SS**  53.4125.7124.5-51.1177.334.400123.1
433L35.4Very low36Very low154 Ų154140.3 Ų140.381%0.80673%0.73SS**  175.5128.7106.1-93.7158000116.2
434T32.8Very low35.9Very low114 Ų114141.8 Ų141.870%0.69974%0.737SS**  trans-0.2121.7159.955.30000124.7
435S32.7Very low35.9Very low105 Ų105144.1 Ų144.173%0.73475%0.748SS**  86.7154.712483.30000123.1
436K40Very low35.8Very low187 Ų187143.2 Ų143.281%0.81375%0.753SS**  trans7278.7165-67.4178.3-179.2172.60119.6
437S32.4Very low36Very low110 Ų110145.3 Ų145.377%0.76976%0.758SS**  37.410912262.30000120.2
438H35.7Very low36.1Very low180 Ų180146.5 Ų146.583%0.83377%0.767SS**  -149.8166.2124.2-156.1-105.6000112.1
439R31.5Very low36.2Very low211 Ų211143 Ų14380%0.79677%0.77SS**  trans-68.5135.6168-67.7165.1160.7170.2-8.6110
440T40.7Very low36.1Very low135 Ų135140.9 Ų140.983%0.82877%0.771SS**  -171.6139.4100.529.20000112.9
441Y31.2Very low36.4Very low207 Ų207143.3 Ų143.381%0.81278%0.778SS**  trans-1.6124.1145.8-128.9-105.1000117.9
442M37.6Very low36.3Very low135 Ų135146.6 Ų146.667%0.66579%0.787SS**  178.2136.2114.1-76.6-112.572.100110.8
443D35Very low36.9Very low120 Ų120145 Ų14564%0.64278%0.783SS**  trans49.4127149-48-21.1000124.3
444D34.1Very low37.5Very low151 Ų151143.2 Ų143.281%0.80778%0.775SS**  trans40128.7146-60.8-17000124
445I38.9Very low38.2Very low175 Ų175143.6 Ų143.690%0.89777%0.773SS**  trans-177.7165.3135-96.5155.8000110.6
446S36.2Very low38.9Very low106 Ų106148.9 Ų148.974%0.74178%0.777SS**  trans-121.8176.4-162.8-63.10000116.3
447Q42.6Very low39.5Very low180 Ų180145.4 Ų145.484%0.84177%0.767SS**  trans97.1106.3154-63.4175.9-600122.1
448S40.7Very low40.5Very low119 Ų119144.4 Ų144.483%0.83275%0.752SS**  trans38.9148.1131.654.10000124.7
449G37.8Very low41.9Very low74 Ų74139.1 Ų139.176%0.76373%0.732SS**  cis178.7-70.63.500000120.8
450P37.5Very low43.7Very low116 Ų116133.4 Ų133.475%0.75372%0.721SS**  trans-110.2163.9-144.439.2-36.6000119.6
451I39Very low44.9Very low164 Ų164132.8 Ų132.884%0.84171%0.708SS**  trans-141151.1166.6-66.3180000109.3
452L35.7Very low46.6Very low161 Ų161126.9 Ų126.984%0.84369%0.694SS**  trans-101.2143.9176.5-67.1172.9000113.5
453L46.7Very low47.9Very low140 Ų140128.7 Ų128.773%0.73369%0.693SS**  trans-166.1116.2161.6-111.8170.8000114I458L453-I458 VanDerWaalsContact O-CD1 3.32Å; L453-I458 WeakPolarHBondContact O-CD1 3.44Å
454N48.6Very low49.5Very low117 Ų117128.2 Ų128.263%0.62669%0.686SS**  trans41.175.2161.8-75.9-3.5000120.3R456 N457N454-R456 VanDerWaalsContact C-N 3.32Å; N454-R456 PolarHBondContact O-N 2.91Å; N454-R456 VanDerWaalsContact O-N 3.15Å; N454-N457 PolarHBondContact O-N 3.47Å
455D47.8Very low51.2Low122 Ų122124.5 Ų124.565%0.65267%0.665SS**Hα-helixtrans-52.4-36.2176.5-65.5-71.1000116.1N457 I458 T459D455-N457 VanDerWaalsContact C-N 3.33Å; D455-N457 PolarHBondContact O-N 3.08Å; D455-I458 CarbonylContact O-C 3.42Å; D455-I458 WeakPolarHBondContact O-CB 3.21Å; D455-I458 PolarHBondContact O-N 3.49Å; D455-I458 VanDerWaalsContact O-N 3.14Å; D455-T459 WeakPolarHBondContact O-CG2 3.36Å; D455-T459 PolarHBondContact O-N 3.49Å
456R46.8Very low52.5Low217 Ų217120.1 Ų120.182%0.81966%0.656SS**Hα-helixtrans-59.9-42.8-175.2-78.3-172.9175.3-179.30112.3N454 T459 V460N454-R456 VanDerWaalsContact C-N 3.32Å; N454-R456 PolarHBondContact O-N 2.91Å; N454-R456 VanDerWaalsContact O-N 3.15Å; R456-T459 PolarHBondContact O-N 2.73Å; R456-T459 PolarHBondContact O-OG1 2.98Å; R456-V460 WeakPolarHBondContact O-CG2 3.31Å; R456-V460 PolarHBondContact O-N 3.3Å
457N52.6Low53.7Low113 Ų113120.2 Ų120.260%0.60466%0.655SS**Hα-helixtrans-69.8-39.8177.3-69.20.8000110.8N454 D455 T459 V460 E461N454-N457 PolarHBondContact O-N 3.47Å; D455-N457 VanDerWaalsContact C-N 3.33Å; D455-N457 PolarHBondContact O-N 3.08Å; N457-T459 VanDerWaalsContact C-N 3.32Å; N457-T459 PolarHBondContact O-N 2.99Å; N457-V460 PolarHBondContact O-N 2.88Å; N457-V460 VanDerWaalsContact O-N 3.11Å; N457-E461 PolarHBondContact O-N 3.11Å
458I54.9Low54.8Low89 Ų89114.1 Ų114.146%0.45663%0.628SS.*Hα-helixtrans-58.8-41.8175-61.5174.7000110.8L453 D455 V460 T462L453-I458 VanDerWaalsContact O-CD1 3.32Å; L453-I458 WeakPolarHBondContact O-CD1 3.44Å; D455-I458 CarbonylContact O-C 3.42Å; D455-I458 WeakPolarHBondContact O-CB 3.21Å; D455-I458 PolarHBondContact O-N 3.49Å; D455-I458 VanDerWaalsContact O-N 3.14Å; I458-V460 VanDerWaalsContact C-N 3.35Å; I458-V460 PolarHBondContact O-N 2.87Å; I458-T462 WeakPolarHBondContact O-CB 3.32Å; I458-T462 PolarHBondContact O-N 3.04Å; I458-T462 PolarHBondContact O-OG1 3.06Å
459T64.3Low55.7Low69 Ų69114 Ų11442%0.42362%0.624SS.*Hα-helixtrans-68.3-31176.6650000113.5D455 R456 N457 R463D455-T459 WeakPolarHBondContact O-CG2 3.36Å; D455-T459 PolarHBondContact O-N 3.49Å; R456-T459 PolarHBondContact O-N 2.73Å; R456-T459 PolarHBondContact O-OG1 2.98Å; N457-T459 VanDerWaalsContact C-N 3.32Å; N457-T459 PolarHBondContact O-N 2.99Å; T459-R463 WeakPolarHBondContact O-CB 3.28Å; T459-R463 PolarHBondContact O-N 3.44Å; T459-R463 VanDerWaalsContact O-N 3.09Å
460V69.2Low56.9Low92 Ų92115.5 Ų115.556%0.55863%0.63SS**Hα-helixtrans-73.7-47.3176.6172.90000110.6R456 N457 I458 R463 K464R456-V460 WeakPolarHBondContact O-CG2 3.31Å; R456-V460 PolarHBondContact O-N 3.3Å; N457-V460 PolarHBondContact O-N 2.88Å; N457-V460 VanDerWaalsContact O-N 3.11Å; I458-V460 VanDerWaalsContact C-N 3.35Å; I458-V460 PolarHBondContact O-N 2.87Å; V460-R463 PolarHBondContact O-N 3.34Å; V460-K464 WeakPolarHBondContact O-CB 3.41Å; V460-K464 PolarHBondContact O-N 3.02Å
461E64.8Low58.3Low121 Ų121111.7 Ų111.757%0.56561%0.611SS**Hα-helixtrans-67.3-43176-69-152.1122.900112.1N457 R463 K464 L465N457-E461 PolarHBondContact O-N 3.11Å; E461-R463 PolarHBondContact O-N 2.83Å; E461-K464 CarbonylContact O-C 3.57Å; E461-K464 WeakPolarHBondContact O-CA 3.38Å; E461-K464 WeakPolarHBondContact O-CB 3.39Å; E461-K464 PolarHBondContact O-N 3.29Å; E461-L465 WeakPolarHBondContact O-CB 3.08Å; E461-L465 WeakPolarHBondContact O-CG 3.4Å; E461-L465 PolarHBondContact O-N 3.32Å
462T66.8Low59.5Low83 Ų83110.9 Ų110.951%0.50960%0.604SS.*Hα-helixtrans-58.5-38.7174.8-580000111.1I458 A466I458-T462 WeakPolarHBondContact O-CB 3.32Å; I458-T462 PolarHBondContact O-N 3.04Å; I458-T462 PolarHBondContact O-OG1 3.06Å; T462-A466 WeakPolarHBondContact O-CB 3.36Å; T462-A466 PolarHBondContact O-N 3.08Å
463R65.7Low61Low173 Ų173108.2 Ų108.265%0.65359%0.587SS**Hα-helixtrans-69.7-35.5174.9-167.7-177.5-55.7169.74.4112.5T459 V460 E461 C467T459-R463 WeakPolarHBondContact O-CB 3.28Å; T459-R463 PolarHBondContact O-N 3.44Å; T459-R463 VanDerWaalsContact O-N 3.09Å; V460-R463 PolarHBondContact O-N 3.34Å; E461-R463 PolarHBondContact O-N 2.83Å; R463-C467 PolarHBondContact O-SG 3.46Å
464K69.2Low61.7Low111 Ų111107.4 Ų107.448%0.48357%0.574SS.*Hα-helixtrans-65.5-45.7173.8-167.6-162.3-176.5-1480111.3V460 E461 C467 E473V460-K464 WeakPolarHBondContact O-CB 3.41Å; V460-K464 PolarHBondContact O-N 3.02Å; E461-K464 CarbonylContact O-C 3.57Å; E461-K464 WeakPolarHBondContact O-CA 3.38Å; E461-K464 WeakPolarHBondContact O-CB 3.39Å; E461-K464 PolarHBondContact O-N 3.29Å; K464-C467 PolarHBondContact O-N 3.48Å; K464-E473 IonicContact NZ-OE1 2.65Å; K464-E473 PolarHBondContact NZ-OE1 2.73Å
465L68.5Low62.7Low72 Ų72106.3 Ų106.338%0.37757%0.568SS.*Hα-helixtrans-73.7-34.3-179.8-62178.4000112.5E461 C467 L468E461-L465 WeakPolarHBondContact O-CB 3.08Å; E461-L465 WeakPolarHBondContact O-CG 3.4Å; E461-L465 PolarHBondContact O-N 3.32Å; L465-C467 PolarHBondContact O-N 3.12Å; L465-C467 VanDerWaalsContact O-N 3.16Å; L465-L468 HydrophobicContact CD2-CD1 3.98Å; L465-L468 WeakPolarHBondContact O-CB 3.49Å; L465-L468 PolarHBondContact O-N 2.93Å
466A67.7Low63.8Low84 Ų84109.9 Ų109.969%0.69458%0.578SS**THydrogen-bonded Turntrans-64.3-15.8173.800000113.7T462 L468T462-A466 WeakPolarHBondContact O-CB 3.36Å; T462-A466 PolarHBondContact O-N 3.08Å; A466-L468 VanDerWaalsContact C-N 3.31Å
467C61.9Low65.1Low107 Ų107103.9 Ų103.972%0.72357%0.569SS**THydrogen-bonded Turntrans-84.8-0.8171.5-630000113.4R463 K464 L465R463-C467 PolarHBondContact O-SG 3.46Å; K464-C467 PolarHBondContact O-N 3.48Å; L465-C467 PolarHBondContact O-N 3.12Å; L465-C467 VanDerWaalsContact O-N 3.16Å
468L64.5Low66Low52 Ų52101.2 Ų101.227%0.27256%0.557SS.*SBendtrans-110.7136.4-177.2-57.9172.9000110.9L465 A466 A470 G471 E473L465-L468 HydrophobicContact CD2-CD1 3.98Å; L465-L468 WeakPolarHBondContact O-CB 3.49Å; L465-L468 PolarHBondContact O-N 2.93Å; A466-L468 VanDerWaalsContact C-N 3.31Å; L468-A470 PolarHBondContact O-N 3.13Å; L468-G471 PolarHBondContact O-N 3.22Å; L468-E473 HydrophobicContact CD1-CB 4.45Å; L468-E473 HydrophobicContact CD1-CG 3.66Å
469P58.7Low66.7Low116 Ų116102.2 Ų102.275%0.75357%0.569SS**G310 helixtrans-60.4131.3172.426.8-33.5000109.9G471P469-G471 PolarHBondContact O-N 3.28Å; P469-G471 VanDerWaalsContact O-N 3.11Å
470A63.7Low66.9Low107 Ų107108.7 Ų108.788%0.88459%0.586SS**G310 helixtrans5713.3-172.100000115.9L468 Q472L468-A470 PolarHBondContact O-N 3.13Å; A470-Q472 PolarHBondContact O-N 3.26Å
471G66.7Low66.7Low35 Ų35108.3 Ų108.336%0.36159%0.586SS.*G310 helixtrans69.514.2178.500000115.1L468 P469L468-G471 PolarHBondContact O-N 3.22Å; P469-G471 PolarHBondContact O-N 3.28Å; P469-G471 VanDerWaalsContact O-N 3.11Å
472Q65Low66.3Low148 Ų148107.6 Ų107.669%0.69258%0.584SS**  trans-113134.5-175.6-171.7172.1-5.400110.9A470 R474A470-Q472 PolarHBondContact O-N 3.26Å; Q472-R474 PolarHBondContact O-N 3Å
473E66.6Low66Low105 Ų105109.3 Ų109.349%0.49159%0.587SS.*PPolyproline II helixtrans-65.8133.9171.2-72.7-165.2-177.700110.1K464 L468 D475K464-E473 IonicContact NZ-OE1 2.65Å; K464-E473 PolarHBondContact NZ-OE1 2.73Å; L468-E473 HydrophobicContact CD1-CB 4.45Å; L468-E473 HydrophobicContact CD1-CG 3.66Å; E473-D475 PolarHBondContact O-N 2.99Å
474R61Low65.6Low122 Ų122110.8 Ų110.846%0.4659%0.592SS.*PPolyproline II helixtrans-62.4129.3-179.7-169.7-157.7-164.4728.5110.2Q472 K476 T478 P479Q472-R474 PolarHBondContact O-N 3Å; R474-K476 PolarHBondContact O-N 3.23Å; R474-T478 PolarHBondContact NE-O 3.41Å; R474-T478 PolarHBondContact NE-OG1 3.36Å; R474-T478 VanDerWaalsContact NE-OG1 3.14Å; R474-P479 PolarHBondContact NH2-O 3.31Å
475D69.6Low65Low94 Ų94112.1 Ų112.150%0.50360%0.595SS.*PPolyproline II helixtrans-56.9123.8167.2179.79.8000110.6E473 S477 T478E473-D475 PolarHBondContact O-N 2.99Å; D475-S477 VanDerWaalsContact CG-OG 3.23Å; D475-S477 PolarHBondContact O-N 3.2Å; D475-S477 WeakPolarHBondContact OD1-CB 3.48Å; D475-S477 PolarHBondContact OD1-N 2.83Å; D475-S477 PolarHBondContact OD1-OG 2.9Å; D475-S477 WeakPolarHBondContact OD2-CB 3.32Å; D475-S477 PolarHBondContact OD2-OG 3.12Å; D475-T478 HydrophobicContact CB-CG2 4.21Å; D475-T478 PolarHBondContact O-N 3.47Å; D475-T478 PolarHBondContact O-OG1 3.27Å
476K71.5Confident64.5Low197 Ų197113.2 Ų113.286%0.85760%0.602SS**THydrogen-bonded Turntrans-68.5-17.4-179.6-61.8171.2-173.6168.60112.4R474 T478R474-K476 PolarHBondContact O-N 3.23Å; K476-T478 VanDerWaalsContact C-N 3.26Å
477S75.1Confident63.8Low91 Ų91114.9 Ų114.964%0.63659%0.59SS**THydrogen-bonded Turntrans-66.7-29.9169.389.70000112D475D475-S477 VanDerWaalsContact CG-OG 3.23Å; D475-S477 PolarHBondContact O-N 3.2Å; D475-S477 WeakPolarHBondContact OD1-CB 3.48Å; D475-S477 PolarHBondContact OD1-N 2.83Å; D475-S477 PolarHBondContact OD1-OG 2.9Å; D475-S477 WeakPolarHBondContact OD2-CB 3.32Å; D475-S477 PolarHBondContact OD2-OG 3.12Å
478T69.8Low63.8Low58 Ų58114.1 Ų114.136%0.35658%0.584SS.*SBendtrans-86.3121.2-175.769.10000111.1R474 D475 K476R474-T478 PolarHBondContact NE-O 3.41Å; R474-T478 PolarHBondContact NE-OG1 3.36Å; R474-T478 VanDerWaalsContact NE-OG1 3.14Å; D475-T478 HydrophobicContact CB-CG2 4.21Å; D475-T478 PolarHBondContact O-N 3.47Å; D475-T478 PolarHBondContact O-OG1 3.27Å; K476-T478 VanDerWaalsContact C-N 3.26Å
479P70.4Confident63.6Low109 Ų109112.6 Ų112.671%0.70858%0.579SS**PPolyproline II helixtrans-58.5148.1174.325.3-33.6000110.1R474R474-P479 PolarHBondContact NH2-O 3.31Å
480R68.2Low63.8Low205 Ų205110.8 Ų110.877%0.77457%0.567SS**PPolyproline II helixtrans-58.8144175.2-56.8179.3-161.6-97.6-2.1109I482R480-I482 PolarHBondContact O-N 3.35Å
481P65.5Low63.9Low84 Ų84110 Ų11055%0.54555%0.553SS.*PPolyproline II helixtrans-63.8139.8173.5-3.522.7000106.8E483P481-E483 PolarHBondContact O-N 2.92Å
482I56.6Low63.7Low106 Ų106109.5 Ų109.554%0.54455%0.545SS..  trans-68.4103.8175.6-59.8176000106.6R480 D486R480-I482 PolarHBondContact O-N 3.35Å; I482-D486 HydrophobicContact CB-CB 4.49Å; I482-D486 HydrophobicContact CG2-CB 3.77Å
483E60.4Low63.8Low120 Ų120107.7 Ų107.756%0.56155%0.549SS*.  trans-64.8162173.4-73-164.1-166.500110.1P481 Y485 D486P481-E483 PolarHBondContact O-N 2.92Å; E483-Y485 PolarHBondContact O-N 3.14Å; E483-D486 PolarHBondContact N-OD2 2.89Å; E483-D486 PolarHBondContact O-N 3.15Å
484R57.2Low63.8Low203 Ų203104 Ų10477%0.76654%0.539SS*.THydrogen-bonded Turntrans-56.3-14.7172-168.9170-179.6-107.7-0113.3
485Y56.4Low64.3Low139 Ų139101.9 Ų101.955%0.54554%0.54SS..THydrogen-bonded Turntrans-102.1-10.5177.8-49.3-69.2000114.2E483 W487E483-Y485 PolarHBondContact O-N 3.14Å; Y485-W487 VanDerWaalsContact C-N 3.33Å
486D57.6Low64.4Low95 Ų95100.8 Ų100.851%0.50854%0.536SS..SBendtrans-87.3-2.7175-69.9-39.8000112.8I482 E483I482-D486 HydrophobicContact CB-CB 4.49Å; I482-D486 HydrophobicContact CG2-CB 3.77Å; E483-D486 PolarHBondContact N-OD2 2.89Å; E483-D486 PolarHBondContact O-N 3.15Å
487W52.9Low64.4Low119 Ų11995.9 Ų95.945%0.45152%0.519SS..SBendtrans-59130.4173.3-86.784.2000110.5E145 Y485 A489E145-W487 HydrophobicContact CB-CH2 3.8Å; E145-W487 HydrophobicContact CB-CZ3 4.43Å; E145-W487 HydrophobicContact CG-CH2 3.43Å; E145-W487 VanDerWaalsContact CG-CH2 3.43Å; E145-W487 HydrophobicContact CG-CZ2 4.05Å; E145-W487 HydrophobicContact CG-CZ3 3.92Å; Y485-W487 VanDerWaalsContact C-N 3.33Å; W487-A489 PolarHBondContact O-N 2.88Å
488P62.1Low64.1Low91 Ų9192.5 Ų92.559%0.59150%0.496SS*.PPolyproline II helixtrans-58.1128.7178.624.7-33.8000109.3T604P488-T604 HydrophobicContact CB-CG2 4.46Å
489A60.2Low64.3Low20 Ų2094 Ų9417%0.16550%0.499CS..PPolyproline II helixtrans-56130.7179.800000109.7W487 Y596 A602W487-A489 PolarHBondContact O-N 2.88Å; A489-Y596 HydrophobicContact CB-CD1 3.74Å; A489-Y596 HydrophobicContact CB-CE1 3.71Å; A489-A602 HydrophobicContact CB-CB 4.01Å
490P64.2Low64.7Low78 Ų7892.6 Ų92.651%0.50649%0.485SS..PPolyproline II helixtrans-59.7143.4174.326.4-33.9000108.9A492 Y596P490-A492 PolarHBondContact O-N 3.02Å; P490-Y596 HydrophobicContact CG-CD2 4.41Å
491P64.4Low64.9Low90 Ų9085.2 Ų85.258%0.58446%0.46SS*.PPolyproline II helixtrans-55.3127.4-179.122.6-33.3000109.6V495 V496P491-V495 HydrophobicContact CB-CB 4.47Å; P491-V495 HydrophobicContact CB-CG1 4.34Å; P491-V496 HydrophobicContact CB-CG2 3.86Å; P491-V496 HydrophobicContact CG-CG2 3.72Å; P491-V496 WeakPolarHBondContact O-CG2 3.28Å
492A62.1Low65.5Low25 Ų2587.1 Ų87.121%0.20746%0.457CS..PPolyproline II helixtrans-56.4149.7-177.100000110.7P490 G494 V495 V496P490-A492 PolarHBondContact O-N 3.02Å; A492-G494 PolarHBondContact O-N 3.49Å; A492-G494 VanDerWaalsContact O-N 3.08Å; A492-V495 HydrophobicContact CB-CG2 4.31Å; A492-V495 WeakPolarHBondContact O-CA 3.46Å; A492-V495 WeakPolarHBondContact O-CB 3.48Å; A492-V495 PolarHBondContact O-N 3.03Å; A492-V496 PolarHBondContact O-N 3.12Å
493S67.4Low66.5Low110 Ų11085.9 Ų85.977%0.76945%0.448SS*.Hα-helixtrans-53.7-36.4-174.351.40000113.6V496 L497S493-V496 PolarHBondContact O-N 3.44Å; S493-L497 VanDerWaalsContact O-CB 3.29Å; S493-L497 WeakPolarHBondContact O-CB 3.44Å; S493-L497 PolarHBondContact O-N 2.67Å
494G67.7Low67.4Low27 Ų2787.1 Ų87.128%0.27845%0.448SS..Hα-helixtrans-65.2-36172.900000114.2A492 L497 A498A492-G494 PolarHBondContact O-N 3.49Å; A492-G494 VanDerWaalsContact O-N 3.08Å; G494-L497 PolarHBondContact O-N 3.38Å; G494-A498 VanDerWaalsContact O-CB 3.29Å; G494-A498 WeakPolarHBondContact O-CB 3.37Å; G494-A498 PolarHBondContact O-N 3.42Å
495V70.4Confident68.1Low79 Ų7979.1 Ų79.148%0.47942%0.418SS..Hα-helixtrans-68.9-44.7175-179.10000110.4P491 A492 L497 A498 E499P491-V495 HydrophobicContact CB-CB 4.47Å; P491-V495 HydrophobicContact CB-CG1 4.34Å; A492-V495 HydrophobicContact CB-CG2 4.31Å; A492-V495 WeakPolarHBondContact O-CA 3.46Å; A492-V495 WeakPolarHBondContact O-CB 3.48Å; A492-V495 PolarHBondContact O-N 3.03Å; V495-L497 VanDerWaalsContact C-N 3.32Å; V495-L497 PolarHBondContact O-N 2.73Å; V495-A498 PolarHBondContact O-N 3.07Å; V495-E499 WeakPolarHBondContact O-CB 3.46Å; V495-E499 PolarHBondContact O-N 2.83Å
496V71.6Confident69.2Low70 Ų7077.5 Ų77.542%0.42442%0.415SS..Hα-helixtrans-62.1-40.1175.7179.30000111.3P491 A492 S493 L500P491-V496 HydrophobicContact CB-CG2 3.86Å; P491-V496 HydrophobicContact CG-CG2 3.72Å; P491-V496 WeakPolarHBondContact O-CG2 3.28Å; A492-V496 PolarHBondContact O-N 3.12Å; S493-V496 PolarHBondContact O-N 3.44Å; V496-L500 WeakPolarHBondContact O-CB 3.41Å; V496-L500 PolarHBondContact O-N 2.62Å
497L72.4Confident70.2Confident95 Ų9579.5 Ų79.550%0.49742%0.416SS..Hα-helixtrans-66.7-44.8176.5-178.559.8000111.9S493 G494 V495 E499 L500 M501S493-L497 VanDerWaalsContact O-CB 3.29Å; S493-L497 WeakPolarHBondContact O-CB 3.44Å; S493-L497 PolarHBondContact O-N 2.67Å; G494-L497 PolarHBondContact O-N 3.38Å; V495-L497 VanDerWaalsContact C-N 3.32Å; V495-L497 PolarHBondContact O-N 2.73Å; L497-E499 VanDerWaalsContact C-N 3.33Å; L497-E499 PolarHBondContact O-N 3.01Å; L497-L500 PolarHBondContact O-N 2.88Å; L497-M501 HydrophobicContact CD1-CE 4.41Å; L497-M501 HydrophobicContact CD1-CG 4.47Å; L497-M501 HydrophobicContact CG-CE 4.49Å; L497-M501 HydrophobicContact CG-SD 4.35Å; L497-M501 WeakPolarHBondContact O-CB 3.31Å; L497-M501 WeakPolarHBondContact O-CG 3.26Å; L497-M501 PolarHBondContact O-N 3.47Å
498A67.9Low71.2Confident20 Ų2077.8 Ų77.817%0.16541%0.409CS..Hα-helixtrans-62.1-39.4176.600000112G494 V495 M501 R502G494-A498 VanDerWaalsContact O-CB 3.29Å; G494-A498 WeakPolarHBondContact O-CB 3.37Å; G494-A498 PolarHBondContact O-N 3.42Å; V495-A498 PolarHBondContact O-N 3.07Å; A498-M501 PolarHBondContact O-N 3.28Å; A498-R502 WeakPolarHBondContact O-CB 3.41Å; A498-R502 PolarHBondContact O-N 3.46Å
499E75.6Confident71.9Confident90 Ų9080.2 Ų80.242%0.42141%0.406SS..Hα-helixtrans-66.3-46.8175-159.262.7-111.600111.6V495 L497 M501 R502 E503V495-E499 WeakPolarHBondContact O-CB 3.46Å; V495-E499 PolarHBondContact O-N 2.83Å; L497-E499 VanDerWaalsContact C-N 3.33Å; L497-E499 PolarHBondContact O-N 3.01Å; E499-M501 VanDerWaalsContact C-N 3.27Å; E499-M501 PolarHBondContact O-N 3.28Å; E499-R502 CarbonylContact O-C 3.59Å; E499-R502 WeakPolarHBondContact O-CA 3.5Å; E499-R502 WeakPolarHBondContact O-CB 3.35Å; E499-R502 PolarHBondContact O-N 3.1Å; E499-R502 IonicContact OE1-CZ 3.54Å; E499-R502 IonicContact OE1-NE 3.47Å; E499-R502 IonicContact OE1-NH1 2.65Å; E499-R502 PolarHBondContact OE1-NH1 3.36Å; E499-R502 IonicContact OE2-CZ 3.89Å; E499-R502 IonicContact OE2-NH1 2.69Å; E499-R502 PolarHBondContact OE2-NH1 3.24Å; E499-R502 IonicContact OE2-NH2 3.24Å; E499-E503 PolarHBondContact O-N 2.86Å
500L78.2Confident72.7Confident78 Ų7884.2 Ų84.241%0.40842%0.422SS..Hα-helixtrans-64.7-30.6177.6-172.7142.7000112.6V496 L497 R504V496-L500 WeakPolarHBondContact O-CB 3.41Å; V496-L500 PolarHBondContact O-N 2.62Å; L497-L500 PolarHBondContact O-N 2.88Å; L500-R504 VanDerWaalsContact O-CB 3.32Å; L500-R504 WeakPolarHBondContact O-CB 3.41Å; L500-R504 PolarHBondContact O-N 3.35Å
501M72.5Confident73.3Confident51 Ų5186.4 Ų86.425%0.25143%0.425SS..Hα-helixtrans-70.3-38.2169.4-76.6178.8158.500112.4L497 A498 E499 R504 R505 A531L497-M501 HydrophobicContact CD1-CE 4.41Å; L497-M501 HydrophobicContact CD1-CG 4.47Å; L497-M501 HydrophobicContact CG-CE 4.49Å; L497-M501 HydrophobicContact CG-SD 4.35Å; L497-M501 WeakPolarHBondContact O-CB 3.31Å; L497-M501 WeakPolarHBondContact O-CG 3.26Å; L497-M501 PolarHBondContact O-N 3.47Å; A498-M501 PolarHBondContact O-N 3.28Å; E499-M501 VanDerWaalsContact C-N 3.27Å; E499-M501 PolarHBondContact O-N 3.28Å; M501-R504 PolarHBondContact O-N 3.26Å; M501-R505 WeakPolarHBondContact O-CG 3.45Å; M501-R505 PolarHBondContact O-N 2.73Å; M501-R505 VanDerWaalsContact O-N 3.08Å; M501-A531 HydrophobicContact CE-CB 4.42Å; M501-A531 HydrophobicContact SD-CB 3.75Å
502R77.3Confident73.6Confident124 Ų12483.2 Ų83.247%0.46841%0.406SS..Hα-helixtrans-65.8-45.9175-167.1-174.4-58.7138.94.5111.4A498 E499 R504 R505 Q506A498-R502 WeakPolarHBondContact O-CB 3.41Å; A498-R502 PolarHBondContact O-N 3.46Å; E499-R502 CarbonylContact O-C 3.59Å; E499-R502 WeakPolarHBondContact O-CA 3.5Å; E499-R502 WeakPolarHBondContact O-CB 3.35Å; E499-R502 PolarHBondContact O-N 3.1Å; E499-R502 IonicContact OE1-CZ 3.54Å; E499-R502 IonicContact OE1-NE 3.47Å; E499-R502 IonicContact OE1-NH1 2.65Å; E499-R502 PolarHBondContact OE1-NH1 3.36Å; E499-R502 IonicContact OE2-CZ 3.89Å; E499-R502 IonicContact OE2-NH1 2.69Å; E499-R502 PolarHBondContact OE2-NH1 3.24Å; E499-R502 IonicContact OE2-NH2 3.24Å; R502-R504 VanDerWaalsContact C-N 3.34Å; R502-R504 PolarHBondContact O-N 2.82Å; R502-R505 WeakPolarHBondContact O-CB 3.32Å; R502-R505 PolarHBondContact O-N 2.92Å; R502-R505 VanDerWaalsContact O-N 3.12Å; R502-Q506 PolarHBondContact O-N 2.72Å
503E78.7Confident74.3Confident79 Ų7991.9 Ų91.937%0.36943%0.434SS..Hα-helixtrans-60.3-43.2175.3-161.9-156.7164.600111.2E499 R505 Q506 R507E499-E503 PolarHBondContact O-N 2.86Å; E503-R505 VanDerWaalsContact C-N 3.29Å; E503-R505 PolarHBondContact O-N 3.01Å; E503-Q506 WeakPolarHBondContact O-CB 3.44Å; E503-Q506 PolarHBondContact O-N 3.12Å; E503-Q506 VanDerWaalsContact O-N 3.16Å; E503-R507 WeakPolarHBondContact O-CG 3.14Å; E503-R507 PolarHBondContact O-N 2.98Å; E503-R507 IonicContact OE1-CZ 2.68Å; E503-R507 IonicContact OE1-NE 2.67Å; E503-R507 PolarHBondContact OE1-NE 2.91Å; E503-R507 IonicContact OE1-NH2 3.64Å; E503-R507 PolarHBondContact OE1-NH2 3.41Å; E503-R507 IonicContact OE2-NH2 2.76Å
504R78.4Confident74.6Confident146 Ų14694 Ų9455%0.55144%0.435SS*.Hα-helixtrans-60.7-36.7174.7-172.2-177.4-63.4170.51.7112.4L500 M501 R502 R508L500-R504 VanDerWaalsContact O-CB 3.32Å; L500-R504 WeakPolarHBondContact O-CB 3.41Å; L500-R504 PolarHBondContact O-N 3.35Å; M501-R504 PolarHBondContact O-N 3.26Å; R502-R504 VanDerWaalsContact C-N 3.34Å; R502-R504 PolarHBondContact O-N 2.82Å; R504-R508 WeakPolarHBondContact O-CG 3.3Å; R504-R508 PolarHBondContact O-N 3.16Å; R504-R508 VanDerWaalsContact O-N 3.12Å
505R72.9Confident74.6Confident35 Ų3597 Ų9713%0.13245%0.452CS..Hα-helixtrans-69.8-39.2173.8-72.4176.7-180109-1.8111.9M501 R502 E503 R508 R509 E527 S528M501-R505 WeakPolarHBondContact O-CG 3.45Å; M501-R505 PolarHBondContact O-N 2.73Å; M501-R505 VanDerWaalsContact O-N 3.08Å; R502-R505 WeakPolarHBondContact O-CB 3.32Å; R502-R505 PolarHBondContact O-N 2.92Å; R502-R505 VanDerWaalsContact O-N 3.12Å; E503-R505 VanDerWaalsContact C-N 3.29Å; E503-R505 PolarHBondContact O-N 3.01Å; R505-R508 PolarHBondContact O-N 2.93Å; R505-R509 WeakPolarHBondContact O-CG 3.47Å; R505-R509 PolarHBondContact O-N 3.2Å; R505-E527 PolarHBondContact NH2-O 2.97Å; R505-S528 PolarHBondContact NE-OG 3.02Å; R505-S528 PolarHBondContact NH2-OG 3.34Å
506Q78.7Confident74Confident106 Ų10696.6 Ų96.650%0.49546%0.464SS..Hα-helixtrans-60.2-52.6173.2-75.2174.6-33.300111.3R502 E503 R508 R509 E510R502-Q506 PolarHBondContact O-N 2.72Å; E503-Q506 WeakPolarHBondContact O-CB 3.44Å; E503-Q506 PolarHBondContact O-N 3.12Å; E503-Q506 VanDerWaalsContact O-N 3.16Å; Q506-R508 VanDerWaalsContact C-N 3.29Å; Q506-R508 PolarHBondContact O-N 3.26Å; Q506-R509 CarbonylContact O-C 3.59Å; Q506-R509 WeakPolarHBondContact O-CA 3.49Å; Q506-R509 PolarHBondContact O-N 2.83Å; Q506-E510 WeakPolarHBondContact O-CG 3.46Å; Q506-E510 PolarHBondContact O-N 2.98Å
507R77.8Confident73.5Confident136 Ų13697.2 Ų97.251%0.51347%0.468SS..Hα-helixtrans-58-37.5177.7-65.3-177-172-158.17.3112.8E503 Q511E503-R507 WeakPolarHBondContact O-CG 3.14Å; E503-R507 PolarHBondContact O-N 2.98Å; E503-R507 IonicContact OE1-CZ 2.68Å; E503-R507 IonicContact OE1-NE 2.67Å; E503-R507 PolarHBondContact OE1-NE 2.91Å; E503-R507 IonicContact OE1-NH2 3.64Å; E503-R507 PolarHBondContact OE1-NH2 3.41Å; E503-R507 IonicContact OE2-NH2 2.76Å; R507-Q511 WeakPolarHBondContact O-CB 3.39Å; R507-Q511 VanDerWaalsContact O-CG 3.28Å; R507-Q511 WeakPolarHBondContact O-CG 3.46Å; R507-Q511 PolarHBondContact O-N 3.09Å
508R74.6Confident72.6Confident83 Ų83102 Ų10231%0.31349%0.488SS..Hα-helixtrans-64.8-43.9172.5-78.8-162-77.2148.7-8.7112.4R504 R505 Q506 E510 Q511 A512 D524R504-R508 WeakPolarHBondContact O-CG 3.3Å; R504-R508 PolarHBondContact O-N 3.16Å; R504-R508 VanDerWaalsContact O-N 3.12Å; R505-R508 PolarHBondContact O-N 2.93Å; Q506-R508 VanDerWaalsContact C-N 3.29Å; Q506-R508 PolarHBondContact O-N 3.26Å; R508-E510 VanDerWaalsContact C-N 3.34Å; R508-Q511 PolarHBondContact O-N 3.41Å; R508-A512 WeakPolarHBondContact O-CB 3.32Å; R508-A512 PolarHBondContact O-N 2.84Å; R508-D524 IonicContact CZ-OD1 3.79Å; R508-D524 IonicContact CZ-OD2 3.87Å; R508-D524 IonicContact NH1-OD1 2.73Å; R508-D524 PolarHBondContact NH1-OD1 3.48Å; R508-D524 IonicContact NH1-OD2 3.89Å; R508-D524 PolarHBondContact NH1-OD2 2.93Å; R508-D524 IonicContact NH2-OD1 2.99Å; R508-D524 PolarHBondContact NH2-OD1 3.07Å; R508-D524 IonicContact NH2-OD2 3.67Å
509R76.3Confident71.7Confident142 Ų142107.3 Ų107.354%0.53651%0.507SS..Hα-helixtrans-66.3-34.1176.9-71.8174.4177.9-178.5-0.9112.3R505 Q506 R513 D525R505-R509 WeakPolarHBondContact O-CG 3.47Å; R505-R509 PolarHBondContact O-N 3.2Å; Q506-R509 CarbonylContact O-C 3.59Å; Q506-R509 WeakPolarHBondContact O-CA 3.49Å; Q506-R509 PolarHBondContact O-N 2.83Å; R509-R513 WeakPolarHBondContact O-CB 3.19Å; R509-R513 VanDerWaalsContact O-CG 3.27Å; R509-R513 WeakPolarHBondContact O-CG 3.34Å; R509-R513 PolarHBondContact O-N 2.98Å; R509-D525 IonicContact NH2-OD1 2.68Å
510E77Confident70.6Confident104 Ų104106.2 Ų106.249%0.48651%0.51SS..Hα-helixtrans-69.9-44.9173.5-71.9166.2171.900112Q506 R508 A512 R513 L514Q506-E510 WeakPolarHBondContact O-CG 3.46Å; Q506-E510 PolarHBondContact O-N 2.98Å; R508-E510 VanDerWaalsContact C-N 3.34Å; E510-A512 PolarHBondContact O-N 2.85Å; E510-R513 WeakPolarHBondContact O-CB 3.35Å; E510-R513 PolarHBondContact O-N 3.48Å; E510-L514 WeakPolarHBondContact O-CB 3.4Å; E510-L514 WeakPolarHBondContact O-CG 3.31Å; E510-L514 PolarHBondContact O-N 2.98Å
511Q76.8Confident69.4Low125 Ų125104.6 Ų104.658%0.58451%0.511SS*.Hα-helixtrans-59.6-45.2173-75.6173.2-12.800111.7R507 R508 R513 L514 S515R507-Q511 WeakPolarHBondContact O-CB 3.39Å; R507-Q511 VanDerWaalsContact O-CG 3.28Å; R507-Q511 WeakPolarHBondContact O-CG 3.46Å; R507-Q511 PolarHBondContact O-N 3.09Å; R508-Q511 PolarHBondContact O-N 3.41Å; Q511-R513 VanDerWaalsContact C-N 3.35Å; Q511-R513 PolarHBondContact O-N 2.73Å; Q511-L514 PolarHBondContact O-N 3.15Å; Q511-S515 WeakPolarHBondContact O-CB 3.45Å; Q511-S515 PolarHBondContact O-N 3.11Å; Q511-S515 PolarHBondContact O-OG 3.32Å
512A72.4Confident68.5Low22 Ų22108.7 Ų108.718%0.18254%0.535CS..Hα-helixtrans-61.1-40.617600000112.8R508 E510 G516 T517 F519R508-A512 WeakPolarHBondContact O-CB 3.32Å; R508-A512 PolarHBondContact O-N 2.84Å; E510-A512 PolarHBondContact O-N 2.85Å; A512-G516 PolarHBondContact O-N 3.45Å; A512-T517 PolarHBondContact O-N 2.79Å; A512-F519 HydrophobicContact CB-CB 4.25Å
513R75.4Confident67.5Low208 Ų208109 Ų10979%0.78554%0.544SS*.Hα-helixtrans-62-44.4173.4-77.8169.9172.6179.2-3.9112.3R509 E510 Q511 G516R509-R513 WeakPolarHBondContact O-CB 3.19Å; R509-R513 VanDerWaalsContact O-CG 3.27Å; R509-R513 WeakPolarHBondContact O-CG 3.34Å; R509-R513 PolarHBondContact O-N 2.98Å; E510-R513 WeakPolarHBondContact O-CB 3.35Å; E510-R513 PolarHBondContact O-N 3.48Å; Q511-R513 VanDerWaalsContact C-N 3.35Å; Q511-R513 PolarHBondContact O-N 2.73Å; R513-G516 PolarHBondContact O-N 3.29Å
514L73.9Confident66.1Low154 Ų154106.1 Ų106.181%0.80653%0.531SS*.Hα-helixtrans-72-36-179.6-70.4167.8000112.8E510 Q511 G516E510-L514 WeakPolarHBondContact O-CB 3.4Å; E510-L514 WeakPolarHBondContact O-CG 3.31Å; E510-L514 PolarHBondContact O-N 2.98Å; Q511-L514 PolarHBondContact O-N 3.15Å; L514-G516 VanDerWaalsContact C-N 3.26Å; L514-G516 PolarHBondContact O-N 3.47Å
515S68.3Low65Low90 Ų90103.3 Ų103.363%0.62953%0.527SS*.THydrogen-bonded Turntrans-83.86.6176.5-61.50000113.8Q511 T517Q511-S515 WeakPolarHBondContact O-CB 3.45Å; Q511-S515 PolarHBondContact O-N 3.11Å; Q511-S515 PolarHBondContact O-OG 3.32Å; S515-T517 WeakPolarHBondContact CB-OG1 3.45Å; S515-T517 PolarHBondContact O-N 2.92Å; S515-T517 PolarHBondContact O-OG1 2.71Å
516G58.4Low64.1Low70 Ų70107.7 Ų107.772%0.72255%0.553SS**THydrogen-bonded Turntrans59.115.6179.100000114.8A512 R513 L514A512-G516 PolarHBondContact O-N 3.45Å; R513-G516 PolarHBondContact O-N 3.29Å; L514-G516 VanDerWaalsContact C-N 3.26Å; L514-G516 PolarHBondContact O-N 3.47Å
517T59.3Low62.8Low83 Ų83107.4 Ų107.451%0.50955%0.551SS.*  trans-92.5119.5-168.7-37.10000109.5A512 S515 F519A512-T517 PolarHBondContact O-N 2.79Å; S515-T517 WeakPolarHBondContact CB-OG1 3.45Å; S515-T517 PolarHBondContact O-N 2.92Å; S515-T517 PolarHBondContact O-OG1 2.71Å; T517-F519 VanDerWaalsContact C-N 3.35Å; T517-F519 PolarHBondContact O-N 3.36Å
518Q54.2Low61.5Low197 Ų197102 Ų10292%0.92153%0.534SS*.  trans-71.891.5172.8-73-173.4-14.400109.6S520Q518-S520 PolarHBondContact O-N 3.01Å
519F48.1Very low60.4Low131 Ų131105 Ų10558%0.57555%0.552SS**  trans-77117.8172-155.1-94.5000108.9A512 T517 G521A512-F519 HydrophobicContact CB-CB 4.25Å; T517-F519 VanDerWaalsContact C-N 3.35Å; T517-F519 PolarHBondContact O-N 3.36Å; F519-G521 PolarHBondContact O-N 3.23Å
520S53.1Low59.1Low67 Ų67104.3 Ų104.347%0.46956%0.555SS.*  trans-60.2121.4175.650.50000109.9Q518 D522Q518-S520 PolarHBondContact O-N 3.01Å; S520-D522 PolarHBondContact O-N 3.06Å
521G53.5Low57.7Low43 Ų43100.9 Ų100.944%0.44354%0.544SS..G310 helixtrans-69.6-17.2-169.700000114.7F519 I523F519-G521 PolarHBondContact O-N 3.23Å; G521-I523 VanDerWaalsContact C-N 3.32Å; G521-I523 PolarHBondContact O-N 3.08Å
522D53.9Low56.3Low138 Ų138100.6 Ų100.674%0.73855%0.546SS*.G310 helixtrans-81.5-6.6-157.1-42-81000114.6S520S520-D522 PolarHBondContact O-N 3.06Å
523I55.3Low55.3Low130 Ų130102.4 Ų102.467%0.66756%0.557SS**G310 helixtrans-98.8-32.6-176.8-64175.9000112.4G521 D525G521-I523 VanDerWaalsContact C-N 3.32Å; G521-I523 PolarHBondContact O-N 3.08Å; I523-D525 VanDerWaalsContact C-N 3.35Å; I523-D525 PolarHBondContact O-N 3.05Å
524D50.7Low54Low18 Ų1897.8 Ų97.810%0.09655%0.547CS..THydrogen-bonded Turntrans-77.1-18.2-178-92.9-46000113.9R508 S528R508-D524 IonicContact CZ-OD1 3.79Å; R508-D524 IonicContact CZ-OD2 3.87Å; R508-D524 IonicContact NH1-OD1 2.73Å; R508-D524 PolarHBondContact NH1-OD1 3.48Å; R508-D524 IonicContact NH1-OD2 3.89Å; R508-D524 PolarHBondContact NH1-OD2 2.93Å; R508-D524 IonicContact NH2-OD1 2.99Å; R508-D524 PolarHBondContact NH2-OD1 3.07Å; R508-D524 IonicContact NH2-OD2 3.67Å; D524-S528 PolarHBondContact O-N 3.19Å; D524-S528 PolarHBondContact O-OG 3.3Å
525D53.7Low52.4Low87 Ų8796.2 Ų96.247%0.46554%0.539SS..THydrogen-bonded Turntrans-81.9-22.5-174-79.7-1.5000113.1R509 I523 S528 Q529R509-D525 IonicContact NH2-OD1 2.68Å; I523-D525 VanDerWaalsContact C-N 3.35Å; I523-D525 PolarHBondContact O-N 3.05Å; D525-S528 WeakPolarHBondContact O-CB 3.47Å; D525-S528 PolarHBondContact O-N 3.49Å; D525-Q529 PolarHBondContact O-N 3.26Å
526L54.5Low50.8Low128 Ų12898.5 Ų98.567%0.6754%0.535SS*.Hα-helixtrans-73-47.9174-129.272.2000111.7S528 Q529 E530L526-S528 PolarHBondContact O-N 3.19Å; L526-S528 VanDerWaalsContact O-N 3.09Å; L526-Q529 PolarHBondContact O-N 2.75Å; L526-E530 PolarHBondContact O-N 2.63Å
527E51.9Low49.8Very low99 Ų99100.3 Ų100.346%0.46354%0.537SS..Hα-helixtrans-59.6-20170.1-163.8-165.1-175.200111.3R505 A531R505-E527 PolarHBondContact NH2-O 2.97Å; E527-A531 WeakPolarHBondContact O-CB 3.44Å; E527-A531 PolarHBondContact O-N 2.94Å
528S51.2Low48.6Very low22 Ų22103.1 Ų103.115%0.15454%0.542CS..Hα-helixtrans-79.2-26.4174.4-58.90000113.5R505 D524 D525 L526 L532R505-S528 PolarHBondContact NE-OG 3.02Å; R505-S528 PolarHBondContact NH2-OG 3.34Å; D524-S528 PolarHBondContact O-N 3.19Å; D524-S528 PolarHBondContact O-OG 3.3Å; D525-S528 WeakPolarHBondContact O-CB 3.47Å; D525-S528 PolarHBondContact O-N 3.49Å; L526-S528 PolarHBondContact O-N 3.19Å; L526-S528 VanDerWaalsContact O-N 3.09Å; S528-L532 WeakPolarHBondContact O-CD1 3.16Å; S528-L532 VanDerWaalsContact O-CG 3.22Å; S528-L532 WeakPolarHBondContact O-CG 3.48Å
529Q50.4Low47.7Very low147 Ų147100.3 Ų100.369%0.68753%0.534SS*.Hα-helixtrans-80-43.7174.5-68.5-174.2-0.900111.5D525 L526 A531 L532 S533D525-Q529 PolarHBondContact O-N 3.26Å; L526-Q529 PolarHBondContact O-N 2.75Å; Q529-A531 PolarHBondContact O-N 2.87Å; Q529-L532 PolarHBondContact O-N 2.95Å; Q529-S533 PolarHBondContact O-N 3.2Å
530E49.1Very low46.8Very low128 Ų12896.3 Ų96.360%0.59853%0.529SS*.Hα-helixtrans-60.7-44.6174.8-66.2-172.2130.600111.6L526 L532 S533L526-E530 PolarHBondContact O-N 2.63Å; E530-L532 PolarHBondContact O-N 3.06Å; E530-L532 VanDerWaalsContact O-N 3.16Å; E530-S533 WeakPolarHBondContact O-CB 3.3Å; E530-S533 PolarHBondContact O-N 3.23Å
531A47.9Very low46Very low31 Ų3199.8 Ų99.826%0.25654%0.541SS..THydrogen-bonded Turntrans-67.9-11178.600000115.1M501 E527 Q529M501-A531 HydrophobicContact CE-CB 4.42Å; M501-A531 HydrophobicContact SD-CB 3.75Å; E527-A531 WeakPolarHBondContact O-CB 3.44Å; E527-A531 PolarHBondContact O-N 2.94Å; Q529-A531 PolarHBondContact O-N 2.87Å
532L47.4Very low45.3Very low120 Ų120102.1 Ų102.163%0.62855%0.548SS*.THydrogen-bonded Turntrans-97.3-10.3173.2-71.4172.9000112.8S528 Q529 E530 I534S528-L532 WeakPolarHBondContact O-CD1 3.16Å; S528-L532 VanDerWaalsContact O-CG 3.22Å; S528-L532 WeakPolarHBondContact O-CG 3.48Å; Q529-L532 PolarHBondContact O-N 2.95Å; E530-L532 PolarHBondContact O-N 3.06Å; E530-L532 VanDerWaalsContact O-N 3.16Å; L532-I534 PolarHBondContact O-N 2.91Å
533S50.6Low44.4Very low60 Ų60103.8 Ų103.842%0.4256%0.557SS.*  trans-80.282.7173.1-164.20000110.5Q529 E530 D535 Y536Q529-S533 PolarHBondContact O-N 3.2Å; E530-S533 WeakPolarHBondContact O-CB 3.3Å; E530-S533 PolarHBondContact O-N 3.23Å; S533-D535 PolarHBondContact O-N 3.42Å; S533-D535 VanDerWaalsContact O-N 3.13Å; S533-Y536 WeakPolarHBondContact O-CD2 3.41Å
534I47.7Very low43.8Very low110 Ų110103.4 Ų103.456%0.56456%0.561SS**THydrogen-bonded Turntrans-69.5-7.6-174.2-71.5172.7000113.2L532 Y536L532-I534 PolarHBondContact O-N 2.91Å; I534-Y536 VanDerWaalsContact C-N 3.28Å; I534-Y536 PolarHBondContact O-N 3.26Å
535D40.7Very low43.3Very low121 Ų121109.9 Ų109.965%0.64759%0.594SS**THydrogen-bonded Turntrans-84.119.1-178-79.9-3.4000115S533 S537S533-D535 PolarHBondContact O-N 3.42Å; S533-D535 VanDerWaalsContact O-N 3.13Å; D535-S537 VanDerWaalsContact C-N 3.28Å; D535-S537 PolarHBondContact O-N 3.49Å
536Y35.9Very low42.4Very low138 Ų138111.4 Ų111.454%0.54160%0.602SS.*  trans-71.870.2-175.9-104.4-104.2000114.7S533 I534 F538S533-Y536 WeakPolarHBondContact O-CD2 3.41Å; I534-Y536 VanDerWaalsContact C-N 3.28Å; I534-Y536 PolarHBondContact O-N 3.26Å; Y536-F538 HydrophobicContact CD1-CB 3.79Å; Y536-F538 HydrophobicContact CD1-CD2 4.42Å; Y536-F538 HydrophobicContact CD1-CG 4.35Å; Y536-F538 HydrophobicContact CE1-CB 4.09Å; Y536-F538 AromaticContact CE1-CD2 3.88Å; Y536-F538 HydrophobicContact CE1-CD2 3.88Å; Y536-F538 HydrophobicContact CE1-CG 4.14Å
537S37.1Very low41.9Very low109 Ų109114.8 Ų114.876%0.76261%0.614SS**  trans-86.881.9147.4-60.30000108.2D535 D539D535-S537 VanDerWaalsContact C-N 3.28Å; D535-S537 PolarHBondContact O-N 3.49Å; S537-D539 PolarHBondContact O-N 2.83Å
538F34Very low41.6Very low141 Ų141113.8 Ų113.862%0.61862%0.618SS**  trans-8066-176.2-170.9-107.8000112.3Y536 G540Y536-F538 HydrophobicContact CD1-CB 3.79Å; Y536-F538 HydrophobicContact CD1-CD2 4.42Å; Y536-F538 HydrophobicContact CD1-CG 4.35Å; Y536-F538 HydrophobicContact CE1-CB 4.09Å; Y536-F538 AromaticContact CE1-CD2 3.88Å; Y536-F538 HydrophobicContact CE1-CD2 3.88Å; Y536-F538 HydrophobicContact CE1-CG 4.14Å; F538-G540 VanDerWaalsContact C-N 3.34Å; F538-G540 PolarHBondContact O-N 3.26Å
539D34.5Very low41.5Very low139 Ų139117.2 Ų117.274%0.74364%0.638SS**  trans-81.180.2164.9-78.8-47.5000110.2S537S537-D539 PolarHBondContact O-N 2.83Å
540G30Very low41.1Very low47 Ų47118.3 Ų118.349%0.48564%0.643SS.*SBendtrans91.5134.7159.300000117.7F538F538-G540 VanDerWaalsContact C-N 3.34Å; F538-G540 PolarHBondContact O-N 3.26Å
541I36.7Very low41.3Very low139 Ų139118.7 Ų118.771%0.71365%0.645SS**  trans45.7120.3141.3-48.9177.8000117.6
542P38.6Very low41.8Very low92 Ų92124.8 Ų124.860%0.59767%0.671SS**  trans-65.3142.7171.329.9-35.1000111.8T544P542-T544 VanDerWaalsContact C-N 3.27Å; P542-T544 PolarHBondContact O-N 2.99Å
543D35.2Very low42.8Very low174 Ų174121.2 Ų121.293%0.9366%0.663SS**SBendtrans-67.875.9179.7-69.7-59.4000112.6
544T41.3Very low43.8Very low121 Ų121125 Ų12574%0.74268%0.677SS**  trans-130.148.4173.267.80000111.5P542P542-T544 VanDerWaalsContact C-N 3.27Å; P542-T544 PolarHBondContact O-N 2.99Å
545I41Very low45Very low155 Ų155121.7 Ų121.780%0.79567%0.671SS**  trans-91.4123162.7-62.5-179.6000107.3
546D35.7Very low46.6Very low118 Ų118120.7 Ų120.763%0.63166%0.662SS**  trans-60.5147.8-176.6-177.332.8000112.5S548D546-S548 VanDerWaalsContact CG-OG 3.27Å; D546-S548 PolarHBondContact O-N 3.43Å; D546-S548 VanDerWaalsContact OD2-CB 3.28Å; D546-S548 WeakPolarHBondContact OD2-CB 3.38Å; D546-S548 PolarHBondContact OD2-OG 3.46Å
547H42.5Very low48.4Very low200 Ų200117 Ų11793%0.92666%0.66SS**THydrogen-bonded Turntrans-7831.2-171.5-78.1-56.7000113.7
548S47Very low50.3Low77 Ų77116.2 Ų116.254%0.53865%0.646SS.*THydrogen-bonded Turntrans-119.2-1.8-159.755.10000116.4D546D546-S548 VanDerWaalsContact CG-OG 3.27Å; D546-S548 PolarHBondContact O-N 3.43Å; D546-S548 VanDerWaalsContact OD2-CB 3.28Å; D546-S548 WeakPolarHBondContact OD2-CB 3.38Å; D546-S548 PolarHBondContact OD2-OG 3.46Å
549V48.3Very low52.3Low95 Ų95114.5 Ų114.558%0.57664%0.643SS**  trans-119.8105.3-178.1-167.90000112.8H551V549-H551 WeakPolarHBondContact CG1-NE2 3.41Å; V549-H551 PolarHBondContact O-N 3.41Å
550E42.9Very low54.3Low169 Ų169115.7 Ų115.779%0.7964%0.637SS**  trans-72.982.3176.9-61.9-172.1146.900112.2I552E550-I552 VanDerWaalsContact C-N 3.29Å; E550-I552 HydrophobicContact CB-CD1 4.45Å; E550-I552 HydrophobicContact CB-CG1 4.24Å; E550-I552 PolarHBondContact O-N 3.03Å
551H52.2Low56.6Low137 Ų137120 Ų12063%0.63465%0.645SS**  trans-78.277.2173.5-77.8-51.1000112.6V549 G553 Q556V549-H551 WeakPolarHBondContact CG1-NE2 3.41Å; V549-H551 PolarHBondContact O-N 3.41Å; H551-G553 PolarHBondContact O-N 2.57Å; H551-Q556 WeakPolarHBondContact O-CB 2.93Å
552I57.7Low58.5Low158 Ų158117.7 Ų117.781%0.8163%0.631SS**  trans-72.864.5175.4-48.5170.4000110.2E550E550-I552 VanDerWaalsContact C-N 3.29Å; E550-I552 HydrophobicContact CB-CD1 4.45Å; E550-I552 HydrophobicContact CB-CG1 4.24Å; E550-I552 PolarHBondContact O-N 3.03Å
553G69.9Low60.3Low45 Ų45115.5 Ų115.546%0.46462%0.62SS.*SBendtrans-169-172.6-174.400000115.8H551 G555 Q556H551-G553 PolarHBondContact O-N 2.57Å; G553-G555 PolarHBondContact O-N 2.83Å; G553-G555 VanDerWaalsContact O-N 3.09Å; G553-Q556 PolarHBondContact O-N 3.18Å
554I70.4Confident62.2Low139 Ų139110.9 Ų110.971%0.71359%0.593SS**Hα-helixtrans-53.6-34.1-171.3-68.9171000113.1Q556 A557 I558I554-Q556 VanDerWaalsContact C-N 3.26Å; I554-Q556 PolarHBondContact O-N 3.2Å; I554-A557 WeakPolarHBondContact O-CB 3.21Å; I554-A557 PolarHBondContact O-N 3.5Å; I554-I558 HydrophobicContact CG2-CD1 3.81Å; I554-I558 HydrophobicContact CG2-CG1 4.22Å; I554-I558 WeakPolarHBondContact O-CG1 3.29Å; I554-I558 PolarHBondContact O-N 2.97Å
555G74.2Confident63.7Low42 Ų42108.5 Ų108.543%0.43358%0.582SS.*Hα-helixtrans-55.6-38.6175.600000113.5G553 A557 I558 L559G553-G555 PolarHBondContact O-N 2.83Å; G553-G555 VanDerWaalsContact O-N 3.09Å; G555-A557 VanDerWaalsContact C-N 3.32Å; G555-A557 PolarHBondContact O-N 3.37Å; G555-I558 PolarHBondContact O-N 3.17Å; G555-L559 WeakPolarHBondContact O-CG 3.39Å; G555-L559 PolarHBondContact O-N 2.96Å
556Q73.4Confident65.2Low100 Ų100106 Ų10647%0.46757%0.565SS.*Hα-helixtrans-76.2-20.2179.2-168.967.6-28.300112.9H551 G553 I554 R560H551-Q556 WeakPolarHBondContact O-CB 2.93Å; G553-Q556 PolarHBondContact O-N 3.18Å; I554-Q556 VanDerWaalsContact C-N 3.26Å; I554-Q556 PolarHBondContact O-N 3.2Å; Q556-R560 WeakPolarHBondContact O-CB 3.01Å; Q556-R560 PolarHBondContact O-N 2.94Å
557A73.6Confident66.7Low59 Ų59109.1 Ų109.149%0.48857%0.568SS.*Hα-helixtrans-75.1-45.7167.700000110.8I554 G555 R560 E561I554-A557 WeakPolarHBondContact O-CB 3.21Å; I554-A557 PolarHBondContact O-N 3.5Å; G555-A557 VanDerWaalsContact C-N 3.32Å; G555-A557 PolarHBondContact O-N 3.37Å; A557-R560 PolarHBondContact O-N 3.26Å; A557-E561 WeakPolarHBondContact O-CB 3.48Å; A557-E561 PolarHBondContact O-N 3.09Å
558I76.5Confident67.8Low94 Ų94107.1 Ų107.148%0.48255%0.552SS.*Hα-helixtrans-60.5-47177-65.1169.8000111I554 G555 R560 E561 E562I554-I558 HydrophobicContact CG2-CD1 3.81Å; I554-I558 HydrophobicContact CG2-CG1 4.22Å; I554-I558 WeakPolarHBondContact O-CG1 3.29Å; I554-I558 PolarHBondContact O-N 2.97Å; G555-I558 PolarHBondContact O-N 3.17Å; I558-R560 VanDerWaalsContact C-N 3.29Å; I558-R560 PolarHBondContact O-N 2.93Å; I558-E561 PolarHBondContact O-N 3.25Å; I558-E562 WeakPolarHBondContact O-CB 3.41Å; I558-E562 PolarHBondContact O-N 3.41Å
559L77.3Confident68.4Low104 Ų104106.9 Ų106.955%0.54555%0.55SS.*Hα-helixtrans-61.5-36.2177-71.7170.9000112.4G555 A563G555-L559 WeakPolarHBondContact O-CG 3.39Å; G555-L559 PolarHBondContact O-N 2.96Å; L559-A563 VanDerWaalsContact O-CB 3.23Å; L559-A563 WeakPolarHBondContact O-CB 3.3Å; L559-A563 PolarHBondContact O-N 3Å
560R76.5Confident68.6Low164 Ų164112.4 Ų112.462%0.61956%0.561SS**Hα-helixtrans-70.9-41.2175.7-166.9-176.6-57.8-178.91.9111.8Q556 A557 I558 A563 E564Q556-R560 WeakPolarHBondContact O-CB 3.01Å; Q556-R560 PolarHBondContact O-N 2.94Å; A557-R560 PolarHBondContact O-N 3.26Å; I558-R560 VanDerWaalsContact C-N 3.29Å; I558-R560 PolarHBondContact O-N 2.93Å; R560-A563 PolarHBondContact O-N 3.21Å; R560-E564 WeakPolarHBondContact O-CB 3.38Å; R560-E564 PolarHBondContact O-N 3.06Å
561E77.4Confident69Low139 Ų139108.3 Ų108.365%0.6555%0.551SS**Hα-helixtrans-65.4-41.5175.3-177.6169.9-156.400111.7A557 I558 E564 S565A557-E561 WeakPolarHBondContact O-CB 3.48Å; A557-E561 PolarHBondContact O-N 3.09Å; I558-E561 PolarHBondContact O-N 3.25Å; E561-E564 PolarHBondContact O-N 2.95Å; E561-S565 VanDerWaalsContact O-CB 3.29Å; E561-S565 WeakPolarHBondContact O-CB 3.43Å; E561-S565 PolarHBondContact O-N 2.81Å
562E76.5Confident69.1Low90 Ų90109 Ų10942%0.42156%0.555SS.*Hα-helixtrans-66.2-42.5175.5-161.5-163.4130.600111.3I558 E564 S565 K566I558-E562 WeakPolarHBondContact O-CB 3.41Å; I558-E562 PolarHBondContact O-N 3.41Å; E562-E564 PolarHBondContact O-N 3.07Å; E562-S565 PolarHBondContact O-N 3.03Å; E562-K566 HydrophobicContact CG-CD 4.45Å; E562-K566 WeakPolarHBondContact O-CB 3.38Å; E562-K566 WeakPolarHBondContact O-CG 3.33Å; E562-K566 PolarHBondContact O-N 3.31Å; E562-K566 WeakPolarHBondContact OE1-CE 3.44Å; E562-K566 IonicContact OE1-NZ 2.7Å; E562-K566 PolarHBondContact OE1-NZ 3.37Å
563A76.6Confident69.1Low45 Ų45106.5 Ų106.537%0.37255%0.547SS..Hα-helixtrans-63.4-3917400000112.3L559 R560 R567L559-A563 VanDerWaalsContact O-CB 3.23Å; L559-A563 WeakPolarHBondContact O-CB 3.3Å; L559-A563 PolarHBondContact O-N 3Å; R560-A563 PolarHBondContact O-N 3.21Å; A563-R567 VanDerWaalsContact O-CG 3.29Å; A563-R567 WeakPolarHBondContact O-CG 3.24Å; A563-R567 PolarHBondContact O-N 3.16Å
564E75.5Confident68.4Low78 Ų78107.8 Ų107.836%0.36454%0.538SS..Hα-helixtrans-67.4-38.3171.3-81.3-168.2-146.500112.4R560 E561 E562 R567 R568R560-E564 WeakPolarHBondContact O-CB 3.38Å; R560-E564 PolarHBondContact O-N 3.06Å; E561-E564 PolarHBondContact O-N 2.95Å; E562-E564 PolarHBondContact O-N 3.07Å; E564-R567 CarbonylContact O-C 3.58Å; E564-R567 WeakPolarHBondContact O-CB 3.22Å; E564-R567 PolarHBondContact O-N 2.96Å; E564-R568 WeakPolarHBondContact O-CB 3.39Å; E564-R568 WeakPolarHBondContact O-CG 3.37Å; E564-R568 PolarHBondContact O-N 2.91Å; E564-R568 IonicContact OE2-CZ 3.65Å; E564-R568 IonicContact OE2-NE 3.87Å; E564-R568 IonicContact OE2-NH2 2.7Å; E564-R568 PolarHBondContact OE2-NH2 3.34Å
565S72.2Confident67.7Low71 Ų71106.1 Ų106.150%0.49753%0.53SS..Hα-helixtrans-65.6-42.7176.5-164.10000111.3E561 E562 R567 R568 S569E561-S565 VanDerWaalsContact O-CB 3.29Å; E561-S565 WeakPolarHBondContact O-CB 3.43Å; E561-S565 PolarHBondContact O-N 2.81Å; E562-S565 PolarHBondContact O-N 3.03Å; S565-R567 VanDerWaalsContact C-N 3.31Å; S565-R567 PolarHBondContact O-N 3.11Å; S565-R568 PolarHBondContact O-N 3.13Å; S565-S569 PolarHBondContact O-N 3.42Å; S565-S569 PolarHBondContact O-OG 2.77Å
566K72.1Confident67Low102 Ų102105.3 Ų105.344%0.44352%0.516SS..Hα-helixtrans-63.2-31.5170.7-78.6171165.9169.60112.8E562 S569 R570E562-K566 HydrophobicContact CG-CD 4.45Å; E562-K566 WeakPolarHBondContact O-CB 3.38Å; E562-K566 WeakPolarHBondContact O-CG 3.33Å; E562-K566 PolarHBondContact O-N 3.31Å; E562-K566 WeakPolarHBondContact OE1-CE 3.44Å; E562-K566 IonicContact OE1-NZ 2.7Å; E562-K566 PolarHBondContact OE1-NZ 3.37Å; K566-S569 PolarHBondContact O-OG 2.92Å; K566-R570 WeakPolarHBondContact O-CB 3.37Å; K566-R570 PolarHBondContact O-N 3.34Å
567R67.6Low66.2Low184 Ų184102.2 Ų102.269%0.69450%0.504SS*.Hα-helixtrans-71.6-45.2169.5-74.3171.6-175.1-175.52.5111.8A563 E564 S565 S569 R570 S571A563-R567 VanDerWaalsContact O-CG 3.29Å; A563-R567 WeakPolarHBondContact O-CG 3.24Å; A563-R567 PolarHBondContact O-N 3.16Å; E564-R567 CarbonylContact O-C 3.58Å; E564-R567 WeakPolarHBondContact O-CB 3.22Å; E564-R567 PolarHBondContact O-N 2.96Å; S565-R567 VanDerWaalsContact C-N 3.31Å; S565-R567 PolarHBondContact O-N 3.11Å; R567-S569 VanDerWaalsContact C-N 3.32Å; R567-S569 PolarHBondContact O-N 3.06Å; R567-R570 PolarHBondContact O-N 3.22Å; R567-S571 WeakPolarHBondContact O-CB 3.19Å; R567-S571 PolarHBondContact O-N 3.05Å; R567-S571 PolarHBondContact O-OG 3.43Å
568R66.2Low65.3Low157 Ų157101.9 Ų101.959%0.59250%0.496SS*.Hα-helixtrans-64.5-33179.6-70.7169-162.4-176.98.1112.3E564 S565 S571 Q572E564-R568 WeakPolarHBondContact O-CB 3.39Å; E564-R568 WeakPolarHBondContact O-CG 3.37Å; E564-R568 PolarHBondContact O-N 2.91Å; E564-R568 IonicContact OE2-CZ 3.65Å; E564-R568 IonicContact OE2-NE 3.87Å; E564-R568 IonicContact OE2-NH2 2.7Å; E564-R568 PolarHBondContact OE2-NH2 3.34Å; S565-R568 PolarHBondContact O-N 3.13Å; R568-S571 WeakPolarHBondContact CA-OG 3.15Å; R568-S571 CarbonylContact O-C 3.59Å; R568-S571 PolarHBondContact O-OG 3.31Å; R568-Q572 WeakPolarHBondContact O-CB 3.22Å; R568-Q572 PolarHBondContact O-N 3.46Å
569S58.9Low64.4Low72 Ų72100.7 Ų100.750%0.50350%0.496SS..Hα-helixtrans-75.4-40.117365.60000112.5S565 K566 R567 S571 Q572S565-S569 PolarHBondContact O-N 3.42Å; S565-S569 PolarHBondContact O-OG 2.77Å; K566-S569 PolarHBondContact O-OG 2.92Å; R567-S569 VanDerWaalsContact C-N 3.32Å; R567-S569 PolarHBondContact O-N 3.06Å; S569-S571 VanDerWaalsContact C-N 3.31Å; S569-S571 PolarHBondContact O-N 3.3Å; S569-Q572 VanDerWaalsContact O-CB 3.27Å; S569-Q572 WeakPolarHBondContact O-CB 3.19Å; S569-Q572 PolarHBondContact O-N 3.37Å
570R53.7Low63.6Low212 Ų21296.2 Ų96.280%0.847%0.474SS*.Hα-helixtrans-63.8-32.2169.9-86.3-178.6157.5169.3-6.1113.3K566 R567K566-R570 WeakPolarHBondContact O-CB 3.37Å; K566-R570 PolarHBondContact O-N 3.34Å; R567-R570 PolarHBondContact O-N 3.22Å
571S49.7Very low62.8Low83 Ų8392.8 Ų92.858%0.5848%0.475SS*.THydrogen-bonded Turntrans-90.62.7175.175.60000113.7R567 R568 S569 T573R567-S571 WeakPolarHBondContact O-CB 3.19Å; R567-S571 PolarHBondContact O-N 3.05Å; R567-S571 PolarHBondContact O-OG 3.43Å; R568-S571 WeakPolarHBondContact CA-OG 3.15Å; R568-S571 CarbonylContact O-C 3.59Å; R568-S571 PolarHBondContact O-OG 3.31Å; S569-S571 VanDerWaalsContact C-N 3.31Å; S569-S571 PolarHBondContact O-N 3.3Å; S571-T573 PolarHBondContact O-N 3.08Å
572Q54.9Low61.6Low152 Ų15295.7 Ų95.771%0.7148%0.48SS*.SBendtrans-67.3107.7179.6-170.8169.762.300107.7R568 S569 Y574R568-Q572 WeakPolarHBondContact O-CB 3.22Å; R568-Q572 PolarHBondContact O-N 3.46Å; S569-Q572 VanDerWaalsContact O-CB 3.27Å; S569-Q572 WeakPolarHBondContact O-CB 3.19Å; S569-Q572 PolarHBondContact O-N 3.37Å; Q572-Y574 PolarHBondContact O-N 3.44Å
573T57.1Low60.6Low105 Ų10595 Ų9564%0.64448%0.482SS*.  trans-55111.5-171.6-45.70000109.3S571 L575S571-T573 PolarHBondContact O-N 3.08Å; T573-L575 PolarHBondContact O-N 3Å
574Y56.6Low59.3Low72 Ų7299.2 Ų99.228%0.28251%0.506SS..  trans-71.997.3-173.5-151.6-63000108.4Q572 D576 K593 T598 F601Q572-Y574 PolarHBondContact O-N 3.44Å; Y574-D576 PolarHBondContact O-N 3.13Å; Y574-K593 VanDerWaalsContact OH-CD 3.22Å; Y574-K593 WeakPolarHBondContact OH-CD 3.39Å; Y574-T598 HydrophobicContact CD2-CG2 4.46Å; Y574-T598 HydrophobicContact CE2-CG2 3.58Å; Y574-T598 WeakPolarHBondContact OH-CG2 3.22Å; Y574-T598 PolarHBondContact OH-OG1 3.26Å; Y574-F601 HydrophobicContact CD1-CD2 4.43Å; Y574-F601 AromaticContact CD1-CE2 3.27Å; Y574-F601 HydrophobicContact CD1-CE2 3.27Å; Y574-F601 AromaticContact CD1-CZ 3.56Å; Y574-F601 HydrophobicContact CD1-CZ 3.56Å; Y574-F601 HydrophobicContact CE1-CD2 4.42Å; Y574-F601 AromaticContact CE1-CE2 3.61Å; Y574-F601 HydrophobicContact CE1-CE2 3.61Å; Y574-F601 HydrophobicContact CE1-CZ 4.29Å; Y574-F601 AromaticContact CG-CE2 3.98Å; Y574-F601 HydrophobicContact CG-CE2 3.98Å; Y574-F601 HydrophobicContact CG-CZ 4.2Å; Y574-F601 WeakPolarHBondContact O-CZ 3.44Å
575L54.4Low58.1Low104 Ų104103.1 Ų103.155%0.54553%0.529SS..  trans-72.9127.6178.3-59178.5000108.7T573 P577 A580T573-L575 PolarHBondContact O-N 3Å; L575-P577 WeakPolarHBondContact O-CD 3.18Å; L575-A580 HydrophobicContact CB-CB 4.09Å; L575-A580 HydrophobicContact CD1-CB 4.2Å
576D59.5Low57.1Low25 Ų25102.4 Ų102.413%0.13453%0.527CS..  trans-55.3127.4164.6173.816.2000107.8Y574 V578 S579 A580 R595 F601Y574-D576 PolarHBondContact O-N 3.13Å; D576-V578 PolarHBondContact O-N 2.91Å; D576-V578 PolarHBondContact OD1-N 2.9Å; D576-S579 WeakPolarHBondContact O-CA 3.35Å; D576-S579 WeakPolarHBondContact O-CB 3.27Å; D576-S579 PolarHBondContact O-N 2.91Å; D576-A580 PolarHBondContact O-N 3.44Å; D576-R595 IonicContact OD1-CZ 3.07Å; D576-R595 IonicContact OD1-NE 2.67Å; D576-R595 PolarHBondContact OD1-NE 2.82Å; D576-R595 IonicContact OD1-NH2 3.51Å; D576-R595 PolarHBondContact OD1-NH2 3.32Å; D576-R595 IonicContact OD2-CZ 3.59Å; D576-R595 IonicContact OD2-NE 3.62Å; D576-R595 IonicContact OD2-NH2 3.1Å; D576-R595 PolarHBondContact OD2-NH2 2.76Å; D576-F601 HydrophobicContact CB-CD1 4.01Å; D576-F601 HydrophobicContact CB-CE1 3.77Å
577P58.2Low56.4Low35 Ų35103.4 Ų103.423%0.22755%0.548CS..Hα-helixtrans-52-28177.2-30.336.4000113.7L575 S581 K593L575-P577 WeakPolarHBondContact O-CD 3.18Å; P577-S581 VanDerWaalsContact O-CB 3.31Å; P577-S581 WeakPolarHBondContact O-CB 3.28Å; P577-S581 PolarHBondContact O-N 2.92Å; P577-S581 PolarHBondContact O-OG 3.07Å; P577-K593 WeakPolarHBondContact CG-O 3.35Å
578V54.5Low55.9Low52 Ų52100 Ų10032%0.31555%0.547SS..Hα-helixtrans-75.8-28.4175-176.30000112.9D576 R582D576-V578 PolarHBondContact O-N 2.91Å; D576-V578 PolarHBondContact OD1-N 2.9Å; V578-R582 WeakPolarHBondContact O-CB 3.4Å; V578-R582 WeakPolarHBondContact O-CD 3.09Å; V578-R582 VanDerWaalsContact O-CG 3.23Å; V578-R582 WeakPolarHBondContact O-CG 3.46Å
579S57.2Low55.5Low68 Ų6899.7 Ų99.748%0.47655%0.552SS.*Hα-helixtrans-74.9-44.9171-600000111.4D576 S581 R582D576-S579 WeakPolarHBondContact O-CA 3.35Å; D576-S579 WeakPolarHBondContact O-CB 3.27Å; D576-S579 PolarHBondContact O-N 2.91Å; S579-S581 PolarHBondContact O-N 3.37Å; S579-R582 PolarHBondContact O-N 3.01Å; S579-R582 VanDerWaalsContact O-N 3.14Å
580A60Low55.4Low11 Ų1198.5 Ų98.59%0.09154%0.543CS..Hα-helixtrans-68.7-33.2-178.700000113.4L575 D576 R582 T583 P590L575-A580 HydrophobicContact CB-CB 4.09Å; L575-A580 HydrophobicContact CD1-CB 4.2Å; D576-A580 PolarHBondContact O-N 3.44Å; A580-R582 VanDerWaalsContact C-N 3.25Å; A580-R582 PolarHBondContact O-N 3.03Å; A580-T583 PolarHBondContact O-OG1 3.22Å; A580-P590 HydrophobicContact CB-CB 3.61Å; A580-P590 HydrophobicContact CB-CG 3.68Å
581S59.4Low55.6Low91 Ų9191.8 Ų91.864%0.63653%0.528SS*.THydrogen-bonded Turntrans-76.4-8.1172.854.70000114.2P577 S579P577-S581 VanDerWaalsContact O-CB 3.31Å; P577-S581 WeakPolarHBondContact O-CB 3.28Å; P577-S581 PolarHBondContact O-N 2.92Å; P577-S581 PolarHBondContact O-OG 3.07Å; S579-S581 PolarHBondContact O-N 3.37Å
582R53.1Low56Low201 Ų20196.8 Ų96.876%0.75854%0.54SS*.THydrogen-bonded Turntrans-98.7-1.1177.1-79.5-179.5171.6-155.6-1.8114.3V578 S579 A580 P584V578-R582 WeakPolarHBondContact O-CB 3.4Å; V578-R582 WeakPolarHBondContact O-CD 3.09Å; V578-R582 VanDerWaalsContact O-CG 3.23Å; V578-R582 WeakPolarHBondContact O-CG 3.46Å; S579-R582 PolarHBondContact O-N 3.01Å; S579-R582 VanDerWaalsContact O-N 3.14Å; A580-R582 VanDerWaalsContact C-N 3.25Å; A580-R582 PolarHBondContact O-N 3.03Å; R582-P584 WeakPolarHBondContact O-CD 3.4Å
583T54.6Low56.3Low74 Ų7494.4 Ų94.445%0.45453%0.527SS..  trans-97.397.1174.6410000111A580 N585 A586A580-T583 PolarHBondContact O-OG1 3.22Å; T583-N585 PolarHBondContact O-N 3.36Å; T583-A586 PolarHBondContact O-N 3.41Å
584P49.8Very low56.5Low135 Ų13594 Ų9488%0.87753%0.527SS*.THydrogen-bonded Turntrans-67.60.7178.430.4-37.8000113.9R582R582-P584 WeakPolarHBondContact O-CD 3.4Å
585N50.2Low56.5Low159 Ų15993.8 Ų93.885%0.8553%0.525SS*.THydrogen-bonded Turntrans-115.310.6-176-127.488.1000112.9T583T583-N585 PolarHBondContact O-N 3.36Å
586A51.8Low56.9Low56 Ų5692.8 Ų92.846%0.46352%0.515SS..  trans-81.2116.3-179.900000111.5T583 V588T583-A586 PolarHBondContact O-N 3.41Å; A586-V588 PolarHBondContact O-N 3.22Å
587S57.9Low56.9Low124 Ų12494.2 Ų94.287%0.86753%0.53SS*.SBendtrans-80.43.6173.152.80000114
588V55.8Low56.9Low112 Ų11294.3 Ų94.368%0.67953%0.53SS*.SBendtrans-129.1118.2-177-179.90000108.4A586A586-V588 PolarHBondContact O-N 3.22Å
589E58.1Low57.1Low150 Ų15097.4 Ų97.470%0.70154%0.541SS*.PPolyproline II helixtrans-71.5128.5175.6-169.7173.8-158.900110F592E589-F592 HydrophobicContact CG-CE2 4.49Å; E589-F592 WeakPolarHBondContact OE1-CE2 3.11Å
590P55.9Low57.1Low47 Ų4799.2 Ų99.231%0.30554%0.542SS..PPolyproline II helixtrans-68.2141.5178.528.3-35000111.1A580 F592A580-P590 HydrophobicContact CB-CB 3.61Å; A580-P590 HydrophobicContact CB-CG 3.68Å; P590-F592 PolarHBondContact O-N 3.02Å
591S57.9Low56.9Low72 Ų72101.1 Ų101.150%0.50355%0.548SS..PPolyproline II helixtrans-59129.4178.769.70000111.3K593S591-K593 VanDerWaalsContact C-N 3.29Å; S591-K593 PolarHBondContact O-N 3Å; S591-K593 WeakPolarHBondContact OG-CE 3.38Å
592F58.8Low56.7Low188 Ų18898 Ų9883%0.82553%0.527SS*.  trans-6483.3176.7-76.5-89.8000112.1E589 P590E589-F592 HydrophobicContact CG-CE2 4.49Å; E589-F592 WeakPolarHBondContact OE1-CE2 3.11Å; P590-F592 PolarHBondContact O-N 3.02Å
593K61Low56.5Low101 Ų10194.6 Ų94.644%0.43952%0.524SS..  trans-125.5136.5173.1-63.3177.9-175173.30108.4Y574 P577 S591 A597Y574-K593 VanDerWaalsContact OH-CD 3.22Å; Y574-K593 WeakPolarHBondContact OH-CD 3.39Å; P577-K593 WeakPolarHBondContact CG-O 3.35Å; S591-K593 VanDerWaalsContact C-N 3.29Å; S591-K593 PolarHBondContact O-N 3Å; S591-K593 WeakPolarHBondContact OG-CE 3.38Å; K593-A597 HydrophobicContact CB-CB 4.19Å
594P61.9Low56Low97 Ų9796.1 Ų96.163%0.6353%0.533SS*.  trans-63.9148.7172.727-32.4000110Y596 A597P594-Y596 PolarHBondContact O-N 2.91Å; P594-Y596 VanDerWaalsContact O-N 3.12Å; P594-A597 HydrophobicContact CG-CB 4.08Å; P594-A597 WeakPolarHBondContact O-CB 3.41Å; P594-A597 PolarHBondContact O-N 3.16Å
595R56.9Low55.8Low67 Ų6795.5 Ų95.525%0.25352%0.522SS..G310 helixtrans-49.3-42.2-179.4179.6-176.8-89.4-177.5-12.7112.4D576 A597 F601D576-R595 IonicContact OD1-CZ 3.07Å; D576-R595 IonicContact OD1-NE 2.67Å; D576-R595 PolarHBondContact OD1-NE 2.82Å; D576-R595 IonicContact OD1-NH2 3.51Å; D576-R595 PolarHBondContact OD1-NH2 3.32Å; D576-R595 IonicContact OD2-CZ 3.59Å; D576-R595 IonicContact OD2-NE 3.62Å; D576-R595 IonicContact OD2-NH2 3.1Å; D576-R595 PolarHBondContact OD2-NH2 2.76Å; R595-A597 PolarHBondContact O-N 3.07Å; R595-F601 HydrophobicContact CG-CB 3.56Å; R595-F601 HydrophobicContact CG-CG 4.2Å
596Y62.9Low55.3Low84 Ų8499.3 Ų99.333%0.32953%0.525SS..G310 helixtrans-80.711.6-179.4-46.4-53.3000114.8A489 P490 P594 T598A489-Y596 HydrophobicContact CB-CD1 3.74Å; A489-Y596 HydrophobicContact CB-CE1 3.71Å; P490-Y596 HydrophobicContact CG-CD2 4.41Å; P594-Y596 PolarHBondContact O-N 2.91Å; P594-Y596 VanDerWaalsContact O-N 3.12Å; Y596-T598 VanDerWaalsContact C-N 3.27Å; Y596-T598 PolarHBondContact O-N 2.94Å
597A60Low54.6Low55 Ų55100 Ų10046%0.45554%0.538SS..G310 helixtrans-68.8-24.5173.900000113.1K593 P594 R595K593-A597 HydrophobicContact CB-CB 4.19Å; P594-A597 HydrophobicContact CG-CB 4.08Å; P594-A597 WeakPolarHBondContact O-CB 3.41Å; P594-A597 PolarHBondContact O-N 3.16Å; R595-A597 PolarHBondContact O-N 3.07Å
598T57.7Low53.5Low36 Ų3699 Ų9922%0.22153%0.526CS..SBendtrans-128.3145.6176.2460000111.8Y574 Y596 Q600 F601Y574-T598 HydrophobicContact CD2-CG2 4.46Å; Y574-T598 HydrophobicContact CE2-CG2 3.58Å; Y574-T598 WeakPolarHBondContact OH-CG2 3.22Å; Y574-T598 PolarHBondContact OH-OG1 3.26Å; Y596-T598 VanDerWaalsContact C-N 3.27Å; Y596-T598 PolarHBondContact O-N 2.94Å; T598-Q600 PolarHBondContact O-N 2.93Å; T598-Q600 VanDerWaalsContact O-N 3.15Å; T598-F601 PolarHBondContact O-N 3.41Å; T598-F601 WeakPolarHBondContact OG1-CD2 3.33Å; T598-F601 WeakPolarHBondContact OG1-CE2 3.4Å
599H57.8Low52.5Low118 Ų118100 Ų10055%0.54653%0.527SS..G310 helixtrans-61.4-23.4-177.460.2-103.5000113.4F601 A602H599-F601 PolarHBondContact O-N 2.89Å; H599-F601 VanDerWaalsContact O-N 3.14Å; H599-A602 PolarHBondContact O-N 3.11Å
600Q57.9Low51.2Low106 Ų10698.1 Ų98.150%0.49553%0.53SS..G310 helixtrans-57.7-25.3178.7-73178-31.500113.8T598T598-Q600 PolarHBondContact O-N 2.93Å; T598-Q600 VanDerWaalsContact O-N 3.15Å
601F55.9Low49.9Very low51 Ų51102.2 Ų102.222%0.22456%0.556CS.*G310 helixtrans-11213.6178.2-46.1-83.4000113Y574 D576 R595 T598 H599Y574-F601 HydrophobicContact CD1-CD2 4.43Å; Y574-F601 AromaticContact CD1-CE2 3.27Å; Y574-F601 HydrophobicContact CD1-CE2 3.27Å; Y574-F601 AromaticContact CD1-CZ 3.56Å; Y574-F601 HydrophobicContact CD1-CZ 3.56Å; Y574-F601 HydrophobicContact CE1-CD2 4.42Å; Y574-F601 AromaticContact CE1-CE2 3.61Å; Y574-F601 HydrophobicContact CE1-CE2 3.61Å; Y574-F601 HydrophobicContact CE1-CZ 4.29Å; Y574-F601 AromaticContact CG-CE2 3.98Å; Y574-F601 HydrophobicContact CG-CE2 3.98Å; Y574-F601 HydrophobicContact CG-CZ 4.2Å; Y574-F601 WeakPolarHBondContact O-CZ 3.44Å; D576-F601 HydrophobicContact CB-CD1 4.01Å; D576-F601 HydrophobicContact CB-CE1 3.77Å; R595-F601 HydrophobicContact CG-CB 3.56Å; R595-F601 HydrophobicContact CG-CG 4.2Å; T598-F601 PolarHBondContact O-N 3.41Å; T598-F601 WeakPolarHBondContact OG1-CD2 3.33Å; T598-F601 WeakPolarHBondContact OG1-CE2 3.4Å; H599-F601 PolarHBondContact O-N 2.89Å; H599-F601 VanDerWaalsContact O-N 3.14Å
602A54.2Low48.6Very low24 Ų24102 Ų10220%0.19857%0.565CS.*  trans-106.79.3-178.800000113.3A489 H599 T604A489-A602 HydrophobicContact CB-CB 4.01Å; H599-A602 PolarHBondContact O-N 3.11Å; A602-T604 PolarHBondContact O-N 3.34Å
603L49.7Very low47.2Very low130 Ų13098.9 Ų98.968%0.68156%0.562SS**  trans-73.2119.9-178.8-67.8174.4000111.4N605L603-N605 VanDerWaalsContact C-N 3.25Å; L603-N605 PolarHBondContact O-N 2.68Å
604T45Very low45.5Very low106 Ų106100.6 Ų100.665%0.6558%0.581SS**  trans-81.26.5-176.448.60000114.6P488 A602 R606P488-T604 HydrophobicContact CB-CG2 4.46Å; A602-T604 PolarHBondContact O-N 3.34Å; T604-R606 PolarHBondContact O-N 3.23Å
605N44.1Very low43.9Very low123 Ų123101 Ų10166%0.65858%0.582SS**  trans-86.2106.3-167.6-125.114.1000112.4L603 G607L603-N605 VanDerWaalsContact C-N 3.25Å; L603-N605 PolarHBondContact O-N 2.68Å; N605-G607 PolarHBondContact O-N 2.72Å
606R40Very low42.4Very low238 Ų238104.2 Ų104.290%0.89861%0.609SS**THydrogen-bonded Turntrans-57.52.4-178.9-95.1-176.8170.5-177.1-2117.2T604T604-R606 PolarHBondContact O-N 3.23Å
607G37.1Very low40.8Very low71 Ų71106.8 Ų106.873%0.73263%0.633SS**THydrogen-bonded Turntrans-120.1-13-163.200000118.1N605N605-G607 PolarHBondContact O-N 2.72Å
608T36Very low39.4Very low102 Ų102112.2 Ų112.263%0.62665%0.651SS**SBendtrans-118.2-4.1-160.548.30000117.1
609I32.9Very low38Very low135 Ų135117.8 Ų117.869%0.69268%0.68SS**  trans-134.268.5-175.7-43.3-179.3000111.9
610S31.3Very low36.7Very low110 Ų110120.3 Ų120.377%0.76970%0.696SS**  trans-108105.7166.2-810000110.2G612S610-G612 PolarHBondContact O-N 2.67Å
611P30Very low35.5Very low132 Ų132119.8 Ų119.886%0.85770%0.701SS**SBendtrans-77.491.7179.630.8-33.8000111.3
612G29.7Very low34.4Very low67 Ų67122.7 Ų122.769%0.69172%0.724SS**  trans118.673.1162.900000116.9S610S610-G612 PolarHBondContact O-N 2.67Å
613T29.5Very low33.2Very low123 Ų123127.2 Ų127.276%0.75574%0.744SS**  trans-137.487.8155.2-51.10000110.2
614T25.7Very low32.4Very low137 Ų137127.7 Ų127.784%0.8474%0.743SS**  trans-96.790.817547.20000111.3
615T28.1Very low31.8Very low107 Ų107128.6 Ų128.666%0.65674%0.739SS**  trans-154.6106167.742.50000107.5
616V25.4Very low31.3Very low133 Ų133129.6 Ų129.681%0.80674%0.74SS**  659983.1179.20000112.7
617T29.1Very low31Very low139 Ų139124.3 Ų124.385%0.85373%0.725SS**  trans-139.3143.4155.9-48.90000107.5
618M29.7Very low30.9Very low169 Ų169126.6 Ų126.683%0.83372%0.716SS**  trans-81.1160.6-169.4-68.5-66.1-154.400114.7
619N28.3Very low30.8Very low153 Ų153125.8 Ų125.882%0.81871%0.706SS**  trans-67.1141.4170.7-50-34.6000112.2
620I30.8Very low30.8Very low171 Ų171124.3 Ų124.388%0.87770%0.699SS**  trans-138.4137.7140.2-57.3-175.6000106.8
621P33.1Very low30.9Very low95 Ų95125.9 Ų125.962%0.61770%0.699SS**  trans-127.7-169-15542.7-26.4000115.8
622T32.8Very low31Very low112 Ų112123.8 Ų123.869%0.68769%0.692SS**  trans70142.515853.80000118.4
623D29.4Very low31.1Very low118 Ų118126.1 Ų126.163%0.63170%0.698SS**  cis-159.1153.6-1.5-114.7-9.4000117.5
624H32.6Very low31.4Very low140 Ų140132 Ų13265%0.64871%0.707SS**  trans40.6155138.2-63.5-22.2000124.3
625H32.2Very low31.5Very low126 Ų126136.7 Ų136.758%0.58371%0.711SS**  cis-162.4143.3-12.3-114.8-44.2000110.2
626H34.5Very low31.5Very low143 Ų143137.4 Ų137.466%0.66271%0.711SS**  60.9150.6104.3-7613.5000118.8
627H32.1Very low31.8Very low128 Ų128137.2 Ų137.259%0.59371%0.71SS**  cis-140.815511.7-94.8-58.3000111.1
628H35.1Very low31.9Very low119 Ų119136.3 Ų136.355%0.55170%0.7SS**  cis86.1126.941.8-152.857.1000111.9G680H628-G680 CarbonylContact O-C 2.96Å; H628-G680 WeakPolarHBondContact O-CA 3.17Å
629Q34.2Very low31.9Very low85 Ų85133.6 Ų133.640%0.39770%0.695SS.*  cis-143.7-145.824.3-66.6179.5-19.900110.9V679Q629-V679 VanDerWaalsContact OE1-CG2 3.26Å
630N33.3Very low32Very low103 Ų103131.8 Ų131.855%0.55169%0.691SS**  cis-165.8170.72.6-149.6-9.2000114.6
631N33.8Very low31.8Very low143 Ų143130.4 Ų130.477%0.76569%0.691SS**  trans48.9126.8156.5-77.4-16.2000121.1
632A31.8Very low31.5Very low88 Ų88132.7 Ų132.773%0.72770%0.697SS**  cis-171.7162.835.200000114.8
633S31.7Very low31.2Very low117 Ų117133.2 Ų133.282%0.81870%0.701SS**  trans56.196.9152.2-610000122.4
634R35.3Very low31Very low246 Ų246136.8 Ų136.893%0.92872%0.719SS**  -165.3144.3126.7-104.2166.4-160.1-148.92.9109.9N636R634-N636 PolarHBondContact O-N 3.26Å
635Y28.1Very low30.6Very low236 Ų236132.8 Ų132.893%0.92572%0.715SS**  trans-73.3114.2-174.2-77.5-86.7000111.9
636N29.1Very low30.3Very low122 Ų122132 Ų13265%0.65272%0.723SS**  trans-125.2104166.817719.1000107.7R634 N638R634-N636 PolarHBondContact O-N 3.26Å; N636-N638 PolarHBondContact O-N 2.86Å; N636-N638 VanDerWaalsContact O-N 3.07Å; N636-N638 PolarHBondContact O-ND2 2.81Å
637T31.6Very low29.9Very low129 Ų129131.1 Ų131.179%0.79173%0.734SS**  trans-82.882.4-176.249.60000110.7
638N29.9Very low29.6Very low120 Ų120132.4 Ų132.464%0.64274%0.743SS**PPolyproline II helixtrans-60.1145.3173.4-60-70.9000111.3N636N636-N638 PolarHBondContact O-N 2.86Å; N636-N638 VanDerWaalsContact O-N 3.07Å; N636-N638 PolarHBondContact O-ND2 2.81Å
639P31.1Very low29.3Very low111 Ų111135.2 Ų135.272%0.72175%0.754SS**PPolyproline II helixtrans-64.4159.3171.828.4-34.7000111.8T641P639-T641 PolarHBondContact O-N 3.14Å
640P29.2Very low29.2Very low115 Ų115136.8 Ų136.875%0.74777%0.772SS**PPolyproline II helixtrans-76.7122.5-160.228.5-35.9000114.5L642P640-L642 PolarHBondContact O-N 3.48Å
641T26.1Very low29Very low142 Ų142133.6 Ų133.687%0.87176%0.763SS**  trans-82.5100.7163.3-54.90000109.7P639P639-T641 PolarHBondContact O-N 3.14Å
642L27.7Very low28.7Very low144 Ų144138 Ų13875%0.75477%0.771SS**  trans-121.4108.4172.5-74.9176.7000112.1P640P640-L642 PolarHBondContact O-N 3.48Å
643T26.3Very low28.8Very low123 Ų123140.7 Ų140.776%0.75578%0.778SS**  trans45.2110.715153.40000118.9G645T643-G645 PolarHBondContact O-N 2.9Å
644L25.2Very low28.8Very low193 Ų193138.2 Ų138.2100%1.0177%0.771SS**  trans-60.492157.8-175.277.4000110.1
645G24.6Very low28.5Very low56 Ų56130.5 Ų130.558%0.57777%0.768SS**  trans-136.7103.3-174.500000113.2T643T643-G645 PolarHBondContact O-N 2.9Å
646S26.2Very low28.6Very low108 Ų108128.4 Ų128.476%0.75577%0.767SS**  trans50.2114.8169.355.80000118I648S646-I648 PolarHBondContact O-N 3.24Å
647S24.9Very low28.5Very low125 Ų125130.9 Ų130.987%0.87478%0.779SS**  trans-59.297.2174.9-53.70000113.7K649S647-K649 PolarHBondContact O-N 2.97Å
648I27.2Very low28.3Very low155 Ų155130.6 Ų130.680%0.79578%0.782SS**  trans-88.8104.1164.7-59.2-178.3000108.5S646S646-I648 PolarHBondContact O-N 3.24Å
649K27Very low28.3Very low179 Ų179130.2 Ų130.278%0.77879%0.788SS**  trans-67.4135.5170.1-57.2173.1-177.41740109.7S647 G651S647-K649 PolarHBondContact O-N 2.97Å; K649-G651 WeakPolarHBondContact O-CA 3.25Å; K649-G651 PolarHBondContact O-N 2.69Å
650P33.6Very low28.2Very low118 Ų118132 Ų13277%0.76679%0.791SS**  trans-73.2100.7134.130.6-26.2000106.7
651G28.2Very low28.4Very low36 Ų36132.8 Ų132.837%0.37179%0.789SS.*  cis76.584.620.300000108.1K649 T653K649-G651 WeakPolarHBondContact O-CA 3.25Å; K649-G651 PolarHBondContact O-N 2.69Å; G651-T653 VanDerWaalsContact C-N 3.31Å
652Y28Very low28.6Very low236 Ų236133.3 Ų133.393%0.92578%0.782SS**  cis55.242.234.6-97.2-71.3000112.4G654Y652-G654 VanDerWaalsContact C-N 3.27Å; Y652-G654 PolarHBondContact O-N 2.95Å
653T33.3Very low28.6Very low144 Ų144132.2 Ų132.288%0.88378%0.776SS**  trans-71.681.7164.851.10000109.4G651G651-T653 VanDerWaalsContact C-N 3.31Å
654G32.7Very low28.8Very low64 Ų64135 Ų13566%0.6678%0.778SS**PPolyproline II helixtrans-76.6155.9-175.500000114.5Y652Y652-G654 VanDerWaalsContact C-N 3.27Å; Y652-G654 PolarHBondContact O-N 2.95Å
655G29.1Very low29Very low85 Ų85131 Ų13188%0.87677%0.766SS**PPolyproline II helixtrans-69.2143.9165.200000111.6
656Q29.6Very low29.2Very low191 Ų191137.4 Ų137.489%0.89378%0.778SS**PPolyproline II helixtrans-68144.6-168.7-59.8162.6-37.500114.4
657L26.7Very low29.2Very low174 Ų174137.4 Ų137.491%0.91177%0.773SS**  trans-149.5112.3137.2-87.2-171.7000110.4
658S28.5Very low29.3Very low124 Ų124139.1 Ų139.187%0.86777%0.772SS**  trans58.6153.5169.5-116.90000118.1
659C29.3Very low29.2Very low112 Ų112135.5 Ų135.576%0.75776%0.76SS**  cis-135.3160.40.152.70000111.3
660N29.1Very low29.3Very low148 Ų148134 Ų13479%0.79176%0.758SS**  trans-82.8166.7172-84.8-28.6000111.8
661N32.4Very low29Very low132 Ų132134.2 Ų134.271%0.70675%0.752SS**  trans75.6131.6147.3-89.2-9.2000120.1
662Q30.6Very low28.8Very low153 Ų153142.3 Ų142.372%0.71577%0.773SS**  trans71.8149134.7-69.2-167.87100118.8
663L27.9Very low28.8Very low120 Ų120134.7 Ų134.763%0.62875%0.754SS**  cis-158.6154.3-23.6-159.273.4000109.1
664K30.6Very low28.4Very low182 Ų182133.6 Ų133.679%0.79175%0.748SS**  trans15112155.5-66.2165.8-172.6174.90118.8
665S30.5Very low28.1Very low108 Ų108134.8 Ų134.876%0.75575%0.746SS**  trans167.5164.7133.842.30000110.2
666K28.2Very low28.1Very low191 Ų191135.3 Ų135.383%0.8374%0.736SS**  cis-173146.1-25.6-94.9175.3-175.7176.50101.7
667T25.7Very low28Very low109 Ų109133.1 Ų133.167%0.66973%0.73SS**  cis-167.2170.62.89.50000106.6
668L27.2Very low28.1Very low161 Ų161128.1 Ų128.184%0.84371%0.709SS**  trans69.6159.6166.1-58.4141.4000116
669S25.9Very low28.1Very low78 Ų78125.4 Ų125.455%0.54569%0.687SS.*  cis-171.9163.2-38.4-158.30000108
670M27.6Very low28.2Very low149 Ų149121.8 Ų121.873%0.73467%0.669SS**  trans67.2135.7167.1-46.8-38.5-179.600114.2
671N27.7Very low28.4Very low121 Ų121121.6 Ų121.665%0.64767%0.668SS**  cis-140.5167.1-10.7-103-22.5000105.6
672Y24.7Very low28.3Very low207 Ų207118.8 Ų118.881%0.81267%0.67SS**  30.2132.381.8-59.1-73000112.5
673S26.6Very low28.4Very low75 Ų75115 Ų11552%0.52467%0.673SS.*  cis-167.3142.910.1-1230000108.9S675S673-S675 PolarHBondContact O-OG 2.9Å
674T25.2Very low28.5Very low121 Ų121116.3 Ų116.374%0.74268%0.678SS**  trans57.5-169.2139.762.70000118.2
675S27.1Very low28.6Very low89 Ų89117 Ų11762%0.62268%0.676SS**  trans60.9123.1137.753.50000120.2S673S673-S675 PolarHBondContact O-OG 2.9Å
676S29.1Very low28.6Very low96 Ų96116.8 Ų116.867%0.67166%0.663SS**  cis-171.6-172.8-11.728.60000107.7
677L27Very low28.7Very low146 Ų146115.1 Ų115.176%0.76466%0.658SS**  20.8135.685.7-19.1167.4000112.9
678S29.3Very low28.8Very low69 Ų69114.1 Ų114.148%0.48366%0.656SS.*  cis-149.5151.746.861.70000109.7
679V28.9Very low28.9Very low66 Ų66111.5 Ų111.540%0.465%0.647SS.*  44.6113.168.6-169.20000110.1Q629Q629-V679 VanDerWaalsContact OE1-CG2 3.26Å
680G31.9Very low29Very low36 Ų36113.6 Ų113.637%0.37165%0.652SS.*  cis-176.3-123.84.500000107.7H628H628-G680 CarbonylContact O-C 2.96Å; H628-G680 WeakPolarHBondContact O-CA 3.17Å
681N32.5Very low28.8Very low145 Ų145116.1 Ų116.178%0.77565%0.653SS**  cis-167.8154.45.8-140.60.7000111.4
682G30.4Very low28.8Very low72 Ų72116.4 Ų116.474%0.74265%0.653SS**  trans81.4148.8167.500000115.2
683G32.9Very low28.8Very low75 Ų75111.5 Ų111.577%0.77365%0.649SS**  cis151.5-178.94.800000110.5
684I30.6Very low28.9Very low146 Ų146112.1 Ų112.175%0.74965%0.653SS**  cis-157.2150.33.9-145.2172.5000108.5
685R30.9Very low29.1Very low196 Ų196113.4 Ų113.474%0.7466%0.656SS**  trans66.1152.7164-69.5-176.8168.6-131.512.4116.9
686Q31.6Very low29.3Very low105 Ų105118.9 Ų118.949%0.49167%0.668SS.*  cis-164161.6-19.2-121.4165.7-15.900110
687Q30.4Very low29.5Very low156 Ų156118.3 Ų118.373%0.72967%0.665SS**  trans64.2153.9145.2-72.7153.6-3.900118.3
688S28.5Very low29.8Very low87 Ų87121.3 Ų121.361%0.60867%0.671SS**  cis-167.2164.8-28.352.90000109.3
689T28.2Very low30Very low107 Ų107121.2 Ų121.266%0.65668%0.681SS**  trans56.8142.314351.70000121.2
690N27.4Very low30.2Very low121 Ų121124.4 Ų124.465%0.64770%0.701SS**  trans70.7115.6142-70.6-22.8000116.7
691R24.7Very low30Very low203 Ų203128.3 Ų128.377%0.76672%0.718SS**  97.314469.7-87.9179.5-171.2-144.60.6110.6
692I26.1Very low30Very low126 Ų126128.2 Ų128.265%0.64672%0.716SS**  trans62.495.7143.2-63168000116.6
693S26.4Very low29.9Very low105 Ų105132.4 Ų132.473%0.73472%0.721SS**  67.1159.4118.6-49.60000123.1
694S28.1Very low29.8Very low87 Ų87132.2 Ų132.261%0.60872%0.72SS**  trans84.7108.8136.145.90000121.9
695N28.7Very low29.8Very low148 Ų148136 Ų13679%0.79173%0.726SS**  76.1116120.2-55.8-9.5000120.5
696K31.4Very low29.9Very low204 Ų204131.1 Ų131.189%0.88772%0.722SS**  -174.3149.7114.9-97.2150.8-1791770110.4
697S33.2Very low29.9Very low85 Ų85133.6 Ų133.659%0.59473%0.734SS**  cis-176.2164.3-19.649.40000111
698K34.3Very low30.1Very low208 Ų208133.1 Ų133.190%0.90474%0.735SS**  trans80.5126.8169.5-48.3166.1-174.1178.40114.9
699G33Very low30.3Very low67 Ų67133.8 Ų133.869%0.69174%0.74SS**  cis162.7166.7-12.200000113.8
700V32.1Very low30.6Very low134 Ų134137.8 Ų137.881%0.81275%0.751SS**  trans61.486.5155.1-173.30000116.1
701T29.4Very low30.9Very low118 Ų118139.1 Ų139.172%0.72475%0.753SS**  79.7141.374.9620000117.8
702L30.9Very low31.5Very low143 Ų143137.5 Ų137.575%0.74976%0.759SS**  trans85.7112158.7-68162000121.5
703N29.1Very low31.8Very low159 Ų159137 Ų13785%0.8576%0.758SS**  40.3129.9126.6-53.64.8000122.7
704G31.7Very low32.5Very low72 Ų72138.6 Ų138.674%0.74276%0.762SS**  trans160.4106156.900000111.6
705Y30.5Very low32.8Very low224 Ų224142 Ų14288%0.87877%0.774SS**  71.5102.979.1-99.2-91.1000116.9
706S32.8Very low33.1Very low94 Ų94138.3 Ų138.366%0.65777%0.771SS**  trans51147.3134.468.70000123.5
707H32Very low33.3Very low158 Ų158134.5 Ų134.573%0.73177%0.765SS**  129.6112.5114.8-156.6-108.1000114.6
708L33.7Very low33.5Very low146 Ų146139.1 Ų139.176%0.76477%0.774SS**  173.3128.8120.2-94166.5000110.8
709S32.7Very low33.4Very low100 Ų100135.3 Ų135.370%0.69976%0.763SS**  trans-112.9161.3166.847.90000109.4
710H35.4Very low33.4Very low192 Ų192138.5 Ų138.589%0.88976%0.763SS**  trans-142.4151.8154.9-112.2-84.6000109.9
711Q33.2Very low33.4Very low149 Ų149139 Ų13970%0.69676%0.762SS**  trans-139155.6-161.7177-179.33.900108.7
712L36.1Very low33.7Very low168 Ų168136.9 Ų136.988%0.8876%0.763SS**  trans-174.1151.9144.4-102167.8000110.7
713D33.6Very low33.8Very low117 Ų117137.2 Ų137.263%0.62677%0.766SS**  trans-106.7-179.2-166.3-42.2-90.8000113.6
714V39.9Very low34.2Very low138 Ų138136.4 Ų136.484%0.83676%0.761SS**  173.6146.3118.6156.40000112.7
715N34.2Very low34.3Very low158 Ų158139.9 Ų139.985%0.84576%0.758SS**  trans-79.9163-165.7-48.9-82.5000117.6
716G36.6Very low34.3Very low71 Ų71135.2 Ų135.273%0.73275%0.747SS**  trans-168.7141.9162.100000113.6
717T35.5Very low34.3Very low123 Ų123135 Ų13576%0.75575%0.745SS**  trans-149.8170.4-167.955.20000115.6
718K36.2Very low34.5Very low183 Ų183137 Ų13780%0.79675%0.752SS**  trans91.1151.6160.2-59.2178.8-179.5177.80118.2
719L32.7Very low34.5Very low127 Ų127134 Ų13467%0.66574%0.744SS**  cis-171.2151-13-104.2172.6000112.6
720L34.2Very low34.6Very low134 Ų134136 Ų13670%0.70275%0.746SS**  trans64.2162146.3-57.5168.9000120.2
721N30.8Very low34.4Very low145 Ų145133.9 Ų133.978%0.77574%0.742SS**  cis-163.6143.5-9.7-120.1-10.4000115.5
722G35.8Very low34.5Very low74 Ų74132.3 Ų132.376%0.76374%0.743SS**  trans64.5170137.400000124.8
723N33.8Very low34.3Very low149 Ų149133 Ų13380%0.79774%0.741SS**  cis-171.5169.7-28.3-146.2-14.6000114.3
724L36.2Very low34.2Very low143 Ų143131 Ų13175%0.74974%0.736SS**  trans70.4173.4165.7-85.573000121.6
725Q33.8Very low33.8Very low144 Ų144130.4 Ų130.467%0.67373%0.728SS**  -168.2173.4-75.3-109-16079.700115.4
726L31.3Very low33.8Very low127 Ų127125.6 Ų125.667%0.66571%0.705SS**  trans70170.9167.5-88.269.1000120.8
727S33.4Very low33.7Very low88 Ų88125.2 Ų125.262%0.61569%0.691SS**  -173.4146.3-58.961.40000116.4
728K35.5Very low33.7Very low200 Ų200126.6 Ų126.687%0.8769%0.694SS**  trans65.1167.5157.6-68.9180-178.9-179.20119.7
729S34.7Very low33.6Very low85 Ų85122.4 Ų122.459%0.59469%0.688SS**  cis-166.6165-4058.70000113.8
730D34Very low33.7Very low141 Ų141121.9 Ų121.975%0.75469%0.689SS**  trans83.8144.2151.4-51.6-46.8000127.1
731N31.7Very low33.6Very low148 Ų148126.4 Ų126.479%0.79170%0.697SS**  trans94.9142.3145.4-83.9-27.3000127.7
732T34.5Very low33.5Very low116 Ų116126.5 Ų126.571%0.71270%0.696SS**  trans61.4125159.141.40000120.3
733Q32.4Very low33.2Very low182 Ų182133.9 Ų133.985%0.8570%0.702SS**  66.4137.477.4-71-1734.300114.6
734S31.3Very low33Very low74 Ų74131.4 Ų131.452%0.51770%0.697SS.*  cis-162.3147.9-349.40000113.2
735N30.4Very low33.1Very low126 Ų126130.8 Ų130.867%0.67470%0.702SS**  trans56.3171167-71.7-4.5000119N365N365-N735 PolarHBondContact ND2-O 3.16Å; N365-N735 VanDerWaalsContact ND2-O 3.16Å
736T34.6Very low32.9Very low58 Ų58130.3 Ų130.336%0.35671%0.709SS.*  154.6160.7126.649.70000114N365 F366 H367N365-T736 WeakPolarHBondContact CA-OG1 3.23Å; N365-T736 HydrophobicContact CB-CG2 4.25Å; F366-T736 PolarHBondContact N-OG1 3.19Å; F366-T736 VanDerWaalsContact N-OG1 3.15Å; F366-T736 WeakPolarHBondContact O-CB 2.93Å; H367-T736 HydrophobicContact CB-CG2 4.16Å; H367-T736 WeakPolarHBondContact CD2-CG2 3.08Å
737S35.1Very low33.1Very low62 Ų62129.5 Ų129.543%0.43471%0.714SS.*  trans-159.4148.5-159.758.50000115.3P368P368-S737 WeakPolarHBondContact CB-OG 3.39Å
738D34.7Very low33.1Very low152 Ų152131.2 Ų131.281%0.81372%0.716SS**  trans-154-173.7151-147.5-20.9000112.5
739S34.9Very low33.1Very low96 Ų96127.9 Ų127.967%0.67170%0.703SS**  trans-131.2-160.9-136.7-44.30000115.6
740V34.4Very low33.1Very low116 Ų116133.7 Ų133.770%0.70371%0.712SS**  trans81.4127.8167.3-175.60000114.9
741R32.6Very low32.8Very low229 Ų229134.3 Ų134.386%0.86472%0.715SS**  cis-149.2167.44.4-128.5160.3-148148.55.2111.2
742I28.6Very low32.8Very low147 Ų147134.8 Ų134.875%0.75472%0.717SS**  trans-116.1151.1-179.5-64.8168.9000110.7
743Y30.5Very low32.7Very low228 Ų228133.1 Ų133.189%0.89471%0.71SS**  trans-144136.9147.1-103-74.5000111.8
744S27.7Very low32.6Very low97 Ų97130.5 Ų130.568%0.67870%0.699SS**  trans-164129169.8-72.10000109
745P39.6Very low32.6Very low131 Ų131132.5 Ų132.585%0.85170%0.7SS**  trans-90.2145.4174.934.3-32000111.9
746T28.5Very low32.7Very low134 Ų134130.7 Ų130.782%0.82269%0.694SS**  trans-141.4127.5175.953.20000111.6
747S35.9Very low32.6Very low110 Ų110132.4 Ų132.477%0.76971%0.714SS**  trans-168.4150.3161.4520000109.2
748D33.7Very low32.6Very low123 Ų123134.5 Ų134.566%0.65873%0.728SS**  cis-156150.9-24.4-112.7-44.1000111.5
749H35.1Very low32.5Very low131 Ų131133 Ų13361%0.60673%0.725SS**  trans51.5144.6146.7-65.815.7000120.8
750R34.3Very low32.4Very low206 Ų206135.7 Ų135.778%0.77773%0.731SS**  cis-160.7172.7-8-104.9171.5-158-159.89.7108.1
751N29.2Very low32.4Very low154 Ų154136.8 Ų136.882%0.82473%0.728SS**  trans-126.9171.3-177.4-94.1-64.4000113
752L31.4Very low32.3Very low159 Ų159131.8 Ų131.883%0.83272%0.715SS**  trans91.9109.1158.2-59.9122.5000121.7
753S31Very low32.7Very low81 Ų81129.7 Ų129.757%0.56671%0.709SS**  trans40.9112.2136.2-66.50000124.6A381A381-S753 VanDerWaalsContact CB-C 3.48Å; A381-S753 WeakPolarHBondContact CB-O 3.31Å
754M30.6Very low33Very low126 Ų126125.5 Ų125.562%0.62170%0.695SS**  trans46.9-160.3153-44.187.2179.700120.3A381A381-M754 HydrophobicContact CB-CB 3.62Å; A381-M754 HydrophobicContact CB-CG 4.43Å; A381-M754 HydrophobicContact CB-SD 4.07Å
755H32.4Very low33.6Very low117 Ų117128 Ų12854%0.54270%0.696SS.*  cis-129.7-141.940.2-154.4-18.3000116.4F380 A381 L382F380-H755 PolarHBondContact O-CD2 2.87Å; A381-H755 HydrophobicContact CB-CB 4.24Å; L382-H755 PolarHBondContact N-ND1 2.68Å; L382-H755 VanDerWaalsContact N-ND1 3.18Å; L382-H755 CarbonylContact O-C 3.53Å; L382-H755 WeakPolarHBondContact O-CA 3.17Å; L382-H755 PolarHBondContact O-ND1 2.68Å
756T32Very low33.4Very low88 Ų88126.5 Ų126.554%0.5469%0.688SS.*  trans-113.5151.4-166.6450000116.4L382L382-T756 VanDerWaalsContact O-CG2 3.22Å; L382-T756 WeakPolarHBondContact O-CG2 3.15Å; L382-T756 PolarHBondContact O-N 3.49Å
757A32.8Very low33.8Very low93 Ų93124.8 Ų124.877%0.76968%0.682SS**  trans67.7149.5149.700000119.7
758S33.8Very low33.6Very low106 Ų106125.3 Ų125.374%0.74168%0.681SS**  cis-169.1171.2-17.9-90.50000110.5
759T33Very low33.6Very low121 Ų121125.1 Ų125.174%0.74268%0.684SS**  trans87.798.4149.3-45.40000121.2
760L33.3Very low33.4Very low153 Ų153124.3 Ų124.380%0.80169%0.688SS**  trans58.8164.7138.4-47.5179.3000120
761H35.4Very low33.3Very low139 Ų139119 Ų11964%0.64468%0.683SS**  cis-153.6146.73.1-155.3-121.3000111.9
762E29.3Very low33.5Very low123 Ų123118.4 Ų118.458%0.57568%0.678SS**  trans52.1166.4156.2-86.1-170.9120.100120.7K764E762-K764 WeakPolarHBondContact OE1-CE 3.13Å; E762-K764 IonicContact OE1-NZ 2.71Å; E762-K764 PolarHBondContact OE1-NZ 2.76Å
763V37.6Very low33.4Very low104 Ų104118 Ų11863%0.6368%0.676SS**  cis-137.5132.915.9173.90000111.5
764K37.3Very low33.4Very low139 Ų139121 Ų12160%0.60469%0.685SS**  trans22.1147.9137.7-42.1170.8-169.8109.70120.2E762E762-K764 WeakPolarHBondContact OE1-CE 3.13Å; E762-K764 IonicContact OE1-NZ 2.71Å; E762-K764 PolarHBondContact OE1-NZ 2.76Å
765H40Very low33.4Very low151 Ų151118.1 Ų118.170%0.69969%0.688SS**  -164.812854.5-89.5-79.9000111.9
766S34.7Very low33.4Very low99 Ų99120.5 Ų120.569%0.69270%0.699SS**  61.3144.210871.60000117.7
767S36.3Very low33.2Very low98 Ų98120.7 Ų120.769%0.68570%0.704SS**  cis-152.3142.335.1-63.50000112.2
768T32.6Very low33.2Very low121 Ų121120.5 Ų120.574%0.74270%0.697SS**  65.4129.493.3-32.60000113.2
769T33.7Very low33Very low119 Ų119123.3 Ų123.373%0.7370%0.699SS**  cis-138.814942.542.20000111.7
770T30.4Very low32.8Very low113 Ų113127.5 Ų127.569%0.69370%0.702SS**  61.813959.7700000113.6
771S31.8Very low32.5Very low96 Ų96126 Ų12667%0.67170%0.695SS**  cis-172-172.210.425.50000111.3
772I34Very low32.2Very low141 Ų141125.7 Ų125.772%0.72369%0.693SS**  trans79109.2163.8-49.7-176.5000113.4
773L29.9Very low32.1Very low150 Ų150126.1 Ų126.179%0.78570%0.696SS**  cis100.2154.540.3-76.1165.3000112.6
774N31.7Very low31.9Very low143 Ų143128 Ų12877%0.76570%0.697SS**  trans70.2134.8-177.2-49.9-17.4000112.8
775G30.6Very low31.5Very low66 Ų66127.2 Ų127.268%0.6870%0.7SS**  cis106135.421.400000108.2
776H31.8Very low31Very low167 Ų167126.4 Ų126.477%0.77370%0.7SS**  cis-130.3170.618.6-89.5-96.5000111.4
777S28.3Very low30.8Very low92 Ų92129 Ų12964%0.64370%0.703SS**  39.8139.594.1-24.40000114
778S31.8Very low30.6Very low89 Ų89128.7 Ų128.762%0.62269%0.693SS**  cis-147.5138.533.7-97.40000112
779Q30.7Very low30.9Very low166 Ų166126 Ų12678%0.77668%0.68SS**  74.8137.894.2-60.8165.2-23.900112.9
780Y26.9Very low31.1Very low208 Ų208122.8 Ų122.882%0.81666%0.658SS**  67.2127.351.9-128.6-98.3000112.1
781L27.2Very low31.3Very low122 Ų122123.3 Ų123.364%0.63966%0.656SS**  trans51.9108.6169.6-68.6166.9000118.8
782Q29.7Very low31.4Very low132 Ų132122.2 Ų122.262%0.61766%0.66SS**  -163.2128.7105.3-137.751.715.300106
783Q28Very low31.5Very low133 Ų133124.2 Ų124.262%0.62166%0.663SS**  59.3141.258.4-71.2-174-21.400113.7
784H31.8Very low31.6Very low144 Ų144123.8 Ų123.867%0.66766%0.662SS**  trans73.7141.6-179.6-53-73.7000116.7
785N29.3Very low31.8Very low122 Ų122126.8 Ų126.865%0.65267%0.668SS**  cis-169.7156.7-24.2-114.94.1000109.4
786L30.6Very low32Very low134 Ų134130.3 Ų130.370%0.70267%0.672SS**  trans64128.6148.9-64.8167.3000117.3
787M29.8Very low32.2Very low152 Ų152126.7 Ų126.775%0.74967%0.67SS**  60.7132.586.5-97.388.8161.600113
788D32.3Very low32.6Very low92 Ų92129.1 Ų129.149%0.49268%0.677SS.*  cis-142.1141.47.2-96.5-59.4000109.1T414T414-D788 HydrophobicContact CG2-CB 3.96Å
789S37.5Very low32.8Very low66 Ų66134.8 Ų134.846%0.46268%0.684SS.*  72.5137.980.7-46.40000111.2D413 T414D413-S789 VanDerWaalsContact CB-O 3.31Å; D413-S789 WeakPolarHBondContact CB-O 3.41Å; D413-S789 VanDerWaalsContact OD1-C 3.27Å; T414-S789 VanDerWaalsContact CA-O 3.31Å; T414-S789 WeakPolarHBondContact CA-O 3.29Å; T414-S789 VanDerWaalsContact CG2-O 3.3Å; T414-S789 WeakPolarHBondContact CG2-O 3.38Å; T414-S789 PolarHBondContact N-O 3.2Å
790I39.4Very low33.1Very low51 Ų51136.3 Ų136.326%0.26268%0.683SS.*  -169.4155.666.2-95.7105.4000114.5D413 T414 T415D413-I790 PolarHBondContact OD1-N 2.97Å; T414-I790 HydrophobicContact CG2-CD1 4.31Å; T415-I790 HydrophobicContact CG2-CD1 3.33Å; T415-I790 HydrophobicContact CG2-CG1 3.67Å; T415-I790 VanDerWaalsContact OG1-CD1 3.22Å; T415-I790 WeakPolarHBondContact OG1-CD1 3.38Å
791N33.6Very low33.6Very low123 Ų123133.6 Ų133.666%0.65868%0.682SS**  trans1.9147.1155.9-46.3-32.5000120.1
792G33.8Very low34.1Very low73 Ų73135.7 Ų135.775%0.75369%0.692SS**  cis101144.938.700000109.8
793K36.8Very low34.1Very low183 Ų183132.2 Ų132.280%0.79669%0.692SS**  cis-150.8164.323.9-66.2163.2-174.61610112.1
794D32.2Very low34.5Very low141 Ų141132 Ų13275%0.75471%0.705SS**  trans-1.7135144.6-30.4-53.4000118.9
795F35.9Very low34.5Very low206 Ų206130.6 Ų130.690%0.90471%0.711SS**  -156.2162.4118.2-129.6-91000112.6
796D34.7Very low35.1Very low141 Ų141130.4 Ų130.475%0.75472%0.716SS**  trans-79.9155.5-164.8-79.6-76.5000117.5
797A35.2Very low35.6Very low90 Ų90129.6 Ų129.674%0.74472%0.722SS**  trans13.2139.9148.700000121.9
798D37.6Very low35.5Very low144 Ų144131 Ų13177%0.7773%0.727SS**  -143.7179.4107.3-151.9-2.1000112.4
799R35.9Very low35.8Very low207 Ų207132.4 Ų132.478%0.78174%0.741SS**  trans-142.3125.4-148.2161.1-158.3179.8-159.63.5111
800R37.2Very low35.5Very low198 Ų198135.2 Ų135.275%0.74776%0.755SS**  trans-175.9133.2152.4-95.4134.9-169.2143.9-3.7108.2
801L36.6Very low35.2Very low151 Ų151139.4 Ų139.479%0.79178%0.777SS**  51.611582.9-69.1156.5000109.9
802I37.3Very low35.2Very low166 Ų166142 Ų14285%0.85179%0.785SS**  cis-144.1154.142.7-68144.4000108
803G31.2Very low35.2Very low60 Ų60146.1 Ų146.162%0.61979%0.789SS**  cis123.3876.200000112.2
804S36Very low35.1Very low129 Ų129142.5 Ų142.590%0.90279%0.787SS**  trans-167131.2162.1-83.30000113.1
805S32.7Very low35.3Very low114 Ų114140.7 Ų140.780%0.79779%0.785SS**  trans-85.3-173166.5-43.70000109.3
806P41.2Very low35.5Very low117 Ų117136 Ų13676%0.7678%0.777SS**  cis-140.1-159.40.443.2-23.5000114.8
807S40Very low35.6Very low118 Ų118135.1 Ų135.183%0.82578%0.78SS**  trans100.7136.1162.7780000117.7
808H28.6Very low35.7Very low181 Ų181137 Ų13784%0.83879%0.787SS**  trans-80.8155.2-176.1-84.8-79.3000112.1
809P38.2Very low35.8Very low122 Ų122134.4 Ų134.479%0.79279%0.786SS**  -132.4162102.937.4-30.2000115.7
810T31.8Very low36.2Very low124 Ų124131.5 Ų131.576%0.76178%0.784SS**  trans-59.9148.1173.5-40.80000113.5
811I31.8Very low36.1Very low140 Ų140127.9 Ų127.972%0.71879%0.789SS**  167123.4124.6-88.3165.8000114.6
812Q34.9Very low36.4Very low177 Ų177128.4 Ų128.483%0.82779%0.788SS**  trans67.8165.3151.2-71.5174.638.200123
813L33.3Very low37Very low159 Ų159130 Ų13083%0.83279%0.788SS**  trans-88.1148.9-161.9-70.556.7000112.7
814S34.7Very low37.6Very low108 Ų108136.6 Ų136.676%0.75580%0.8SS**  170.9157.3111.948.60000113.4
815S37.2Very low38.1Very low102 Ų102136.1 Ų136.171%0.71379%0.794SS**  trans31.2137.8151.845.60000121.7
816S40.3Very low39.1Very low107 Ų107135.9 Ų135.975%0.74879%0.792SS**  cis-1671592.7-86.20000110.2
817P35.5Very low40.1Very low124 Ų124138 Ų13881%0.80580%0.796SS**  trans-88.1146.6176.134.7-34.2000113.7
818S38Very low41.3Very low128 Ų128135.2 Ų135.290%0.89578%0.776SS**  trans-165.7153.3169.7-82.90000109.3
819A40.2Very low43.5Very low91 Ų91134 Ų13475%0.75277%0.77SS**  cis-142.5151.71.700000112.1
820I42.6Very low45.6Very low145 Ų145134 Ų13474%0.74476%0.763SS**  trans-116.4135.7150.5-70.1178.8000106.3H822I820-H822 PolarHBondContact O-N 2.9Å
821S35.1Very low48.1Very low122 Ų122129 Ų12985%0.85373%0.731SS**  trans-7583.1-167-167.30000113
822H43.5Very low50.8Low162 Ų162125.2 Ų125.275%0.7572%0.716SS**  trans-84.4118.8162.2-67.2-76.5000109.2I820 K824I820-H822 PolarHBondContact O-N 2.9Å; H822-K824 PolarHBondContact O-N 3.04Å; H822-K824 VanDerWaalsContact O-N 3.15Å
823K49.5Very low53.3Low199 Ų199118.9 Ų118.987%0.86569%0.685SS**  trans-53.6123167.3-70.6-177.3177.6-179.40108.1P825K823-P825 WeakPolarHBondContact O-CD 3.4Å; K823-P825 VanDerWaalsContact O-N 3.1Å
824K44.4Very low55.9Low199 Ų199117.1 Ų117.187%0.86567%0.672SS**  trans-50.1116-176.3-172.1177.2-175.4178.10109.2H822 S826H822-K824 PolarHBondContact O-N 3.04Å; H822-K824 VanDerWaalsContact O-N 3.15Å; K824-S826 PolarHBondContact O-N 3.44Å
825P46.3Very low58.3Low119 Ų119117.5 Ų117.577%0.77366%0.66SS**  trans-65.6114.7-174.524.4-32.3000109.1K823 L827K823-P825 WeakPolarHBondContact O-CD 3.4Å; K823-P825 VanDerWaalsContact O-N 3.1Å; P825-L827 PolarHBondContact O-N 2.96Å
826S54.6Low60.6Low109 Ų109112.7 Ų112.776%0.76263%0.626SS**PPolyproline II helixtrans-60.2133.9164.947.90000108.4K824K824-S826 PolarHBondContact O-N 3.44Å
827L60.5Low62.8Low161 Ų161111.5 Ų111.584%0.84361%0.608SS**PPolyproline II helixtrans-51.9134.1174.9-73.8166.2000109.7P825 Q829P825-L827 PolarHBondContact O-N 2.96Å; L827-Q829 PolarHBondContact O-N 2.83Å
828P66.1Low65.2Low61 Ų61112.7 Ų112.740%0.39660%0.602SS.*PPolyproline II helixtrans-53.5131.4175.8-25.634.1000110.2L830 T854P828-L830 PolarHBondContact O-N 3.29Å; P828-T854 WeakPolarHBondContact CB-O 3.3Å
829Q73.8Confident67.3Low156 Ų156110 Ų11073%0.72957%0.573SS**PPolyproline II helixtrans-62.3126.8170.6-67.3-175.9-0.100108.1L827 I831 H855L827-Q829 PolarHBondContact O-N 2.83Å; Q829-I831 PolarHBondContact O-N 3.11Å; Q829-H855 PolarHBondContact O-ND1 3.38Å
830L84.3Confident69.2Low120 Ų120116.3 Ų116.363%0.62858%0.578SS**PPolyproline II helixtrans-73.4124.5177.7-64.6177.8000109.6P828 H855P828-L830 PolarHBondContact O-N 3.29Å; L830-H855 CarbonylContact C-O 3.41Å; L830-H855 VanDerWaalsContact CA-O 3.27Å; L830-H855 WeakPolarHBondContact CA-O 3.28Å
831I84.1Confident70.7Confident20 Ų20110.6 Ų110.610%0.10356%0.555CS.*  trans-131.2119.2-176.1-57.1172.4000107.5Q829 K835 L836 I847 H855Q829-I831 PolarHBondContact O-N 3.11Å; I831-K835 HydrophobicContact CG2-CB 3.85Å; I831-L836 HydrophobicContact CB-CD1 4.47Å; I831-L836 HydrophobicContact CB-CD2 3.9Å; I831-L836 HydrophobicContact CB-CG 4.07Å; I831-L836 HydrophobicContact CD1-CD2 4.18Å; I831-L836 HydrophobicContact CG2-CD2 3.69Å; I831-L836 HydrophobicContact CG2-CG 3.81Å; I831-L836 WeakPolarHBondContact O-CD1 3.12Å; I831-I847 HydrophobicContact CD1-CD1 3.41Å; I831-I847 VanDerWaalsContact CD1-CD1 3.41Å; I831-I847 HydrophobicContact CD1-CG1 3.72Å; I831-H855 HydrophobicContact CB-CB 4.37Å; I831-H855 HydrophobicContact CD1-CB 4.4Å; I831-H855 HydrophobicContact CG1-CB 4.46Å; I831-H855 PolarHBondContact N-O 3.18Å
832P87.4Confident72.9Confident60 Ų60111.3 Ų111.339%0.3955%0.547SS..  trans-57.3148.5-177.6-29.335.8000114.3E834 K835 L836 E860P832-E834 VanDerWaalsContact C-N 3.27Å; P832-E834 PolarHBondContact O-N 3.19Å; P832-K835 PolarHBondContact O-N 2.89Å; P832-L836 PolarHBondContact O-N 3.3Å; P832-L836 VanDerWaalsContact O-N 3.12Å; P832-E860 WeakPolarHBondContact CA-OE1 3.47Å
833Y87.9Confident74.7Confident45 Ų45104.5 Ų104.518%0.17652%0.515CS..Hα-helixtrans-51.2-43.7-177169.8-125.7000113K835 L836 K837 L856 E860 V864 A887 L889Y833-K835 VanDerWaalsContact C-N 3.29Å; Y833-K835 PolarHBondContact O-N 3.46Å; Y833-L836 PolarHBondContact O-N 2.93Å; Y833-K837 HydrophobicContact CE1-CD 4.38Å; Y833-K837 HydrophobicContact CE2-CB 4.43Å; Y833-K837 HydrophobicContact CE2-CD 4.43Å; Y833-K837 VanDerWaalsContact O-CB 3.27Å; Y833-K837 WeakPolarHBondContact O-CB 3.21Å; Y833-K837 PolarHBondContact O-N 2.93Å; Y833-L856 HydrophobicContact CD2-CD2 4.49Å; Y833-E860 PolarHBondContact N-OE1 2.96Å; Y833-V864 HydrophobicContact CD1-CG2 3.81Å; Y833-V864 HydrophobicContact CD2-CG1 4.37Å; Y833-V864 HydrophobicContact CD2-CG2 3.67Å; Y833-V864 HydrophobicContact CE1-CG2 4.05Å; Y833-V864 HydrophobicContact CE2-CG1 4.08Å; Y833-V864 HydrophobicContact CE2-CG2 3.94Å; Y833-V864 HydrophobicContact CG-CG2 3.6Å; Y833-A887 WeakPolarHBondContact CE2-O 3.47Å; Y833-A887 PolarHBondContact OH-O 3.24Å; Y833-L889 HydrophobicContact CD2-CD1 4.15Å; Y833-L889 HydrophobicContact CD2-CD2 4.32Å; Y833-L889 HydrophobicContact CD2-CG 4.48Å; Y833-L889 HydrophobicContact CE2-CD1 4.23Å; Y833-L889 HydrophobicContact CE2-CD2 4.33Å; Y833-L889 HydrophobicContact CE2-CG 4.25Å
834E86.8Confident76.1Confident122 Ų12297.8 Ų97.857%0.5749%0.492SS*.Hα-helixtrans-57.4-40.7179-74.360-135.300112P832 E838P832-E834 VanDerWaalsContact C-N 3.27Å; P832-E834 PolarHBondContact O-N 3.19Å; E834-E838 WeakPolarHBondContact O-CB 3.09Å; E834-E838 PolarHBondContact O-N 3.03Å
835K85.7Confident77.7Confident116 Ų11698.9 Ų98.950%0.50450%0.497SS..Hα-helixtrans-73.4-40.2177.9-69.6-173.4177.2-177.80111.9I831 P832 Y833 K837 E838 Y839I831-K835 HydrophobicContact CG2-CB 3.85Å; P832-K835 PolarHBondContact O-N 2.89Å; Y833-K835 VanDerWaalsContact C-N 3.29Å; Y833-K835 PolarHBondContact O-N 3.46Å; K835-K837 VanDerWaalsContact C-N 3.26Å; K835-K837 PolarHBondContact O-N 2.96Å; K835-E838 PolarHBondContact O-N 3.34Å; K835-Y839 WeakPolarHBondContact O-CD2 3.28Å; K835-Y839 WeakPolarHBondContact O-CE2 3.32Å; K835-Y839 PolarHBondContact O-N 3.1Å
836L86.3Confident79.1Confident0 Ų096.9 Ų96.90%050%0.497CS..Hα-helixtrans-62.4-37.8175.5-67.6178.6000111.7I831 P832 Y833 Y839 V852 H855 L856 L889I831-L836 HydrophobicContact CB-CD1 4.47Å; I831-L836 HydrophobicContact CB-CD2 3.9Å; I831-L836 HydrophobicContact CB-CG 4.07Å; I831-L836 HydrophobicContact CD1-CD2 4.18Å; I831-L836 HydrophobicContact CG2-CD2 3.69Å; I831-L836 HydrophobicContact CG2-CG 3.81Å; I831-L836 WeakPolarHBondContact O-CD1 3.12Å; P832-L836 PolarHBondContact O-N 3.3Å; P832-L836 VanDerWaalsContact O-N 3.12Å; Y833-L836 PolarHBondContact O-N 2.93Å; L836-Y839 HydrophobicContact CD2-CD2 4.41Å; L836-Y839 HydrophobicContact CD2-CE2 4.4Å; L836-V852 HydrophobicContact CB-CG1 4.38Å; L836-V852 HydrophobicContact CD1-CG1 4.09Å; L836-V852 HydrophobicContact CD2-CG1 4.16Å; L836-V852 HydrophobicContact CG-CG1 4.46Å; L836-H855 HydrophobicContact CD1-CB 4.08Å; L836-H855 HydrophobicContact CD2-CB 4.43Å; L836-L856 HydrophobicContact CD1-CD2 3.74Å; L836-L856 HydrophobicContact CD1-CG 3.98Å; L836-L889 HydrophobicContact CB-CD2 3.69Å
837K85.7Confident80.3Confident83 Ų8392.6 Ų92.636%0.36147%0.466SS..Hα-helixtrans-69.3-34174.9-172.1-175.9-174.8-174.80113Y833 K835 Y839 R840 Q888Y833-K837 HydrophobicContact CE1-CD 4.38Å; Y833-K837 HydrophobicContact CE2-CB 4.43Å; Y833-K837 HydrophobicContact CE2-CD 4.43Å; Y833-K837 VanDerWaalsContact O-CB 3.27Å; Y833-K837 WeakPolarHBondContact O-CB 3.21Å; Y833-K837 PolarHBondContact O-N 2.93Å; K835-K837 VanDerWaalsContact C-N 3.26Å; K835-K837 PolarHBondContact O-N 2.96Å; K837-Y839 VanDerWaalsContact C-N 3.35Å; K837-Y839 PolarHBondContact O-N 2.86Å; K837-R840 PolarHBondContact O-N 3.02Å; K837-Q888 HydrophobicContact CG-CB 4.46Å
838E86.4Confident81.3Confident148 Ų14890.1 Ų90.169%0.69245%0.453SS*.Hα-helixtrans-64.4-35.5177.5-173.9170.6-151.800112.7E834 K835 R840E834-E838 WeakPolarHBondContact O-CB 3.09Å; E834-E838 PolarHBondContact O-N 3.03Å; K835-E838 PolarHBondContact O-N 3.34Å; E838-R840 PolarHBondContact O-N 3.02Å
839Y81.8Confident82Confident72 Ų7295.8 Ų95.828%0.28247%0.467SS..THydrogen-bonded Turntrans-63.9-21.4-179.9-65-51.6000114.9K835 L836 K837 G841 I842 Y843 P844 I847K835-Y839 WeakPolarHBondContact O-CD2 3.28Å; K835-Y839 WeakPolarHBondContact O-CE2 3.32Å; K835-Y839 PolarHBondContact O-N 3.1Å; L836-Y839 HydrophobicContact CD2-CD2 4.41Å; L836-Y839 HydrophobicContact CD2-CE2 4.4Å; K837-Y839 VanDerWaalsContact C-N 3.35Å; K837-Y839 PolarHBondContact O-N 2.86Å; Y839-G841 PolarHBondContact O-N 3.08Å; Y839-G841 VanDerWaalsContact O-N 3.08Å; Y839-I842 PolarHBondContact O-N 2.89Å; Y839-Y843 AromaticContact CD2-CD1 3.69Å; Y839-Y843 HydrophobicContact CD2-CD1 3.69Å; Y839-Y843 HydrophobicContact CD2-CE1 4.23Å; Y839-Y843 HydrophobicContact CG-CD1 4.09Å; Y839-P844 HydrophobicContact CD1-CG 4.25Å; Y839-P844 VanDerWaalsContact CE1-CD 3.45Å; Y839-P844 HydrophobicContact CE1-CG 3.59Å; Y839-P844 HydrophobicContact CE2-CG 4.33Å; Y839-I847 HydrophobicContact CE2-CD1 4.21Å
840R79.4Confident82.3Confident223 Ų22393.9 Ų93.984%0.84247%0.466SS*.THydrogen-bonded Turntrans45.842.7177.1-61.8179.3-175.5-160.83.2114.3K837 E838K837-R840 PolarHBondContact O-N 3.02Å; E838-R840 PolarHBondContact O-N 3.02Å
841G74.9Confident82.4Confident26 Ų2689.2 Ų89.227%0.26845%0.445SS..THydrogen-bonded Turntrans92.2-13.6-178.400000115.7Y839 Y843Y839-G841 PolarHBondContact O-N 3.08Å; Y839-G841 VanDerWaalsContact O-N 3.08Å; G841-Y843 WeakPolarHBondContact O-CD2 3.27Å; G841-Y843 PolarHBondContact O-N 3.5Å
842I80.8Confident82.5Confident136 Ų13688.3 Ų88.370%0.69744%0.44SS*.  trans-97.767.5179.6-47.6-177.7000109.8Y839Y839-I842 PolarHBondContact O-N 2.89Å
843Y83Confident82.5Confident20 Ų2085.6 Ų85.68%0.07842%0.423CS..PPolyproline II helixtrans-75.8140-177.7-54.7-81.9000112.8Y839 G841 I847 R849 V852Y839-Y843 AromaticContact CD2-CD1 3.69Å; Y839-Y843 HydrophobicContact CD2-CD1 3.69Å; Y839-Y843 HydrophobicContact CD2-CE1 4.23Å; Y839-Y843 HydrophobicContact CG-CD1 4.09Å; G841-Y843 WeakPolarHBondContact O-CD2 3.27Å; G841-Y843 PolarHBondContact O-N 3.5Å; Y843-I847 HydrophobicContact CD1-CG2 3.97Å; Y843-I847 HydrophobicContact CG-CG2 3.99Å; Y843-R849 HydrophobicContact CD2-CG 4.15Å; Y843-V852 HydrophobicContact CD2-CG2 4.34Å; Y843-V852 HydrophobicContact CE1-CG1 3.81Å; Y843-V852 HydrophobicContact CE1-CG2 4.05Å; Y843-V852 HydrophobicContact CE2-CG2 3.79Å
844P78.9Confident82.5Confident58 Ų5885.3 Ų85.338%0.37743%0.425SS..PPolyproline II helixtrans-53.1158.9170.2-31.434.8000116Y839 G846 I847Y839-P844 HydrophobicContact CD1-CG 4.25Å; Y839-P844 VanDerWaalsContact CE1-CD 3.45Å; Y839-P844 HydrophobicContact CE1-CG 3.59Å; Y839-P844 HydrophobicContact CE2-CG 4.33Å; P844-G846 PolarHBondContact O-N 3.22Å; P844-I847 HydrophobicContact CB-CD1 4.22Å; P844-I847 HydrophobicContact CG-CD1 4.28Å; P844-I847 PolarHBondContact O-N 2.68Å
845K76.1Confident82.5Confident222 Ų22279.9 Ų79.997%0.96540%0.4SS*.THydrogen-bonded Turntrans-58.6122.6174.8-66.4179.6-178.3178.40110.2
846G75.7Confident82.6Confident76 Ų7674.4 Ų74.478%0.78438%0.376SS*.THydrogen-bonded Turntrans108-1.4-177.700000115.1P844P844-G846 PolarHBondContact O-N 3.22Å
847I81.4Confident82.8Confident19 Ų1975.4 Ų75.410%0.09738%0.383CS..  trans-108.6119.7171.7-62.2161000108.8I831 Y839 Y843 P844 R849I831-I847 HydrophobicContact CD1-CD1 3.41Å; I831-I847 VanDerWaalsContact CD1-CD1 3.41Å; I831-I847 HydrophobicContact CD1-CG1 3.72Å; Y839-I847 HydrophobicContact CE2-CD1 4.21Å; Y843-I847 HydrophobicContact CD1-CG2 3.97Å; Y843-I847 HydrophobicContact CG-CG2 3.99Å; P844-I847 HydrophobicContact CB-CD1 4.22Å; P844-I847 HydrophobicContact CG-CD1 4.28Å; P844-I847 PolarHBondContact O-N 2.68Å; I847-R849 PolarHBondContact O-N 3.49Å
848D80.4Confident82.9Confident109 Ų10976 Ų7658%0.58339%0.39SS*.  trans-76.4114.1179.5-87.8-23.7000111T850 A851 V852D848-T850 PolarHBondContact O-N 2.67Å; D848-A851 HydrophobicContact CB-CB 3.99Å; D848-A851 CarbonylContact O-C 3.58Å; D848-A851 PolarHBondContact O-N 3.4Å; D848-V852 PolarHBondContact O-N 3.08Å; D848-V852 VanDerWaalsContact O-N 3.11Å
849R81.7Confident83.1Confident181 Ų18175 Ų7568%0.68339%0.386SS*.THydrogen-bonded Turntrans-55.5-26.7-179.9-57.8-171.3177.1179.6-2.8113.6Y843 I847Y843-R849 HydrophobicContact CD2-CG 4.15Å; I847-R849 PolarHBondContact O-N 3.49Å
850T80.3Confident83.5Confident116 Ų11673.3 Ų73.371%0.71238%0.38SS*.THydrogen-bonded Turntrans-86.3-14.9178.249.80000113.6D848 K884D848-T850 PolarHBondContact O-N 2.67Å; T850-K884 PolarHBondContact O-NZ 3.21Å
851A85.1Confident84.1Confident22 Ų2262.8 Ų62.818%0.18234%0.341CS..  trans-135.227-168.500000113.4D848 E853 T854D848-A851 HydrophobicContact CB-CB 3.99Å; D848-A851 CarbonylContact O-C 3.58Å; D848-A851 PolarHBondContact O-N 3.4Å; A851-E853 VanDerWaalsContact CA-OE2 3.28Å; A851-E853 WeakPolarHBondContact CA-OE2 3.39Å; A851-E853 PolarHBondContact O-N 3.16Å; A851-T854 HydrophobicContact CB-CG2 4.16Å; A851-T854 WeakPolarHBondContact O-CB 3.39Å; A851-T854 WeakPolarHBondContact O-CG2 3.46Å; A851-T854 PolarHBondContact O-N 2.9Å; A851-T854 PolarHBondContact O-OG1 3.14Å
852V87.3Confident84.9Confident1 Ų167.3 Ų67.31%0.00636%0.355CS..G310 helixtrans-48.2-33.6-179.2-178.10000113.2L836 Y843 D848 T854 H855 L889L836-V852 HydrophobicContact CB-CG1 4.38Å; L836-V852 HydrophobicContact CD1-CG1 4.09Å; L836-V852 HydrophobicContact CD2-CG1 4.16Å; L836-V852 HydrophobicContact CG-CG1 4.46Å; Y843-V852 HydrophobicContact CD2-CG2 4.34Å; Y843-V852 HydrophobicContact CE1-CG1 3.81Å; Y843-V852 HydrophobicContact CE1-CG2 4.05Å; Y843-V852 HydrophobicContact CE2-CG2 3.79Å; D848-V852 PolarHBondContact O-N 3.08Å; D848-V852 VanDerWaalsContact O-N 3.11Å; V852-T854 PolarHBondContact O-N 2.72Å; V852-T854 VanDerWaalsContact O-N 3.15Å; V852-H855 PolarHBondContact O-N 1.74Å; V852-H855 VanDerWaalsContact O-N 3.14Å; V852-L889 HydrophobicContact CG1-CB 4.35Å; V852-L889 HydrophobicContact CG1-CD2 4.18Å
853E87.1Confident85.3Confident3 Ų368.2 Ų68.21%0.01436%0.356CS..G310 helixtrans-65.8-11.4177.776.5-85.5-147.100115A851 H855 F861 F865 R869 F872 K884A851-E853 VanDerWaalsContact CA-OE2 3.28Å; A851-E853 WeakPolarHBondContact CA-OE2 3.39Å; A851-E853 PolarHBondContact O-N 3.16Å; E853-H855 VanDerWaalsContact C-N 3.33Å; E853-F861 HydrophobicContact CB-CD2 4.31Å; E853-F861 HydrophobicContact CB-CE2 3.81Å; E853-F861 HydrophobicContact CG-CE2 3.91Å; E853-F861 WeakPolarHBondContact O-CD2 3.47Å; E853-F865 HydrophobicContact CB-CE2 3.87Å; E853-F865 HydrophobicContact CB-CZ 4.15Å; E853-R869 PolarHBondContact O-NH2 3.12Å; E853-F872 HydrophobicContact CG-CE1 3.89Å; E853-F872 HydrophobicContact CG-CZ 4.31Å; E853-F872 WeakPolarHBondContact OE1-CE1 3.43Å; E853-K884 VanDerWaalsContact CD-CE 3.44Å; E853-K884 WeakPolarHBondContact OE1-CE 3.2Å; E853-K884 IonicContact OE1-NZ 3.97Å; E853-K884 PolarHBondContact OE1-NZ 3.09Å; E853-K884 VanDerWaalsContact OE2-CE 3.28Å; E853-K884 WeakPolarHBondContact OE2-CE 3.43Å; E853-K884 IonicContact OE2-NZ 3.6Å; E853-K884 PolarHBondContact OE2-NZ 3.12Å
854T88.5Confident85.7Confident38 Ų3869 Ų6923%0.23336%0.363CS..G310 helixtrans-78.2-18.7173.862.40000112.9P828 A851 V852 R869 Y873P828-T854 WeakPolarHBondContact CB-O 3.3Å; A851-T854 HydrophobicContact CB-CG2 4.16Å; A851-T854 WeakPolarHBondContact O-CB 3.39Å; A851-T854 WeakPolarHBondContact O-CG2 3.46Å; A851-T854 PolarHBondContact O-N 2.9Å; A851-T854 PolarHBondContact O-OG1 3.14Å; V852-T854 PolarHBondContact O-N 2.72Å; V852-T854 VanDerWaalsContact O-N 3.15Å; T854-R869 PolarHBondContact O-NH2 3.42Å; T854-Y873 WeakPolarHBondContact CG2-OH 2.86Å
855H86.7Confident86.3Confident9 Ų966.6 Ų66.64%0.04235%0.347CS..SBendtrans-88.5-12.6179.6-65.8-86.9000113.9Q829 L830 I831 L836 V852 E853Q829-H855 PolarHBondContact O-ND1 3.38Å; L830-H855 CarbonylContact C-O 3.41Å; L830-H855 VanDerWaalsContact CA-O 3.27Å; L830-H855 WeakPolarHBondContact CA-O 3.28Å; I831-H855 HydrophobicContact CB-CB 4.37Å; I831-H855 HydrophobicContact CD1-CB 4.4Å; I831-H855 HydrophobicContact CG1-CB 4.46Å; I831-H855 PolarHBondContact N-O 3.18Å; L836-H855 HydrophobicContact CD1-CB 4.08Å; L836-H855 HydrophobicContact CD2-CB 4.43Å; V852-H855 PolarHBondContact O-N 1.74Å; V852-H855 VanDerWaalsContact O-N 3.14Å; E853-H855 VanDerWaalsContact C-N 3.33Å
856L88Confident87Confident0 Ų060.2 Ų60.20%034%0.335CS..SBendtrans-71.6149.9173-67.5170.6000111.1Y833 L836 E860 F861 F865 R869 L889Y833-L856 HydrophobicContact CD2-CD2 4.49Å; L836-L856 HydrophobicContact CD1-CD2 3.74Å; L836-L856 HydrophobicContact CD1-CG 3.98Å; L856-E860 HydrophobicContact CB-CB 4.25Å; L856-E860 HydrophobicContact CD2-CB 4.13Å; L856-F861 HydrophobicContact CB-CB 4.28Å; L856-F861 HydrophobicContact CD1-CD2 4.46Å; L856-F865 HydrophobicContact CD1-CE2 3.95Å; L856-R869 PolarHBondContact O-NH2 2.84Å; L856-L889 HydrophobicContact CD1-CD1 3.95Å
857S89.3Confident87.7Confident21 Ų2159.3 Ų59.315%0.14731%0.312CS..  trans-61.5160.1162.4102.50000110.6E859 E860 F861S857-E859 VanDerWaalsContact C-N 3.28Å; S857-E859 VanDerWaalsContact CB-OE2 3.31Å; S857-E859 WeakPolarHBondContact CB-OE2 3.06Å; S857-E859 PolarHBondContact O-N 2.87Å; S857-E859 PolarHBondContact OG-N 2.87Å; S857-E859 PolarHBondContact OG-OE2 3.36Å; S857-E860 PolarHBondContact N-OE2 2.77Å; S857-E860 PolarHBondContact O-N 3.4Å; S857-E860 PolarHBondContact OG-N 2.86Å; S857-F861 WeakPolarHBondContact O-CB 3.42Å; S857-F861 PolarHBondContact O-N 3.17Å
858D88.3Confident88.2Confident95 Ų9560.6 Ų60.651%0.50832%0.322SS..Hα-helixtrans-68.5-28.7176.7-78.9-51.4000112Q862 R869D858-Q862 WeakPolarHBondContact O-CB 3.36Å; D858-Q862 PolarHBondContact O-N 2.9Å; D858-Q862 VanDerWaalsContact O-N 3.09Å; D858-R869 VanDerWaalsContact CG-NH1 3.3Å; D858-R869 WeakPolarHBondContact OD1-CD 3.2Å; D858-R869 IonicContact OD1-CZ 2.62Å; D858-R869 VanDerWaalsContact OD1-CZ 3.32Å; D858-R869 IonicContact OD1-NE 3.92Å; D858-R869 IonicContact OD1-NH1 3.78Å; D858-R869 PolarHBondContact OD1-NH1 3.09Å; D858-R869 IonicContact OD2-NH1 2.73Å; D858-R869 PolarHBondContact OD2-NH1 3.07Å
859E89.8Confident88.8Confident129 Ų12958 Ų5860%0.60331%0.305SS*.Hα-helixtrans-67.1-49170.4-54.283.117700111.9S857 F861 Q862 Q863S857-E859 VanDerWaalsContact C-N 3.28Å; S857-E859 VanDerWaalsContact CB-OE2 3.31Å; S857-E859 WeakPolarHBondContact CB-OE2 3.06Å; S857-E859 PolarHBondContact O-N 2.87Å; S857-E859 PolarHBondContact OG-N 2.87Å; S857-E859 PolarHBondContact OG-OE2 3.36Å; E859-F861 VanDerWaalsContact C-N 3.34Å; E859-Q862 PolarHBondContact O-N 3.36Å; E859-Q863 VanDerWaalsContact O-CG 3.32Å; E859-Q863 WeakPolarHBondContact O-CG 3.5Å; E859-Q863 PolarHBondContact O-N 3.06Å
860E90.6Very high89.2Confident36 Ų3653.8 Ų53.817%0.16830%0.299CS..Hα-helixtrans-62.4-42.9177.2-67.6-177.5113.200111.3P832 Y833 L856 S857 Q862 Q863 V864P832-E860 WeakPolarHBondContact CA-OE1 3.47Å; Y833-E860 PolarHBondContact N-OE1 2.96Å; L856-E860 HydrophobicContact CB-CB 4.25Å; L856-E860 HydrophobicContact CD2-CB 4.13Å; S857-E860 PolarHBondContact N-OE2 2.77Å; S857-E860 PolarHBondContact O-N 3.4Å; S857-E860 PolarHBondContact OG-N 2.86Å; E860-Q862 VanDerWaalsContact C-N 3.29Å; E860-Q862 PolarHBondContact O-N 2.85Å; E860-Q863 PolarHBondContact O-N 3.03Å; E860-V864 WeakPolarHBondContact O-CB 3.4Å; E860-V864 VanDerWaalsContact O-CG2 3.28Å; E860-V864 WeakPolarHBondContact O-CG2 3.46Å; E860-V864 PolarHBondContact O-N 3.48Å
861F92.8Very high89.7Confident1 Ų149.8 Ų49.80%0.00428%0.278CS..Hα-helixtrans-55.6-46.5175.2-172.5-73.4000110.9E853 L856 S857 E859 V864 F865 L867 R869 F872E853-F861 HydrophobicContact CB-CD2 4.31Å; E853-F861 HydrophobicContact CB-CE2 3.81Å; E853-F861 HydrophobicContact CG-CE2 3.91Å; E853-F861 WeakPolarHBondContact O-CD2 3.47Å; L856-F861 HydrophobicContact CB-CB 4.28Å; L856-F861 HydrophobicContact CD1-CD2 4.46Å; S857-F861 WeakPolarHBondContact O-CB 3.42Å; S857-F861 PolarHBondContact O-N 3.17Å; E859-F861 VanDerWaalsContact C-N 3.34Å; F861-V864 PolarHBondContact O-N 3.48Å; F861-F865 AromaticContact CD1-CD2 3.91Å; F861-F865 HydrophobicContact CD1-CD2 3.91Å; F861-F865 AromaticContact CD2-CD2 3.91Å; F861-F865 HydrophobicContact CD2-CD2 3.91Å; F861-F865 AromaticContact CD2-CE2 3.99Å; F861-F865 HydrophobicContact CD2-CE2 3.99Å; F861-F865 HydrophobicContact CE1-CB 4.32Å; F861-F865 AromaticContact CE1-CD2 3.74Å; F861-F865 HydrophobicContact CE1-CD2 3.74Å; F861-F865 HydrophobicContact CE1-CG 4.41Å; F861-F865 AromaticContact CE2-CD2 3.8Å; F861-F865 HydrophobicContact CE2-CD2 3.8Å; F861-F865 AromaticContact CE2-CE2 3.84Å; F861-F865 HydrophobicContact CE2-CE2 3.84Å; F861-F865 AromaticContact CG-CD2 3.96Å; F861-F865 HydrophobicContact CG-CD2 3.96Å; F861-F865 HydrophobicContact CG-CE2 4.45Å; F861-F865 AromaticContact CZ-CD2 3.69Å; F861-F865 HydrophobicContact CZ-CD2 3.69Å; F861-F865 HydrophobicContact CZ-CE2 4.12Å; F861-F865 WeakPolarHBondContact O-CB 3.29Å; F861-F865 WeakPolarHBondContact O-CD2 3.42Å; F861-F865 PolarHBondContact O-N 3.34Å; F861-L867 WeakPolarHBondContact CD1-O 3.28Å; F861-R869 HydrophobicContact CD1-CB 4.17Å; F861-R869 VanDerWaalsContact CE1-CA 3.4Å; F861-R869 HydrophobicContact CE1-CB 4.04Å; F861-R869 HydrophobicContact CE2-CB 4.41Å; F861-R869 HydrophobicContact CE2-CG 4.2Å; F861-R869 HydrophobicContact CG-CB 4.48Å; F861-R869 HydrophobicContact CZ-CB 4.16Å; F861-R869 HydrophobicContact CZ-CG 4.27Å; F861-F872 HydrophobicContact CE1-CB 3.84Å; F861-F872 HydrophobicContact CE1-CG 4.29Å; F861-F872 HydrophobicContact CZ-CB 3.54Å; F861-F872 AromaticContact CZ-CD1 3.91Å; F861-F872 HydrophobicContact CZ-CD1 3.91Å; F861-F872 HydrophobicContact CZ-CD2 4.06Å; F861-F872 AromaticContact CZ-CG 3.6Å; F861-F872 HydrophobicContact CZ-CG 3.6Å
862Q91.2Very high90.1Very high121 Ų12148.7 Ų48.757%0.56527%0.269SS*.Hα-helixtrans-69.2-34.5179.2-174.5167.9-31.300112.4D858 E859 E860 A866D858-Q862 WeakPolarHBondContact O-CB 3.36Å; D858-Q862 PolarHBondContact O-N 2.9Å; D858-Q862 VanDerWaalsContact O-N 3.09Å; E859-Q862 PolarHBondContact O-N 3.36Å; E860-Q862 VanDerWaalsContact C-N 3.29Å; E860-Q862 PolarHBondContact O-N 2.85Å; Q862-A866 WeakPolarHBondContact O-CA 3.18Å; Q862-A866 PolarHBondContact O-N 3.5Å
863Q89.8Confident90.3Very high155 Ų15553.4 Ų53.472%0.72429%0.287SS*.Hα-helixtrans-66.8-46.4173.3-71.3172.253.300112.2E859 E860E859-Q863 VanDerWaalsContact O-CG 3.32Å; E859-Q863 WeakPolarHBondContact O-CG 3.5Å; E859-Q863 PolarHBondContact O-N 3.06Å; E860-Q863 PolarHBondContact O-N 3.03Å
864V90.4Very high90.6Very high36 Ų3663.2 Ų63.222%0.21832%0.324CS..Hα-helixtrans-73-40-175.4171.40000112.4Y833 E860 F861 A887 L889Y833-V864 HydrophobicContact CD1-CG2 3.81Å; Y833-V864 HydrophobicContact CD2-CG1 4.37Å; Y833-V864 HydrophobicContact CD2-CG2 3.67Å; Y833-V864 HydrophobicContact CE1-CG2 4.05Å; Y833-V864 HydrophobicContact CE2-CG1 4.08Å; Y833-V864 HydrophobicContact CE2-CG2 3.94Å; Y833-V864 HydrophobicContact CG-CG2 3.6Å; E860-V864 WeakPolarHBondContact O-CB 3.4Å; E860-V864 VanDerWaalsContact O-CG2 3.28Å; E860-V864 WeakPolarHBondContact O-CG2 3.46Å; E860-V864 PolarHBondContact O-N 3.48Å; F861-V864 PolarHBondContact O-N 3.48Å; V864-A887 HydrophobicContact CG1-CB 3.46Å; V864-A887 VanDerWaalsContact CG1-CB 3.46Å; V864-L889 HydrophobicContact CG1-CD1 4.3Å
865F92.5Very high90.8Very high9 Ų963.8 Ų63.84%0.03933%0.326CS..Hα-helixtrans-102.7-7.7-175.9-63.3-60.9000115E853 L856 F861 L867 F872 L883 A887 L889E853-F865 HydrophobicContact CB-CE2 3.87Å; E853-F865 HydrophobicContact CB-CZ 4.15Å; L856-F865 HydrophobicContact CD1-CE2 3.95Å; F861-F865 AromaticContact CD1-CD2 3.91Å; F861-F865 HydrophobicContact CD1-CD2 3.91Å; F861-F865 AromaticContact CD2-CD2 3.91Å; F861-F865 HydrophobicContact CD2-CD2 3.91Å; F861-F865 AromaticContact CD2-CE2 3.99Å; F861-F865 HydrophobicContact CD2-CE2 3.99Å; F861-F865 HydrophobicContact CE1-CB 4.32Å; F861-F865 AromaticContact CE1-CD2 3.74Å; F861-F865 HydrophobicContact CE1-CD2 3.74Å; F861-F865 HydrophobicContact CE1-CG 4.41Å; F861-F865 AromaticContact CE2-CD2 3.8Å; F861-F865 HydrophobicContact CE2-CD2 3.8Å; F861-F865 AromaticContact CE2-CE2 3.84Å; F861-F865 HydrophobicContact CE2-CE2 3.84Å; F861-F865 AromaticContact CG-CD2 3.96Å; F861-F865 HydrophobicContact CG-CD2 3.96Å; F861-F865 HydrophobicContact CG-CE2 4.45Å; F861-F865 AromaticContact CZ-CD2 3.69Å; F861-F865 HydrophobicContact CZ-CD2 3.69Å; F861-F865 HydrophobicContact CZ-CE2 4.12Å; F861-F865 WeakPolarHBondContact O-CB 3.29Å; F861-F865 WeakPolarHBondContact O-CD2 3.42Å; F861-F865 PolarHBondContact O-N 3.34Å; F865-L867 HydrophobicContact CB-CB 4.41Å; F865-L867 WeakPolarHBondContact O-CG 3.44Å; F865-L867 PolarHBondContact O-N 3.08Å; F865-L867 VanDerWaalsContact O-N 3.17Å; F865-F872 HydrophobicContact CD1-CD2 4.46Å; F865-F872 HydrophobicContact CD1-CE2 4.11Å; F865-F872 HydrophobicContact CE1-CE2 4.11Å; F865-F872 HydrophobicContact CG-CD2 4.31Å; F865-F872 HydrophobicContact CG-CE2 4.35Å; F865-F872 HydrophobicContact CZ-CE2 4.34Å; F865-L883 HydrophobicContact CD1-CB 3.93Å; F865-L883 HydrophobicContact CD1-CD2 4.36Å; F865-L883 HydrophobicContact CE1-CB 4.16Å; F865-A887 HydrophobicContact CD1-CB 4.45Å; F865-A887 HydrophobicContact CE1-CB 3.76Å; F865-A887 HydrophobicContact CZ-CB 4.29Å; F865-L889 HydrophobicContact CZ-CD1 4.19Å
866A91Very high91Very high87 Ų8766.8 Ų66.872%0.71935%0.346SS*.SBendtrans52.827.7-171.900000113.7Q862Q862-A866 WeakPolarHBondContact O-CA 3.18Å; Q862-A866 PolarHBondContact O-N 3.5Å
867L90.7Very high91.1Very high57 Ų5772.6 Ų72.630%0.29837%0.373SS..SBendtrans-147147.8-172.6-70.8173.2000109.6F861 F865 A871 L875 L883F861-L867 WeakPolarHBondContact CD1-O 3.28Å; F865-L867 HydrophobicContact CB-CB 4.41Å; F865-L867 WeakPolarHBondContact O-CG 3.44Å; F865-L867 PolarHBondContact O-N 3.08Å; F865-L867 VanDerWaalsContact O-N 3.17Å; L867-A871 HydrophobicContact CB-CB 4.39Å; L867-A871 HydrophobicContact CD2-CB 4.26Å; L867-L875 HydrophobicContact CD1-CD1 3.84Å; L867-L883 HydrophobicContact CD1-CD1 3.88Å
868S91.5Very high91.2Very high46 Ų4680 Ų8032%0.32240%0.397SS..  trans-68.4154.316869.60000111.1T870 A871 F872S868-T870 PolarHBondContact O-N 3.1Å; S868-T870 PolarHBondContact OG-OG1 3.22Å; S868-A871 WeakPolarHBondContact O-CB 3.32Å; S868-A871 PolarHBondContact O-N 3.28Å; S868-A871 WeakPolarHBondContact OG-CB 3.05Å; S868-A871 PolarHBondContact OG-N 3.34Å; S868-F872 PolarHBondContact O-N 2.99Å
869R91.4Very high91.4Very high55 Ų5578.9 Ų78.921%0.20839%0.388CS..Hα-helixtrans-53.6-37.9173.8-171168.1-91.6161.4-13.6112.2E853 T854 L856 D858 F861 F872 Y873E853-R869 PolarHBondContact O-NH2 3.12Å; T854-R869 PolarHBondContact O-NH2 3.42Å; L856-R869 PolarHBondContact O-NH2 2.84Å; D858-R869 VanDerWaalsContact CG-NH1 3.3Å; D858-R869 WeakPolarHBondContact OD1-CD 3.2Å; D858-R869 IonicContact OD1-CZ 2.62Å; D858-R869 VanDerWaalsContact OD1-CZ 3.32Å; D858-R869 IonicContact OD1-NE 3.92Å; D858-R869 IonicContact OD1-NH1 3.78Å; D858-R869 PolarHBondContact OD1-NH1 3.09Å; D858-R869 IonicContact OD2-NH1 2.73Å; D858-R869 PolarHBondContact OD2-NH1 3.07Å; F861-R869 HydrophobicContact CD1-CB 4.17Å; F861-R869 VanDerWaalsContact CE1-CA 3.4Å; F861-R869 HydrophobicContact CE1-CB 4.04Å; F861-R869 HydrophobicContact CE2-CB 4.41Å; F861-R869 HydrophobicContact CE2-CG 4.2Å; F861-R869 HydrophobicContact CG-CB 4.48Å; F861-R869 HydrophobicContact CZ-CB 4.16Å; F861-R869 HydrophobicContact CZ-CG 4.27Å; R869-F872 PolarHBondContact O-N 3.32Å; R869-Y873 HydrophobicContact CG-CD2 4.09Å; R869-Y873 HydrophobicContact CG-CE2 3.81Å; R869-Y873 WeakPolarHBondContact O-CD2 3.46Å; R869-Y873 PolarHBondContact O-N 2.62Å
870T91.5Very high91.6Very high93 Ų9375.4 Ų75.457%0.57137%0.37SS*.Hα-helixtrans-69.7-32.6174.253.10000114.3S868 R874S868-T870 PolarHBondContact O-N 3.1Å; S868-T870 PolarHBondContact OG-OG1 3.22Å; T870-R874 WeakPolarHBondContact O-CD 3.31Å; T870-R874 VanDerWaalsContact O-CG 3.31Å; T870-R874 WeakPolarHBondContact O-CG 3.07Å
871A90.7Very high91.6Very high31 Ų3175.2 Ų75.226%0.25637%0.37SS..Hα-helixtrans-73.2-39.6174.100000111.4L867 S868 R874L867-A871 HydrophobicContact CB-CB 4.39Å; L867-A871 HydrophobicContact CD2-CB 4.26Å; S868-A871 WeakPolarHBondContact O-CB 3.32Å; S868-A871 PolarHBondContact O-N 3.28Å; S868-A871 WeakPolarHBondContact OG-CB 3.05Å; S868-A871 PolarHBondContact OG-N 3.34Å; A871-R874 PolarHBondContact O-N 2.96Å
872F93.4Very high91.6Very high0 Ų077.4 Ų77.40%038%0.381CS..Hα-helixtrans-60.2-49.5177-178.9-92000112.3E853 F861 F865 S868 R869 R874 L875 R880 L883 K884E853-F872 HydrophobicContact CG-CE1 3.89Å; E853-F872 HydrophobicContact CG-CZ 4.31Å; E853-F872 WeakPolarHBondContact OE1-CE1 3.43Å; F861-F872 HydrophobicContact CE1-CB 3.84Å; F861-F872 HydrophobicContact CE1-CG 4.29Å; F861-F872 HydrophobicContact CZ-CB 3.54Å; F861-F872 AromaticContact CZ-CD1 3.91Å; F861-F872 HydrophobicContact CZ-CD1 3.91Å; F861-F872 HydrophobicContact CZ-CD2 4.06Å; F861-F872 AromaticContact CZ-CG 3.6Å; F861-F872 HydrophobicContact CZ-CG 3.6Å; F865-F872 HydrophobicContact CD1-CD2 4.46Å; F865-F872 HydrophobicContact CD1-CE2 4.11Å; F865-F872 HydrophobicContact CE1-CE2 4.11Å; F865-F872 HydrophobicContact CG-CD2 4.31Å; F865-F872 HydrophobicContact CG-CE2 4.35Å; F865-F872 HydrophobicContact CZ-CE2 4.34Å; S868-F872 PolarHBondContact O-N 2.99Å; R869-F872 PolarHBondContact O-N 3.32Å; F872-R874 PolarHBondContact O-N 2.63Å; F872-L875 VanDerWaalsContact O-CB 3.31Å; F872-L875 WeakPolarHBondContact O-CB 3.26Å; F872-L875 PolarHBondContact O-N 2.82Å; F872-R880 HydrophobicContact CD1-CG 4.02Å; F872-R880 HydrophobicContact CD2-CG 4.48Å; F872-R880 HydrophobicContact CE1-CB 3.95Å; F872-R880 HydrophobicContact CE1-CG 3.77Å; F872-R880 HydrophobicContact CE2-CB 4.2Å; F872-R880 HydrophobicContact CE2-CG 4.26Å; F872-R880 HydrophobicContact CG-CG 4.38Å; F872-R880 HydrophobicContact CZ-CB 3.68Å; F872-R880 HydrophobicContact CZ-CG 3.9Å; F872-R880 VanDerWaalsContact O-CD 3.31Å; F872-R880 WeakPolarHBondContact O-CD 3.07Å; F872-R880 WeakPolarHBondContact O-CG 2.92Å; F872-L883 HydrophobicContact CD2-CD1 3.93Å; F872-L883 HydrophobicContact CE2-CB 3.86Å; F872-L883 HydrophobicContact CE2-CD1 4.04Å; F872-K884 HydrophobicContact CZ-CG 4.21Å
873Y92.4Very high91.6Very high100 Ų10072.4 Ų72.439%0.39236%0.359SS..Hα-helixtrans-68.5-12.5179.1-74.4-64.4000114.7T854 R869 L875T854-Y873 WeakPolarHBondContact CG2-OH 2.86Å; R869-Y873 HydrophobicContact CG-CD2 4.09Å; R869-Y873 HydrophobicContact CG-CE2 3.81Å; R869-Y873 WeakPolarHBondContact O-CD2 3.46Å; R869-Y873 PolarHBondContact O-N 2.62Å; Y873-L875 VanDerWaalsContact C-N 3.33Å
874R93.2Very high91.7Very high208 Ų20865.5 Ų65.579%0.78533%0.326SS*.THydrogen-bonded Turntrans-81.1-10.1168.9-70.8168.8179.7176.40.3113.4T870 A871 F872T870-R874 WeakPolarHBondContact O-CD 3.31Å; T870-R874 VanDerWaalsContact O-CG 3.31Å; T870-R874 WeakPolarHBondContact O-CG 3.07Å; A871-R874 PolarHBondContact O-N 2.96Å; F872-R874 PolarHBondContact O-N 2.63Å
875L90.9Very high91.6Very high51 Ų5169.2 Ų69.227%0.26734%0.336SS..SBendtrans-81.6142.8178.2-62.2174.1000111.5L867 F872 Y873 K879 R880 L883L867-L875 HydrophobicContact CD1-CD1 3.84Å; F872-L875 VanDerWaalsContact O-CB 3.31Å; F872-L875 WeakPolarHBondContact O-CB 3.26Å; F872-L875 PolarHBondContact O-N 2.82Å; Y873-L875 VanDerWaalsContact C-N 3.33Å; L875-K879 HydrophobicContact CB-CB 4.36Å; L875-K879 HydrophobicContact CB-CG 4.42Å; L875-K879 HydrophobicContact CD1-CG 4.23Å; L875-K879 HydrophobicContact CD2-CG 4.45Å; L875-R880 HydrophobicContact CB-CG 3.95Å; L875-R880 PolarHBondContact O-NE 3.33Å; L875-L883 HydrophobicContact CD1-CD1 3.41Å; L875-L883 VanDerWaalsContact CD1-CD1 3.41Å
876P92.3Very high91.5Very high71 Ų7175.5 Ų75.546%0.46136%0.36SS..  trans-51.2146.1168.8-27.335.5000111.8W878 K879 R880P876-W878 VanDerWaalsContact C-N 3.31Å; P876-W878 HydrophobicContact CB-CG 4.47Å; P876-W878 PolarHBondContact O-N 3.33Å; P876-K879 WeakPolarHBondContact O-CA 3.49Å; P876-K879 WeakPolarHBondContact O-CB 3.4Å; P876-K879 PolarHBondContact O-N 2.9Å; P876-R880 PolarHBondContact O-N 2.88Å
877E89.7Confident91.4Very high122 Ų12271.6 Ų71.657%0.5733%0.327SS*.Hα-helixtrans-55.6-43.6-173.2-162.8-156.1127.200113K879 R880 N881E877-K879 PolarHBondContact O-N 3.45Å; E877-K879 VanDerWaalsContact O-N 3.1Å; E877-R880 PolarHBondContact O-N 3.4Å; E877-R880 VanDerWaalsContact O-N 3.08Å; E877-N881 WeakPolarHBondContact O-CB 3.48Å; E877-N881 VanDerWaalsContact O-CG 3.22Å; E877-N881 PolarHBondContact O-N 3.24Å; E877-N881 PolarHBondContact O-OD1 2.96Å; E877-N881 PolarHBondContact OE1-ND2 3.5Å
878W91.6Very high91.2Very high176 Ų17674.6 Ų74.667%0.66734%0.34SS*.Hα-helixtrans-55.4-32.4175.669.8-99.8000113P876 D882P876-W878 VanDerWaalsContact C-N 3.31Å; P876-W878 HydrophobicContact CB-CG 4.47Å; P876-W878 PolarHBondContact O-N 3.33Å; W878-D882 VanDerWaalsContact O-CB 3.29Å; W878-D882 WeakPolarHBondContact O-CB 3.26Å; W878-D882 PolarHBondContact O-N 3.3Å
879K92.5Very high90.9Very high73 Ų7372.5 Ų72.532%0.31733%0.325SS..Hα-helixtrans-83.9-32.4179.9-171.362.2178.5174.70112.3L875 P876 E877 L883L875-K879 HydrophobicContact CB-CB 4.36Å; L875-K879 HydrophobicContact CB-CG 4.42Å; L875-K879 HydrophobicContact CD1-CG 4.23Å; L875-K879 HydrophobicContact CD2-CG 4.45Å; P876-K879 WeakPolarHBondContact O-CA 3.49Å; P876-K879 WeakPolarHBondContact O-CB 3.4Å; P876-K879 PolarHBondContact O-N 2.9Å; E877-K879 PolarHBondContact O-N 3.45Å; E877-K879 VanDerWaalsContact O-N 3.1Å; K879-L883 PolarHBondContact O-N 2.9Å
880R92.9Very high90.3Very high56 Ų5676.8 Ų76.821%0.21135%0.346CS..Hα-helixtrans-62.9-50.2167-70.2-169.1-76134.3-0.6110.6F872 L875 P876 E877 D882 L883 K884F872-R880 HydrophobicContact CD1-CG 4.02Å; F872-R880 HydrophobicContact CD2-CG 4.48Å; F872-R880 HydrophobicContact CE1-CB 3.95Å; F872-R880 HydrophobicContact CE1-CG 3.77Å; F872-R880 HydrophobicContact CE2-CB 4.2Å; F872-R880 HydrophobicContact CE2-CG 4.26Å; F872-R880 HydrophobicContact CG-CG 4.38Å; F872-R880 HydrophobicContact CZ-CB 3.68Å; F872-R880 HydrophobicContact CZ-CG 3.9Å; F872-R880 VanDerWaalsContact O-CD 3.31Å; F872-R880 WeakPolarHBondContact O-CD 3.07Å; F872-R880 WeakPolarHBondContact O-CG 2.92Å; L875-R880 HydrophobicContact CB-CG 3.95Å; L875-R880 PolarHBondContact O-NE 3.33Å; P876-R880 PolarHBondContact O-N 2.88Å; E877-R880 PolarHBondContact O-N 3.4Å; E877-R880 VanDerWaalsContact O-N 3.08Å; R880-D882 PolarHBondContact O-N 3.02Å; R880-L883 WeakPolarHBondContact O-CA 3.33Å; R880-L883 WeakPolarHBondContact O-CB 3.23Å; R880-L883 PolarHBondContact O-N 2.83Å; R880-K884 WeakPolarHBondContact O-CG 3.49Å; R880-K884 PolarHBondContact O-N 3.45Å
881N91Very high90.3Very high32 Ų3276 Ų7617%0.17133%0.334CS..Hα-helixtrans-61.5-34178.4-63.8-7.6000111.5E877 K884 R885 F890E877-N881 WeakPolarHBondContact O-CB 3.48Å; E877-N881 VanDerWaalsContact O-CG 3.22Å; E877-N881 PolarHBondContact O-N 3.24Å; E877-N881 PolarHBondContact O-OD1 2.96Å; E877-N881 PolarHBondContact OE1-ND2 3.5Å; N881-K884 PolarHBondContact O-N 2.88Å; N881-R885 WeakPolarHBondContact O-CG 3.45Å; N881-R885 PolarHBondContact O-N 3.41Å; N881-F890 HydrophobicContact CB-CD2 4.22Å; N881-F890 HydrophobicContact CB-CE2 3.81Å
882D92.2Very high90.3Very high46 Ų4678.4 Ų78.425%0.24634%0.338CS..Hα-helixtrans-71.4-30.5173.1-165.268.8000114.5W878 R880 R885 R886W878-D882 VanDerWaalsContact O-CB 3.29Å; W878-D882 WeakPolarHBondContact O-CB 3.26Å; W878-D882 PolarHBondContact O-N 3.3Å; R880-D882 PolarHBondContact O-N 3.02Å; D882-R885 VanDerWaalsContact CA-NH2 3.31Å; D882-R885 IonicContact OD1-CZ 2.66Å; D882-R885 IonicContact OD1-NE 2.68Å; D882-R885 IonicContact OD1-NH2 3.5Å; D882-R885 PolarHBondContact OD1-NH2 2.69Å; D882-R886 PolarHBondContact O-N 2.98Å; D882-R886 PolarHBondContact O-NE 2.73Å; D882-R886 PolarHBondContact O-NH2 2.74Å; D882-R886 IonicContact OD2-CZ 2.88Å; D882-R886 VanDerWaalsContact OD2-CZ 3.3Å; D882-R886 IonicContact OD2-NE 3.98Å; D882-R886 PolarHBondContact OD2-NE 2.78Å; D882-R886 IonicContact OD2-NH2 3.88Å; D882-R886 PolarHBondContact OD2-NH2 3.26Å
883L92.5Very high90.1Very high17 Ų1782.7 Ų82.79%0.08936%0.357CS..Hα-helixtrans-69.4-45.8169-81.2158.5000111F865 L867 F872 L875 K879 R880 R885 R886 A887F865-L883 HydrophobicContact CD1-CB 3.93Å; F865-L883 HydrophobicContact CD1-CD2 4.36Å; F865-L883 HydrophobicContact CE1-CB 4.16Å; L867-L883 HydrophobicContact CD1-CD1 3.88Å; F872-L883 HydrophobicContact CD2-CD1 3.93Å; F872-L883 HydrophobicContact CE2-CB 3.86Å; F872-L883 HydrophobicContact CE2-CD1 4.04Å; L875-L883 HydrophobicContact CD1-CD1 3.41Å; L875-L883 VanDerWaalsContact CD1-CD1 3.41Å; K879-L883 PolarHBondContact O-N 2.9Å; R880-L883 WeakPolarHBondContact O-CA 3.33Å; R880-L883 WeakPolarHBondContact O-CB 3.23Å; R880-L883 PolarHBondContact O-N 2.83Å; L883-R885 PolarHBondContact O-N 2.64Å; L883-R886 PolarHBondContact O-N 3.49Å; L883-R886 VanDerWaalsContact O-N 3.15Å; L883-A887 PolarHBondContact O-N 3.37Å
884K90.8Very high90Very high9 Ų981.7 Ų81.74%0.03936%0.355CS..Hα-helixtrans-56.6-46.1176.1-64.2-170.8-159.1-157.10112.3T850 E853 F872 R880 N881 R886 A887 Q888 L889 F890T850-K884 PolarHBondContact O-NZ 3.21Å; E853-K884 VanDerWaalsContact CD-CE 3.44Å; E853-K884 WeakPolarHBondContact OE1-CE 3.2Å; E853-K884 IonicContact OE1-NZ 3.97Å; E853-K884 PolarHBondContact OE1-NZ 3.09Å; E853-K884 VanDerWaalsContact OE2-CE 3.28Å; E853-K884 WeakPolarHBondContact OE2-CE 3.43Å; E853-K884 IonicContact OE2-NZ 3.6Å; E853-K884 PolarHBondContact OE2-NZ 3.12Å; F872-K884 HydrophobicContact CZ-CG 4.21Å; R880-K884 WeakPolarHBondContact O-CG 3.49Å; R880-K884 PolarHBondContact O-N 3.45Å; N881-K884 PolarHBondContact O-N 2.88Å; K884-R886 PolarHBondContact O-N 3.15Å; K884-A887 CarbonylContact O-C 3.51Å; K884-A887 PolarHBondContact O-N 2.96Å; K884-A887 VanDerWaalsContact O-N 3.12Å; K884-Q888 PolarHBondContact O-N 3.39Å; K884-Q888 VanDerWaalsContact O-N 3.09Å; K884-L889 PolarHBondContact O-N 3.16Å; K884-F890 HydrophobicContact CB-CB 3.89Å; K884-F890 HydrophobicContact CB-CD2 4.23Å
885R89.7Confident89.8Confident115 Ų11573.8 Ų73.843%0.43433%0.328SS..Hα-helixtrans-59-43.6174.7-76.4-171.4-59.3-90.70.6112.8N881 D882 L883 A887 Q888 F890N881-R885 WeakPolarHBondContact O-CG 3.45Å; N881-R885 PolarHBondContact O-N 3.41Å; D882-R885 VanDerWaalsContact CA-NH2 3.31Å; D882-R885 IonicContact OD1-CZ 2.66Å; D882-R885 IonicContact OD1-NE 2.68Å; D882-R885 IonicContact OD1-NH2 3.5Å; D882-R885 PolarHBondContact OD1-NH2 2.69Å; L883-R885 PolarHBondContact O-N 2.64Å; R885-A887 PolarHBondContact O-N 2.91Å; R885-Q888 PolarHBondContact O-N 2.84Å; R885-Q888 VanDerWaalsContact O-N 3.11Å; R885-F890 HydrophobicContact CB-CB 4.36Å; R885-F890 HydrophobicContact CG-CB 3.64Å; R885-F890 HydrophobicContact CG-CD1 3.67Å; R885-F890 HydrophobicContact CG-CD2 4.07Å; R885-F890 HydrophobicContact CG-CE1 4.35Å; R885-F890 HydrophobicContact CG-CG 3.51Å
886R90.2Very high89.7Confident140 Ų14075.3 Ų75.353%0.52833%0.332SS..Hα-helixtrans-68.6-22.7177.4-76.6-177.2-81.698.54113.2D882 L883 K884D882-R886 PolarHBondContact O-N 2.98Å; D882-R886 PolarHBondContact O-NE 2.73Å; D882-R886 PolarHBondContact O-NH2 2.74Å; D882-R886 IonicContact OD2-CZ 2.88Å; D882-R886 VanDerWaalsContact OD2-CZ 3.3Å; D882-R886 IonicContact OD2-NE 3.98Å; D882-R886 PolarHBondContact OD2-NE 2.78Å; D882-R886 IonicContact OD2-NH2 3.88Å; D882-R886 PolarHBondContact OD2-NH2 3.26Å; L883-R886 PolarHBondContact O-N 3.49Å; L883-R886 VanDerWaalsContact O-N 3.15Å; K884-R886 PolarHBondContact O-N 3.15Å
887A87.8Confident89.5Confident5 Ų575.6 Ų75.64%0.04132%0.323CS..THydrogen-bonded Turntrans-88-2.717100000114.5Y833 V864 F865 L883 K884 R885 L889Y833-A887 WeakPolarHBondContact CE2-O 3.47Å; Y833-A887 PolarHBondContact OH-O 3.24Å; V864-A887 HydrophobicContact CG1-CB 3.46Å; V864-A887 VanDerWaalsContact CG1-CB 3.46Å; F865-A887 HydrophobicContact CD1-CB 4.45Å; F865-A887 HydrophobicContact CE1-CB 3.76Å; F865-A887 HydrophobicContact CZ-CB 4.29Å; L883-A887 PolarHBondContact O-N 3.37Å; K884-A887 CarbonylContact O-C 3.51Å; K884-A887 PolarHBondContact O-N 2.96Å; K884-A887 VanDerWaalsContact O-N 3.12Å; R885-A887 PolarHBondContact O-N 2.91Å; A887-L889 HydrophobicContact CB-CB 4.42Å; A887-L889 HydrophobicContact CB-CD1 4.17Å; A887-L889 HydrophobicContact CB-CG 4.12Å; A887-L889 PolarHBondContact O-N 3.15Å
888Q86.3Confident89.5Confident121 Ų12172.1 Ų72.157%0.56530%0.304SS*.THydrogen-bonded Turntrans5929.3-170.8-55.8-177.2-31.900114K837 K884 R885K837-Q888 HydrophobicContact CG-CB 4.46Å; K884-Q888 PolarHBondContact O-N 3.39Å; K884-Q888 VanDerWaalsContact O-N 3.09Å; R885-Q888 PolarHBondContact O-N 2.84Å; R885-Q888 VanDerWaalsContact O-N 3.11Å
889L84.9Confident89.3Confident2 Ų263.4 Ų63.41%0.0127%0.274CS..  trans-114.235.9178.3-59.8177.8000112Y833 L836 V852 L856 V864 F865 K884 A887Y833-L889 HydrophobicContact CD2-CD1 4.15Å; Y833-L889 HydrophobicContact CD2-CD2 4.32Å; Y833-L889 HydrophobicContact CD2-CG 4.48Å; Y833-L889 HydrophobicContact CE2-CD1 4.23Å; Y833-L889 HydrophobicContact CE2-CD2 4.33Å; Y833-L889 HydrophobicContact CE2-CG 4.25Å; L836-L889 HydrophobicContact CB-CD2 3.69Å; V852-L889 HydrophobicContact CG1-CB 4.35Å; V852-L889 HydrophobicContact CG1-CD2 4.18Å; L856-L889 HydrophobicContact CD1-CD1 3.95Å; V864-L889 HydrophobicContact CG1-CD1 4.3Å; F865-L889 HydrophobicContact CZ-CD1 4.19Å; K884-L889 PolarHBondContact O-N 3.16Å; A887-L889 HydrophobicContact CB-CB 4.42Å; A887-L889 HydrophobicContact CB-CD1 4.17Å; A887-L889 HydrophobicContact CB-CG 4.12Å; A887-L889 PolarHBondContact O-N 3.15Å
890F80.7Confident89Confident145 Ų14562.5 Ų62.564%0.63627%0.27SS*.  trans-1320179-175.6-80.5000109.1N881 K884 R885N881-F890 HydrophobicContact CB-CD2 4.22Å; N881-F890 HydrophobicContact CB-CE2 3.81Å; K884-F890 HydrophobicContact CB-CB 3.89Å; K884-F890 HydrophobicContact CB-CD2 4.23Å; R885-F890 HydrophobicContact CB-CB 4.36Å; R885-F890 HydrophobicContact CG-CB 3.64Å; R885-F890 HydrophobicContact CG-CD1 3.67Å; R885-F890 HydrophobicContact CG-CD2 4.07Å; R885-F890 HydrophobicContact CG-CE1 4.35Å; R885-F890 HydrophobicContact CG-CG 3.51Å

Retrieved 890 of 890 residues in 1236.2 ms (Link to these results)

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