A0A5K4F658_SCHMA Loading...

Ubiquitin conjugating enzyme E2, putative

AlphaFold DB , UniProt , Accession A0A5K4F658, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 149 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
1M84Confident93.7Very high173 Ų17380.4 Ų80.485%0.85237%0.373SS*.  0-48.70-164.2170.1-176.700111L3 R4 R5 F62M1-L3 PolarHBondContact O-N 2.87Å; M1-R4 PolarHBondContact O-N 3.18Å; M1-R4 VanDerWaalsContact O-N 3.15Å; M1-R5 PolarHBondContact O-N 3.15Å; M1-F62 HydrophobicContact SD-CE2 4.28Å
2A91.6Very high93.7Very high8 Ų879.5 Ų79.57%0.06637%0.373CS..Hα-helixtrans-45.3-53.8174.700000113.8R4 R5 I6 F31 T58 Y60A2-R4 PolarHBondContact O-N 3.32Å; A2-R5 CarbonylContact O-C 3.53Å; A2-R5 WeakPolarHBondContact O-CA 3.4Å; A2-R5 WeakPolarHBondContact O-CB 3.26Å; A2-R5 PolarHBondContact O-N 2.72Å; A2-I6 HydrophobicContact CB-CD1 4.48Å; A2-I6 WeakPolarHBondContact O-CG1 3.33Å; A2-I6 PolarHBondContact O-N 2.99Å; A2-F31 HydrophobicContact CB-CE1 3.88Å; A2-F31 HydrophobicContact CB-CZ 4.1Å; A2-T58 WeakPolarHBondContact CB-O 3.42Å; A2-Y60 WeakPolarHBondContact CA-O 3.4Å; A2-Y60 VanDerWaalsContact CB-O 3.26Å; A2-Y60 WeakPolarHBondContact CB-O 3.39Å
3L93.4Very high93.6Very high84 Ų8474.4 Ų74.444%0.4435%0.35SS..Hα-helixtrans-55.4-46-179.8-168.965.3000113.4M1 R5 I6 S7 L30 F31M1-L3 PolarHBondContact O-N 2.87Å; L3-R5 VanDerWaalsContact C-N 3.27Å; L3-R5 PolarHBondContact O-N 2.75Å; L3-I6 PolarHBondContact O-N 3.29Å; L3-S7 WeakPolarHBondContact O-CB 3.14Å; L3-S7 PolarHBondContact O-N 2.85Å; L3-S7 PolarHBondContact O-OG 3.06Å; L3-L30 HydrophobicContact CD1-CB 3.88Å; L3-L30 HydrophobicContact CD1-CD1 3.52Å; L3-L30 HydrophobicContact CD1-CG 4.35Å; L3-F31 HydrophobicContact CD1-CE2 4.18Å
4R94.6Very high93.4Very high218 Ų21875.5 Ų75.582%0.82337%0.37SS*.Hα-helixtrans-60-39.8176.9-71.7-174.9178.1175.3-1.2111.7M1 A2 K8M1-R4 PolarHBondContact O-N 3.18Å; M1-R4 VanDerWaalsContact O-N 3.15Å; A2-R4 PolarHBondContact O-N 3.32Å; R4-K8 WeakPolarHBondContact O-CB 3.19Å; R4-K8 PolarHBondContact O-N 3.19Å; R4-K8 VanDerWaalsContact O-N 3.11Å
5R95.5Very high93.2Very high60 Ų6078 Ų7823%0.22639%0.391CS..Hα-helixtrans-68.2-46.6177.817662.5-174.4-92.3-17.4111.4M1 A2 L3 K8 E9 Y60 P61 P95 L97M1-R5 PolarHBondContact O-N 3.15Å; A2-R5 CarbonylContact O-C 3.53Å; A2-R5 WeakPolarHBondContact O-CA 3.4Å; A2-R5 WeakPolarHBondContact O-CB 3.26Å; A2-R5 PolarHBondContact O-N 2.72Å; L3-R5 VanDerWaalsContact C-N 3.27Å; L3-R5 PolarHBondContact O-N 2.75Å; R5-K8 PolarHBondContact O-N 3.11Å; R5-E9 IonicContact CZ-OE1 3.21Å; R5-E9 IonicContact NE-OE1 2.72Å; R5-E9 PolarHBondContact NE-OE1 2.82Å; R5-E9 IonicContact NH2-OE1 2.84Å; R5-E9 PolarHBondContact NH2-OE1 2.84Å; R5-E9 PolarHBondContact O-N 3.12Å; R5-Y60 HydrophobicContact CG-CD1 3.98Å; R5-Y60 HydrophobicContact CG-CE1 3.65Å; R5-P61 HydrophobicContact CG-CB 4.37Å; R5-P61 HydrophobicContact CG-CG 4.15Å; R5-P95 PolarHBondContact NH1-O 3.49Å; R5-P95 PolarHBondContact NH2-O 3.38Å; R5-L97 PolarHBondContact NH2-O 3.29Å
6I96Very high92.9Very high0 Ų080.9 Ų80.90%041%0.408CS..Hα-helixtrans-60.9-49.1178.2-68.2169000110.6A2 L3 K8 E9 L10 L30 F31 W33 F56 Y60A2-I6 HydrophobicContact CB-CD1 4.48Å; A2-I6 WeakPolarHBondContact O-CG1 3.33Å; A2-I6 PolarHBondContact O-N 2.99Å; L3-I6 PolarHBondContact O-N 3.29Å; I6-K8 VanDerWaalsContact C-N 3.29Å; I6-K8 PolarHBondContact O-N 3.03Å; I6-E9 PolarHBondContact O-N 2.92Å; I6-L10 PolarHBondContact O-N 3.27Å; I6-L30 HydrophobicContact CG2-CB 4.45Å; I6-L30 VanDerWaalsContact CG2-O 3.29Å; I6-L30 WeakPolarHBondContact CG2-O 3.18Å; I6-F31 HydrophobicContact CD1-CD1 3.81Å; I6-F31 HydrophobicContact CD1-CE1 3.77Å; I6-F31 HydrophobicContact CD1-CG 4.29Å; I6-F31 HydrophobicContact CD1-CZ 4.23Å; I6-W33 HydrophobicContact CG2-CZ2 3.5Å; I6-F56 HydrophobicContact CD1-CB 3.72Å; I6-F56 HydrophobicContact CD1-CD1 3.98Å; I6-F56 HydrophobicContact CD1-CD2 4.24Å; I6-F56 HydrophobicContact CD1-CG 3.72Å; I6-F56 HydrophobicContact CG1-CD1 3.87Å; I6-F56 HydrophobicContact CG1-CE1 4.15Å; I6-F56 HydrophobicContact CG1-CG 4.1Å; I6-Y60 HydrophobicContact CD1-CD1 4.41Å; I6-Y60 HydrophobicContact CG1-CD1 3.8Å; I6-Y60 HydrophobicContact CG1-CE1 4.17Å
7S94.8Very high92.5Very high50 Ų5080.7 Ų80.735%0.3541%0.413SS..Hα-helixtrans-61.4-37.8177.6-59.20000112.3L3 L10 Q11L3-S7 WeakPolarHBondContact O-CB 3.14Å; L3-S7 PolarHBondContact O-N 2.85Å; L3-S7 PolarHBondContact O-OG 3.06Å; S7-L10 PolarHBondContact O-N 3.36Å; S7-Q11 PolarHBondContact O-N 3.34Å; S7-Q11 VanDerWaalsContact O-N 3.07Å
8K95.4Very high92.2Very high117 Ų11776.8 Ų76.851%0.50939%0.394SS..Hα-helixtrans-63.3-47.8173.8174.7166.717240.10111.6R4 R5 I6 L10 Q11 D12R4-K8 WeakPolarHBondContact O-CB 3.19Å; R4-K8 PolarHBondContact O-N 3.19Å; R4-K8 VanDerWaalsContact O-N 3.11Å; R5-K8 PolarHBondContact O-N 3.11Å; I6-K8 VanDerWaalsContact C-N 3.29Å; I6-K8 PolarHBondContact O-N 3.03Å; K8-L10 VanDerWaalsContact C-N 3.28Å; K8-L10 PolarHBondContact O-N 3.41Å; K8-Q11 PolarHBondContact O-N 2.9Å; K8-D12 IonicContact NZ-OD1 3.01Å; K8-D12 PolarHBondContact NZ-OD1 3.06Å; K8-D12 IonicContact NZ-OD2 2.85Å; K8-D12 PolarHBondContact NZ-OD2 2.84Å; K8-D12 PolarHBondContact O-N 2.84Å
9E95.6Very high91.9Very high5 Ų578.7 Ų78.72%0.02341%0.41CS..Hα-helixtrans-64.3-34178.6-72.3-168.7-131.700112.6R5 I6 D12 L13 W33 Y60 T98 I99R5-E9 IonicContact CZ-OE1 3.21Å; R5-E9 IonicContact NE-OE1 2.72Å; R5-E9 PolarHBondContact NE-OE1 2.82Å; R5-E9 IonicContact NH2-OE1 2.84Å; R5-E9 PolarHBondContact NH2-OE1 2.84Å; R5-E9 PolarHBondContact O-N 3.12Å; I6-E9 PolarHBondContact O-N 2.92Å; E9-D12 PolarHBondContact O-N 3.26Å; E9-L13 WeakPolarHBondContact O-CB 3.37Å; E9-L13 WeakPolarHBondContact O-CG 3.3Å; E9-L13 PolarHBondContact O-N 2.84Å; E9-W33 HydrophobicContact CB-CH2 4.26Å; E9-Y60 WeakPolarHBondContact OE1-CE1 3.46Å; E9-Y60 PolarHBondContact OE1-OH 2.87Å; E9-Y60 PolarHBondContact OE2-OH 2.85Å; E9-T98 WeakPolarHBondContact OE2-CA 3.45Å; E9-T98 VanDerWaalsContact OE2-CB 3.26Å; E9-T98 WeakPolarHBondContact OE2-CB 3.4Å; E9-I99 PolarHBondContact OE2-N 3.49Å
10L95Very high91.7Very high45 Ų4579.5 Ų79.524%0.23641%0.412CS..Hα-helixtrans-63.3-44.6174.2-176.858.7000111.4I6 S7 K8 L13 S14 P25 L30 W33I6-L10 PolarHBondContact O-N 3.27Å; S7-L10 PolarHBondContact O-N 3.36Å; K8-L10 VanDerWaalsContact C-N 3.28Å; K8-L10 PolarHBondContact O-N 3.41Å; L10-L13 PolarHBondContact O-N 2.72Å; L10-S14 PolarHBondContact O-N 3.33Å; L10-P25 HydrophobicContact CD2-CG 4.01Å; L10-L30 HydrophobicContact CD2-CD2 4.27Å; L10-W33 HydrophobicContact CB-CH2 3.82Å; L10-W33 HydrophobicContact CB-CZ2 3.71Å; L10-W33 HydrophobicContact CD1-CH2 4.23Å; L10-W33 HydrophobicContact CD1-CZ2 4.14Å; L10-W33 HydrophobicContact CG-CZ2 4.37Å
11Q94.7Very high91.8Very high124 Ų12476.2 Ų76.258%0.57940%0.395SS*.Hα-helixtrans-62.3-47.1174.8-175.4179.25.800110.8S7 K8 L13 S14 V15S7-Q11 PolarHBondContact O-N 3.34Å; S7-Q11 VanDerWaalsContact O-N 3.07Å; K8-Q11 PolarHBondContact O-N 2.9Å; Q11-L13 VanDerWaalsContact C-N 3.31Å; Q11-L13 PolarHBondContact O-N 2.85Å; Q11-S14 PolarHBondContact O-N 2.88Å; Q11-S14 VanDerWaalsContact O-N 3.1Å; Q11-S14 PolarHBondContact O-OG 3.39Å; Q11-V15 WeakPolarHBondContact O-CG2 3.42Å; Q11-V15 PolarHBondContact O-N 2.94Å; Q11-V15 VanDerWaalsContact O-N 3.07Å
12D93.6Very high92.2Very high70 Ų7071 Ų7137%0.37438%0.376SS..Hα-helixtrans-59.9-41.8179.9-64.6-20.9000110.5K8 E9 S14 V15 D16K8-D12 IonicContact NZ-OD1 3.01Å; K8-D12 PolarHBondContact NZ-OD1 3.06Å; K8-D12 IonicContact NZ-OD2 2.85Å; K8-D12 PolarHBondContact NZ-OD2 2.84Å; K8-D12 PolarHBondContact O-N 2.84Å; E9-D12 PolarHBondContact O-N 3.26Å; D12-S14 PolarHBondContact O-N 3.01Å; D12-V15 PolarHBondContact O-N 2.71Å; D12-D16 PolarHBondContact O-N 3.48Å
13L92.9Very high92.4Very high13 Ų1371.6 Ų71.67%0.06838%0.381CS..Hα-helixtrans-64.8-34.1174.4-78.9168.4000114E9 L10 Q11 V15 P17 P18 A23 W33 I99E9-L13 WeakPolarHBondContact O-CB 3.37Å; E9-L13 WeakPolarHBondContact O-CG 3.3Å; E9-L13 PolarHBondContact O-N 2.84Å; L10-L13 PolarHBondContact O-N 2.72Å; Q11-L13 VanDerWaalsContact C-N 3.31Å; Q11-L13 PolarHBondContact O-N 2.85Å; L13-V15 VanDerWaalsContact C-N 3.32Å; L13-P17 WeakPolarHBondContact O-CA 3.49Å; L13-P18 VanDerWaalsContact CD2-CD 3.44Å; L13-P18 HydrophobicContact CD2-CG 4.07Å; L13-A23 HydrophobicContact CD1-CB 4.2Å; L13-W33 HydrophobicContact CD1-CE3 4.32Å; L13-W33 HydrophobicContact CD1-CH2 4.04Å; L13-W33 HydrophobicContact CD1-CZ3 3.4Å; L13-W33 VanDerWaalsContact CD1-CZ3 3.4Å; L13-I99 HydrophobicContact CD1-CB 4.42Å; L13-I99 HydrophobicContact CD1-CG2 4.22Å
14S90Very high92.5Very high90 Ų9068.5 Ų68.563%0.62937%0.37SS*.Hα-helixtrans-72.4-28.8177.573.30000112.8L10 Q11 D12L10-S14 PolarHBondContact O-N 3.33Å; Q11-S14 PolarHBondContact O-N 2.88Å; Q11-S14 VanDerWaalsContact O-N 3.1Å; Q11-S14 PolarHBondContact O-OG 3.39Å; D12-S14 PolarHBondContact O-N 3.01Å
15V91Very high92.5Very high113 Ų11360.3 Ų60.369%0.68535%0.345SS*.Hα-helixtrans-87.2-41.1-179.5173.60000110.8Q11 D12 L13Q11-V15 WeakPolarHBondContact O-CG2 3.42Å; Q11-V15 PolarHBondContact O-N 2.94Å; Q11-V15 VanDerWaalsContact O-N 3.07Å; D12-V15 PolarHBondContact O-N 2.71Å; L13-V15 VanDerWaalsContact C-N 3.32Å
16D89.2Confident92.3Very high125 Ų12559.4 Ų59.467%0.66835%0.347SS*.SBendtrans-135.878.7-176.9-171.827.9000110.3D12D12-D16 PolarHBondContact O-N 3.48Å
17P86.1Confident91.9Very high77 Ų7768.4 Ų68.450%0.539%0.389SS..PPolyproline II helixtrans-68.9134.8179.927.3-33.3000110.5L13L13-P17 WeakPolarHBondContact O-CA 3.49Å
18P85.9Confident91.5Very high11 Ų1173.9 Ų73.97%0.07141%0.414CS..PPolyproline II helixtrans-57.9142.5173.624.6-34.9000110.7L13 Q20 C21 L103 L104L13-P18 VanDerWaalsContact CD2-CD 3.44Å; L13-P18 HydrophobicContact CD2-CG 4.07Å; P18-Q20 PolarHBondContact O-N 3.44Å; P18-C21 HydrophobicContact CB-CB 4.41Å; P18-C21 HydrophobicContact CG-CB 3.85Å; P18-C21 PolarHBondContact O-N 3.32Å; P18-L103 HydrophobicContact CG-CD1 4.41Å; P18-L104 HydrophobicContact CB-CD1 4.42Å; P18-L104 HydrophobicContact CB-CD2 3.89Å; P18-L104 HydrophobicContact CB-CG 3.98Å
19T87Confident91.4Very high112 Ų11272.1 Ų72.169%0.68741%0.411SS*.THydrogen-bonded Turntrans-51.1131.4178.3-51.50000110.5C21T19-C21 PolarHBondContact O-N 2.91Å; T19-C21 PolarHBondContact O-SG 3.26Å
20Q88Confident91.3Very high95 Ų9574.4 Ų74.444%0.44442%0.422SS..THydrogen-bonded Turntrans60.210.7177.4-73.8177800115.6P18 M38P18-Q20 PolarHBondContact O-N 3.44Å; Q20-M38 HydrophobicContact CB-CB 3.94Å; Q20-M38 HydrophobicContact CB-CG 4.29Å; Q20-M38 HydrophobicContact CG-CB 4.16Å; Q20-M38 WeakPolarHBondContact O-CG 3.46Å; Q20-M38 PolarHBondContact O-N 2.99Å
21C93Very high91.4Very high10 Ų1075 Ų757%0.06842%0.423CS..EExtended strand (participates in β ladder)trans-129150.8174.1-26.50000112P18 T19 T36 I37 L103 C107P18-C21 HydrophobicContact CB-CB 4.41Å; P18-C21 HydrophobicContact CG-CB 3.85Å; P18-C21 PolarHBondContact O-N 3.32Å; T19-C21 PolarHBondContact O-N 2.91Å; T19-C21 PolarHBondContact O-SG 3.26Å; C21-T36 CarbonylContact C-O 3.52Å; C21-T36 WeakPolarHBondContact CA-O 3.5Å; C21-I37 HydrophobicContact CB-CG1 4.24Å; C21-L103 HydrophobicContact CB-CB 4.07Å; C21-L103 HydrophobicContact CB-CD1 4.06Å; C21-C107 PolarHBondContact SG-SG 3.29Å
22S93.9Very high91.5Very high63 Ų6370.4 Ų70.444%0.44140%0.403SS..EExtended strand (participates in β ladder)trans-136.9154.5169.762.70000109.4A35 T36S22-A35 CarbonylContact O-C 3.55Å; S22-A35 WeakPolarHBondContact O-CA 3.45Å; S22-A35 WeakPolarHBondContact O-CB 3.29Å; S22-T36 PolarHBondContact N-O 3.37Å; S22-T36 PolarHBondContact O-N 3.4Å
23A95.5Very high91.7Very high21 Ų2167 Ų6717%0.17439%0.386CS..EExtended strand (participates in β ladder)trans-153.8149.9172.600000111.2L13 W33 Q34 A35 I99 L103L13-A23 HydrophobicContact CD1-CB 4.2Å; A23-W33 HydrophobicContact CB-CE3 4.12Å; A23-Q34 CarbonylContact C-O 3.55Å; A23-Q34 VanDerWaalsContact CA-O 3.25Å; A23-Q34 WeakPolarHBondContact CA-O 3.44Å; A23-A35 HydrophobicContact CB-CB 3.69Å; A23-I99 HydrophobicContact CB-CG2 4.43Å; A23-L103 HydrophobicContact CB-CD1 3.99Å
24G94.4Very high92Very high20 Ų2071.1 Ų71.121%0.20640%0.404CS..EExtended strand (participates in β ladder)trans-164.9164.6176.500000112.2W33 Q34G24-W33 CarbonylContact O-C 3.46Å; G24-W33 WeakPolarHBondContact O-CA 3.33Å; G24-W33 WeakPolarHBondContact O-CB 3.42Å; G24-Q34 PolarHBondContact N-O 3.37Å; G24-Q34 PolarHBondContact O-N 3.24Å
25P95.6Very high92.3Very high46 Ų4666.9 Ų66.930%0.29938%0.375SS..EExtended strand (participates in β ladder)trans-64.5145.2179.328.5-35.3000112.2L10 L30 V32L10-P25 HydrophobicContact CD2-CG 4.01Å; P25-L30 HydrophobicContact CB-CD2 3.98Å; P25-L30 HydrophobicContact CG-CD2 4.03Å; P25-V32 CarbonylContact C-O 3.33Å; P25-V32 WeakPolarHBondContact CA-O 3.39Å
26C91.7Very high92.6Very high40 Ų4063 Ų6327%0.2735%0.352SS..EExtended strand (participates in β ladder)trans-82.7119.8167.6-64.40000108.5D28 D29 V32C26-D28 PolarHBondContact O-N 2.65Å; C26-D29 PolarHBondContact O-N 2.75Å; C26-V32 HydrophobicContact CB-CB 4.44Å; C26-V32 HydrophobicContact CB-CG1 4.08Å; C26-V32 PolarHBondContact N-O 2.89Å
27E86.7Confident92.9Very high189 Ų18957.1 Ų57.188%0.88332%0.32SS*.THydrogen-bonded Turntrans52.2-131.1176.9-55.2177.7177.800111.5
28D86.3Confident93.4Very high166 Ų16657.2 Ų57.289%0.88832%0.315SS*.THydrogen-bonded Turntrans-93.7-2.3-176.7-62.6-40.3000113.6C26 L30C26-D28 PolarHBondContact O-N 2.65Å; D28-L30 PolarHBondContact O-N 3.4Å
29D93.2Very high93.9Very high80 Ų8057 Ų5743%0.42832%0.315SS..EExtended strand (participates in β ladder)trans-94.6100.7-179.4-167.8-8.4000112.2C26 F31 V32C26-D29 PolarHBondContact O-N 2.75Å; D29-F31 PolarHBondContact O-N 2.9Å; D29-F31 VanDerWaalsContact O-N 3.12Å; D29-F31 WeakPolarHBondContact OD1-CB 3.4Å; D29-F31 PolarHBondContact OD1-N 3.19Å; D29-V32 HydrophobicContact CB-CB 4.43Å; D29-V32 HydrophobicContact CB-CG2 4.27Å; D29-V32 PolarHBondContact O-N 2.97Å; D29-V32 WeakPolarHBondContact OD2-CG2 3.45Å
30L94.1Very high94.4Very high52 Ų5252.2 Ų52.227%0.27229%0.285SS..EExtended strand (participates in β ladder)trans-63.3-15.6176.5-69.6173.2000113.9L3 I6 L10 P25 D28 W33L3-L30 HydrophobicContact CD1-CB 3.88Å; L3-L30 HydrophobicContact CD1-CD1 3.52Å; L3-L30 HydrophobicContact CD1-CG 4.35Å; I6-L30 HydrophobicContact CG2-CB 4.45Å; I6-L30 VanDerWaalsContact CG2-O 3.29Å; I6-L30 WeakPolarHBondContact CG2-O 3.18Å; L10-L30 HydrophobicContact CD2-CD2 4.27Å; P25-L30 HydrophobicContact CB-CD2 3.98Å; P25-L30 HydrophobicContact CG-CD2 4.03Å; D28-L30 PolarHBondContact O-N 3.4Å; L30-W33 PolarHBondContact O-NE1 3.46Å
31F96.7Very high94.7Very high58 Ų5850.3 Ų50.325%0.25429%0.286SS..EExtended strand (participates in β ladder)trans-88.5-1.2175.9-71-99.3000113.5A2 L3 I6 D29 F56A2-F31 HydrophobicContact CB-CE1 3.88Å; A2-F31 HydrophobicContact CB-CZ 4.1Å; L3-F31 HydrophobicContact CD1-CE2 4.18Å; I6-F31 HydrophobicContact CD1-CD1 3.81Å; I6-F31 HydrophobicContact CD1-CE1 3.77Å; I6-F31 HydrophobicContact CD1-CG 4.29Å; I6-F31 HydrophobicContact CD1-CZ 4.23Å; D29-F31 PolarHBondContact O-N 2.9Å; D29-F31 VanDerWaalsContact O-N 3.12Å; D29-F31 WeakPolarHBondContact OD1-CB 3.4Å; D29-F31 PolarHBondContact OD1-N 3.19Å; F31-F56 HydrophobicContact CB-CB 4.36Å; F31-F56 HydrophobicContact CD1-CB 3.82Å; F31-F56 HydrophobicContact CG-CB 4.48Å; F31-F56 WeakPolarHBondContact O-CD2 3.17Å; F31-F56 PolarHBondContact O-N 3.07Å
32V97.9Very high94.7Very high27 Ų2757.6 Ų57.616%0.16432%0.324CS..EExtended strand (participates in β ladder)trans-124.7113.5176.1-175.30000108.6P25 C26 D29 I54 L55P25-V32 CarbonylContact C-O 3.33Å; P25-V32 WeakPolarHBondContact CA-O 3.39Å; C26-V32 HydrophobicContact CB-CB 4.44Å; C26-V32 HydrophobicContact CB-CG1 4.08Å; C26-V32 PolarHBondContact N-O 2.89Å; D29-V32 HydrophobicContact CB-CB 4.43Å; D29-V32 HydrophobicContact CB-CG2 4.27Å; D29-V32 PolarHBondContact O-N 2.97Å; D29-V32 WeakPolarHBondContact OD2-CG2 3.45Å; V32-I54 WeakPolarHBondContact CA-O 3.21Å; V32-L55 HydrophobicContact CB-CD2 4.16Å; V32-L55 HydrophobicContact CG1-CD2 3.86Å; V32-L55 HydrophobicContact CG2-CD2 3.63Å
33W97.8Very high94.8Very high0 Ų055.1 Ų55.10%031%0.307CS..EExtended strand (participates in β ladder)trans-114.2152176.3-69.916.9000111.4I6 E9 L10 L13 A23 G24 L30 I54 F56 I99I6-W33 HydrophobicContact CG2-CZ2 3.5Å; E9-W33 HydrophobicContact CB-CH2 4.26Å; L10-W33 HydrophobicContact CB-CH2 3.82Å; L10-W33 HydrophobicContact CB-CZ2 3.71Å; L10-W33 HydrophobicContact CD1-CH2 4.23Å; L10-W33 HydrophobicContact CD1-CZ2 4.14Å; L10-W33 HydrophobicContact CG-CZ2 4.37Å; L13-W33 HydrophobicContact CD1-CE3 4.32Å; L13-W33 HydrophobicContact CD1-CH2 4.04Å; L13-W33 HydrophobicContact CD1-CZ3 3.4Å; L13-W33 VanDerWaalsContact CD1-CZ3 3.4Å; A23-W33 HydrophobicContact CB-CE3 4.12Å; G24-W33 CarbonylContact O-C 3.46Å; G24-W33 WeakPolarHBondContact O-CA 3.33Å; G24-W33 WeakPolarHBondContact O-CB 3.42Å; L30-W33 PolarHBondContact O-NE1 3.46Å; W33-I54 HydrophobicContact CB-CB 4.09Å; W33-I54 PolarHBondContact N-O 3.03Å; W33-I54 PolarHBondContact O-N 3.38Å; W33-F56 HydrophobicContact CB-CE2 4.1Å; W33-F56 AromaticContact CD1-CE2 3.58Å; W33-F56 AromaticContact CD2-CE2 3.52Å; W33-F56 HydrophobicContact CD2-CE2 3.52Å; W33-F56 AromaticContact CD2-CZ 3.69Å; W33-F56 HydrophobicContact CD2-CZ 3.69Å; W33-F56 AromaticContact CE2-CE2 3.66Å; W33-F56 AromaticContact CE2-CZ 3.82Å; W33-F56 HydrophobicContact CE3-CE2 4.08Å; W33-F56 AromaticContact CE3-CZ 3.79Å; W33-F56 HydrophobicContact CE3-CZ 3.79Å; W33-F56 AromaticContact CG-CE2 3.52Å; W33-F56 HydrophobicContact CG-CE2 3.52Å; W33-F56 HydrophobicContact CG-CZ 4.16Å; W33-F56 HydrophobicContact CH2-CZ 4.19Å; W33-F56 HydrophobicContact CZ2-CE2 4.34Å; W33-F56 HydrophobicContact CZ2-CZ 4.1Å; W33-F56 HydrophobicContact CZ3-CZ 4.01Å; W33-F56 AromaticContact NE1-CE2 3.66Å; W33-I99 HydrophobicContact CE3-CG1 4.48Å; W33-I99 HydrophobicContact CE3-CG2 4.28Å; W33-I99 HydrophobicContact CZ3-CB 4.19Å; W33-I99 HydrophobicContact CZ3-CG1 4.03Å; W33-I99 HydrophobicContact CZ3-CG2 4.08Å
34Q97.5Very high94.9Very high98 Ų9854.4 Ų54.446%0.45830%0.301SS..EExtended strand (participates in β ladder)trans-104.6138.1162.9-176165.67.300108.6A23 G24 S51 L52A23-Q34 CarbonylContact C-O 3.55Å; A23-Q34 VanDerWaalsContact CA-O 3.25Å; A23-Q34 WeakPolarHBondContact CA-O 3.44Å; G24-Q34 PolarHBondContact N-O 3.37Å; G24-Q34 PolarHBondContact O-N 3.24Å; Q34-S51 PolarHBondContact NE2-OG 3.38Å; Q34-L52 WeakPolarHBondContact CA-O 3.44Å
35A97.3Very high95.1Very high1 Ų153.5 Ų53.51%0.00829%0.291CS..EExtended strand (participates in β ladder)trans-124.2153.7172.500000110.4S22 A23 S51 L52 I54 L103S22-A35 CarbonylContact O-C 3.55Å; S22-A35 WeakPolarHBondContact O-CA 3.45Å; S22-A35 WeakPolarHBondContact O-CB 3.29Å; A23-A35 HydrophobicContact CB-CB 3.69Å; A35-S51 CarbonylContact O-C 3.56Å; A35-S51 WeakPolarHBondContact O-CA 3.39Å; A35-L52 HydrophobicContact CB-CB 4.33Å; A35-L52 PolarHBondContact N-O 3.3Å; A35-L52 PolarHBondContact O-N 3.07Å; A35-I54 HydrophobicContact CB-CD1 3.8Å; A35-I54 HydrophobicContact CB-CG1 4.44Å; A35-L103 HydrophobicContact CB-CD1 4.34Å; A35-L103 HydrophobicContact CB-CD2 3.72Å
36T96.3Very high95.1Very high33 Ų3356.2 Ų56.220%0.20230%0.299CS..EExtended strand (participates in β ladder)trans-123.5133.5173.7-61.50000108.4C21 S22 V49 F50C21-T36 CarbonylContact C-O 3.52Å; C21-T36 WeakPolarHBondContact CA-O 3.5Å; S22-T36 PolarHBondContact N-O 3.37Å; S22-T36 PolarHBondContact O-N 3.4Å; T36-V49 HydrophobicContact CG2-CG1 3.35Å; T36-F50 CarbonylContact C-O 3.3Å; T36-F50 VanDerWaalsContact CA-O 3.32Å; T36-F50 WeakPolarHBondContact CA-O 3.41Å
37I96.8Very high95.3Very high0 Ų056.5 Ų56.50%031%0.31CS..EExtended strand (participates in β ladder)trans-118.3125.1171.3-71.5175.1000107.6C21 F50 L52 L103 I106 C107 L110C21-I37 HydrophobicContact CB-CG1 4.24Å; I37-F50 PolarHBondContact N-O 3.12Å; I37-F50 PolarHBondContact O-N 3.49Å; I37-L52 HydrophobicContact CB-CD1 4.09Å; I37-L52 HydrophobicContact CD1-CD1 3.74Å; I37-L52 HydrophobicContact CD1-CD2 4.16Å; I37-L52 HydrophobicContact CG1-CD1 3.82Å; I37-L103 HydrophobicContact CD1-CD2 4.11Å; I37-L103 HydrophobicContact CG1-CD2 4.31Å; I37-I106 HydrophobicContact CD1-CB 3.86Å; I37-I106 HydrophobicContact CD1-CG2 3.52Å; I37-C107 WeakPolarHBondContact CG2-SG 3.43Å; I37-L110 HydrophobicContact CG2-CD1 4Å
38M96.7Very high95.8Very high80 Ų8047.5 Ų47.539%0.39427%0.268SS..EExtended strand (participates in β ladder)trans-75.3136.7168.5-53.7-61-6400108.8Q20 P40 V49Q20-M38 HydrophobicContact CB-CB 3.94Å; Q20-M38 HydrophobicContact CB-CG 4.29Å; Q20-M38 HydrophobicContact CG-CB 4.16Å; Q20-M38 WeakPolarHBondContact O-CG 3.46Å; Q20-M38 PolarHBondContact O-N 2.99Å; M38-P40 WeakPolarHBondContact O-CD 3.38Å; M38-V49 HydrophobicContact CE-CG2 3.85Å; M38-V49 HydrophobicContact SD-CG1 4.38Å; M38-V49 HydrophobicContact SD-CG2 4Å
39G96.6Very high96.4Very high7 Ų742.1 Ų42.17%0.07224%0.241CC..PPolyproline II helixtrans-56.5122.2173.400000111.3Y45 G48G39-Y45 VanDerWaalsContact CA-O 3.25Å; G39-Y45 WeakPolarHBondContact CA-O 3.34Å; G39-G48 PolarHBondContact N-O 3.29Å
40P96Very high96.6Very high10 Ų1038.3 Ų38.37%0.06522%0.22CC..PPolyproline II helixtrans-58.3145.9-178-25.834.7000112.2M38 S43 E46 L110 T111M38-P40 WeakPolarHBondContact O-CD 3.38Å; P40-S43 WeakPolarHBondContact O-CB 3.27Å; P40-S43 PolarHBondContact O-OG 2.82Å; P40-E46 WeakPolarHBondContact O-CA 3.18Å; P40-E46 WeakPolarHBondContact O-CB 3.33Å; P40-L110 HydrophobicContact CG-CB 4.18Å; P40-T111 HydrophobicContact CB-CG2 3.44Å; P40-T111 VanDerWaalsContact CB-CG2 3.44Å; P40-T111 HydrophobicContact CG-CG2 3.74Å
41A94.4Very high96.7Very high55 Ų5537.2 Ų37.246%0.45522%0.217SC..THydrogen-bonded Turntrans-62.2153.8172.100000111.2S43A41-S43 PolarHBondContact O-N 2.84Å; A41-S43 VanDerWaalsContact O-N 3.16Å
42D93.9Very high96.8Very high164 Ų16434.5 Ų34.588%0.87721%0.205SC*.THydrogen-bonded Turntrans58.824.5-178.4-58.9-52.7000113.4E46D42-E46 PolarHBondContact N-OE2 2.84Å
43S96.1Very high96.8Very high10 Ų1037 Ų377%0.0721%0.214CC..SBendtrans-122.7159.4177.586.80000110.7P40 A41 Y45 E46P40-S43 WeakPolarHBondContact O-CB 3.27Å; P40-S43 PolarHBondContact O-OG 2.82Å; A41-S43 PolarHBondContact O-N 2.84Å; A41-S43 VanDerWaalsContact O-N 3.16Å; S43-Y45 PolarHBondContact O-N 3.48Å; S43-Y45 WeakPolarHBondContact OG-CB 3.26Å; S43-Y45 PolarHBondContact OG-N 3.43Å; S43-Y45 VanDerWaalsContact OG-N 3.13Å; S43-E46 WeakPolarHBondContact O-CB 3.4Å; S43-E46 PolarHBondContact O-N 3.33Å; S43-E46 VanDerWaalsContact O-N 3.14Å; S43-E46 PolarHBondContact OG-N 2.79Å
44P97.6Very high96.8Very high7 Ų737 Ų375%0.04521%0.214CC..THydrogen-bonded Turntrans-67.5-3.6173.230.9-36.3000113.3Y134 D135 A138 R139 T142P44-Y134 HydrophobicContact CG-CE1 4.31Å; P44-D135 HydrophobicContact CB-CB 4.34Å; P44-A138 HydrophobicContact CB-CB 3.59Å; P44-A138 HydrophobicContact CG-CB 3.8Å; P44-R139 HydrophobicContact CB-CG 3.75Å; P44-R139 WeakPolarHBondContact O-CA 3.4Å; P44-R139 WeakPolarHBondContact O-CG 3.24Å; P44-T142 PolarHBondContact O-OG1 3.27Å
45Y97.9Very high96.9Very high0 Ų035.1 Ų35.10%021%0.206CC..THydrogen-bonded Turntrans-96.8-8.9177.2-51.5-62.9000112.9G39 S43 G47 G48 F50 I73 Y74 H75 L110 Y134 A138 T142G39-Y45 VanDerWaalsContact CA-O 3.25Å; G39-Y45 WeakPolarHBondContact CA-O 3.34Å; S43-Y45 PolarHBondContact O-N 3.48Å; S43-Y45 WeakPolarHBondContact OG-CB 3.26Å; S43-Y45 PolarHBondContact OG-N 3.43Å; S43-Y45 VanDerWaalsContact OG-N 3.13Å; Y45-G47 PolarHBondContact O-N 3.13Å; Y45-G48 PolarHBondContact O-N 2.94Å; Y45-F50 HydrophobicContact CD1-CE1 4.49Å; Y45-F50 AromaticContact CD1-CZ 3.84Å; Y45-F50 HydrophobicContact CD1-CZ 3.84Å; Y45-F50 HydrophobicContact CG-CZ 4.23Å; Y45-I73 HydrophobicContact CD1-CD1 3.81Å; Y45-I73 HydrophobicContact CD1-CG1 3.98Å; Y45-I73 HydrophobicContact CE1-CD1 3.64Å; Y45-I73 HydrophobicContact CE1-CG1 3.53Å; Y45-I73 HydrophobicContact CG-CD1 4.48Å; Y45-Y74 PolarHBondContact OH-O 3.44Å; Y45-H75 AromaticContact CE2-CD2 3.94Å; Y45-H75 AromaticContact CZ-CD2 3.79Å; Y45-H75 PolarHBondContact OH-CD2 2.81Å; Y45-L110 HydrophobicContact CD2-CB 3.9Å; Y45-L110 HydrophobicContact CD2-CD2 4.45Å; Y45-L110 WeakPolarHBondContact CD2-O 3.48Å; Y45-L110 HydrophobicContact CE2-CB 4.2Å; Y45-L110 HydrophobicContact CE2-CD2 4.34Å; Y45-L110 WeakPolarHBondContact CE2-O 3.33Å; Y45-Y134 PolarHBondContact OH-OH 3.15Å; Y45-A138 HydrophobicContact CE1-CB 4.11Å; Y45-T142 WeakPolarHBondContact CA-OG1 3.37Å; Y45-T142 WeakPolarHBondContact O-CG2 3.37Å
46E96.7Very high96.9Very high103 Ų10335.7 Ų35.748%0.48121%0.209SC..THydrogen-bonded Turntrans-48.9133.6-176.8-174.4173.216200112.4P40 D42 S43 G48 M147P40-E46 WeakPolarHBondContact O-CA 3.18Å; P40-E46 WeakPolarHBondContact O-CB 3.33Å; D42-E46 PolarHBondContact N-OE2 2.84Å; S43-E46 WeakPolarHBondContact O-CB 3.4Å; S43-E46 PolarHBondContact O-N 3.33Å; S43-E46 VanDerWaalsContact O-N 3.14Å; S43-E46 PolarHBondContact OG-N 2.79Å; E46-G48 PolarHBondContact O-N 3.41Å; E46-M147 WeakPolarHBondContact O-CE 3.19Å
47G95.4Very high96.9Very high47 Ų4735.7 Ų35.749%0.48521%0.209SC..THydrogen-bonded Turntrans78-7.5-177.700000115.1Y45Y45-G47 PolarHBondContact O-N 3.13Å
48G97.4Very high96.8Very high0 Ų041.8 Ų41.80%025%0.247CC..  trans-75.9152.4171.800000113.3G39 Y45 E46G39-G48 PolarHBondContact N-O 3.29Å; Y45-G48 PolarHBondContact O-N 2.94Å; E46-G48 PolarHBondContact O-N 3.41Å
49V97.3Very high96.8Very high53 Ų5340.4 Ų40.432%0.32124%0.241SC..EExtended strand (participates in β ladder)trans-117.8108.5172.7-174.50000108.2T36 M38 A146T36-V49 HydrophobicContact CG2-CG1 3.35Å; M38-V49 HydrophobicContact CE-CG2 3.85Å; M38-V49 HydrophobicContact SD-CG1 4.38Å; M38-V49 HydrophobicContact SD-CG2 4Å; V49-A146 PolarHBondContact N-O 3.36Å
50F97.9Very high96.9Very high0 Ų040.2 Ų40.20%024%0.238CC..EExtended strand (participates in β ladder)trans-101.2117.5-176.2-60.2-86.9000110.3T36 I37 Y45 L52 F69 T71 I73 T142 A146T36-F50 CarbonylContact C-O 3.3Å; T36-F50 VanDerWaalsContact CA-O 3.32Å; T36-F50 WeakPolarHBondContact CA-O 3.41Å; I37-F50 PolarHBondContact N-O 3.12Å; I37-F50 PolarHBondContact O-N 3.49Å; Y45-F50 HydrophobicContact CD1-CE1 4.49Å; Y45-F50 AromaticContact CD1-CZ 3.84Å; Y45-F50 HydrophobicContact CD1-CZ 3.84Å; Y45-F50 HydrophobicContact CG-CZ 4.23Å; F50-L52 HydrophobicContact CB-CD1 4.49Å; F50-L52 WeakPolarHBondContact O-CD1 3.49Å; F50-F69 HydrophobicContact CB-CD1 4.15Å; F50-F69 HydrophobicContact CB-CE1 3.75Å; F50-F69 HydrophobicContact CD1-CD1 4.35Å; F50-F69 HydrophobicContact CD1-CE1 4.13Å; F50-F69 HydrophobicContact CG-CE1 4.09Å; F50-T71 HydrophobicContact CD1-CG2 3.77Å; F50-T71 HydrophobicContact CE1-CG2 4.31Å; F50-I73 HydrophobicContact CD1-CB 4.34Å; F50-I73 HydrophobicContact CD1-CD1 3.98Å; F50-I73 HydrophobicContact CD1-CG1 4.39Å; F50-I73 HydrophobicContact CE1-CB 4.09Å; F50-I73 HydrophobicContact CE1-CD1 3.67Å; F50-I73 HydrophobicContact CE1-CG1 3.83Å; F50-I73 HydrophobicContact CZ-CD1 4.15Å; F50-T142 HydrophobicContact CZ-CG2 4.09Å; F50-A146 HydrophobicContact CD1-CB 3.93Å; F50-A146 HydrophobicContact CE1-CB 3.52Å; F50-A146 HydrophobicContact CE2-CB 4.23Å; F50-A146 HydrophobicContact CG-CB 4.45Å; F50-A146 HydrophobicContact CZ-CB 3.69Å
51S97.6Very high96.9Very high29 Ų2940.2 Ų40.220%0.20324%0.238CC..EExtended strand (participates in β ladder)trans-83.7135.4171.7-74.20000110.6Q34 A35 M70 T71Q34-S51 PolarHBondContact NE2-OG 3.38Å; A35-S51 CarbonylContact O-C 3.56Å; A35-S51 WeakPolarHBondContact O-CA 3.39Å; S51-M70 WeakPolarHBondContact O-CB 3.37Å; S51-M70 PolarHBondContact O-N 3.43Å; S51-T71 PolarHBondContact N-OG1 3.44Å; S51-T71 PolarHBondContact O-N 2.89Å; S51-T71 VanDerWaalsContact O-N 3.16Å
52L98.2Very high97Very high0 Ų043.9 Ų43.90%024%0.244CC..EExtended strand (participates in β ladder)trans-126151.4174.9-61.690000109.9Q34 A35 I37 F50 V67 S68 F69 I84 I106Q34-L52 WeakPolarHBondContact CA-O 3.44Å; A35-L52 HydrophobicContact CB-CB 4.33Å; A35-L52 PolarHBondContact N-O 3.3Å; A35-L52 PolarHBondContact O-N 3.07Å; I37-L52 HydrophobicContact CB-CD1 4.09Å; I37-L52 HydrophobicContact CD1-CD1 3.74Å; I37-L52 HydrophobicContact CD1-CD2 4.16Å; I37-L52 HydrophobicContact CG1-CD1 3.82Å; F50-L52 HydrophobicContact CB-CD1 4.49Å; F50-L52 WeakPolarHBondContact O-CD1 3.49Å; L52-V67 HydrophobicContact CB-CG1 4.48Å; L52-V67 HydrophobicContact CD2-CG1 3.85Å; L52-S68 CarbonylContact C-O 3.59Å; L52-S68 VanDerWaalsContact CA-O 3.29Å; L52-S68 WeakPolarHBondContact CA-O 3.46Å; L52-F69 HydrophobicContact CD1-CE1 4.31Å; L52-F69 HydrophobicContact CD1-CZ 4.47Å; L52-F69 HydrophobicContact CD2-CD2 3.86Å; L52-F69 HydrophobicContact CD2-CE1 4.41Å; L52-F69 HydrophobicContact CD2-CE2 3.64Å; L52-F69 HydrophobicContact CD2-CG 4.32Å; L52-F69 HydrophobicContact CD2-CZ 3.94Å; L52-F69 HydrophobicContact CG-CD1 4.24Å; L52-F69 HydrophobicContact CG-CD2 4.26Å; L52-F69 HydrophobicContact CG-CE1 4.32Å; L52-F69 HydrophobicContact CG-CE2 4.32Å; L52-F69 HydrophobicContact CG-CG 4.21Å; L52-F69 HydrophobicContact CG-CZ 4.35Å; L52-I84 HydrophobicContact CD2-CD1 4.18Å; L52-I106 HydrophobicContact CD2-CD1 4Å; L52-I106 HydrophobicContact CD2-CG2 4.32Å
53K97.9Very high97.1Very high80 Ų8041.6 Ų41.635%0.34823%0.226SC..EExtended strand (participates in β ladder)trans-109.7134.9171.1-174.5172.8-173.7171.40109.5V67 S68 M70K53-V67 WeakPolarHBondContact O-CA 3.45Å; K53-S68 PolarHBondContact N-O 2.85Å; K53-S68 PolarHBondContact O-N 3.02Å; K53-M70 HydrophobicContact CB-CG 3.88Å; K53-M70 HydrophobicContact CB-SD 3.71Å; K53-M70 HydrophobicContact CD-SD 4.22Å
54I98.2Very high97.2Very high0 Ų043 Ų430%024%0.235CC..EExtended strand (participates in β ladder)trans-121.3124.2179.3-55.5174.9000107.6V32 W33 A35 F56 P65 K66 V67 I99V32-I54 WeakPolarHBondContact CA-O 3.21Å; W33-I54 HydrophobicContact CB-CB 4.09Å; W33-I54 PolarHBondContact N-O 3.03Å; W33-I54 PolarHBondContact O-N 3.38Å; A35-I54 HydrophobicContact CB-CD1 3.8Å; A35-I54 HydrophobicContact CB-CG1 4.44Å; I54-F56 HydrophobicContact CG2-CD2 4.36Å; I54-F56 HydrophobicContact CG2-CE1 4.42Å; I54-F56 HydrophobicContact CG2-CE2 3.83Å; I54-F56 HydrophobicContact CG2-CZ 3.89Å; I54-P65 HydrophobicContact CG2-CB 3.86Å; I54-K66 CarbonylContact C-O 3.59Å; I54-K66 WeakPolarHBondContact CA-O 3.48Å; I54-V67 HydrophobicContact CG1-CG1 4.22Å; I54-V67 HydrophobicContact CG1-CG2 4.2Å; I54-V67 HydrophobicContact CG2-CG2 4.33Å; I54-I99 HydrophobicContact CD1-CG2 3.79Å; I54-I99 HydrophobicContact CG2-CD1 3.97Å
55L97.9Very high97.2Very high59 Ų5942.8 Ų42.831%0.30923%0.234SC..EExtended strand (participates in β ladder)trans-116.4117.4176.8-66.1172.4000109.3V32 P65 K66V32-L55 HydrophobicContact CB-CD2 4.16Å; V32-L55 HydrophobicContact CG1-CD2 3.86Å; V32-L55 HydrophobicContact CG2-CD2 3.63Å; L55-P65 CarbonylContact O-C 3.56Å; L55-P65 WeakPolarHBondContact O-CA 3.38Å; L55-K66 HydrophobicContact CB-CB 4.25Å; L55-K66 PolarHBondContact N-O 2.85Å; L55-K66 PolarHBondContact O-N 2.69Å
56F97.9Very high97.2Very high12 Ų1249.5 Ų49.55%0.05326%0.263CS..  trans-84.6131.6177.6-62-92000110.1I6 F31 W33 I54 Y60 P65 I99I6-F56 HydrophobicContact CD1-CB 3.72Å; I6-F56 HydrophobicContact CD1-CD1 3.98Å; I6-F56 HydrophobicContact CD1-CD2 4.24Å; I6-F56 HydrophobicContact CD1-CG 3.72Å; I6-F56 HydrophobicContact CG1-CD1 3.87Å; I6-F56 HydrophobicContact CG1-CE1 4.15Å; I6-F56 HydrophobicContact CG1-CG 4.1Å; F31-F56 HydrophobicContact CB-CB 4.36Å; F31-F56 HydrophobicContact CD1-CB 3.82Å; F31-F56 HydrophobicContact CG-CB 4.48Å; F31-F56 WeakPolarHBondContact O-CD2 3.17Å; F31-F56 PolarHBondContact O-N 3.07Å; W33-F56 HydrophobicContact CB-CE2 4.1Å; W33-F56 AromaticContact CD1-CE2 3.58Å; W33-F56 AromaticContact CD2-CE2 3.52Å; W33-F56 HydrophobicContact CD2-CE2 3.52Å; W33-F56 AromaticContact CD2-CZ 3.69Å; W33-F56 HydrophobicContact CD2-CZ 3.69Å; W33-F56 AromaticContact CE2-CE2 3.66Å; W33-F56 AromaticContact CE2-CZ 3.82Å; W33-F56 HydrophobicContact CE3-CE2 4.08Å; W33-F56 AromaticContact CE3-CZ 3.79Å; W33-F56 HydrophobicContact CE3-CZ 3.79Å; W33-F56 AromaticContact CG-CE2 3.52Å; W33-F56 HydrophobicContact CG-CE2 3.52Å; W33-F56 HydrophobicContact CG-CZ 4.16Å; W33-F56 HydrophobicContact CH2-CZ 4.19Å; W33-F56 HydrophobicContact CZ2-CE2 4.34Å; W33-F56 HydrophobicContact CZ2-CZ 4.1Å; W33-F56 HydrophobicContact CZ3-CZ 4.01Å; W33-F56 AromaticContact NE1-CE2 3.66Å; I54-F56 HydrophobicContact CG2-CD2 4.36Å; I54-F56 HydrophobicContact CG2-CE1 4.42Å; I54-F56 HydrophobicContact CG2-CE2 3.83Å; I54-F56 HydrophobicContact CG2-CZ 3.89Å; F56-Y60 AromaticContact CD1-CD1 3.91Å; F56-Y60 HydrophobicContact CD1-CD1 3.91Å; F56-Y60 AromaticContact CD1-CD2 3.83Å; F56-Y60 HydrophobicContact CD1-CD2 3.83Å; F56-Y60 AromaticContact CD1-CE1 3.97Å; F56-Y60 HydrophobicContact CD1-CE1 3.97Å; F56-Y60 AromaticContact CD1-CE2 3.92Å; F56-Y60 HydrophobicContact CD1-CE2 3.92Å; F56-Y60 AromaticContact CD1-CG 3.84Å; F56-Y60 HydrophobicContact CD1-CG 3.84Å; F56-Y60 HydrophobicContact CE1-CD1 4.42Å; F56-Y60 HydrophobicContact CE1-CE1 4.03Å; F56-Y60 HydrophobicContact CE1-CE2 4.17Å; F56-Y60 AromaticContact CE1-CZ 3.93Å; F56-P65 HydrophobicContact CD1-CB 4.26Å; F56-I99 HydrophobicContact CE1-CD1 3.62Å; F56-I99 HydrophobicContact CE1-CG1 3.71Å; F56-I99 HydrophobicContact CZ-CD1 3.82Å; F56-I99 HydrophobicContact CZ-CG1 3.71Å
57P96.8Very high97.2Very high34 Ų3445 Ų4522%0.22124%0.243CC..  trans-72.8158.9169.733.7-37.3000110.6D59 Y60 K63 P64P57-D59 WeakPolarHBondContact CB-OD1 3.33Å; P57-D59 PolarHBondContact O-N 3.1Å; P57-Y60 VanDerWaalsContact O-CB 3.3Å; P57-Y60 WeakPolarHBondContact O-CB 3.44Å; P57-Y60 PolarHBondContact O-N 3.41Å; P57-K63 HydrophobicContact CB-CB 4.34Å; P57-K63 HydrophobicContact CG-CB 3.74Å; P57-P64 WeakPolarHBondContact CD-O 3.42Å; P57-P64 WeakPolarHBondContact CG-O 3.4Å
58T95.5Very high97.4Very high127 Ų12743.9 Ų43.978%0.77923%0.227SC*.THydrogen-bonded Turntrans-64.6-22.4-179520000113.5A2A2-T58 WeakPolarHBondContact CB-O 3.42Å
59D95.8Very high97.4Very high52 Ų5244.2 Ų44.228%0.27823%0.229SC..THydrogen-bonded Turntrans-98.815.517659.2-3.7000113.4P57 F62 K63P57-D59 WeakPolarHBondContact CB-OD1 3.33Å; P57-D59 PolarHBondContact O-N 3.1Å; D59-F62 WeakPolarHBondContact O-CB 3.32Å; D59-F62 WeakPolarHBondContact O-CD2 3.42Å; D59-F62 PolarHBondContact O-N 3.24Å; D59-K63 WeakPolarHBondContact OD1-CB 3.14Å; D59-K63 WeakPolarHBondContact OD1-CD 3.49Å; D59-K63 WeakPolarHBondContact OD2-CD 3.45Å; D59-K63 WeakPolarHBondContact OD2-CE 3.32Å; D59-K63 WeakPolarHBondContact OD2-CG 3.25Å; D59-K63 IonicContact OD2-NZ 2.72Å; D59-K63 PolarHBondContact OD2-NZ 2.88Å
60Y97.5Very high97.4Very high2 Ų247.4 Ų47.41%0.00824%0.241CC..THydrogen-bonded Turntrans-54.6137170.5-172.9-100.3000111A2 R5 I6 E9 F56 P57 K63 P65 W93A2-Y60 WeakPolarHBondContact CA-O 3.4Å; A2-Y60 VanDerWaalsContact CB-O 3.26Å; A2-Y60 WeakPolarHBondContact CB-O 3.39Å; R5-Y60 HydrophobicContact CG-CD1 3.98Å; R5-Y60 HydrophobicContact CG-CE1 3.65Å; I6-Y60 HydrophobicContact CD1-CD1 4.41Å; I6-Y60 HydrophobicContact CG1-CD1 3.8Å; I6-Y60 HydrophobicContact CG1-CE1 4.17Å; E9-Y60 WeakPolarHBondContact OE1-CE1 3.46Å; E9-Y60 PolarHBondContact OE1-OH 2.87Å; E9-Y60 PolarHBondContact OE2-OH 2.85Å; F56-Y60 AromaticContact CD1-CD1 3.91Å; F56-Y60 HydrophobicContact CD1-CD1 3.91Å; F56-Y60 AromaticContact CD1-CD2 3.83Å; F56-Y60 HydrophobicContact CD1-CD2 3.83Å; F56-Y60 AromaticContact CD1-CE1 3.97Å; F56-Y60 HydrophobicContact CD1-CE1 3.97Å; F56-Y60 AromaticContact CD1-CE2 3.92Å; F56-Y60 HydrophobicContact CD1-CE2 3.92Å; F56-Y60 AromaticContact CD1-CG 3.84Å; F56-Y60 HydrophobicContact CD1-CG 3.84Å; F56-Y60 HydrophobicContact CE1-CD1 4.42Å; F56-Y60 HydrophobicContact CE1-CE1 4.03Å; F56-Y60 HydrophobicContact CE1-CE2 4.17Å; F56-Y60 AromaticContact CE1-CZ 3.93Å; P57-Y60 VanDerWaalsContact O-CB 3.3Å; P57-Y60 WeakPolarHBondContact O-CB 3.44Å; P57-Y60 PolarHBondContact O-N 3.41Å; Y60-K63 WeakPolarHBondContact CD2-O 3.35Å; Y60-P65 HydrophobicContact CE2-CG 4.34Å; Y60-W93 HydrophobicContact CD2-CZ2 4.22Å; Y60-W93 AromaticContact CE2-CH2 3.71Å; Y60-W93 HydrophobicContact CE2-CH2 3.71Å; Y60-W93 AromaticContact CE2-CZ2 3.47Å; Y60-W93 HydrophobicContact CE2-CZ2 3.47Å; Y60-W93 VanDerWaalsContact CE2-CZ2 3.47Å
61P96.4Very high97.4Very high10 Ų1048.3 Ų48.37%0.06525%0.247CC..THydrogen-bonded Turncis-94.615.16.639.2-37.2000114.8R5 K63 W93 P95R5-P61 HydrophobicContact CG-CB 4.37Å; R5-P61 HydrophobicContact CG-CG 4.15Å; P61-K63 VanDerWaalsContact C-N 3.3Å; P61-K63 PolarHBondContact O-N 2.94Å; P61-W93 HydrophobicContact CB-CZ2 4.44Å; P61-W93 PolarHBondContact O-NE1 3.3Å; P61-P95 HydrophobicContact CB-CB 4.29Å; P61-P95 HydrophobicContact CG-CB 4.08Å; P61-P95 WeakPolarHBondContact O-CA 3.14Å
62F96.4Very high97.4Very high133 Ų13352.5 Ų52.558%0.58326%0.262SS*.SBendtrans-70.8-27.7179.5-60.9-73.6000112.7M1 D59 P95M1-F62 HydrophobicContact SD-CE2 4.28Å; D59-F62 WeakPolarHBondContact O-CB 3.32Å; D59-F62 WeakPolarHBondContact O-CD2 3.42Å; D59-F62 PolarHBondContact O-N 3.24Å; F62-P95 HydrophobicContact CD1-CG 4.26Å
63K96.8Very high97.4Very high115 Ų11553 Ų5350%0.526%0.264SS..SBendtrans-111.4148.7165.9-70.8-170-175.7129.30111.4P57 D59 Y60 P61P57-K63 HydrophobicContact CB-CB 4.34Å; P57-K63 HydrophobicContact CG-CB 3.74Å; D59-K63 WeakPolarHBondContact OD1-CB 3.14Å; D59-K63 WeakPolarHBondContact OD1-CD 3.49Å; D59-K63 WeakPolarHBondContact OD2-CD 3.45Å; D59-K63 WeakPolarHBondContact OD2-CE 3.32Å; D59-K63 WeakPolarHBondContact OD2-CG 3.25Å; D59-K63 IonicContact OD2-NZ 2.72Å; D59-K63 PolarHBondContact OD2-NZ 2.88Å; Y60-K63 WeakPolarHBondContact CD2-O 3.35Å; P61-K63 VanDerWaalsContact C-N 3.3Å; P61-K63 PolarHBondContact O-N 2.94Å
64P97.3Very high97.4Very high40 Ų4051.1 Ų51.126%0.2626%0.255SS..  trans-64.8153.4177.124.8-32.1000112P57 W93P57-P64 WeakPolarHBondContact CD-O 3.42Å; P57-P64 WeakPolarHBondContact CG-O 3.4Å; P64-W93 HydrophobicContact CB-CB 3.9Å; P64-W93 HydrophobicContact CB-CD2 3.55Å; P64-W93 HydrophobicContact CB-CE3 3.87Å; P64-W93 HydrophobicContact CB-CG 3.54Å; P64-W93 HydrophobicContact CG-CB 4.12Å; P64-W93 HydrophobicContact CG-CG 4.07Å
65P97.5Very high97.4Very high3 Ų351.1 Ų51.12%0.01926%0.255CS..  trans-70.5148166.733.1-31.5000109.4I54 L55 F56 Y60 V67 W93 I99I54-P65 HydrophobicContact CG2-CB 3.86Å; L55-P65 CarbonylContact O-C 3.56Å; L55-P65 WeakPolarHBondContact O-CA 3.38Å; F56-P65 HydrophobicContact CD1-CB 4.26Å; Y60-P65 HydrophobicContact CE2-CG 4.34Å; P65-V67 HydrophobicContact CG-CG2 4.26Å; P65-V67 PolarHBondContact O-N 2.92Å; P65-W93 VanDerWaalsContact CD-CH2 3.49Å; P65-W93 HydrophobicContact CG-CH2 4.26Å; P65-W93 HydrophobicContact CG-CZ3 4.33Å; P65-I99 HydrophobicContact CB-CD1 4.27Å; P65-I99 HydrophobicContact CG-CD1 3.77Å
66K97.9Very high97.4Very high141 Ų14148.3 Ų48.361%0.61324%0.241SC*.EExtended strand (participates in β ladder)trans-84.5115.1169.2-178.2179.2-178.4-179.30108.4I54 L55I54-K66 CarbonylContact C-O 3.59Å; I54-K66 WeakPolarHBondContact CA-O 3.48Å; L55-K66 HydrophobicContact CB-CB 4.25Å; L55-K66 PolarHBondContact N-O 2.85Å; L55-K66 PolarHBondContact O-N 2.69Å
67V98.4Very high97.4Very high9 Ų947.8 Ų47.86%0.05524%0.238CC..EExtended strand (participates in β ladder)trans-110.4133.6178.3-1720000109.8L52 K53 I54 P65 I84 L89 V102 I106L52-V67 HydrophobicContact CB-CG1 4.48Å; L52-V67 HydrophobicContact CD2-CG1 3.85Å; K53-V67 WeakPolarHBondContact O-CA 3.45Å; I54-V67 HydrophobicContact CG1-CG1 4.22Å; I54-V67 HydrophobicContact CG1-CG2 4.2Å; I54-V67 HydrophobicContact CG2-CG2 4.33Å; P65-V67 HydrophobicContact CG-CG2 4.26Å; P65-V67 PolarHBondContact O-N 2.92Å; V67-I84 HydrophobicContact CB-CD1 4.34Å; V67-I84 HydrophobicContact CG1-CD1 3.93Å; V67-L89 HydrophobicContact CB-CD1 4.03Å; V67-L89 HydrophobicContact CB-CD2 4.44Å; V67-L89 HydrophobicContact CG2-CD1 4.36Å; V67-L89 HydrophobicContact CG2-CD2 3.87Å; V67-V102 HydrophobicContact CG2-CG1 4.1Å; V67-I106 HydrophobicContact CG1-CD1 3.87Å
68S98.1Very high97.4Very high22 Ų2246.2 Ų46.215%0.15423%0.228CC..EExtended strand (participates in β ladder)trans-143.6142.1176.355.40000112.2L52 K53 G82L52-S68 CarbonylContact C-O 3.59Å; L52-S68 VanDerWaalsContact CA-O 3.29Å; L52-S68 WeakPolarHBondContact CA-O 3.46Å; K53-S68 PolarHBondContact N-O 2.85Å; K53-S68 PolarHBondContact O-N 3.02Å; S68-G82 CarbonylContact C-O 3.59Å; S68-G82 WeakPolarHBondContact CA-O 3.46Å; S68-G82 WeakPolarHBondContact CB-O 3.33Å
69F98.3Very high97.4Very high8 Ų842 Ų424%0.03520%0.201CC..EExtended strand (participates in β ladder)trans-67131.8169.5-82.4-104.6000110.8F50 L52 I73 I78 G82 I84 I106 L110F50-F69 HydrophobicContact CB-CD1 4.15Å; F50-F69 HydrophobicContact CB-CE1 3.75Å; F50-F69 HydrophobicContact CD1-CD1 4.35Å; F50-F69 HydrophobicContact CD1-CE1 4.13Å; F50-F69 HydrophobicContact CG-CE1 4.09Å; L52-F69 HydrophobicContact CD1-CE1 4.31Å; L52-F69 HydrophobicContact CD1-CZ 4.47Å; L52-F69 HydrophobicContact CD2-CD2 3.86Å; L52-F69 HydrophobicContact CD2-CE1 4.41Å; L52-F69 HydrophobicContact CD2-CE2 3.64Å; L52-F69 HydrophobicContact CD2-CG 4.32Å; L52-F69 HydrophobicContact CD2-CZ 3.94Å; L52-F69 HydrophobicContact CG-CD1 4.24Å; L52-F69 HydrophobicContact CG-CD2 4.26Å; L52-F69 HydrophobicContact CG-CE1 4.32Å; L52-F69 HydrophobicContact CG-CE2 4.32Å; L52-F69 HydrophobicContact CG-CG 4.21Å; L52-F69 HydrophobicContact CG-CZ 4.35Å; F69-I73 HydrophobicContact CD1-CG2 4.04Å; F69-I73 HydrophobicContact CE1-CD1 4.08Å; F69-I73 HydrophobicContact CE1-CG2 4.41Å; F69-I73 HydrophobicContact CG-CG2 4.27Å; F69-I78 HydrophobicContact CB-CG2 4.33Å; F69-I78 HydrophobicContact CD2-CD1 3.88Å; F69-I78 HydrophobicContact CD2-CG1 4.33Å; F69-I78 HydrophobicContact CD2-CG2 3.87Å; F69-I78 HydrophobicContact CE1-CD1 4.31Å; F69-I78 HydrophobicContact CE2-CD1 3.39Å; F69-I78 HydrophobicContact CE2-CG1 4.13Å; F69-I78 HydrophobicContact CE2-CG2 4.49Å; F69-I78 HydrophobicContact CG-CG2 4.19Å; F69-I78 HydrophobicContact CZ-CD1 3.63Å; F69-G82 PolarHBondContact N-O 3.01Å; F69-G82 WeakPolarHBondContact O-CA 3.34Å; F69-I84 HydrophobicContact CD2-CD1 3.69Å; F69-I84 HydrophobicContact CD2-CG1 3.78Å; F69-I84 HydrophobicContact CE2-CD1 3.62Å; F69-I84 HydrophobicContact CE2-CG1 3.96Å; F69-I106 HydrophobicContact CE2-CG2 3.81Å; F69-I106 HydrophobicContact CZ-CG2 3.76Å; F69-L110 HydrophobicContact CZ-CD2 4.24Å
70M97.5Very high97.3Very high119 Ų11944.3 Ų44.359%0.58622%0.218SC*.SBendtrans-93.2-36.9168.2-59.9-60.3-62.300110.2S51 K53S51-M70 WeakPolarHBondContact O-CB 3.37Å; S51-M70 PolarHBondContact O-N 3.43Å; K53-M70 HydrophobicContact CB-CG 3.88Å; K53-M70 HydrophobicContact CB-SD 3.71Å; K53-M70 HydrophobicContact CD-SD 4.22Å
71T97.5Very high97.2Very high20 Ų2050.8 Ų50.812%0.12325%0.253CS..SBendtrans-74.3131.4171.3-59.60000110.1F50 S51 Y145 A146F50-T71 HydrophobicContact CD1-CG2 3.77Å; F50-T71 HydrophobicContact CE1-CG2 4.31Å; S51-T71 PolarHBondContact N-OG1 3.44Å; S51-T71 PolarHBondContact O-N 2.89Å; S51-T71 VanDerWaalsContact O-N 3.16Å; T71-Y145 VanDerWaalsContact CG2-O 3.29Å; T71-Y145 WeakPolarHBondContact CG2-O 3.14Å; T71-A146 HydrophobicContact CG2-CB 3.76Å
72K97.4Very high97.3Very high116 Ų11650.6 Ų50.650%0.50425%0.253SS..  trans-65.6137.4175.4-69.1-179.2179.81780110.2W141 Y145K72-W141 HydrophobicContact CB-CE3 4.22Å; K72-W141 HydrophobicContact CB-CZ3 4.05Å; K72-Y145 HydrophobicContact CB-CD1 4.3Å; K72-Y145 HydrophobicContact CB-CD2 3.9Å; K72-Y145 HydrophobicContact CB-CE2 4.41Å; K72-Y145 HydrophobicContact CB-CG 3.84Å; K72-Y145 HydrophobicContact CD-CD1 4.13Å; K72-Y145 HydrophobicContact CD-CE1 3.96Å; K72-Y145 HydrophobicContact CD-CE2 4.42Å; K72-Y145 HydrophobicContact CD-CG 4.45Å
73I98Very high97.3Very high11 Ų1146.5 Ų46.56%0.05624%0.241CC..  trans-142.9142.4-178.4-170.3171.4000110.4Y45 F50 F69 H75 I78 L110Y45-I73 HydrophobicContact CD1-CD1 3.81Å; Y45-I73 HydrophobicContact CD1-CG1 3.98Å; Y45-I73 HydrophobicContact CE1-CD1 3.64Å; Y45-I73 HydrophobicContact CE1-CG1 3.53Å; Y45-I73 HydrophobicContact CG-CD1 4.48Å; F50-I73 HydrophobicContact CD1-CB 4.34Å; F50-I73 HydrophobicContact CD1-CD1 3.98Å; F50-I73 HydrophobicContact CD1-CG1 4.39Å; F50-I73 HydrophobicContact CE1-CB 4.09Å; F50-I73 HydrophobicContact CE1-CD1 3.67Å; F50-I73 HydrophobicContact CE1-CG1 3.83Å; F50-I73 HydrophobicContact CZ-CD1 4.15Å; F69-I73 HydrophobicContact CD1-CG2 4.04Å; F69-I73 HydrophobicContact CE1-CD1 4.08Å; F69-I73 HydrophobicContact CE1-CG2 4.41Å; F69-I73 HydrophobicContact CG-CG2 4.27Å; I73-H75 HydrophobicContact CD1-CB 4.48Å; I73-H75 HydrophobicContact CG1-CB 4.29Å; I73-I78 HydrophobicContact CD1-CD1 4.14Å; I73-I78 HydrophobicContact CG2-CB 3.96Å; I73-I78 HydrophobicContact CG2-CD1 3.86Å; I73-I78 HydrophobicContact CG2-CG2 3.62Å; I73-L110 HydrophobicContact CD1-CD2 3.49Å; I73-L110 VanDerWaalsContact CD1-CD2 3.49Å
74Y97.9Very high97.3Very high40 Ų4041.6 Ų41.616%0.15722%0.22CC..  trans-95.9101.5173.4-166.4-105.4000109.1Y45 V123 Q126 Y134 L137 A138 W141Y45-Y74 PolarHBondContact OH-O 3.44Å; Y74-V123 HydrophobicContact CD1-CG1 4.05Å; Y74-V123 HydrophobicContact CD2-CG2 4.31Å; Y74-V123 HydrophobicContact CE1-CG1 3.68Å; Y74-V123 HydrophobicContact CE1-CG2 4.36Å; Y74-V123 HydrophobicContact CE2-CG1 4.38Å; Y74-V123 HydrophobicContact CE2-CG2 3.65Å; Y74-Q126 PolarHBondContact OH-OE1 3.15Å; Y74-Y134 HydrophobicContact CD1-CD2 4.14Å; Y74-Y134 HydrophobicContact CD1-CE2 4.09Å; Y74-Y134 AromaticContact CE1-CD2 3.87Å; Y74-Y134 HydrophobicContact CE1-CD2 3.87Å; Y74-Y134 HydrophobicContact CE1-CE2 4.2Å; Y74-L137 HydrophobicContact CD1-CB 4.15Å; Y74-L137 HydrophobicContact CE1-CB 4.04Å; Y74-L137 HydrophobicContact CE1-CD1 4.34Å; Y74-A138 HydrophobicContact CD1-CB 4.29Å; Y74-W141 HydrophobicContact CD2-CD2 4.38Å; Y74-W141 HydrophobicContact CD2-CZ2 4.2Å
75H98.3Very high97.2Very high1 Ų140 Ų401%0.00521%0.21CC..BIsolated β-bridgetrans-152.7141.5-173.4-172.3-81.2000111.4Y45 I73 N77 I78 L109 P113Y45-H75 AromaticContact CE2-CD2 3.94Å; Y45-H75 AromaticContact CZ-CD2 3.79Å; Y45-H75 PolarHBondContact OH-CD2 2.81Å; I73-H75 HydrophobicContact CD1-CB 4.48Å; I73-H75 HydrophobicContact CG1-CB 4.29Å; H75-N77 VanDerWaalsContact C-N 3.35Å; H75-N77 PolarHBondContact CE1-OD1 2.79Å; H75-N77 VanDerWaalsContact CE1-OD1 3.3Å; H75-N77 PolarHBondContact ND1-N 2.8Å; H75-N77 PolarHBondContact O-N 2.82Å; H75-I78 HydrophobicContact CB-CB 4.12Å; H75-I78 HydrophobicContact CB-CD1 3.98Å; H75-I78 HydrophobicContact CB-CG1 4.23Å; H75-I78 PolarHBondContact O-N 3.11Å; H75-L109 PolarHBondContact NE2-O 2.85Å; H75-P113 WeakPolarHBondContact NE2-CG 3.34Å
76P97.7Very high97.1Very high0 Ų040.8 Ų40.80%021%0.214CC..THydrogen-bonded Turntrans-58.5-39.9-179-26.935.2000114.6P113 P118 L119 C120 V123 A124 Y127 Y134P76-P113 HydrophobicContact CB-CB 4.46Å; P76-P113 HydrophobicContact CG-CB 3.85Å; P76-P118 HydrophobicContact CB-CB 4.45Å; P76-P118 WeakPolarHBondContact O-CA 3.37Å; P76-L119 PolarHBondContact O-N 3.38Å; P76-C120 PolarHBondContact O-N 3.1Å; P76-V123 HydrophobicContact CG-CG1 4.04Å; P76-A124 HydrophobicContact CB-CB 3.99Å; P76-Y127 HydrophobicContact CG-CD2 4.37Å; P76-Y127 HydrophobicContact CG-CG 4.26Å; P76-Y134 WeakPolarHBondContact CD-OH 3.15Å; P76-Y134 HydrophobicContact CG-CE2 4.18Å
77N98.2Very high96.9Very high0 Ų038.5 Ų38.50%021%0.208CC..THydrogen-bonded Turntrans-96.55.4-175.8-51.895.8000114.6H75 C85 L109 N114 D117 L119H75-N77 VanDerWaalsContact C-N 3.35Å; H75-N77 PolarHBondContact CE1-OD1 2.79Å; H75-N77 VanDerWaalsContact CE1-OD1 3.3Å; H75-N77 PolarHBondContact ND1-N 2.8Å; H75-N77 PolarHBondContact O-N 2.82Å; N77-C85 HydrophobicContact CB-CB 4.33Å; N77-C85 PolarHBondContact O-N 3.43Å; N77-L109 HydrophobicContact CB-CD1 4.11Å; N77-L109 HydrophobicContact CB-CD2 3.98Å; N77-L109 HydrophobicContact CB-CG 4.33Å; N77-N114 PolarHBondContact ND2-O 2.65Å; N77-N114 PolarHBondContact OD1-N 3.18Å; N77-N114 PolarHBondContact OD1-O 2.77Å; N77-D117 PolarHBondContact ND2-O 3.41Å; N77-L119 WeakPolarHBondContact O-CD1 3.43Å
78I98.2Very high96.8Very high2 Ų239.1 Ų39.11%0.0121%0.211CC..BIsolated β-bridgetrans-125.8123.1178.2-53.8162.7000108F69 I73 H75 S83 I84 L110 C120F69-I78 HydrophobicContact CB-CG2 4.33Å; F69-I78 HydrophobicContact CD2-CD1 3.88Å; F69-I78 HydrophobicContact CD2-CG1 4.33Å; F69-I78 HydrophobicContact CD2-CG2 3.87Å; F69-I78 HydrophobicContact CE1-CD1 4.31Å; F69-I78 HydrophobicContact CE2-CD1 3.39Å; F69-I78 HydrophobicContact CE2-CG1 4.13Å; F69-I78 HydrophobicContact CE2-CG2 4.49Å; F69-I78 HydrophobicContact CG-CG2 4.19Å; F69-I78 HydrophobicContact CZ-CD1 3.63Å; I73-I78 HydrophobicContact CD1-CD1 4.14Å; I73-I78 HydrophobicContact CG2-CB 3.96Å; I73-I78 HydrophobicContact CG2-CD1 3.86Å; I73-I78 HydrophobicContact CG2-CG2 3.62Å; H75-I78 HydrophobicContact CB-CB 4.12Å; H75-I78 HydrophobicContact CB-CD1 3.98Å; H75-I78 HydrophobicContact CB-CG1 4.23Å; H75-I78 PolarHBondContact O-N 3.11Å; I78-S83 WeakPolarHBondContact CA-O 3.32Å; I78-I84 HydrophobicContact CG1-CG1 4.46Å; I78-I84 HydrophobicContact CG1-CG2 4.45Å; I78-L110 HydrophobicContact CD1-CD2 3.86Å; I78-C120 PolarHBondContact O-SG 2.87Å; I78-C120 VanDerWaalsContact O-SG 3.33Å
79N95.3Very high96.6Very high38 Ų3839.1 Ų39.120%0.20321%0.209CC..  trans-84.6165.7-179.876.312.4000112.2N81 G82 S83 L119N79-N81 PolarHBondContact O-N 2.93Å; N79-N81 WeakPolarHBondContact OD1-CA 3.39Å; N79-N81 WeakPolarHBondContact OD1-CB 3.48Å; N79-N81 PolarHBondContact OD1-N 3.31Å; N79-N81 VanDerWaalsContact OD1-N 3.1Å; N79-G82 WeakPolarHBondContact O-CA 3.33Å; N79-G82 PolarHBondContact O-N 3.42Å; N79-G82 PolarHBondContact OD1-N 3.43Å; N79-G82 VanDerWaalsContact OD1-N 3.15Å; N79-S83 PolarHBondContact N-O 3.47Å; N79-S83 WeakPolarHBondContact ND2-CB 3.29Å; N79-S83 WeakPolarHBondContact OD1-CB 3.46Å; N79-S83 PolarHBondContact OD1-N 3.31Å; N79-S83 PolarHBondContact OD1-OG 3.31Å; N79-L119 HydrophobicContact CB-CB 4.1Å; N79-L119 HydrophobicContact CB-CD1 4.28Å
80P93.9Very high96.3Very high100 Ų10044.5 Ų44.565%0.64923%0.229SC*.THydrogen-bonded Turntrans-60-19.1179.6-27.736.7000115.3
81N95.2Very high96.1Very high139 Ų13942.3 Ų42.374%0.74324%0.237SC*.THydrogen-bonded Turntrans-86.65.4173.7-65.8-16.4000112.5N79 S83N79-N81 PolarHBondContact O-N 2.93Å; N79-N81 WeakPolarHBondContact OD1-CA 3.39Å; N79-N81 WeakPolarHBondContact OD1-CB 3.48Å; N79-N81 PolarHBondContact OD1-N 3.31Å; N79-N81 VanDerWaalsContact OD1-N 3.1Å; N81-S83 VanDerWaalsContact C-N 3.33Å; N81-S83 PolarHBondContact O-N 2.87Å
82G96.8Very high96Very high5 Ų547.5 Ų47.55%0.05226%0.26CS..  trans79.25.7178.300000115.5S68 F69 N79S68-G82 CarbonylContact C-O 3.59Å; S68-G82 WeakPolarHBondContact CA-O 3.46Å; S68-G82 WeakPolarHBondContact CB-O 3.33Å; F69-G82 PolarHBondContact N-O 3.01Å; F69-G82 WeakPolarHBondContact O-CA 3.34Å; N79-G82 WeakPolarHBondContact O-CA 3.33Å; N79-G82 PolarHBondContact O-N 3.42Å; N79-G82 PolarHBondContact OD1-N 3.43Å; N79-G82 VanDerWaalsContact OD1-N 3.15Å
83S97.2Very high96.1Very high48 Ų4843.3 Ų43.334%0.33624%0.241SC..BIsolated β-bridgetrans-69.6141.7176.6-52.30000110.3I78 N79 N81 L119I78-S83 WeakPolarHBondContact CA-O 3.32Å; N79-S83 PolarHBondContact N-O 3.47Å; N79-S83 WeakPolarHBondContact ND2-CB 3.29Å; N79-S83 WeakPolarHBondContact OD1-CB 3.46Å; N79-S83 PolarHBondContact OD1-N 3.31Å; N79-S83 PolarHBondContact OD1-OG 3.31Å; N81-S83 VanDerWaalsContact C-N 3.33Å; N81-S83 PolarHBondContact O-N 2.87Å; S83-L119 WeakPolarHBondContact O-CD1 3.31Å
84I97.2Very high96Very high11 Ų1145.3 Ų45.36%0.05626%0.256CS..BIsolated β-bridgetrans-109.9136.4-175.6-49.6171.6000109.3L52 V67 F69 I78 L86 L89 R90 I106 L109L52-I84 HydrophobicContact CD2-CD1 4.18Å; V67-I84 HydrophobicContact CB-CD1 4.34Å; V67-I84 HydrophobicContact CG1-CD1 3.93Å; F69-I84 HydrophobicContact CD2-CD1 3.69Å; F69-I84 HydrophobicContact CD2-CG1 3.78Å; F69-I84 HydrophobicContact CE2-CD1 3.62Å; F69-I84 HydrophobicContact CE2-CG1 3.96Å; I78-I84 HydrophobicContact CG1-CG1 4.46Å; I78-I84 HydrophobicContact CG1-CG2 4.45Å; I84-L86 HydrophobicContact CG2-CB 3.89Å; I84-L89 HydrophobicContact CB-CD1 4.28Å; I84-L89 HydrophobicContact CD1-CD1 4.41Å; I84-R90 PolarHBondContact O-NH2 3.12Å; I84-I106 HydrophobicContact CD1-CD1 3.78Å; I84-I106 HydrophobicContact CD1-CG1 4.22Å; I84-L109 HydrophobicContact CG2-CD2 3.77Å
85C95.3Very high95.9Very high8 Ų845.8 Ų45.85%0.05426%0.264CS..  trans-97.695.8164.2-176.60000108.9N77 R90 D117 L119N77-C85 HydrophobicContact CB-CB 4.33Å; N77-C85 PolarHBondContact O-N 3.43Å; C85-R90 PolarHBondContact SG-NH1 2.97Å; C85-R90 VanDerWaalsContact SG-NH1 3.4Å; C85-D117 VanDerWaalsContact SG-CG 3.56Å; C85-D117 PolarHBondContact SG-O 3.47Å; C85-D117 VanDerWaalsContact SG-O 3.41Å; C85-D117 PolarHBondContact SG-OD2 2.84Å; C85-L119 HydrophobicContact CB-CD1 3.88Å; C85-L119 HydrophobicContact CB-CD2 3.95Å; C85-L119 HydrophobicContact CB-CG 3.53Å
86L94.7Very high95.9Very high18 Ų1849 Ų499%0.09429%0.291CS..  trans-139127.6175.6-175.564.5000106.8I84 I88 L89 I106 L109I84-L86 HydrophobicContact CG2-CB 3.89Å; L86-I88 VanDerWaalsContact C-N 3.35Å; L86-I88 HydrophobicContact CD1-CG1 4.49Å; L86-I88 HydrophobicContact CD2-CD1 4.01Å; L86-I88 HydrophobicContact CD2-CG1 3.66Å; L86-I88 HydrophobicContact CG-CG1 3.69Å; L86-I88 PolarHBondContact O-N 3.4Å; L86-L89 HydrophobicContact CB-CD1 4.18Å; L86-L89 HydrophobicContact CB-CG 4.33Å; L86-L89 HydrophobicContact CD2-CD1 4.29Å; L86-L89 HydrophobicContact CD2-CG 4.28Å; L86-L89 PolarHBondContact O-N 2.74Å; L86-L89 VanDerWaalsContact O-N 3.12Å; L86-I106 HydrophobicContact CD2-CG1 3.85Å; L86-L109 HydrophobicContact CD1-CD2 4.47Å
87D94.1Very high95.8Very high94 Ų9450.4 Ų50.450%0.50330%0.298SS..G310 helixtrans-62.4-38.2-172.361.8-20.2000113.1L89 R90 G91 Q92D87-L89 PolarHBondContact O-N 3.04Å; D87-R90 CarbonylContact O-C 3.58Å; D87-R90 WeakPolarHBondContact O-CA 3.49Å; D87-R90 PolarHBondContact O-N 3.17Å; D87-G91 PolarHBondContact O-N 2.96Å; D87-Q92 HydrophobicContact CB-CB 4.19Å; D87-Q92 HydrophobicContact CB-CG 3.94Å; D87-Q92 PolarHBondContact O-N 3.35Å
88I95.5Very high95.7Very high21 Ų2152.3 Ų52.311%0.10831%0.31CS..G310 helixtrans-66.4-19.8176.862.9157.4000112.7L86 Q92 W93 L97 V102L86-I88 VanDerWaalsContact C-N 3.35Å; L86-I88 HydrophobicContact CD1-CG1 4.49Å; L86-I88 HydrophobicContact CD2-CD1 4.01Å; L86-I88 HydrophobicContact CD2-CG1 3.66Å; L86-I88 HydrophobicContact CG-CG1 3.69Å; L86-I88 PolarHBondContact O-N 3.4Å; I88-Q92 HydrophobicContact CG2-CB 4.35Å; I88-W93 VanDerWaalsContact O-CA 3.27Å; I88-W93 WeakPolarHBondContact O-CA 3.35Å; I88-W93 VanDerWaalsContact O-CB 3.24Å; I88-W93 WeakPolarHBondContact O-CB 3.32Å; I88-W93 VanDerWaalsContact O-CE3 3.27Å; I88-W93 PolarHBondContact O-N 2.91Å; I88-L97 HydrophobicContact CB-CD1 3.83Å; I88-L97 HydrophobicContact CG2-CD1 4.04Å; I88-V102 HydrophobicContact CD1-CB 4.5Å; I88-V102 HydrophobicContact CD1-CG2 4.06Å
89L95.3Very high95.6Very high23 Ų2352.2 Ų52.212%0.1231%0.309CS..G310 helixtrans-85.73.1171.7-64.1177.9000112.5V67 I84 L86 D87 V102V67-L89 HydrophobicContact CB-CD1 4.03Å; V67-L89 HydrophobicContact CB-CD2 4.44Å; V67-L89 HydrophobicContact CG2-CD1 4.36Å; V67-L89 HydrophobicContact CG2-CD2 3.87Å; I84-L89 HydrophobicContact CB-CD1 4.28Å; I84-L89 HydrophobicContact CD1-CD1 4.41Å; L86-L89 HydrophobicContact CB-CD1 4.18Å; L86-L89 HydrophobicContact CB-CG 4.33Å; L86-L89 HydrophobicContact CD2-CD1 4.29Å; L86-L89 HydrophobicContact CD2-CG 4.28Å; L86-L89 PolarHBondContact O-N 2.74Å; L86-L89 VanDerWaalsContact O-N 3.12Å; D87-L89 PolarHBondContact O-N 3.04Å; L89-V102 HydrophobicContact CD2-CG1 3.8Å; L89-V102 HydrophobicContact CD2-CG2 4.27Å
90R92.2Very high95.7Very high120 Ų12051.8 Ų51.845%0.45331%0.31SS..THydrogen-bonded Turntrans-134.9-116.7-174.3-59.3179.7-176.7179.71.3110.2I84 C85 D87 Q92 W93I84-R90 PolarHBondContact O-NH2 3.12Å; C85-R90 PolarHBondContact SG-NH1 2.97Å; C85-R90 VanDerWaalsContact SG-NH1 3.4Å; D87-R90 CarbonylContact O-C 3.58Å; D87-R90 WeakPolarHBondContact O-CA 3.49Å; D87-R90 PolarHBondContact O-N 3.17Å; R90-Q92 VanDerWaalsContact C-N 3.33Å; R90-Q92 PolarHBondContact O-N 2.89Å; R90-W93 PolarHBondContact O-N 2.93Å
91G92.5Very high95.7Very high73 Ų7352 Ų5275%0.75330%0.3SS*.THydrogen-bonded Turntrans-73.3-19.6-172.900000114.7D87D87-G91 PolarHBondContact O-N 2.96Å
92Q96.2Very high95.8Very high129 Ų12945.3 Ų45.360%0.60327%0.265SS*.THydrogen-bonded Turntrans-98.510.8177.6-60.6-61.9-2400112.7D87 I88 R90 S94D87-Q92 HydrophobicContact CB-CB 4.19Å; D87-Q92 HydrophobicContact CB-CG 3.94Å; D87-Q92 PolarHBondContact O-N 3.35Å; I88-Q92 HydrophobicContact CG2-CB 4.35Å; R90-Q92 VanDerWaalsContact C-N 3.33Å; R90-Q92 PolarHBondContact O-N 2.89Å; Q92-S94 PolarHBondContact O-N 2.94Å
93W97.8Very high95.9Very high28 Ų2845.1 Ų45.111%0.10626%0.262CS..  trans-63.6133.5172.1179.3-102.6000110.5Y60 P61 P64 P65 I88 R90 L97 V102Y60-W93 HydrophobicContact CD2-CZ2 4.22Å; Y60-W93 AromaticContact CE2-CH2 3.71Å; Y60-W93 HydrophobicContact CE2-CH2 3.71Å; Y60-W93 AromaticContact CE2-CZ2 3.47Å; Y60-W93 HydrophobicContact CE2-CZ2 3.47Å; Y60-W93 VanDerWaalsContact CE2-CZ2 3.47Å; P61-W93 HydrophobicContact CB-CZ2 4.44Å; P61-W93 PolarHBondContact O-NE1 3.3Å; P64-W93 HydrophobicContact CB-CB 3.9Å; P64-W93 HydrophobicContact CB-CD2 3.55Å; P64-W93 HydrophobicContact CB-CE3 3.87Å; P64-W93 HydrophobicContact CB-CG 3.54Å; P64-W93 HydrophobicContact CG-CB 4.12Å; P64-W93 HydrophobicContact CG-CG 4.07Å; P65-W93 VanDerWaalsContact CD-CH2 3.49Å; P65-W93 HydrophobicContact CG-CH2 4.26Å; P65-W93 HydrophobicContact CG-CZ3 4.33Å; I88-W93 VanDerWaalsContact O-CA 3.27Å; I88-W93 WeakPolarHBondContact O-CA 3.35Å; I88-W93 VanDerWaalsContact O-CB 3.24Å; I88-W93 WeakPolarHBondContact O-CB 3.32Å; I88-W93 VanDerWaalsContact O-CE3 3.27Å; I88-W93 PolarHBondContact O-N 2.91Å; R90-W93 PolarHBondContact O-N 2.93Å; W93-L97 HydrophobicContact CE3-CB 4.12Å; W93-L97 HydrophobicContact CE3-CD1 3.9Å; W93-L97 HydrophobicContact CH2-CB 4.08Å; W93-L97 HydrophobicContact CZ3-CB 3.77Å; W93-L97 HydrophobicContact CZ3-CD1 4.3Å; W93-V102 HydrophobicContact CZ3-CG2 3.76Å
94S97.1Very high95.8Very high53 Ų5346.5 Ų46.537%0.37127%0.265SS..  trans-128.6142.5170.7170.60000109.4Q92 A96 L97Q92-S94 PolarHBondContact O-N 2.94Å; S94-A96 PolarHBondContact O-N 3.34Å; S94-A96 PolarHBondContact OG-N 2.97Å; S94-L97 WeakPolarHBondContact O-CB 3.44Å; S94-L97 PolarHBondContact O-N 2.99Å
95P96.5Very high95.7Very high51 Ų5148 Ų4833%0.33128%0.277SS..THydrogen-bonded Turntrans-55.1-16.1172.8-27.535.8000115R5 P61 F62R5-P95 PolarHBondContact NH1-O 3.49Å; R5-P95 PolarHBondContact NH2-O 3.38Å; P61-P95 HydrophobicContact CB-CB 4.29Å; P61-P95 HydrophobicContact CG-CB 4.08Å; P61-P95 WeakPolarHBondContact O-CA 3.14Å; F62-P95 HydrophobicContact CD1-CG 4.26Å
96A96.3Very high95.8Very high68 Ų6847.6 Ų47.656%0.56227%0.274SS*.THydrogen-bonded Turntrans-81.3-11.4175.200000114.1S94S94-A96 PolarHBondContact O-N 3.34Å; S94-A96 PolarHBondContact OG-N 2.97Å
97L97Very high95.9Very high30 Ų3047.5 Ų47.516%0.15728%0.275CS..  trans-76.4152.1172-64175.2000110.4R5 I88 W93 S94 K101R5-L97 PolarHBondContact NH2-O 3.29Å; I88-L97 HydrophobicContact CB-CD1 3.83Å; I88-L97 HydrophobicContact CG2-CD1 4.04Å; W93-L97 HydrophobicContact CE3-CB 4.12Å; W93-L97 HydrophobicContact CE3-CD1 3.9Å; W93-L97 HydrophobicContact CH2-CB 4.08Å; W93-L97 HydrophobicContact CZ3-CB 3.77Å; W93-L97 HydrophobicContact CZ3-CD1 4.3Å; S94-L97 WeakPolarHBondContact O-CB 3.44Å; S94-L97 PolarHBondContact O-N 2.99Å; L97-K101 HydrophobicContact CD2-CD 3.94Å
98T96Very high95.9Very high39 Ų3946.1 Ų46.124%0.23927%0.273CS..  trans-126.3163.8-17960.70000109.8E9 S100 K101 V102E9-T98 WeakPolarHBondContact OE2-CA 3.45Å; E9-T98 VanDerWaalsContact OE2-CB 3.26Å; E9-T98 WeakPolarHBondContact OE2-CB 3.4Å; T98-S100 PolarHBondContact O-N 2.81Å; T98-K101 PolarHBondContact O-N 2.98Å; T98-K101 VanDerWaalsContact O-N 3.13Å; T98-K101 PolarHBondContact OG1-N 3.09Å; T98-V102 WeakPolarHBondContact O-CG2 3.03Å; T98-V102 PolarHBondContact O-N 3.16Å
99I96.6Very high96Very high0 Ų045.8 Ų45.80%027%0.271CS..Hα-helixtrans-58.2-39.1173.7-63.3-55.1000111.4E9 L13 A23 W33 I54 F56 P65 K101 V102 L103E9-I99 PolarHBondContact OE2-N 3.49Å; L13-I99 HydrophobicContact CD1-CB 4.42Å; L13-I99 HydrophobicContact CD1-CG2 4.22Å; A23-I99 HydrophobicContact CB-CG2 4.43Å; W33-I99 HydrophobicContact CE3-CG1 4.48Å; W33-I99 HydrophobicContact CE3-CG2 4.28Å; W33-I99 HydrophobicContact CZ3-CB 4.19Å; W33-I99 HydrophobicContact CZ3-CG1 4.03Å; W33-I99 HydrophobicContact CZ3-CG2 4.08Å; I54-I99 HydrophobicContact CD1-CG2 3.79Å; I54-I99 HydrophobicContact CG2-CD1 3.97Å; F56-I99 HydrophobicContact CE1-CD1 3.62Å; F56-I99 HydrophobicContact CE1-CG1 3.71Å; F56-I99 HydrophobicContact CZ-CD1 3.82Å; F56-I99 HydrophobicContact CZ-CG1 3.71Å; P65-I99 HydrophobicContact CB-CD1 4.27Å; P65-I99 HydrophobicContact CG-CD1 3.77Å; I99-K101 PolarHBondContact O-N 3.33Å; I99-V102 WeakPolarHBondContact O-CB 3.49Å; I99-V102 PolarHBondContact O-N 2.9Å; I99-V102 VanDerWaalsContact O-N 3.15Å; I99-L103 HydrophobicContact CG2-CD1 3.97Å; I99-L103 HydrophobicContact CG2-CG 4.18Å; I99-L103 VanDerWaalsContact O-CG 3.32Å; I99-L103 WeakPolarHBondContact O-CG 3.48Å; I99-L103 PolarHBondContact O-N 2.78Å
100S95.7Very high96Very high30 Ų3044.8 Ų44.821%0.2127%0.266CS..Hα-helixtrans-56.1-48.2174176.90000111.8T98 V102 L103 L104T98-S100 PolarHBondContact O-N 2.81Å; S100-V102 PolarHBondContact O-N 3.48Å; S100-L103 PolarHBondContact O-N 3.2Å; S100-L104 WeakPolarHBondContact O-CG 3.27Å; S100-L104 PolarHBondContact O-N 3.49Å
101K95.6Very high96.1Very high103 Ų10341.4 Ų41.445%0.44826%0.258SS..Hα-helixtrans-63.2-40.2175.7-70.5178.6-179.2175.20112.4L97 T98 I99 L104 S105L97-K101 HydrophobicContact CD2-CD 3.94Å; T98-K101 PolarHBondContact O-N 2.98Å; T98-K101 VanDerWaalsContact O-N 3.13Å; T98-K101 PolarHBondContact OG1-N 3.09Å; I99-K101 PolarHBondContact O-N 3.33Å; K101-L104 PolarHBondContact O-N 3.06Å; K101-S105 WeakPolarHBondContact O-CB 3.42Å; K101-S105 PolarHBondContact O-N 3.42Å; K101-S105 PolarHBondContact O-OG 3.43Å; K101-S105 VanDerWaalsContact O-OG 3.11Å
102V97.2Very high96.2Very high0 Ų043 Ų430%025%0.249CC..Hα-helixtrans-59.9-47.4176.3169.30000111.1V67 I88 L89 W93 T98 I99 S100 S105 I106V67-V102 HydrophobicContact CG2-CG1 4.1Å; I88-V102 HydrophobicContact CD1-CB 4.5Å; I88-V102 HydrophobicContact CD1-CG2 4.06Å; L89-V102 HydrophobicContact CD2-CG1 3.8Å; L89-V102 HydrophobicContact CD2-CG2 4.27Å; W93-V102 HydrophobicContact CZ3-CG2 3.76Å; T98-V102 WeakPolarHBondContact O-CG2 3.03Å; T98-V102 PolarHBondContact O-N 3.16Å; I99-V102 WeakPolarHBondContact O-CB 3.49Å; I99-V102 PolarHBondContact O-N 2.9Å; I99-V102 VanDerWaalsContact O-N 3.15Å; S100-V102 PolarHBondContact O-N 3.48Å; V102-S105 PolarHBondContact O-N 3.13Å; V102-I106 HydrophobicContact CG1-CD1 3.9Å; V102-I106 WeakPolarHBondContact O-CG1 3.38Å; V102-I106 PolarHBondContact O-N 3.09Å
103L97.2Very high96.2Very high0 Ų037.3 Ų37.30%022%0.224CC..Hα-helixtrans-63.5-44.4179.4-66.5173.2000111.3P18 C21 A23 A35 I37 I99 S100 S105 I106 C107P18-L103 HydrophobicContact CG-CD1 4.41Å; C21-L103 HydrophobicContact CB-CB 4.07Å; C21-L103 HydrophobicContact CB-CD1 4.06Å; A23-L103 HydrophobicContact CB-CD1 3.99Å; A35-L103 HydrophobicContact CB-CD1 4.34Å; A35-L103 HydrophobicContact CB-CD2 3.72Å; I37-L103 HydrophobicContact CD1-CD2 4.11Å; I37-L103 HydrophobicContact CG1-CD2 4.31Å; I99-L103 HydrophobicContact CG2-CD1 3.97Å; I99-L103 HydrophobicContact CG2-CG 4.18Å; I99-L103 VanDerWaalsContact O-CG 3.32Å; I99-L103 WeakPolarHBondContact O-CG 3.48Å; I99-L103 PolarHBondContact O-N 2.78Å; S100-L103 PolarHBondContact O-N 3.2Å; L103-S105 VanDerWaalsContact C-N 3.34Å; L103-S105 PolarHBondContact O-N 3.04Å; L103-I106 PolarHBondContact O-N 2.87Å; L103-I106 VanDerWaalsContact O-N 3.12Å; L103-C107 PolarHBondContact O-N 2.96Å; L103-C107 PolarHBondContact O-SG 3.3Å; L103-C107 VanDerWaalsContact O-SG 3.35Å
104L95.5Very high96Very high77 Ų7739.4 Ų39.440%0.40324%0.237SC..Hα-helixtrans-60.4-41.5175.4-69.6172.8000112.3P18 S100 K101 I106 C107 S108P18-L104 HydrophobicContact CB-CD1 4.42Å; P18-L104 HydrophobicContact CB-CD2 3.89Å; P18-L104 HydrophobicContact CB-CG 3.98Å; S100-L104 WeakPolarHBondContact O-CG 3.27Å; S100-L104 PolarHBondContact O-N 3.49Å; K101-L104 PolarHBondContact O-N 3.06Å; L104-I106 VanDerWaalsContact C-N 3.33Å; L104-I106 PolarHBondContact O-N 2.67Å; L104-C107 PolarHBondContact O-N 2.86Å; L104-S108 PolarHBondContact O-N 2.82Å
105S96Very high95.8Very high43 Ų4337.8 Ų37.830%0.30123%0.226SC..Hα-helixtrans-65.4-34.7175-65.50000112.6K101 V102 L103 L109K101-S105 WeakPolarHBondContact O-CB 3.42Å; K101-S105 PolarHBondContact O-N 3.42Å; K101-S105 PolarHBondContact O-OG 3.43Å; K101-S105 VanDerWaalsContact O-OG 3.11Å; V102-S105 PolarHBondContact O-N 3.13Å; L103-S105 VanDerWaalsContact C-N 3.34Å; L103-S105 PolarHBondContact O-N 3.04Å; S105-L109 WeakPolarHBondContact O-CB 3.43Å; S105-L109 PolarHBondContact O-N 2.91Å
106I97.2Very high95.6Very high0 Ų041.6 Ų41.60%024%0.243CC..Hα-helixtrans-68.9-41.4173.5-65.6164.8000110.6I37 L52 V67 F69 I84 L86 V102 L103 L104 S108 L109 L110I37-I106 HydrophobicContact CD1-CB 3.86Å; I37-I106 HydrophobicContact CD1-CG2 3.52Å; L52-I106 HydrophobicContact CD2-CD1 4Å; L52-I106 HydrophobicContact CD2-CG2 4.32Å; V67-I106 HydrophobicContact CG1-CD1 3.87Å; F69-I106 HydrophobicContact CE2-CG2 3.81Å; F69-I106 HydrophobicContact CZ-CG2 3.76Å; I84-I106 HydrophobicContact CD1-CD1 3.78Å; I84-I106 HydrophobicContact CD1-CG1 4.22Å; L86-I106 HydrophobicContact CD2-CG1 3.85Å; V102-I106 HydrophobicContact CG1-CD1 3.9Å; V102-I106 WeakPolarHBondContact O-CG1 3.38Å; V102-I106 PolarHBondContact O-N 3.09Å; L103-I106 PolarHBondContact O-N 2.87Å; L103-I106 VanDerWaalsContact O-N 3.12Å; L104-I106 VanDerWaalsContact C-N 3.33Å; L104-I106 PolarHBondContact O-N 2.67Å; I106-S108 VanDerWaalsContact C-N 3.33Å; I106-S108 PolarHBondContact O-N 3.45Å; I106-L109 WeakPolarHBondContact O-CB 3.48Å; I106-L109 PolarHBondContact O-N 3.02Å; I106-L109 VanDerWaalsContact O-N 3.09Å; I106-L110 WeakPolarHBondContact O-CG 3.48Å; I106-L110 PolarHBondContact O-N 3.26Å
107C95.9Very high95.4Very high16 Ų1642.6 Ų42.611%0.10824%0.239CC..Hα-helixtrans-58.9-44.8174.1-68.10000112C21 I37 L103 L104 L109 L110 T111C21-C107 PolarHBondContact SG-SG 3.29Å; I37-C107 WeakPolarHBondContact CG2-SG 3.43Å; L103-C107 PolarHBondContact O-N 2.96Å; L103-C107 PolarHBondContact O-SG 3.3Å; L103-C107 VanDerWaalsContact O-SG 3.35Å; L104-C107 PolarHBondContact O-N 2.86Å; C107-L109 VanDerWaalsContact C-N 3.28Å; C107-L109 PolarHBondContact O-N 3.04Å; C107-L110 WeakPolarHBondContact O-CB 3.19Å; C107-L110 PolarHBondContact O-N 3.03Å; C107-L110 VanDerWaalsContact O-N 3.13Å; C107-T111 PolarHBondContact O-N 2.88Å
108S95.3Very high95.2Very high65 Ų6542.9 Ų42.946%0.45524%0.243SC..Hα-helixtrans-63.3-34.6174.2-179.30000112.2L104 I106 L110 T111 D112L104-S108 PolarHBondContact O-N 2.82Å; I106-S108 VanDerWaalsContact C-N 3.33Å; I106-S108 PolarHBondContact O-N 3.45Å; S108-L110 VanDerWaalsContact C-N 3.28Å; S108-L110 PolarHBondContact O-N 3.43Å; S108-T111 PolarHBondContact O-N 3.28Å; S108-T111 PolarHBondContact O-OG1 3.28Å; S108-D112 PolarHBondContact O-N 3.27Å
109L96.2Very high95.1Very high14 Ų1443.6 Ų43.67%0.07325%0.245CC..Hα-helixtrans-64-35174.5-173.465.1000111.7H75 N77 I84 L86 S105 I106 C107 D112H75-L109 PolarHBondContact NE2-O 2.85Å; N77-L109 HydrophobicContact CB-CD1 4.11Å; N77-L109 HydrophobicContact CB-CD2 3.98Å; N77-L109 HydrophobicContact CB-CG 4.33Å; I84-L109 HydrophobicContact CG2-CD2 3.77Å; L86-L109 HydrophobicContact CD1-CD2 4.47Å; S105-L109 WeakPolarHBondContact O-CB 3.43Å; S105-L109 PolarHBondContact O-N 2.91Å; I106-L109 WeakPolarHBondContact O-CB 3.48Å; I106-L109 PolarHBondContact O-N 3.02Å; I106-L109 VanDerWaalsContact O-N 3.09Å; C107-L109 VanDerWaalsContact C-N 3.28Å; C107-L109 PolarHBondContact O-N 3.04Å; L109-D112 CarbonylContact O-C 3.16Å; L109-D112 VanDerWaalsContact O-C 3.3Å
110L96.7Very high95.1Very high2 Ų244.5 Ų44.51%0.0125%0.251CS..Hα-helixtrans-67.7-34176.2-63.1-174.4000112.7I37 P40 Y45 F69 I73 I78 I106 C107 S108I37-L110 HydrophobicContact CG2-CD1 4Å; P40-L110 HydrophobicContact CG-CB 4.18Å; Y45-L110 HydrophobicContact CD2-CB 3.9Å; Y45-L110 HydrophobicContact CD2-CD2 4.45Å; Y45-L110 WeakPolarHBondContact CD2-O 3.48Å; Y45-L110 HydrophobicContact CE2-CB 4.2Å; Y45-L110 HydrophobicContact CE2-CD2 4.34Å; Y45-L110 WeakPolarHBondContact CE2-O 3.33Å; F69-L110 HydrophobicContact CZ-CD2 4.24Å; I73-L110 HydrophobicContact CD1-CD2 3.49Å; I73-L110 VanDerWaalsContact CD1-CD2 3.49Å; I78-L110 HydrophobicContact CD1-CD2 3.86Å; I106-L110 WeakPolarHBondContact O-CG 3.48Å; I106-L110 PolarHBondContact O-N 3.26Å; C107-L110 WeakPolarHBondContact O-CB 3.19Å; C107-L110 PolarHBondContact O-N 3.03Å; C107-L110 VanDerWaalsContact O-N 3.13Å; S108-L110 VanDerWaalsContact C-N 3.28Å; S108-L110 PolarHBondContact O-N 3.43Å
111T94.4Very high95.1Very high48 Ų4847.3 Ų47.329%0.29427%0.268SS..Hα-helixtrans-77.3-41.9174.854.60000111.6P40 C107 S108 P113P40-T111 HydrophobicContact CB-CG2 3.44Å; P40-T111 VanDerWaalsContact CB-CG2 3.44Å; P40-T111 HydrophobicContact CG-CG2 3.74Å; C107-T111 PolarHBondContact O-N 2.88Å; S108-T111 PolarHBondContact O-N 3.28Å; S108-T111 PolarHBondContact O-OG1 3.28Å; T111-P113 VanDerWaalsContact C-CD 3.44Å; T111-P113 VanDerWaalsContact O-CD 3.27Å; T111-P113 WeakPolarHBondContact O-CD 3.38Å
112D94.8Very high95.1Very high106 Ų10647.4 Ų47.457%0.56727%0.274SS*.SBendtrans-123.676-172.8-57.1-69.5000111.1S108 L109S108-D112 PolarHBondContact O-N 3.27Å; L109-D112 CarbonylContact O-C 3.16Å; L109-D112 VanDerWaalsContact O-C 3.3Å
113P95.6Very high95.1Very high11 Ų1148 Ų487%0.07128%0.277CS..  trans-54.9146.2173.9-25.331.5000112H75 P76 T111 P115 Y127H75-P113 WeakPolarHBondContact NE2-CG 3.34Å; P76-P113 HydrophobicContact CB-CB 4.46Å; P76-P113 HydrophobicContact CG-CB 3.85Å; T111-P113 VanDerWaalsContact C-CD 3.44Å; T111-P113 VanDerWaalsContact O-CD 3.27Å; T111-P113 WeakPolarHBondContact O-CD 3.38Å; P113-P115 WeakPolarHBondContact O-CD 3.39Å; P113-Y127 HydrophobicContact CB-CD2 4.47Å; P113-Y127 HydrophobicContact CB-CE2 3.97Å; P113-Y127 HydrophobicContact CG-CD2 4.29Å; P113-Y127 HydrophobicContact CG-CE2 3.58Å
114N93.8Very high95.1Very high71 Ų7148.1 Ų48.138%0.3828%0.279SS..  trans-10190.1172.1179.40.3000110.4N77 D116 D117N77-N114 PolarHBondContact ND2-O 2.65Å; N77-N114 PolarHBondContact OD1-N 3.18Å; N77-N114 PolarHBondContact OD1-O 2.77Å; N114-D116 PolarHBondContact O-N 2.87Å; N114-D116 WeakPolarHBondContact OD1-CB 3.43Å; N114-D116 PolarHBondContact OD1-N 2.9Å; N114-D117 PolarHBondContact O-N 3.4Å; N114-D117 PolarHBondContact OD1-N 2.85Å
115P92.6Very high95.3Very high20 Ų2051.9 Ų51.913%0.1329%0.287CS..THydrogen-bonded Turntrans-74.71-179.334.5-40.9000114.1P113 A124 Y127 K128P113-P115 WeakPolarHBondContact O-CD 3.39Å; P115-A124 HydrophobicContact CB-CB 4.11Å; P115-Y127 HydrophobicContact CB-CD1 3.9Å; P115-Y127 HydrophobicContact CB-CE1 4.41Å; P115-Y127 HydrophobicContact CG-CD1 3.88Å; P115-Y127 HydrophobicContact CG-CE1 3.92Å; P115-K128 HydrophobicContact CB-CD 3.99Å; P115-K128 HydrophobicContact CB-CG 3.93Å; P115-K128 HydrophobicContact CG-CD 4.32Å; P115-K128 HydrophobicContact CG-CG 4.09Å; P115-K128 PolarHBondContact O-NZ 3.4Å
116D92.5Very high95.3Very high130 Ų13051.8 Ų51.870%0.69528%0.282SS*.THydrogen-bonded Turntrans-91.3-21.7177-63.4-36.1000113.1N114 P118 K128N114-D116 PolarHBondContact O-N 2.87Å; N114-D116 WeakPolarHBondContact OD1-CB 3.43Å; N114-D116 PolarHBondContact OD1-N 2.9Å; D116-P118 VanDerWaalsContact C-CD 3.41Å; D116-K128 WeakPolarHBondContact OD1-CE 3.25Å; D116-K128 IonicContact OD1-NZ 2.67Å; D116-K128 PolarHBondContact OD1-NZ 3.25Å
117D91.1Very high95.3Very high89 Ų8953.5 Ų53.548%0.47629%0.289SS..SBendtrans-125.864.5169.2-169.617.9000111.6N77 C85 N114N77-D117 PolarHBondContact ND2-O 3.41Å; C85-D117 VanDerWaalsContact SG-CG 3.56Å; C85-D117 PolarHBondContact SG-O 3.47Å; C85-D117 VanDerWaalsContact SG-O 3.41Å; C85-D117 PolarHBondContact SG-OD2 2.84Å; N114-D117 PolarHBondContact O-N 3.4Å; N114-D117 PolarHBondContact OD1-N 2.85Å
118P93Very high95.4Very high36 Ų3658.2 Ų58.223%0.23431%0.307CS..  trans-84.7145-174.435-36000112.9P76 D116 A124P76-P118 HydrophobicContact CB-CB 4.45Å; P76-P118 WeakPolarHBondContact O-CA 3.37Å; D116-P118 VanDerWaalsContact C-CD 3.41Å; P118-A124 HydrophobicContact CB-CB 3.4Å; P118-A124 VanDerWaalsContact CB-CB 3.4Å; P118-A124 HydrophobicContact CG-CB 3.68Å
119L94.8Very high95.5Very high54 Ų5460.3 Ų60.328%0.28332%0.318SS..SBendtrans-80.9-23163-68.6-178.3000112.4P76 N77 N79 S83 C85 P121P76-L119 PolarHBondContact O-N 3.38Å; N77-L119 WeakPolarHBondContact O-CD1 3.43Å; N79-L119 HydrophobicContact CB-CB 4.1Å; N79-L119 HydrophobicContact CB-CD1 4.28Å; S83-L119 WeakPolarHBondContact O-CD1 3.31Å; C85-L119 HydrophobicContact CB-CD1 3.88Å; C85-L119 HydrophobicContact CB-CD2 3.95Å; C85-L119 HydrophobicContact CB-CG 3.53Å; L119-P121 WeakPolarHBondContact O-CD 3.29Å
120C95.7Very high95.5Very high20 Ų2063.3 Ų63.314%0.13533%0.334CS..SBendtrans-120.985.5-179.6-65.30000109.3P76 I78 D122 V123 A124P76-C120 PolarHBondContact O-N 3.1Å; I78-C120 PolarHBondContact O-SG 2.87Å; I78-C120 VanDerWaalsContact O-SG 3.33Å; C120-D122 PolarHBondContact O-N 2.87Å; C120-V123 HydrophobicContact CB-CB 3.82Å; C120-V123 HydrophobicContact CB-CG2 3.61Å; C120-V123 PolarHBondContact O-N 2.95Å; C120-V123 VanDerWaalsContact O-N 3.09Å; C120-A124 PolarHBondContact O-N 2.72Å
121P96.3Very high95.6Very high88 Ų8868 Ų6857%0.57135%0.352SS*.Hα-helixtrans-56.7-35.1-175.8-27.935.8000114.1L119 A124 R125L119-P121 WeakPolarHBondContact O-CD 3.29Å; P121-A124 PolarHBondContact O-N 3.29Å; P121-R125 WeakPolarHBondContact O-CB 3.47Å; P121-R125 PolarHBondContact O-N 3.05Å
122D96.2Very high95.7Very high105 Ų10572.8 Ų72.856%0.56137%0.368SS*.Hα-helixtrans-66.3-42.2177.2-72.9-44.4000112.7C120 A124 R125 Q126C120-D122 PolarHBondContact O-N 2.87Å; D122-A124 VanDerWaalsContact C-N 3.34Å; D122-R125 PolarHBondContact O-N 3.39Å; D122-R125 IonicContact OD1-CZ 3.58Å; D122-R125 IonicContact OD1-NE 3.92Å; D122-R125 IonicContact OD1-NH2 2.72Å; D122-R125 PolarHBondContact OD1-NH2 2.8Å; D122-Q126 PolarHBondContact O-N 2.87Å
123V97.3Very high95.9Very high13 Ų1371.2 Ų71.28%0.07936%0.356CS..Hα-helixtrans-66.4-40.9176.8-175.20000109.8Y74 P76 C120 Q126 Y127 Y134Y74-V123 HydrophobicContact CD1-CG1 4.05Å; Y74-V123 HydrophobicContact CD2-CG2 4.31Å; Y74-V123 HydrophobicContact CE1-CG1 3.68Å; Y74-V123 HydrophobicContact CE1-CG2 4.36Å; Y74-V123 HydrophobicContact CE2-CG1 4.38Å; Y74-V123 HydrophobicContact CE2-CG2 3.65Å; P76-V123 HydrophobicContact CG-CG1 4.04Å; C120-V123 HydrophobicContact CB-CB 3.82Å; C120-V123 HydrophobicContact CB-CG2 3.61Å; C120-V123 PolarHBondContact O-N 2.95Å; C120-V123 VanDerWaalsContact O-N 3.09Å; V123-Q126 PolarHBondContact O-N 2.88Å; V123-Y127 VanDerWaalsContact O-CB 3.31Å; V123-Y127 WeakPolarHBondContact O-CB 3.35Å; V123-Y127 PolarHBondContact O-N 3.26Å; V123-Y134 HydrophobicContact CG1-CD2 4.02Å; V123-Y134 HydrophobicContact CG1-CE2 3.67Å
124A97.3Very high96Very high3 Ų370.7 Ų70.73%0.02535%0.353CS..Hα-helixtrans-65.1-40.6176.100000112.9P76 P115 P118 C120 P121 D122 Y127 K128P76-A124 HydrophobicContact CB-CB 3.99Å; P115-A124 HydrophobicContact CB-CB 4.11Å; P118-A124 HydrophobicContact CB-CB 3.4Å; P118-A124 VanDerWaalsContact CB-CB 3.4Å; P118-A124 HydrophobicContact CG-CB 3.68Å; C120-A124 PolarHBondContact O-N 2.72Å; P121-A124 PolarHBondContact O-N 3.29Å; D122-A124 VanDerWaalsContact C-N 3.34Å; A124-Y127 WeakPolarHBondContact O-CB 3.22Å; A124-Y127 PolarHBondContact O-N 3.13Å; A124-K128 WeakPolarHBondContact O-CG 3.43Å; A124-K128 PolarHBondContact O-N 3.13Å
125R97.7Very high96.2Very high156 Ų15668.6 Ų68.659%0.58934%0.342SS*.Hα-helixtrans-61-49.9173.4177176.357.6168-5.1110.3P121 D122 Y127 K128 T129P121-R125 WeakPolarHBondContact O-CB 3.47Å; P121-R125 PolarHBondContact O-N 3.05Å; D122-R125 PolarHBondContact O-N 3.39Å; D122-R125 IonicContact OD1-CZ 3.58Å; D122-R125 IonicContact OD1-NE 3.92Å; D122-R125 IonicContact OD1-NH2 2.72Å; D122-R125 PolarHBondContact OD1-NH2 2.8Å; R125-Y127 VanDerWaalsContact C-N 3.34Å; R125-Y127 PolarHBondContact O-N 2.63Å; R125-K128 PolarHBondContact O-N 3.44Å; R125-K128 VanDerWaalsContact O-N 3.13Å; R125-T129 HydrophobicContact CG-CG2 4.32Å; R125-T129 WeakPolarHBondContact O-CG2 3.42Å; R125-T129 PolarHBondContact O-N 2.85Å; R125-T129 PolarHBondContact O-OG1 3.29Å
126Q97.5Very high96.5Very high41 Ų4170.9 Ų70.919%0.19235%0.351CS..Hα-helixtrans-60.8-43.1177.6-171.3179.348.100111.9Y74 D122 V123 K128 T129 D130 K133Y74-Q126 PolarHBondContact OH-OE1 3.15Å; D122-Q126 PolarHBondContact O-N 2.87Å; V123-Q126 PolarHBondContact O-N 2.88Å; Q126-K128 PolarHBondContact O-N 2.78Å; Q126-T129 PolarHBondContact O-N 3Å; Q126-D130 CarbonylContact O-C 3.51Å; Q126-D130 WeakPolarHBondContact O-CA 3.49Å; Q126-D130 PolarHBondContact O-N 2.96Å; Q126-D130 VanDerWaalsContact O-O 3.14Å; Q126-K133 VanDerWaalsContact NE2-CG 3.27Å
127Y97.4Very high96.7Very high36 Ų3666.4 Ų66.414%0.14133%0.327CS..Hα-helixtrans-54.7-41.3174.4178.7-90.4000112.3P76 P113 P115 V123 A124 R125 R131 Y134P76-Y127 HydrophobicContact CG-CD2 4.37Å; P76-Y127 HydrophobicContact CG-CG 4.26Å; P113-Y127 HydrophobicContact CB-CD2 4.47Å; P113-Y127 HydrophobicContact CB-CE2 3.97Å; P113-Y127 HydrophobicContact CG-CD2 4.29Å; P113-Y127 HydrophobicContact CG-CE2 3.58Å; P115-Y127 HydrophobicContact CB-CD1 3.9Å; P115-Y127 HydrophobicContact CB-CE1 4.41Å; P115-Y127 HydrophobicContact CG-CD1 3.88Å; P115-Y127 HydrophobicContact CG-CE1 3.92Å; V123-Y127 VanDerWaalsContact O-CB 3.31Å; V123-Y127 WeakPolarHBondContact O-CB 3.35Å; V123-Y127 PolarHBondContact O-N 3.26Å; A124-Y127 WeakPolarHBondContact O-CB 3.22Å; A124-Y127 PolarHBondContact O-N 3.13Å; R125-Y127 VanDerWaalsContact C-N 3.34Å; R125-Y127 PolarHBondContact O-N 2.63Å; Y127-R131 PolarHBondContact OH-NH1 2.9Å; Y127-Y134 AromaticContact CD2-CD1 3.63Å; Y127-Y134 HydrophobicContact CD2-CD1 3.63Å; Y127-Y134 HydrophobicContact CD2-CD2 4.19Å; Y127-Y134 AromaticContact CD2-CE1 3.49Å; Y127-Y134 HydrophobicContact CD2-CE1 3.49Å; Y127-Y134 VanDerWaalsContact CD2-CE1 3.49Å; Y127-Y134 HydrophobicContact CD2-CE2 4.04Å; Y127-Y134 AromaticContact CD2-CG 3.98Å; Y127-Y134 HydrophobicContact CD2-CG 3.98Å; Y127-Y134 AromaticContact CD2-CZ 3.68Å; Y127-Y134 HydrophobicContact CE2-CD1 4.31Å; Y127-Y134 AromaticContact CE2-CE1 3.91Å; Y127-Y134 HydrophobicContact CE2-CE1 3.91Å
128K96.8Very high97.1Very high114 Ų11462.2 Ų62.250%0.49630%0.304SS..Hα-helixtrans-75.4-37.8178.3-76174162160.30113.7P115 D116 A124 R125 Q126P115-K128 HydrophobicContact CB-CD 3.99Å; P115-K128 HydrophobicContact CB-CG 3.93Å; P115-K128 HydrophobicContact CG-CD 4.32Å; P115-K128 HydrophobicContact CG-CG 4.09Å; P115-K128 PolarHBondContact O-NZ 3.4Å; D116-K128 WeakPolarHBondContact OD1-CE 3.25Å; D116-K128 IonicContact OD1-NZ 2.67Å; D116-K128 PolarHBondContact OD1-NZ 3.25Å; A124-K128 WeakPolarHBondContact O-CG 3.43Å; A124-K128 PolarHBondContact O-N 3.13Å; R125-K128 PolarHBondContact O-N 3.44Å; R125-K128 VanDerWaalsContact O-N 3.13Å; Q126-K128 PolarHBondContact O-N 2.78Å
129T97.5Very high97.3Very high110 Ų11065.7 Ų65.768%0.67531%0.313SS*.Hα-helixtrans-99.2-27.9-170.1610000114.4R125 Q126R125-T129 HydrophobicContact CG-CG2 4.32Å; R125-T129 WeakPolarHBondContact O-CG2 3.42Å; R125-T129 PolarHBondContact O-N 2.85Å; R125-T129 PolarHBondContact O-OG1 3.29Å; Q126-T129 PolarHBondContact O-N 3Å
130D97.4Very high97.4Very high77 Ų7768.1 Ų68.141%0.41232%0.322SS..  trans-147.875.1-177.6-170.9-12.7000110Q126 K132 K133 Y134Q126-D130 CarbonylContact O-C 3.51Å; Q126-D130 WeakPolarHBondContact O-CA 3.49Å; Q126-D130 PolarHBondContact O-N 2.96Å; Q126-D130 VanDerWaalsContact O-O 3.14Å; D130-K132 PolarHBondContact O-N 2.93Å; D130-K133 HydrophobicContact CB-CB 4.18Å; D130-K133 PolarHBondContact O-N 3.48Å; D130-K133 WeakPolarHBondContact OD1-CB 3.35Å; D130-K133 PolarHBondContact OD1-N 2.96Å; D130-K133 WeakPolarHBondContact OD2-CB 3.5Å; D130-Y134 PolarHBondContact O-N 3.27Å
131R97.1Very high97.5Very high100 Ų10070.7 Ų70.738%0.37733%0.329SS..Hα-helixtrans-59-36.3-178.4-178.956-176.7-104.25.3112.4Y127 Y134 D135Y127-R131 PolarHBondContact OH-NH1 2.9Å; R131-Y134 WeakPolarHBondContact O-CB 3.35Å; R131-Y134 PolarHBondContact O-N 2.96Å; R131-D135 IonicContact CZ-OD1 3.66Å; R131-D135 IonicContact NE-OD1 3.64Å; R131-D135 PolarHBondContact NE-OD1 3.36Å; R131-D135 IonicContact NE-OD2 2.84Å; R131-D135 PolarHBondContact NE-OD2 3.25Å; R131-D135 IonicContact NH2-OD1 3.64Å; R131-D135 VanDerWaalsContact O-CG 3.28Å; R131-D135 PolarHBondContact O-N 3.35Å
132K97.9Very high97.6Very high148 Ų14866.7 Ų66.764%0.64330%0.303SS*.Hα-helixtrans-63-48.8178.7-176.5-179175-174.80110.7D130 Y134 D135 E136D130-K132 PolarHBondContact O-N 2.93Å; K132-Y134 VanDerWaalsContact C-N 3.33Å; K132-Y134 PolarHBondContact O-N 2.76Å; K132-D135 PolarHBondContact O-N 2.9Å; K132-E136 WeakPolarHBondContact CE-OE1 3.33Å; K132-E136 WeakPolarHBondContact O-CG 3.48Å; K132-E136 PolarHBondContact O-N 3.01Å
133K97.9Very high97.7Very high73 Ų7367.6 Ų67.632%0.31730%0.304SS..Hα-helixtrans-66.6-37.2179.3-172.859.8179.7166.40112.4Q126 D130 E136 L137Q126-K133 VanDerWaalsContact NE2-CG 3.27Å; D130-K133 HydrophobicContact CB-CB 4.18Å; D130-K133 PolarHBondContact O-N 3.48Å; D130-K133 WeakPolarHBondContact OD1-CB 3.35Å; D130-K133 PolarHBondContact OD1-N 2.96Å; D130-K133 WeakPolarHBondContact OD2-CB 3.5Å; K133-E136 WeakPolarHBondContact CD-OE2 3.42Å; K133-E136 IonicContact NZ-OE2 3.36Å; K133-E136 PolarHBondContact O-N 2.91Å; K133-L137 HydrophobicContact CD-CG 4.49Å; K133-L137 HydrophobicContact CG-CD1 4.25Å; K133-L137 WeakPolarHBondContact O-CG 3.22Å; K133-L137 PolarHBondContact O-N 3.03Å
134Y98.2Very high97.7Very high1 Ų173.8 Ų73.80%0.00433%0.33CS..Hα-helixtrans-57-52171.3167.4-91.7000111.3P44 Y45 Y74 P76 V123 Y127 D130 R131 K132 E136 L137 A138P44-Y134 HydrophobicContact CG-CE1 4.31Å; Y45-Y134 PolarHBondContact OH-OH 3.15Å; Y74-Y134 HydrophobicContact CD1-CD2 4.14Å; Y74-Y134 HydrophobicContact CD1-CE2 4.09Å; Y74-Y134 AromaticContact CE1-CD2 3.87Å; Y74-Y134 HydrophobicContact CE1-CD2 3.87Å; Y74-Y134 HydrophobicContact CE1-CE2 4.2Å; P76-Y134 WeakPolarHBondContact CD-OH 3.15Å; P76-Y134 HydrophobicContact CG-CE2 4.18Å; V123-Y134 HydrophobicContact CG1-CD2 4.02Å; V123-Y134 HydrophobicContact CG1-CE2 3.67Å; Y127-Y134 AromaticContact CD2-CD1 3.63Å; Y127-Y134 HydrophobicContact CD2-CD1 3.63Å; Y127-Y134 HydrophobicContact CD2-CD2 4.19Å; Y127-Y134 AromaticContact CD2-CE1 3.49Å; Y127-Y134 HydrophobicContact CD2-CE1 3.49Å; Y127-Y134 VanDerWaalsContact CD2-CE1 3.49Å; Y127-Y134 HydrophobicContact CD2-CE2 4.04Å; Y127-Y134 AromaticContact CD2-CG 3.98Å; Y127-Y134 HydrophobicContact CD2-CG 3.98Å; Y127-Y134 AromaticContact CD2-CZ 3.68Å; Y127-Y134 HydrophobicContact CE2-CD1 4.31Å; Y127-Y134 AromaticContact CE2-CE1 3.91Å; Y127-Y134 HydrophobicContact CE2-CE1 3.91Å; D130-Y134 PolarHBondContact O-N 3.27Å; R131-Y134 WeakPolarHBondContact O-CB 3.35Å; R131-Y134 PolarHBondContact O-N 2.96Å; K132-Y134 VanDerWaalsContact C-N 3.33Å; K132-Y134 PolarHBondContact O-N 2.76Å; Y134-E136 VanDerWaalsContact C-N 3.32Å; Y134-E136 PolarHBondContact O-N 3.3Å; Y134-L137 PolarHBondContact O-N 2.97Å; Y134-A138 HydrophobicContact CE1-CB 4.46Å; Y134-A138 WeakPolarHBondContact O-CB 3.38Å; Y134-A138 PolarHBondContact O-N 3.41Å
135D98.1Very high97.6Very high27 Ų2777.6 Ų77.614%0.14434%0.344CS..Hα-helixtrans-65.3-35.7-177.6-68.5-24.5000111.6P44 R131 K132 R139P44-D135 HydrophobicContact CB-CB 4.34Å; R131-D135 IonicContact CZ-OD1 3.66Å; R131-D135 IonicContact NE-OD1 3.64Å; R131-D135 PolarHBondContact NE-OD1 3.36Å; R131-D135 IonicContact NE-OD2 2.84Å; R131-D135 PolarHBondContact NE-OD2 3.25Å; R131-D135 IonicContact NH2-OD1 3.64Å; R131-D135 VanDerWaalsContact O-CG 3.28Å; R131-D135 PolarHBondContact O-N 3.35Å; K132-D135 PolarHBondContact O-N 2.9Å; D135-R139 WeakPolarHBondContact O-CB 3.35Å; D135-R139 VanDerWaalsContact O-CG 3.26Å; D135-R139 WeakPolarHBondContact O-CG 3.44Å; D135-R139 PolarHBondContact O-N 3.14Å; D135-R139 PolarHBondContact O-NH1 2.95Å
136E98.2Very high97.6Very high68 Ų6870.4 Ų70.432%0.31832%0.318SS..Hα-helixtrans-59.1-53.2172.1-75.3171.9-172.700111.4K132 K133 Y134 A138 R139 E140K132-E136 WeakPolarHBondContact CE-OE1 3.33Å; K132-E136 WeakPolarHBondContact O-CG 3.48Å; K132-E136 PolarHBondContact O-N 3.01Å; K133-E136 WeakPolarHBondContact CD-OE2 3.42Å; K133-E136 IonicContact NZ-OE2 3.36Å; K133-E136 PolarHBondContact O-N 2.91Å; Y134-E136 VanDerWaalsContact C-N 3.32Å; Y134-E136 PolarHBondContact O-N 3.3Å; E136-A138 PolarHBondContact O-N 2.83Å; E136-R139 PolarHBondContact O-N 3.42Å; E136-E140 WeakPolarHBondContact O-CG 3.21Å; E136-E140 PolarHBondContact O-N 3.25Å
137L97.8Very high97.4Very high36 Ų3671.8 Ų71.819%0.18833%0.326CS..Hα-helixtrans-65.6-39.3-179.2-70.8172.8000112.5Y74 K133 Y134 E140 W141Y74-L137 HydrophobicContact CD1-CB 4.15Å; Y74-L137 HydrophobicContact CE1-CB 4.04Å; Y74-L137 HydrophobicContact CE1-CD1 4.34Å; K133-L137 HydrophobicContact CD-CG 4.49Å; K133-L137 HydrophobicContact CG-CD1 4.25Å; K133-L137 WeakPolarHBondContact O-CG 3.22Å; K133-L137 PolarHBondContact O-N 3.03Å; Y134-L137 PolarHBondContact O-N 2.97Å; L137-E140 PolarHBondContact O-N 3.27Å; L137-W141 PolarHBondContact O-N 3.3Å
138A98.2Very high96.3Very high0 Ų077.3 Ų77.30%036%0.357CS..Hα-helixtrans-63.2-42.8175.900000111.3P44 Y45 Y74 Y134 E136 W141 T142P44-A138 HydrophobicContact CB-CB 3.59Å; P44-A138 HydrophobicContact CG-CB 3.8Å; Y45-A138 HydrophobicContact CE1-CB 4.11Å; Y74-A138 HydrophobicContact CD1-CB 4.29Å; Y134-A138 HydrophobicContact CE1-CB 4.46Å; Y134-A138 WeakPolarHBondContact O-CB 3.38Å; Y134-A138 PolarHBondContact O-N 3.41Å; E136-A138 PolarHBondContact O-N 2.83Å; A138-W141 PolarHBondContact O-N 3.16Å; A138-T142 PolarHBondContact O-N 3.36Å; A138-T142 PolarHBondContact O-OG1 2.84Å
139R98Very high94.2Very high110 Ų11081.1 Ų81.142%0.41539%0.394SS..Hα-helixtrans-62.3-43173-74.2-178.3-164.5102.80.9112.8P44 D135 E136 W141 T142 Q143P44-R139 HydrophobicContact CB-CG 3.75Å; P44-R139 WeakPolarHBondContact O-CA 3.4Å; P44-R139 WeakPolarHBondContact O-CG 3.24Å; D135-R139 WeakPolarHBondContact O-CB 3.35Å; D135-R139 VanDerWaalsContact O-CG 3.26Å; D135-R139 WeakPolarHBondContact O-CG 3.44Å; D135-R139 PolarHBondContact O-N 3.14Å; D135-R139 PolarHBondContact O-NH1 2.95Å; E136-R139 PolarHBondContact O-N 3.42Å; R139-W141 VanDerWaalsContact C-N 3.29Å; R139-W141 PolarHBondContact O-N 3.01Å; R139-T142 PolarHBondContact O-N 2.95Å; R139-Q143 WeakPolarHBondContact O-CG 3.26Å; R139-Q143 PolarHBondContact O-N 2.9Å
140E97.8Very high94Very high104 Ų10479.7 Ų79.749%0.48638%0.38SS..Hα-helixtrans-58.6-42.3175.5-74.4174.7-165.300111.4E136 L137 K144E136-E140 WeakPolarHBondContact O-CG 3.21Å; E136-E140 PolarHBondContact O-N 3.25Å; L137-E140 PolarHBondContact O-N 3.27Å; E140-K144 VanDerWaalsContact O-CB 3.22Å; E140-K144 WeakPolarHBondContact O-CB 3.42Å; E140-K144 PolarHBondContact O-N 3.48Å
141W97.8Very high93.9Very high75 Ų7579.8 Ų79.828%0.28438%0.378SS..Hα-helixtrans-67.6-42.1176.3-8556.7000112.5K72 Y74 L137 A138 R139 K144 Y145K72-W141 HydrophobicContact CB-CE3 4.22Å; K72-W141 HydrophobicContact CB-CZ3 4.05Å; Y74-W141 HydrophobicContact CD2-CD2 4.38Å; Y74-W141 HydrophobicContact CD2-CZ2 4.2Å; L137-W141 PolarHBondContact O-N 3.3Å; A138-W141 PolarHBondContact O-N 3.16Å; R139-W141 VanDerWaalsContact C-N 3.29Å; R139-W141 PolarHBondContact O-N 3.01Å; W141-K144 PolarHBondContact O-N 3.41Å; W141-Y145 HydrophobicContact CB-CD2 4.24Å; W141-Y145 HydrophobicContact CD2-CD2 4.07Å; W141-Y145 AromaticContact CD2-CE2 3.84Å; W141-Y145 HydrophobicContact CD2-CE2 3.84Å; W141-Y145 AromaticContact CE3-CD2 3.88Å; W141-Y145 HydrophobicContact CE3-CD2 3.88Å; W141-Y145 AromaticContact CE3-CE2 3.86Å; W141-Y145 HydrophobicContact CE3-CE2 3.86Å; W141-Y145 HydrophobicContact CG-CD2 4.25Å; W141-Y145 HydrophobicContact CG-CE2 4.2Å; W141-Y145 HydrophobicContact CZ3-CE2 4.38Å; W141-Y145 WeakPolarHBondContact O-CB 3.42Å; W141-Y145 WeakPolarHBondContact O-CD2 3.49Å; W141-Y145 PolarHBondContact O-N 3.04Å
142T98.2Very high93.7Very high3 Ų378.7 Ų78.72%0.01838%0.378CS..Hα-helixtrans-57.3-50.3175-58.90000110.6P44 Y45 F50 A138 R139 K144 A146 M147P44-T142 PolarHBondContact O-OG1 3.27Å; Y45-T142 WeakPolarHBondContact CA-OG1 3.37Å; Y45-T142 WeakPolarHBondContact O-CG2 3.37Å; F50-T142 HydrophobicContact CZ-CG2 4.09Å; A138-T142 PolarHBondContact O-N 3.36Å; A138-T142 PolarHBondContact O-OG1 2.84Å; R139-T142 PolarHBondContact O-N 2.95Å; T142-K144 VanDerWaalsContact C-N 3.29Å; T142-K144 PolarHBondContact O-N 3.44Å; T142-A146 HydrophobicContact CG2-CB 4.28Å; T142-A146 CarbonylContact O-C 3.45Å; T142-A146 WeakPolarHBondContact O-CA 3.41Å; T142-A146 WeakPolarHBondContact O-CB 3.36Å; T142-A146 PolarHBondContact O-N 2.96Å; T142-M147 HydrophobicContact CG2-CE 4.14Å; T142-M147 PolarHBondContact O-N 3.48Å
143Q97.2Very high93.4Very high124 Ų12474.6 Ų74.658%0.57936%0.363SS*.Hα-helixtrans-60.5-39.5177.5-71.2172.127.800112.3R139 M147R139-Q143 WeakPolarHBondContact O-CG 3.26Å; R139-Q143 PolarHBondContact O-N 2.9Å; Q143-M147 HydrophobicContact CB-SD 4.21Å; Q143-M147 HydrophobicContact CG-CE 4.44Å; Q143-M147 HydrophobicContact CG-SD 3.7Å
144K96.8Very high93.2Very high144 Ų14474.8 Ų74.863%0.62637%0.366SS*.Hα-helixtrans-77.7-32.9-175.1-174.6174.2-179.2-176.60114.3E140 W141 T142E140-K144 VanDerWaalsContact O-CB 3.22Å; E140-K144 WeakPolarHBondContact O-CB 3.42Å; E140-K144 PolarHBondContact O-N 3.48Å; W141-K144 PolarHBondContact O-N 3.41Å; T142-K144 VanDerWaalsContact C-N 3.29Å; T142-K144 PolarHBondContact O-N 3.44Å
145Y97.1Very high92.8Very high82 Ų8279.7 Ų79.732%0.32239%0.39SS..Hα-helixtrans-122.3-21.4-167.6-61.4-60.9000114.6T71 K72 W141T71-Y145 VanDerWaalsContact CG2-O 3.29Å; T71-Y145 WeakPolarHBondContact CG2-O 3.14Å; K72-Y145 HydrophobicContact CB-CD1 4.3Å; K72-Y145 HydrophobicContact CB-CD2 3.9Å; K72-Y145 HydrophobicContact CB-CE2 4.41Å; K72-Y145 HydrophobicContact CB-CG 3.84Å; K72-Y145 HydrophobicContact CD-CD1 4.13Å; K72-Y145 HydrophobicContact CD-CE1 3.96Å; K72-Y145 HydrophobicContact CD-CE2 4.42Å; K72-Y145 HydrophobicContact CD-CG 4.45Å; W141-Y145 HydrophobicContact CB-CD2 4.24Å; W141-Y145 HydrophobicContact CD2-CD2 4.07Å; W141-Y145 AromaticContact CD2-CE2 3.84Å; W141-Y145 HydrophobicContact CD2-CE2 3.84Å; W141-Y145 AromaticContact CE3-CD2 3.88Å; W141-Y145 HydrophobicContact CE3-CD2 3.88Å; W141-Y145 AromaticContact CE3-CE2 3.86Å; W141-Y145 HydrophobicContact CE3-CE2 3.86Å; W141-Y145 HydrophobicContact CG-CD2 4.25Å; W141-Y145 HydrophobicContact CG-CE2 4.2Å; W141-Y145 HydrophobicContact CZ3-CE2 4.38Å; W141-Y145 WeakPolarHBondContact O-CB 3.42Å; W141-Y145 WeakPolarHBondContact O-CD2 3.49Å; W141-Y145 PolarHBondContact O-N 3.04Å
146A97.1Very high92.5Very high5 Ų583.4 Ų83.44%0.04141%0.407CS..THydrogen-bonded Turntrans-118.6-15.7-172.500000113.5V49 F50 T71 T142V49-A146 PolarHBondContact N-O 3.36Å; F50-A146 HydrophobicContact CD1-CB 3.93Å; F50-A146 HydrophobicContact CE1-CB 3.52Å; F50-A146 HydrophobicContact CE2-CB 4.23Å; F50-A146 HydrophobicContact CG-CB 4.45Å; F50-A146 HydrophobicContact CZ-CB 3.69Å; T71-A146 HydrophobicContact CG2-CB 3.76Å; T142-A146 HydrophobicContact CG2-CB 4.28Å; T142-A146 CarbonylContact O-C 3.45Å; T142-A146 WeakPolarHBondContact O-CA 3.41Å; T142-A146 WeakPolarHBondContact O-CB 3.36Å; T142-A146 PolarHBondContact O-N 2.96Å
147M93.9Very high92Very high71 Ų7184.6 Ų84.635%0.3541%0.414SS..SBendtrans-90.3131.6170.3-66.3179.6168.900108.5E46 T142 Q143E46-M147 WeakPolarHBondContact O-CE 3.19Å; T142-M147 HydrophobicContact CG2-CE 4.14Å; T142-M147 PolarHBondContact O-N 3.48Å; Q143-M147 HydrophobicContact CB-SD 4.21Å; Q143-M147 HydrophobicContact CG-CE 4.44Å; Q143-M147 HydrophobicContact CG-SD 3.7Å
148D74.3Confident91.5Very high151 Ų15188.7 Ų88.781%0.80743%0.433SS*.  trans-56.1140.2172.9-94.5-23.5000109.5
149P52.2Low90.9Very high195 Ų19596.7 Ų96.7100%1.26647%0.472SS*.  trans-63.20175.626.3-33.2000113.7

Retrieved 149 of 149 residues in 60.7 ms (Link to these results)

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