A0A077ZKQ3_TRITR Loading...

Deoxyribonuclease (DNase) II

AlphaFold DB , UniProt , Accession A0A077ZKQ3, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 296 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
1M48.8Very low64.6Low95 Ų9545.4 Ų45.447%0.46823%0.233SC..  0142.80171.4171.9-98.600110.2L27 C101 T103M1-L27 HydrophobicContact CE-CB 4.23Å; M1-L27 HydrophobicContact CE-CD1 3.72Å; M1-L27 HydrophobicContact CE-CD2 3.63Å; M1-L27 HydrophobicContact CE-CG 4.05Å; M1-L27 HydrophobicContact SD-CD1 4.17Å; M1-L27 HydrophobicContact SD-CD2 3.55Å; M1-L27 VanDerWaalsContact SD-CD2 3.55Å; M1-L27 HydrophobicContact SD-CG 4.44Å; M1-C101 HydrophobicContact SD-CB 4.25Å; M1-C101 PolarHBondContact SD-SG 3.1Å; M1-T103 VanDerWaalsContact C-OG1 3.24Å; M1-T103 VanDerWaalsContact CA-OG1 3.31Å; M1-T103 WeakPolarHBondContact CA-OG1 3.36Å; M1-T103 WeakPolarHBondContact CB-OG1 3.48Å; M1-T103 PolarHBondContact N-OG1 2.92Å; M1-T103 WeakPolarHBondContact O-CB 3.34Å; M1-T103 PolarHBondContact O-OG1 3.16Å
2F58Low64Low151 Ų15153.5 Ų53.566%0.66229%0.287SS*.  trans-79.7146.8176.1-65-85.4000110.7K4F2-K4 PolarHBondContact O-N 3.27Å
3A59.3Low63.6Low30 Ų3059.9 Ų59.925%0.24831%0.314CS..  trans-68.8127.7174.100000111.2C101 F171A3-C101 WeakPolarHBondContact CA-O 3.32Å; A3-F171 HydrophobicContact CB-CE1 3.74Å; A3-F171 HydrophobicContact CB-CE2 3.97Å; A3-F171 HydrophobicContact CB-CZ 3.11Å
4K72.9Confident63.3Low71 Ų7158 Ų5831%0.30930%0.301SS..EExtended strand (participates in β ladder)trans-134.1139.5-177.7-70.5-174.1175.1-169.20110.7F2 N20 V100 C101F2-K4 PolarHBondContact O-N 3.27Å; K4-N20 PolarHBondContact NZ-OD1 3.39Å; K4-V100 WeakPolarHBondContact O-CA 3.33Å; K4-C101 PolarHBondContact N-O 3.25Å; K4-C101 PolarHBondContact O-N 3.3Å
5V69.6Low62.8Low38 Ų3861.3 Ų61.323%0.2331%0.312CS..EExtended strand (participates in β ladder)trans-110.4120.5167.4-179.40000106.8L98 F99 V100 F253 I274 V279 F283V5-L98 HydrophobicContact CG1-CD1 3.66Å; V5-F99 CarbonylContact C-O 3.41Å; V5-F99 WeakPolarHBondContact CA-O 3.49Å; V5-V100 HydrophobicContact CG1-CG2 4.39Å; V5-V100 HydrophobicContact CG2-CG1 4.38Å; V5-V100 HydrophobicContact CG2-CG2 4.19Å; V5-F253 HydrophobicContact CB-CE1 4.48Å; V5-F253 HydrophobicContact CG1-CD1 4.24Å; V5-F253 HydrophobicContact CG1-CE1 3.57Å; V5-F253 HydrophobicContact CG1-CZ 4.2Å; V5-F253 HydrophobicContact CG2-CD1 4.08Å; V5-F253 HydrophobicContact CG2-CE1 4.05Å; V5-I274 HydrophobicContact CG2-CG2 4.26Å; V5-V279 HydrophobicContact CG2-CG1 4.31Å; V5-F283 HydrophobicContact CG1-CE2 4.27Å; V5-F283 HydrophobicContact CG1-CZ 4.35Å
6I75.3Confident62.4Low10 Ų1064.6 Ų64.65%0.05133%0.33CS..EExtended strand (participates in β ladder)trans-116.9118.5177.2-55.8161.5000106.5T8 A17 N20 V24 L98 F99I6-T8 HydrophobicContact CG2-CG2 4Å; I6-A17 HydrophobicContact CG2-CB 3.79Å; I6-N20 HydrophobicContact CD1-CB 3.65Å; I6-N20 WeakPolarHBondContact CD1-O 3.46Å; I6-N20 HydrophobicContact CG1-CB 3.87Å; I6-V24 HydrophobicContact CD1-CG2 3.54Å; I6-L98 CarbonylContact O-C 3.51Å; I6-L98 WeakPolarHBondContact O-CA 3.48Å; I6-F99 HydrophobicContact CB-CB 4.23Å; I6-F99 HydrophobicContact CB-CD2 4.36Å; I6-F99 HydrophobicContact CG2-CD2 4.45Å; I6-F99 PolarHBondContact N-O 2.83Å; I6-F99 PolarHBondContact O-N 3.38Å
7Y71.9Confident62.2Low29 Ų2961.2 Ų61.211%0.11431%0.314CS..EExtended strand (participates in β ladder)trans-109.8115.2170.6-157-17000107A96 A97 L98 I228 I230 D240 S242 W244 F283Y7-A96 HydrophobicContact CE1-CB 4.16Å; Y7-A97 CarbonylContact C-O 3.5Å; Y7-A97 WeakPolarHBondContact CA-O 3.27Å; Y7-A97 WeakPolarHBondContact CD1-O 3.34Å; Y7-L98 HydrophobicContact CG-CD1 4.33Å; Y7-I228 HydrophobicContact CE2-CD1 4.39Å; Y7-I228 WeakPolarHBondContact OH-CD1 3.33Å; Y7-I230 HydrophobicContact CD1-CD1 3.58Å; Y7-I230 HydrophobicContact CD2-CD1 3.89Å; Y7-I230 HydrophobicContact CD2-CG1 4.28Å; Y7-I230 HydrophobicContact CE1-CD1 3.32Å; Y7-I230 HydrophobicContact CE2-CD1 3.64Å; Y7-I230 HydrophobicContact CE2-CG1 4.18Å; Y7-I230 HydrophobicContact CG-CD1 3.89Å; Y7-D240 PolarHBondContact OH-OD2 3.11Å; Y7-S242 PolarHBondContact OH-OG 2.59Å; Y7-S242 VanDerWaalsContact OH-OG 3.09Å; Y7-W244 AromaticContact CE2-NE1 3.68Å; Y7-W244 AromaticContact CZ-NE1 3.83Å; Y7-W244 PolarHBondContact OH-NE1 2.76Å; Y7-F283 AromaticContact CD2-CE1 3.39Å; Y7-F283 HydrophobicContact CD2-CE1 3.39Å; Y7-F283 AromaticContact CD2-CZ 3.39Å; Y7-F283 HydrophobicContact CD2-CZ 3.39Å; Y7-F283 HydrophobicContact CE2-CD1 4.41Å; Y7-F283 AromaticContact CE2-CE1 3.46Å; Y7-F283 HydrophobicContact CE2-CE1 3.46Å; Y7-F283 VanDerWaalsContact CE2-CE1 3.46Å; Y7-F283 AromaticContact CE2-CZ 3.97Å; Y7-F283 HydrophobicContact CE2-CZ 3.97Å; Y7-F283 HydrophobicContact CG-CZ 4.31Å
8T72.9Confident62Low1 Ų161.3 Ų61.31%0.00632%0.318CS..EExtended strand (participates in β ladder)trans-92.1144.1178.960.80000110.2I6 W14 A17 A96 A97 F99I6-T8 HydrophobicContact CG2-CG2 4Å; T8-W14 HydrophobicContact CG2-CD2 4.47Å; T8-W14 HydrophobicContact CG2-CE3 4Å; T8-W14 HydrophobicContact CG2-CZ3 4.16Å; T8-W14 WeakPolarHBondContact OG1-CH2 3.42Å; T8-W14 WeakPolarHBondContact OG1-CZ3 3.41Å; T8-A17 HydrophobicContact CG2-CB 3.82Å; T8-A96 WeakPolarHBondContact O-CA 3.43Å; T8-A96 WeakPolarHBondContact O-CB 3.19Å; T8-A97 PolarHBondContact N-O 3.47Å; T8-A97 PolarHBondContact O-N 3.33Å; T8-A97 PolarHBondContact OG1-N 2.86Å; T8-A97 PolarHBondContact OG1-O 2.97Å; T8-F99 HydrophobicContact CG2-CD2 4.31Å; T8-F99 HydrophobicContact CG2-CE2 3.86Å
9E66.9Low62Low3 Ų363.9 Ų63.91%0.01433%0.333CS..BIsolated β-bridgetrans-84.3146.6164.958.4-142.3-154.600110.4W14 K15 N16 I233E9-W14 VanDerWaalsContact O-CE3 3.31Å; E9-K15 HydrophobicContact CG-CB 4.14Å; E9-K15 VanDerWaalsContact OE1-C 3.26Å; E9-K15 WeakPolarHBondContact OE1-CB 3.49Å; E9-N16 PolarHBondContact OE1-ND2 2.73Å; E9-N16 PolarHBondContact OE2-ND2 2.84Å; E9-I233 HydrophobicContact CB-CB 4.42Å; E9-I233 HydrophobicContact CB-CD1 3.93Å; E9-I233 HydrophobicContact CB-CG2 4.43Å; E9-I233 HydrophobicContact CG-CD1 3.71Å; E9-I233 WeakPolarHBondContact OE1-CD1 3.32Å
10S58.9Low62.6Low31 Ų3164 Ų6422%0.21733%0.333CS..PPolyproline II helixtrans-87.4126.4169.8-174.60000110.6A93 E94 K95S10-A93 PolarHBondContact OG-O 2.9Å; S10-E94 PolarHBondContact OG-O 3.24Å; S10-E94 VanDerWaalsContact OG-O 3.12Å; S10-K95 PolarHBondContact OG-N 3Å
11T56.4Low63.1Low40 Ų4061.2 Ų61.225%0.24532%0.319CS..SBendtrans-140.7-169.3155.6750000107.7E13 K15T11-E13 PolarHBondContact O-N 2.74Å; T11-E13 PolarHBondContact OG1-N 2.95Å; T11-E13 PolarHBondContact OG1-O 3.1Å; T11-K15 HydrophobicContact CG2-CD 4.3Å
12T57Low64.5Low143 Ų14362.4 Ų62.488%0.87732%0.323SS*.SBendtrans-58.4-15.9171.349.80000113.5
13E58.8Low65.6Low137 Ų13759.5 Ų59.564%0.6431%0.312SS*.SBendtrans-138.8155.7172.2-62.9-17916200110.3T11 K15T11-E13 PolarHBondContact O-N 2.74Å; T11-E13 PolarHBondContact OG1-N 2.95Å; T11-E13 PolarHBondContact OG1-O 3.1Å; E13-K15 PolarHBondContact O-N 2.83Å
14W59.8Low66.6Low33 Ų3358.4 Ų58.413%0.12530%0.302CS..  trans-68.9116.2170.7-63.7115.4000110T8 E9 T18 L21 P91 D92 A93 K95 A97T8-W14 HydrophobicContact CG2-CD2 4.47Å; T8-W14 HydrophobicContact CG2-CE3 4Å; T8-W14 HydrophobicContact CG2-CZ3 4.16Å; T8-W14 WeakPolarHBondContact OG1-CH2 3.42Å; T8-W14 WeakPolarHBondContact OG1-CZ3 3.41Å; E9-W14 VanDerWaalsContact O-CE3 3.31Å; W14-T18 WeakPolarHBondContact O-CG2 3.23Å; W14-L21 HydrophobicContact CB-CD2 3.88Å; W14-L21 HydrophobicContact CD2-CD2 3.97Å; W14-L21 HydrophobicContact CG-CD2 3.46Å; W14-L21 VanDerWaalsContact CG-CD2 3.46Å; W14-P91 HydrophobicContact CZ2-CB 4.29Å; W14-P91 HydrophobicContact CZ2-CG 4.49Å; W14-P91 PolarHBondContact NE1-O 2.77Å; W14-D92 WeakPolarHBondContact CZ2-O 3.24Å; W14-A93 HydrophobicContact CD2-CB 3.72Å; W14-A93 HydrophobicContact CE3-CB 4.14Å; W14-A93 HydrophobicContact CG-CB 3.98Å; W14-A93 HydrophobicContact CZ2-CB 4.27Å; W14-K95 WeakPolarHBondContact CH2-O 3.44Å; W14-K95 WeakPolarHBondContact CZ3-O 3.38Å; W14-A97 HydrophobicContact CH2-CB 3.88Å
15K56.1Low67Low108 Ų10856.3 Ų56.347%0.4729%0.294SS..BIsolated β-bridgetrans-104.4157.2175.2-71.7-179.8-174.1178.50111.2E9 T11 E13 A17E9-K15 HydrophobicContact CG-CB 4.14Å; E9-K15 VanDerWaalsContact OE1-C 3.26Å; E9-K15 WeakPolarHBondContact OE1-CB 3.49Å; T11-K15 HydrophobicContact CG2-CD 4.3Å; E13-K15 PolarHBondContact O-N 2.83Å; K15-A17 PolarHBondContact O-N 2.92Å
16N55Low67.5Low113 Ų11361.9 Ų61.960%0.60432%0.315SS*.SBendtrans58.9-11.7175.5-65.9-35000118.7E9 D231E9-N16 PolarHBondContact OE1-ND2 2.73Å; E9-N16 PolarHBondContact OE2-ND2 2.84Å; N16-D231 PolarHBondContact ND2-OD2 2.93Å
17A59.1Low67.9Low7 Ų762.5 Ų62.56%0.05832%0.318CS..  trans-112.15.617800000113.8I6 T8 K15 D19 N20 L21I6-A17 HydrophobicContact CG2-CB 3.79Å; T8-A17 HydrophobicContact CG2-CB 3.82Å; K15-A17 PolarHBondContact O-N 2.92Å; A17-D19 PolarHBondContact O-N 3.21Å; A17-N20 PolarHBondContact O-N 3.08Å; A17-L21 VanDerWaalsContact O-CB 3.24Å; A17-L21 WeakPolarHBondContact O-CB 3.31Å; A17-L21 PolarHBondContact O-N 2.91Å
18T58.5Low68.3Low64 Ų6461.2 Ų61.239%0.39331%0.314SS..Hα-helixtrans-51.6-54.2-16846.40000112.9W14 N20 L21 E22W14-T18 WeakPolarHBondContact O-CG2 3.23Å; T18-N20 VanDerWaalsContact C-N 3.34Å; T18-N20 PolarHBondContact O-N 3.06Å; T18-L21 PolarHBondContact O-N 2.64Å; T18-E22 WeakPolarHBondContact O-CB 3.33Å; T18-E22 VanDerWaalsContact O-CG 3.27Å; T18-E22 WeakPolarHBondContact O-CG 2.94Å; T18-E22 PolarHBondContact O-N 3.37Å
19D62.6Low68.6Low111 Ų11161.7 Ų61.759%0.59432%0.319SS*.Hα-helixtrans-64.3-39.7-176.1-62.3-1.5000112.4A17 Q23A17-D19 PolarHBondContact O-N 3.21Å; D19-Q23 WeakPolarHBondContact O-CG 3.46Å; D19-Q23 PolarHBondContact O-N 3.36Å; D19-Q23 VanDerWaalsContact O-N 3.16Å
20N73Confident69Low64 Ų6463.8 Ų63.834%0.34233%0.332SS..Hα-helixtrans-73.7-36.8179.5-74.2-48.3000111.3K4 I6 A17 T18 Q23 V24K4-N20 PolarHBondContact NZ-OD1 3.39Å; I6-N20 HydrophobicContact CD1-CB 3.65Å; I6-N20 WeakPolarHBondContact CD1-O 3.46Å; I6-N20 HydrophobicContact CG1-CB 3.87Å; A17-N20 PolarHBondContact O-N 3.08Å; T18-N20 VanDerWaalsContact C-N 3.34Å; T18-N20 PolarHBondContact O-N 3.06Å; N20-Q23 WeakPolarHBondContact O-CB 3.36Å; N20-Q23 PolarHBondContact O-N 3.28Å; N20-V24 PolarHBondContact O-N 3.02Å; N20-V24 VanDerWaalsContact O-N 3.16Å
21L73.7Confident69.9Low6 Ų662.4 Ų62.43%0.03132%0.322CS..Hα-helixtrans-69.3-40.7176-176.261.8000111W14 A17 T18 Q23 V24 I25 P91 F99W14-L21 HydrophobicContact CB-CD2 3.88Å; W14-L21 HydrophobicContact CD2-CD2 3.97Å; W14-L21 HydrophobicContact CG-CD2 3.46Å; W14-L21 VanDerWaalsContact CG-CD2 3.46Å; A17-L21 VanDerWaalsContact O-CB 3.24Å; A17-L21 WeakPolarHBondContact O-CB 3.31Å; A17-L21 PolarHBondContact O-N 2.91Å; T18-L21 PolarHBondContact O-N 2.64Å; L21-Q23 VanDerWaalsContact C-N 3.26Å; L21-Q23 PolarHBondContact O-N 3.46Å; L21-V24 CarbonylContact O-C 3.55Å; L21-V24 WeakPolarHBondContact O-CA 3.42Å; L21-V24 WeakPolarHBondContact O-CB 3.46Å; L21-V24 PolarHBondContact O-N 2.82Å; L21-I25 HydrophobicContact CG-CD1 3.96Å; L21-I25 HydrophobicContact CG-CG1 4.4Å; L21-I25 VanDerWaalsContact O-CG1 3.29Å; L21-I25 WeakPolarHBondContact O-CG1 3.34Å; L21-I25 PolarHBondContact O-N 3.1Å; L21-P91 HydrophobicContact CD1-CG 4.02Å; L21-P91 HydrophobicContact CD2-CG 4.25Å; L21-P91 HydrophobicContact CG-CG 4.43Å; L21-F99 HydrophobicContact CD1-CD2 4.38Å; L21-F99 HydrophobicContact CD1-CE1 4.13Å; L21-F99 HydrophobicContact CD1-CE2 3.76Å; L21-F99 HydrophobicContact CD1-CZ 3.58Å
22E79.6Confident70.7Confident120 Ų12062.1 Ų62.156%0.56132%0.319SS*.Hα-helixtrans-58.6-38.8172.7-78.1-179.1-175.400111.7T18 I25 K26T18-E22 WeakPolarHBondContact O-CB 3.33Å; T18-E22 VanDerWaalsContact O-CG 3.27Å; T18-E22 WeakPolarHBondContact O-CG 2.94Å; T18-E22 PolarHBondContact O-N 3.37Å; E22-I25 PolarHBondContact O-N 3.44Å; E22-K26 WeakPolarHBondContact O-CB 3.25Å; E22-K26 PolarHBondContact O-N 3.23Å
23Q79.3Confident71.1Confident91 Ų9162 Ų6243%0.42531%0.306SS..Hα-helixtrans-63.3-40.5172.5-72.5172.615.100112.4D19 N20 L21 L27D19-Q23 WeakPolarHBondContact O-CG 3.46Å; D19-Q23 PolarHBondContact O-N 3.36Å; D19-Q23 VanDerWaalsContact O-N 3.16Å; N20-Q23 WeakPolarHBondContact O-CB 3.36Å; N20-Q23 PolarHBondContact O-N 3.28Å; L21-Q23 VanDerWaalsContact C-N 3.26Å; L21-Q23 PolarHBondContact O-N 3.46Å; Q23-L27 VanDerWaalsContact O-CB 3.3Å; Q23-L27 WeakPolarHBondContact O-CB 3.38Å; Q23-L27 PolarHBondContact O-N 3.12Å
24V80.8Confident71.8Confident6 Ų658.6 Ų58.64%0.03629%0.29CS..Hα-helixtrans-67.1-43175.8170.30000111.6I6 N20 L21 L27 A28 L74 W81 F99I6-V24 HydrophobicContact CD1-CG2 3.54Å; N20-V24 PolarHBondContact O-N 3.02Å; N20-V24 VanDerWaalsContact O-N 3.16Å; L21-V24 CarbonylContact O-C 3.55Å; L21-V24 WeakPolarHBondContact O-CA 3.42Å; L21-V24 WeakPolarHBondContact O-CB 3.46Å; L21-V24 PolarHBondContact O-N 2.82Å; V24-L27 WeakPolarHBondContact O-CB 3.33Å; V24-L27 PolarHBondContact O-N 3.03Å; V24-A28 PolarHBondContact O-N 3.17Å; V24-L74 HydrophobicContact CG1-CD1 4.01Å; V24-L74 HydrophobicContact CG1-CD2 3.72Å; V24-W81 HydrophobicContact CG1-CH2 3.84Å; V24-F99 HydrophobicContact CG1-CD1 3.97Å; V24-F99 HydrophobicContact CG1-CE1 4.37Å
25I80.9Confident72.6Confident28 Ų2862.2 Ų62.214%0.14431%0.308CS..Hα-helixtrans-61.7-46.5175.6-66.6164.8000109.7L21 E22 L27 A28 G29 W81 K90 P91L21-I25 HydrophobicContact CG-CD1 3.96Å; L21-I25 HydrophobicContact CG-CG1 4.4Å; L21-I25 VanDerWaalsContact O-CG1 3.29Å; L21-I25 WeakPolarHBondContact O-CG1 3.34Å; L21-I25 PolarHBondContact O-N 3.1Å; E22-I25 PolarHBondContact O-N 3.44Å; I25-L27 VanDerWaalsContact C-N 3.33Å; I25-L27 PolarHBondContact O-N 3.1Å; I25-A28 PolarHBondContact O-N 2.99Å; I25-G29 PolarHBondContact O-N 3.43Å; I25-W81 HydrophobicContact CG1-CZ2 4.48Å; I25-K90 HydrophobicContact CD1-CG 4.4Å; I25-P91 HydrophobicContact CD1-CG 4.28Å; I25-P91 HydrophobicContact CG1-CG 4.36Å
26K82Confident73.8Confident155 Ų15562.2 Ų62.267%0.67431%0.31SS*.Hα-helixtrans-60.9-42.5176.5-174.2177.5-179.1-179.60111.4E22 G29 T30E22-K26 WeakPolarHBondContact O-CB 3.25Å; E22-K26 PolarHBondContact O-N 3.23Å; K26-G29 CarbonylContact O-C 3.52Å; K26-G29 PolarHBondContact O-N 3.27Å; K26-T30 WeakPolarHBondContact O-CG2 3.23Å; K26-T30 PolarHBondContact O-N 3.47Å
27L81.9Confident75.4Confident22 Ų2257.2 Ų57.212%0.11528%0.284CS..Hα-helixtrans-60.3-51.2176.4-175.373.4000111.4M1 Q23 V24 I25 G29 T30 A31 W72 C101M1-L27 HydrophobicContact CE-CB 4.23Å; M1-L27 HydrophobicContact CE-CD1 3.72Å; M1-L27 HydrophobicContact CE-CD2 3.63Å; M1-L27 HydrophobicContact CE-CG 4.05Å; M1-L27 HydrophobicContact SD-CD1 4.17Å; M1-L27 HydrophobicContact SD-CD2 3.55Å; M1-L27 VanDerWaalsContact SD-CD2 3.55Å; M1-L27 HydrophobicContact SD-CG 4.44Å; Q23-L27 VanDerWaalsContact O-CB 3.3Å; Q23-L27 WeakPolarHBondContact O-CB 3.38Å; Q23-L27 PolarHBondContact O-N 3.12Å; V24-L27 WeakPolarHBondContact O-CB 3.33Å; V24-L27 PolarHBondContact O-N 3.03Å; I25-L27 VanDerWaalsContact C-N 3.33Å; I25-L27 PolarHBondContact O-N 3.1Å; L27-G29 VanDerWaalsContact C-N 3.27Å; L27-G29 PolarHBondContact O-N 2.83Å; L27-T30 PolarHBondContact O-N 3.36Å; L27-T30 PolarHBondContact O-OG1 3.12Å; L27-A31 PolarHBondContact O-N 2.76Å; L27-W72 HydrophobicContact CD1-CD2 3.82Å; L27-W72 HydrophobicContact CD1-CE3 4.47Å; L27-W72 HydrophobicContact CD1-CG 3.99Å; L27-W72 HydrophobicContact CD1-CZ2 4.04Å; L27-W72 HydrophobicContact CD2-CD2 3.58Å; L27-W72 HydrophobicContact CD2-CE3 3.38Å; L27-W72 HydrophobicContact CD2-CG 4.17Å; L27-W72 HydrophobicContact CD2-CH2 4.14Å; L27-W72 HydrophobicContact CD2-CZ2 4.29Å; L27-W72 HydrophobicContact CD2-CZ3 3.69Å; L27-W72 HydrophobicContact CG-CD2 3.73Å; L27-W72 HydrophobicContact CG-CE3 3.89Å; L27-W72 HydrophobicContact CG-CG 4.37Å; L27-W72 HydrophobicContact CG-CH2 3.85Å; L27-W72 HydrophobicContact CG-CZ2 3.68Å; L27-W72 HydrophobicContact CG-CZ3 3.95Å; L27-W72 WeakPolarHBondContact O-CZ2 3.42Å; L27-C101 VanDerWaalsContact CD2-SG 3.53Å
28A80.9Confident77Confident3 Ų356.9 Ų56.93%0.02528%0.281CS..Hα-helixtrans-59.2-40.117500000111.6V24 I25 T30 A31 W81 P82V24-A28 PolarHBondContact O-N 3.17Å; I25-A28 PolarHBondContact O-N 2.99Å; A28-T30 PolarHBondContact O-N 3.47Å; A28-A31 VanDerWaalsContact O-CB 3.31Å; A28-A31 WeakPolarHBondContact O-CB 3.4Å; A28-A31 PolarHBondContact O-N 3.43Å; A28-W81 HydrophobicContact CB-CH2 3.76Å; A28-W81 HydrophobicContact CB-CZ2 3.7Å; A28-P82 HydrophobicContact CB-CB 4.22Å
29G78.9Confident78.7Confident10 Ų1053.9 Ų53.910%0.10326%0.263CS..Hα-helixtrans-62.5-35.6175.300000114.3I25 K26 L27 A31 I32I25-G29 PolarHBondContact O-N 3.43Å; K26-G29 CarbonylContact O-C 3.52Å; K26-G29 PolarHBondContact O-N 3.27Å; L27-G29 VanDerWaalsContact C-N 3.27Å; L27-G29 PolarHBondContact O-N 2.83Å; G29-A31 VanDerWaalsContact C-N 3.32Å; G29-I32 PolarHBondContact O-N 2.79Å
30T76.9Confident80.3Confident48 Ų4848.6 Ų48.629%0.29424%0.235SC..Hα-helixtrans-66.4-33.7175.851.70000112.5K26 L27 A28 I32 K33K26-T30 WeakPolarHBondContact O-CG2 3.23Å; K26-T30 PolarHBondContact O-N 3.47Å; L27-T30 PolarHBondContact O-N 3.36Å; L27-T30 PolarHBondContact O-OG1 3.12Å; A28-T30 PolarHBondContact O-N 3.47Å; T30-I32 PolarHBondContact O-N 3Å; T30-K33 PolarHBondContact O-N 2.02Å
31A77.1Confident81.4Confident1 Ų145.6 Ų45.61%0.00822%0.218CC..Hα-helixtrans-60.4-28.5175.700000113L27 A28 G29 V39 A64 W72 F84L27-A31 PolarHBondContact O-N 2.76Å; A28-A31 VanDerWaalsContact O-CB 3.31Å; A28-A31 WeakPolarHBondContact O-CB 3.4Å; A28-A31 PolarHBondContact O-N 3.43Å; G29-A31 VanDerWaalsContact C-N 3.32Å; A31-V39 HydrophobicContact CB-CG1 4.17Å; A31-V39 HydrophobicContact CB-CG2 3.76Å; A31-V39 WeakPolarHBondContact O-CG2 3.46Å; A31-A64 HydrophobicContact CB-CB 4.36Å; A31-W72 HydrophobicContact CB-CH2 4.22Å; A31-W72 HydrophobicContact CB-CZ2 3.95Å; A31-F84 HydrophobicContact CB-CE1 4.27Å
32I72Confident82.5Confident35 Ų3545.4 Ų45.418%0.17922%0.217CC..Hα-helixtrans-80.7-28.5-174.1-66.6163.4000112.5G29 T30 D83 F84 K87G29-I32 PolarHBondContact O-N 2.79Å; T30-I32 PolarHBondContact O-N 3Å; I32-D83 VanDerWaalsContact CD1-O 3.32Å; I32-D83 WeakPolarHBondContact CD1-O 3.28Å; I32-F84 HydrophobicContact CD1-CD1 4.12Å; I32-F84 HydrophobicContact CG1-CB 4.18Å; I32-F84 HydrophobicContact CG1-CD1 3.51Å; I32-F84 HydrophobicContact CG1-CE1 4.35Å; I32-F84 HydrophobicContact CG1-CG 4.26Å; I32-F84 VanDerWaalsContact CG2-O 3.29Å; I32-F84 WeakPolarHBondContact CG2-O 3.5Å; I32-K87 HydrophobicContact CB-CB 4.33Å; I32-K87 HydrophobicContact CD1-CB 4.19Å; I32-K87 HydrophobicContact CG2-CB 4.18Å
33K67.1Low83.4Confident141 Ų14139.7 Ų39.761%0.61319%0.191SC*.Hα-helixtrans-97.5-22-166.5-84.5-177.3136.3178.20115.1T30 K87T30-K33 PolarHBondContact O-N 2.02Å; K33-K87 HydrophobicContact CD-CD 3.57Å; K33-K87 VanDerWaalsContact CE-CE 3.46Å; K33-K87 HydrophobicContact CG-CD 3.97Å
34E73.2Confident84.2Confident64 Ų6435.7 Ų35.730%0.29917%0.172SC..  trans-99.2115.8-167.2-66-175.6-153.600110.6E36 V37 K66 Q127E34-E36 PolarHBondContact O-N 3.35Å; E34-E36 VanDerWaalsContact O-N 3.14Å; E34-V37 HydrophobicContact CB-CB 4.03Å; E34-V37 HydrophobicContact CB-CG2 3.46Å; E34-V37 VanDerWaalsContact CB-CG2 3.46Å; E34-V37 HydrophobicContact CG-CG2 4.28Å; E34-V37 PolarHBondContact O-N 3.02Å; E34-V37 VanDerWaalsContact O-N 3.13Å; E34-V37 WeakPolarHBondContact OE2-CG2 3.4Å; E34-K66 WeakPolarHBondContact OE2-CE 3.31Å; E34-K66 IonicContact OE2-NZ 3.47Å; E34-K66 PolarHBondContact OE2-NZ 2.81Å; E34-Q127 PolarHBondContact O-NE2 2.9Å
35E75.9Confident85Confident109 Ų10936.6 Ų36.651%0.50918%0.176SC..THydrogen-bonded Turntrans-65-13.2174.7-59.2-160.9135.800112.8Q129 K130E35-Q129 CarbonylContact O-C 3.57Å; E35-Q129 VanDerWaalsContact O-CA 3.28Å; E35-Q129 WeakPolarHBondContact O-CA 3.2Å; E35-K130 HydrophobicContact CB-CD 4.37Å; E35-K130 HydrophobicContact CG-CD 4.37Å; E35-K130 PolarHBondContact O-N 3.15Å; E35-K130 IonicContact OE1-NZ 3.9Å; E35-K130 PolarHBondContact OE1-NZ 3.05Å
36E82.2Confident85.7Confident108 Ų10835.3 Ų35.351%0.50517%0.169SC..THydrogen-bonded Turntrans-93.92.1178.4-59.9-178.7161.900113.2E34 Q129E34-E36 PolarHBondContact O-N 3.35Å; E34-E36 VanDerWaalsContact O-N 3.14Å; E36-Q129 PolarHBondContact O-OE1 2.8Å
37V88.6Confident86.3Confident9 Ų928.7 Ų28.76%0.05514%0.142CC..EExtended strand (participates in β ladder)trans-108132.3-178.7177.80000110.3E34 V39 A64 K66 Q127E34-V37 HydrophobicContact CB-CB 4.03Å; E34-V37 HydrophobicContact CB-CG2 3.46Å; E34-V37 VanDerWaalsContact CB-CG2 3.46Å; E34-V37 HydrophobicContact CG-CG2 4.28Å; E34-V37 PolarHBondContact O-N 3.02Å; E34-V37 VanDerWaalsContact O-N 3.13Å; E34-V37 WeakPolarHBondContact OE2-CG2 3.4Å; V37-V39 HydrophobicContact CG1-CG2 3.81Å; V37-A64 HydrophobicContact CG1-CB 4Å; V37-K66 HydrophobicContact CG2-CD 4.32Å; V37-K66 HydrophobicContact CG2-CG 3.77Å; V37-Q127 PolarHBondContact O-NE2 2.04Å
38N91.9Very high86.7Confident0 Ų034 Ų340%017%0.17CC..EExtended strand (participates in β ladder)trans-86.8138.9167.2-53.6-84.1000108.7A64 W65 Q127 S128 Q129 L138N38-A64 CarbonylContact O-C 3.56Å; N38-A64 WeakPolarHBondContact O-CA 3.36Å; N38-A64 WeakPolarHBondContact O-CB 2.96Å; N38-W65 HydrophobicContact CB-CD2 3.75Å; N38-W65 VanDerWaalsContact CB-CE2 3.42Å; N38-W65 HydrophobicContact CB-CE3 4.05Å; N38-W65 HydrophobicContact CB-CG 4.38Å; N38-W65 HydrophobicContact CB-CH2 3.76Å; N38-W65 HydrophobicContact CB-CZ2 3.45Å; N38-W65 VanDerWaalsContact CB-CZ2 3.45Å; N38-W65 HydrophobicContact CB-CZ3 4.05Å; N38-W65 WeakPolarHBondContact CB-O 3.16Å; N38-W65 PolarHBondContact N-O 2.98Å; N38-W65 PolarHBondContact ND2-NE1 3.09Å; N38-W65 PolarHBondContact ND2-O 2.78Å; N38-W65 PolarHBondContact O-N 3.44Å; N38-Q127 CarbonylContact C-O 3.54Å; N38-Q127 VanDerWaalsContact CA-O 3.28Å; N38-Q127 WeakPolarHBondContact CA-O 3.22Å; N38-S128 WeakPolarHBondContact OD1-CA 3.3Å; N38-Q129 PolarHBondContact ND2-OE1 3.43Å; N38-Q129 VanDerWaalsContact ND2-OE1 3.09Å; N38-Q129 PolarHBondContact OD1-N 3.14Å; N38-L138 PolarHBondContact OD1-N 3.07Å; N38-L138 VanDerWaalsContact OD1-N 3.15Å
39V94Very high87.3Confident0 Ų038 Ų380%019%0.187CC..EExtended strand (participates in β ladder)trans-140.8138.8-175.8-172.10000109.9A31 V37 V62 L63 A64 F84 F125 Y126 Q127A31-V39 HydrophobicContact CB-CG1 4.17Å; A31-V39 HydrophobicContact CB-CG2 3.76Å; A31-V39 WeakPolarHBondContact O-CG2 3.46Å; V37-V39 HydrophobicContact CG1-CG2 3.81Å; V39-V62 HydrophobicContact CG1-CG1 4.1Å; V39-L63 CarbonylContact C-O 3.56Å; V39-L63 WeakPolarHBondContact CA-O 2.97Å; V39-A64 HydrophobicContact CG2-CB 4.15Å; V39-F84 HydrophobicContact CG1-CD1 4.31Å; V39-F84 HydrophobicContact CG1-CE1 3.59Å; V39-F84 HydrophobicContact CG1-CZ 3.9Å; V39-F125 HydrophobicContact CB-CD1 4.37Å; V39-F125 HydrophobicContact CB-CE1 3.98Å; V39-F125 HydrophobicContact CG1-CD1 3.98Å; V39-F125 HydrophobicContact CG1-CE1 3.94Å; V39-Y126 CarbonylContact O-C 3.57Å; V39-Y126 WeakPolarHBondContact O-CA 3.44Å; V39-Q127 HydrophobicContact CB-CB 4.28Å; V39-Q127 HydrophobicContact CG2-CB 4.5Å; V39-Q127 PolarHBondContact N-O 2.59Å; V39-Q127 PolarHBondContact O-N 2.83Å
40I96.1Very high88.1Confident1 Ų149.3 Ų49.31%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-128.3116.6165.1-58.6176.9000107.4V62 L63 W65 I123 L138 L144 L147 T148I40-V62 WeakPolarHBondContact O-CA 3.37Å; I40-L63 PolarHBondContact N-O 3.16Å; I40-L63 PolarHBondContact O-N 3.2Å; I40-W65 HydrophobicContact CD1-CH2 4.19Å; I40-W65 HydrophobicContact CD1-CZ3 4.34Å; I40-W65 HydrophobicContact CG1-CH2 4.36Å; I40-W65 HydrophobicContact CG1-CZ3 4.31Å; I40-I123 HydrophobicContact CG2-CD1 3.78Å; I40-I123 HydrophobicContact CG2-CG2 4.26Å; I40-L138 HydrophobicContact CD1-CD1 3.75Å; I40-L138 HydrophobicContact CG1-CD1 4.12Å; I40-L144 HydrophobicContact CD1-CB 4.25Å; I40-L144 HydrophobicContact CD1-CD2 4.21Å; I40-L147 HydrophobicContact CD1-CB 4.35Å; I40-L147 HydrophobicContact CD1-CD1 3.9Å; I40-T148 HydrophobicContact CD1-CG2 4.49Å
41G96.1Very high88.9Confident0 Ų051 Ų510%024%0.241CC..EExtended strand (participates in β ladder)trans-109.6127.3174.400000110.8Y124 F125G41-Y124 VanDerWaalsContact C-CE1 3.48Å; G41-Y124 WeakPolarHBondContact O-CD1 3.47Å; G41-Y124 PolarHBondContact O-N 2.8Å; G41-F125 PolarHBondContact N-O 3.08Å; G41-F125 PolarHBondContact O-N 3.18Å
42Y97.8Very high89.8Confident3 Ų353 Ų531%0.01225%0.253CS..EExtended strand (participates in β ladder)trans-134.7143.2178.961.5-89.5000111.8A59 K60 G61 Y73 P121 I122 I123Y42-A59 HydrophobicContact CD2-CB 3.89Å; Y42-A59 HydrophobicContact CE2-CB 3.75Å; Y42-K60 VanDerWaalsContact CE2-C 3.4Å; Y42-K60 CarbonylContact O-C 3.55Å; Y42-K60 VanDerWaalsContact O-CA 3.31Å; Y42-K60 WeakPolarHBondContact O-CA 3.06Å; Y42-G61 WeakPolarHBondContact CD1-O 3.49Å; Y42-G61 VanDerWaalsContact CE2-N 3.3Å; Y42-G61 VanDerWaalsContact CZ-CA 3.49Å; Y42-G61 PolarHBondContact N-O 2.86Å; Y42-G61 PolarHBondContact O-N 2.58Å; Y42-Y73 HydrophobicContact CE1-CE2 4.43Å; Y42-Y73 WeakPolarHBondContact OH-CE2 3.08Å; Y42-Y73 VanDerWaalsContact OH-CZ 3.31Å; Y42-Y73 PolarHBondContact OH-OH 2.87Å; Y42-P121 HydrophobicContact CD2-CB 3.62Å; Y42-P121 HydrophobicContact CE2-CB 4.3Å; Y42-P121 HydrophobicContact CG-CB 3.77Å; Y42-I122 CarbonylContact C-O 3.55Å; Y42-I122 WeakPolarHBondContact CA-O 3.11Å; Y42-I122 VanDerWaalsContact CB-O 3.24Å; Y42-I122 WeakPolarHBondContact CB-O 3.2Å; Y42-I123 HydrophobicContact CD1-CD1 4.42Å; Y42-I123 HydrophobicContact CG-CD1 4.31Å
43S97.6Very high90.8Very high0 Ų054.2 Ų54.20%026%0.259CS..EExtended strand (participates in β ladder)trans-166.8139.3-179.9179.80000109.3F45 P46 A59 K60 I122S43-F45 PolarHBondContact O-N 2.9Å; S43-F45 PolarHBondContact OG-N 3.34Å; S43-F45 PolarHBondContact OG-O 3.03Å; S43-F45 VanDerWaalsContact OG-O 3.13Å; S43-P46 WeakPolarHBondContact O-CD 3.34Å; S43-A59 WeakPolarHBondContact CA-O 3.36Å; S43-K60 WeakPolarHBondContact OG-CE 3.43Å; S43-I122 PolarHBondContact N-O 2.84Å
44N97.1Very high91.8Very high7 Ų753.7 Ų53.74%0.03726%0.263CS..SBendtrans-78.4-6.5168.782.1-41.6000113.5T52 I53 S57 A59 K60 I122N44-T52 WeakPolarHBondContact ND2-CG2 3.26Å; N44-I53 PolarHBondContact ND2-O 3.2Å; N44-I53 PolarHBondContact O-N 3.34Å; N44-S57 VanDerWaalsContact CB-O 3.26Å; N44-S57 WeakPolarHBondContact CB-O 3.29Å; N44-A59 PolarHBondContact N-O 3.27Å; N44-K60 WeakPolarHBondContact OD1-CE 3.28Å; N44-K60 PolarHBondContact OD1-NZ 3.41Å; N44-I122 HydrophobicContact CB-CD1 3.78Å
45F96.7Very high92.6Very high25 Ų2556.2 Ų56.211%0.1129%0.286CS..SBendtrans-143.271172.4-162.4-170.9000109.6S43 F49 T52 D79 K80S43-F45 PolarHBondContact O-N 2.9Å; S43-F45 PolarHBondContact OG-N 3.34Å; S43-F45 PolarHBondContact OG-O 3.03Å; S43-F45 VanDerWaalsContact OG-O 3.13Å; F45-F49 HydrophobicContact CD2-CB 3.84Å; F45-F49 HydrophobicContact CE2-CB 3.99Å; F45-F49 WeakPolarHBondContact CE2-O 3.41Å; F45-T52 HydrophobicContact CB-CG2 4.24Å; F45-T52 WeakPolarHBondContact CD1-OG1 3.44Å; F45-D79 HydrophobicContact CD1-CB 3.64Å; F45-D79 HydrophobicContact CE1-CB 4.24Å; F45-D79 HydrophobicContact CG-CB 4.37Å; F45-K80 HydrophobicContact CD2-CG 4.32Å; F45-K80 HydrophobicContact CE1-CG 4.44Å; F45-K80 HydrophobicContact CE2-CG 4.21Å; F45-K80 HydrophobicContact CZ-CD 4.42Å; F45-K80 HydrophobicContact CZ-CG 4.28Å; F45-K80 WeakPolarHBondContact O-CA 3.33Å; F45-K80 PolarHBondContact O-N 2.78Å
46P96Very high93.3Very high1 Ų151.9 Ų51.91%0.00627%0.271CS..  trans-72.7169.3-178.131.7-34.5000111.3S43 F49 Y124S43-P46 WeakPolarHBondContact O-CD 3.34Å; P46-F49 HydrophobicContact CG-CB 4.43Å; P46-F49 HydrophobicContact CG-CD1 3.91Å; P46-F49 HydrophobicContact CG-CD2 3.44Å; P46-F49 VanDerWaalsContact CG-CD2 3.44Å; P46-F49 HydrophobicContact CG-CE1 3.94Å; P46-F49 HydrophobicContact CG-CE2 3.46Å; P46-F49 VanDerWaalsContact CG-CE2 3.46Å; P46-F49 HydrophobicContact CG-CG 3.66Å; P46-F49 HydrophobicContact CG-CZ 3.71Å; P46-F49 PolarHBondContact O-N 3.02Å; P46-Y124 HydrophobicContact CB-CD1 3.67Å; P46-Y124 HydrophobicContact CB-CD2 3.59Å; P46-Y124 HydrophobicContact CB-CE1 4.1Å; P46-Y124 HydrophobicContact CB-CE2 4.02Å; P46-Y124 HydrophobicContact CB-CG 3.39Å; P46-Y124 HydrophobicContact CG-CG 4.13Å
47P94Very high94Very high15 Ų1546.7 Ų46.710%0.09725%0.247CC..THydrogen-bonded Turntrans-51148.4173.7-18.221.6000112.3F49 K80 P82 D83 Y124P47-F49 PolarHBondContact O-N 3.21Å; P47-F49 VanDerWaalsContact O-N 3.07Å; P47-K80 WeakPolarHBondContact CG-O 3.25Å; P47-P82 WeakPolarHBondContact CD-O 3.5Å; P47-P82 WeakPolarHBondContact CG-O 3.46Å; P47-D83 HydrophobicContact CB-CB 4.09Å; P47-D83 HydrophobicContact CG-CB 3.87Å; P47-Y124 HydrophobicContact CG-CE2 4.36Å
48N91Very high94.3Very high134 Ų13447.3 Ų47.372%0.71725%0.252SS*.THydrogen-bonded Turntrans67.2-5.5179.4-52.3-55.1000116.6
49F94.2Very high94.6Very high87 Ų8747.3 Ų47.338%0.38225%0.252SS..  trans-70.3140.6172.1-85.3-137.2000110.4F45 P46 P47 I53F45-F49 HydrophobicContact CD2-CB 3.84Å; F45-F49 HydrophobicContact CE2-CB 3.99Å; F45-F49 WeakPolarHBondContact CE2-O 3.41Å; P46-F49 HydrophobicContact CG-CB 4.43Å; P46-F49 HydrophobicContact CG-CD1 3.91Å; P46-F49 HydrophobicContact CG-CD2 3.44Å; P46-F49 VanDerWaalsContact CG-CD2 3.44Å; P46-F49 HydrophobicContact CG-CE1 3.94Å; P46-F49 HydrophobicContact CG-CE2 3.46Å; P46-F49 VanDerWaalsContact CG-CE2 3.46Å; P46-F49 HydrophobicContact CG-CG 3.66Å; P46-F49 HydrophobicContact CG-CZ 3.71Å; P46-F49 PolarHBondContact O-N 3.02Å; P47-F49 PolarHBondContact O-N 3.21Å; P47-F49 VanDerWaalsContact O-N 3.07Å; F49-I53 HydrophobicContact CE1-CD1 3.84Å; F49-I53 HydrophobicContact CE1-CG1 4.38Å
50R94.7Very high94.8Very high248 Ų24848.2 Ų48.294%0.93626%0.256SS*.SBendtrans-81.9-26.6178.4-64.4-176.3-176.91751.3112.7
51S94.7Very high94.8Very high84 Ų8448.1 Ų48.159%0.58726%0.256SS*.SBendtrans-147.9155.4-179.257.90000110.9
52T94.3Very high94.8Very high42 Ų4248.1 Ų48.126%0.25826%0.256SS..  trans-66.9148173.3-52.20000111.4N44 F45 D54N44-T52 WeakPolarHBondContact ND2-CG2 3.26Å; F45-T52 HydrophobicContact CB-CG2 4.24Å; F45-T52 WeakPolarHBondContact CD1-OG1 3.44Å; T52-D54 WeakPolarHBondContact CG2-OD1 3.19Å; T52-D54 PolarHBondContact O-N 2.87Å
53I94.1Very high94.7Very high60 Ų6048 Ų4831%0.30826%0.255SS..  trans-85.6101.6166.1-61.5167.6000108.3N44 F49 I122N44-I53 PolarHBondContact ND2-O 3.2Å; N44-I53 PolarHBondContact O-N 3.34Å; F49-I53 HydrophobicContact CE1-CD1 3.84Å; F49-I53 HydrophobicContact CE1-CG1 4.38Å; I53-I122 HydrophobicContact CB-CD1 3.75Å; I53-I122 HydrophobicContact CD1-CD1 3.76Å; I53-I122 HydrophobicContact CD1-CG1 4.45Å; I53-I122 HydrophobicContact CD1-CG2 3.94Å; I53-I122 HydrophobicContact CG1-CD1 4.36Å; I53-I122 HydrophobicContact CG2-CD1 3.65Å
54D88.5Confident94.6Very high130 Ų13048 Ų4870%0.69526%0.255SS*.THydrogen-bonded Turntrans-85.6-23.5-172.3-69.1-31.8000114.4T52 G56T52-D54 WeakPolarHBondContact CG2-OD1 3.19Å; T52-D54 PolarHBondContact O-N 2.87Å; D54-G56 VanDerWaalsContact C-N 3.31Å
55C88.4Confident94.3Very high118 Ų11847.9 Ų47.980%0.79725%0.254SS*.THydrogen-bonded Turntrans-89.56.9179.8-59.80000113.6
56G92.1Very high94Very high17 Ų1749.2 Ų49.218%0.17526%0.26CS..SBendtrans-115.3176.8179.400000112.1D54 A58D54-G56 VanDerWaalsContact C-N 3.31Å; G56-A58 PolarHBondContact O-N 2.84Å
57S95.6Very high93.5Very high0 Ų050 Ų500%027%0.267CS..  trans-55133.3169.8-174.70000110.9N44 A59 Q119 D120 G268N44-S57 VanDerWaalsContact CB-O 3.26Å; N44-S57 WeakPolarHBondContact CB-O 3.29Å; S57-A59 PolarHBondContact O-N 3.29Å; S57-A59 WeakPolarHBondContact OG-CB 3.29Å; S57-A59 PolarHBondContact OG-N 2.94Å; S57-Q119 WeakPolarHBondContact CB-O 3.39Å; S57-Q119 PolarHBondContact OG-O 2.83Å; S57-D120 WeakPolarHBondContact CB-O 3.47Å; S57-G268 WeakPolarHBondContact CA-O 3.28Å; S57-G268 PolarHBondContact OG-O 2.94Å
58A96.3Very high93.1Very high21 Ų2153.1 Ų53.117%0.17428%0.283CS..  trans-82.115.5175.400000112.9G56 N257G56-A58 PolarHBondContact O-N 2.84Å; A58-N257 WeakPolarHBondContact CB-O 3.42Å
59A97.3Very high93.1Very high0 Ų051.9 Ų51.90%027%0.273CS..  trans-58.8136.4178.700000111.9Y42 S43 N44 S57 P121 N257Y42-A59 HydrophobicContact CD2-CB 3.89Å; Y42-A59 HydrophobicContact CE2-CB 3.75Å; S43-A59 WeakPolarHBondContact CA-O 3.36Å; N44-A59 PolarHBondContact N-O 3.27Å; S57-A59 PolarHBondContact O-N 3.29Å; S57-A59 WeakPolarHBondContact OG-CB 3.29Å; S57-A59 PolarHBondContact OG-N 2.94Å; A59-P121 HydrophobicContact CB-CB 4.27Å; A59-N257 WeakPolarHBondContact CA-ND2 3.45Å; A59-N257 HydrophobicContact CB-CB 4.42Å; A59-N257 WeakPolarHBondContact CB-ND2 3.25Å
60K97.8Very high93.1Very high19 Ų1952.1 Ų52.18%0.08328%0.278CS..EExtended strand (participates in β ladder)trans-137.3135.3168-51.4-175.2166.670.90110.3Y42 S43 N44 H76 V78 D79Y42-K60 VanDerWaalsContact CE2-C 3.4Å; Y42-K60 CarbonylContact O-C 3.55Å; Y42-K60 VanDerWaalsContact O-CA 3.31Å; Y42-K60 WeakPolarHBondContact O-CA 3.06Å; S43-K60 WeakPolarHBondContact OG-CE 3.43Å; N44-K60 WeakPolarHBondContact OD1-CE 3.28Å; N44-K60 PolarHBondContact OD1-NZ 3.41Å; K60-H76 WeakPolarHBondContact CB-O 3.38Å; K60-H76 PolarHBondContact O-N 2.73Å; K60-V78 WeakPolarHBondContact CD-O 3.33Å; K60-V78 WeakPolarHBondContact CE-O 3.4Å; K60-D79 WeakPolarHBondContact CE-OD1 3.4Å; K60-D79 IonicContact NZ-OD1 2.88Å; K60-D79 PolarHBondContact NZ-OD1 3.17Å
61G97Very high93Very high0 Ų040.4 Ų40.40%023%0.234CC..EExtended strand (participates in β ladder)trans174176179.500000114.7Y42 L74Y42-G61 WeakPolarHBondContact CD1-O 3.49Å; Y42-G61 VanDerWaalsContact CE2-N 3.3Å; Y42-G61 VanDerWaalsContact CZ-CA 3.49Å; Y42-G61 PolarHBondContact N-O 2.86Å; Y42-G61 PolarHBondContact O-N 2.58Å; G61-L74 CarbonylContact C-O 3.58Å; G61-L74 WeakPolarHBondContact CA-O 3.21Å
62V95.9Very high92.9Very high0 Ų037.9 Ų37.90%021%0.212CC..EExtended strand (participates in β ladder)trans-134.9134.2179.6-173.90000108.9V39 I40 W72 Y73 L74 P82 F84V39-V62 HydrophobicContact CG1-CG1 4.1Å; I40-V62 WeakPolarHBondContact O-CA 3.37Å; V62-W72 HydrophobicContact CB-CH2 4.23Å; V62-W72 HydrophobicContact CB-CZ3 3.89Å; V62-W72 HydrophobicContact CG1-CH2 3.58Å; V62-W72 HydrophobicContact CG1-CZ3 3.69Å; V62-Y73 CarbonylContact O-C 3.54Å; V62-Y73 WeakPolarHBondContact O-CA 3.4Å; V62-L74 HydrophobicContact CB-CB 4.3Å; V62-L74 PolarHBondContact N-O 2.77Å; V62-L74 PolarHBondContact O-N 3.09Å; V62-P82 HydrophobicContact CG2-CG 3.7Å; V62-F84 HydrophobicContact CB-CZ 4.49Å; V62-F84 HydrophobicContact CG1-CE1 4.3Å; V62-F84 HydrophobicContact CG1-CZ 3.87Å; V62-F84 HydrophobicContact CG2-CZ 3.82Å
63L96Very high93Very high0 Ų035.9 Ų35.90%020%0.2CC..EExtended strand (participates in β ladder)trans-119128.3166176.968.2000107.6V39 I40 W65 Y73 V104 L109 V112 L116 L144V39-L63 CarbonylContact C-O 3.56Å; V39-L63 WeakPolarHBondContact CA-O 2.97Å; I40-L63 PolarHBondContact N-O 3.16Å; I40-L63 PolarHBondContact O-N 3.2Å; L63-W65 HydrophobicContact CD2-CE3 4.34Å; L63-W65 HydrophobicContact CD2-CZ3 4Å; L63-W65 HydrophobicContact CG-CE3 3.98Å; L63-W65 HydrophobicContact CG-CZ3 3.96Å; L63-Y73 HydrophobicContact CB-CD2 4.38Å; L63-Y73 HydrophobicContact CD1-CD2 4.36Å; L63-V104 HydrophobicContact CD1-CG2 4.28Å; L63-L109 HydrophobicContact CD1-CD2 4.37Å; L63-V112 HydrophobicContact CD1-CG1 4.23Å; L63-V112 HydrophobicContact CD2-CG1 4.36Å; L63-L116 HydrophobicContact CD2-CD1 4.25Å; L63-L144 HydrophobicContact CD2-CD2 3.32Å
64A94.4Very high93Very high0 Ų033 Ų330%019%0.185CC..EExtended strand (participates in β ladder)trans-142.7148.8174.600000112.4A31 V37 N38 V39 G71 W72A31-A64 HydrophobicContact CB-CB 4.36Å; V37-A64 HydrophobicContact CG1-CB 4Å; N38-A64 CarbonylContact O-C 3.56Å; N38-A64 WeakPolarHBondContact O-CA 3.36Å; N38-A64 WeakPolarHBondContact O-CB 2.96Å; V39-A64 HydrophobicContact CG2-CB 4.15Å; A64-G71 CarbonylContact O-C 3.54Å; A64-G71 VanDerWaalsContact O-CA 3.23Å; A64-G71 WeakPolarHBondContact O-CA 3.34Å; A64-W72 HydrophobicContact CB-CD2 4.28Å; A64-W72 HydrophobicContact CB-CH2 4.04Å; A64-W72 HydrophobicContact CB-CZ2 3.48Å; A64-W72 VanDerWaalsContact CB-CZ2 3.48Å; A64-W72 PolarHBondContact N-O 3.06Å; A64-W72 PolarHBondContact O-N 3.25Å
65W92.3Very high93.3Very high4 Ų427.2 Ų27.22%0.01515%0.154CC..EExtended strand (participates in β ladder)trans-160.6157.1-178.669.9100.1000111.1N38 I40 L63 L109 K136 L138 L144N38-W65 HydrophobicContact CB-CD2 3.75Å; N38-W65 VanDerWaalsContact CB-CE2 3.42Å; N38-W65 HydrophobicContact CB-CE3 4.05Å; N38-W65 HydrophobicContact CB-CG 4.38Å; N38-W65 HydrophobicContact CB-CH2 3.76Å; N38-W65 HydrophobicContact CB-CZ2 3.45Å; N38-W65 VanDerWaalsContact CB-CZ2 3.45Å; N38-W65 HydrophobicContact CB-CZ3 4.05Å; N38-W65 WeakPolarHBondContact CB-O 3.16Å; N38-W65 PolarHBondContact N-O 2.98Å; N38-W65 PolarHBondContact ND2-NE1 3.09Å; N38-W65 PolarHBondContact ND2-O 2.78Å; N38-W65 PolarHBondContact O-N 3.44Å; I40-W65 HydrophobicContact CD1-CH2 4.19Å; I40-W65 HydrophobicContact CD1-CZ3 4.34Å; I40-W65 HydrophobicContact CG1-CH2 4.36Å; I40-W65 HydrophobicContact CG1-CZ3 4.31Å; L63-W65 HydrophobicContact CD2-CE3 4.34Å; L63-W65 HydrophobicContact CD2-CZ3 4Å; L63-W65 HydrophobicContact CG-CE3 3.98Å; L63-W65 HydrophobicContact CG-CZ3 3.96Å; W65-L109 HydrophobicContact CB-CD1 4.16Å; W65-L109 HydrophobicContact CB-CD2 4.17Å; W65-L109 HydrophobicContact CD2-CD1 4.43Å; W65-L109 HydrophobicContact CD2-CD2 4.27Å; W65-L109 HydrophobicContact CE3-CD2 4.48Å; W65-L109 HydrophobicContact CG-CD1 3.83Å; W65-L109 HydrophobicContact CG-CD2 4.13Å; W65-K136 PolarHBondContact NE1-O 3.32Å; W65-L138 HydrophobicContact CH2-CD1 3.89Å; W65-L138 HydrophobicContact CZ2-CB 4.35Å; W65-L138 HydrophobicContact CZ2-CD1 4.39Å; W65-L144 HydrophobicContact CH2-CB 4.24Å; W65-L144 HydrophobicContact CH2-CD1 3.56Å; W65-L144 HydrophobicContact CH2-CG 4.35Å; W65-L144 HydrophobicContact CZ2-CD1 3.55Å; W65-L144 HydrophobicContact CZ3-CD1 4.06Å
66K89.6Confident93.7Very high53 Ų5321.8 Ų21.823%0.2312%0.117CC..EExtended strand (participates in β ladder)trans-99.3161.2168.2-63-173.6178-163.20110.2E34 V37 D68 E69E34-K66 WeakPolarHBondContact OE2-CE 3.31Å; E34-K66 IonicContact OE2-NZ 3.47Å; E34-K66 PolarHBondContact OE2-NZ 2.81Å; V37-K66 HydrophobicContact CG2-CD 4.32Å; V37-K66 HydrophobicContact CG2-CG 3.77Å; K66-D68 PolarHBondContact O-N 2.74Å; K66-E69 HydrophobicContact CB-CB 4.15Å; K66-E69 HydrophobicContact CB-CG 4.26Å; K66-E69 PolarHBondContact O-N 3.48Å
67A86.1Confident93.8Very high18 Ų1821.6 Ų21.615%0.14911%0.112CC..THydrogen-bonded Turntrans-49.2130.6171.400000111E69 Q129 A133A67-E69 PolarHBondContact O-N 2.66Å; A67-Q129 VanDerWaalsContact N-OE1 3.16Å; A67-A133 HydrophobicContact CB-CB 4.09Å
68D85.8Confident93.7Very high81 Ų8122 Ų2243%0.43311%0.114SC..THydrogen-bonded Turntrans57.413.7172.7-59.1-26000117.2K66 K106K66-D68 PolarHBondContact O-N 2.74Å; D68-K106 WeakPolarHBondContact O-CD 3.01Å; D68-K106 PolarHBondContact O-NZ 2.76Å; D68-K106 VanDerWaalsContact O-NZ 3.09Å
69E90.5Very high93.6Very high108 Ų10823.3 Ų23.351%0.50512%0.119SC..SBendtrans-111.2161.7175.4-68.3-175.1-152.500112.1K66 A67 K106K66-E69 HydrophobicContact CB-CB 4.15Å; K66-E69 HydrophobicContact CB-CG 4.26Å; K66-E69 PolarHBondContact O-N 3.48Å; A67-E69 PolarHBondContact O-N 2.66Å; E69-K106 VanDerWaalsContact O-CB 3.23Å; E69-K106 WeakPolarHBondContact O-CB 3.33Å
70D92.9Very high93.5Very high92 Ų9227.9 Ų27.949%0.49214%0.138SC..  trans-65.1136.3169.8-70.7-14000110.3T103 V104 P105 K106D70-T103 HydrophobicContact CB-CG2 3.91Å; D70-V104 CarbonylContact C-O 3.49Å; D70-V104 WeakPolarHBondContact CA-O 3.22Å; D70-P105 WeakPolarHBondContact OD1-CA 3.47Å; D70-K106 PolarHBondContact OD1-N 2.93Å
71G93.2Very high93.3Very high2 Ų227.2 Ų27.22%0.02114%0.135CC..EExtended strand (participates in β ladder)trans-86.4-177.517400000112.9A64 T103 V104A64-G71 CarbonylContact O-C 3.54Å; A64-G71 VanDerWaalsContact O-CA 3.23Å; A64-G71 WeakPolarHBondContact O-CA 3.34Å; G71-T103 CarbonylContact O-C 3.58Å; G71-T103 WeakPolarHBondContact O-CA 3.34Å; G71-V104 PolarHBondContact N-O 3.34Å; G71-V104 PolarHBondContact O-N 3.39Å
72W93.4Very high93.2Very high30 Ų3027.3 Ų27.311%0.11414%0.136CC..EExtended strand (participates in β ladder)trans-137.7145.7167.356.6-92.8000110.5L27 A31 V62 A64 L74 V102L27-W72 HydrophobicContact CD1-CD2 3.82Å; L27-W72 HydrophobicContact CD1-CE3 4.47Å; L27-W72 HydrophobicContact CD1-CG 3.99Å; L27-W72 HydrophobicContact CD1-CZ2 4.04Å; L27-W72 HydrophobicContact CD2-CD2 3.58Å; L27-W72 HydrophobicContact CD2-CE3 3.38Å; L27-W72 HydrophobicContact CD2-CG 4.17Å; L27-W72 HydrophobicContact CD2-CH2 4.14Å; L27-W72 HydrophobicContact CD2-CZ2 4.29Å; L27-W72 HydrophobicContact CD2-CZ3 3.69Å; L27-W72 HydrophobicContact CG-CD2 3.73Å; L27-W72 HydrophobicContact CG-CE3 3.89Å; L27-W72 HydrophobicContact CG-CG 4.37Å; L27-W72 HydrophobicContact CG-CH2 3.85Å; L27-W72 HydrophobicContact CG-CZ2 3.68Å; L27-W72 HydrophobicContact CG-CZ3 3.95Å; L27-W72 WeakPolarHBondContact O-CZ2 3.42Å; A31-W72 HydrophobicContact CB-CH2 4.22Å; A31-W72 HydrophobicContact CB-CZ2 3.95Å; V62-W72 HydrophobicContact CB-CH2 4.23Å; V62-W72 HydrophobicContact CB-CZ3 3.89Å; V62-W72 HydrophobicContact CG1-CH2 3.58Å; V62-W72 HydrophobicContact CG1-CZ3 3.69Å; A64-W72 HydrophobicContact CB-CD2 4.28Å; A64-W72 HydrophobicContact CB-CH2 4.04Å; A64-W72 HydrophobicContact CB-CZ2 3.48Å; A64-W72 VanDerWaalsContact CB-CZ2 3.48Å; A64-W72 PolarHBondContact N-O 3.06Å; A64-W72 PolarHBondContact O-N 3.25Å; W72-L74 HydrophobicContact CE3-CB 4.24Å; W72-L74 HydrophobicContact CZ3-CB 3.94Å; W72-V102 WeakPolarHBondContact CA-O 3.23Å
73Y95.4Very high93Very high1 Ų128.7 Ų28.70%0.00414%0.144CC..EExtended strand (participates in β ladder)trans-122128.8179.2173.4-95.9000109.3Y42 V62 L63 L75 C101 V102 V112 L116 F173 L272Y42-Y73 HydrophobicContact CE1-CE2 4.43Å; Y42-Y73 WeakPolarHBondContact OH-CE2 3.08Å; Y42-Y73 VanDerWaalsContact OH-CZ 3.31Å; Y42-Y73 PolarHBondContact OH-OH 2.87Å; V62-Y73 CarbonylContact O-C 3.54Å; V62-Y73 WeakPolarHBondContact O-CA 3.4Å; L63-Y73 HydrophobicContact CB-CD2 4.38Å; L63-Y73 HydrophobicContact CD1-CD2 4.36Å; Y73-L75 HydrophobicContact CE1-CB 3.85Å; Y73-C101 CarbonylContact O-C 3.6Å; Y73-C101 WeakPolarHBondContact O-CA 3.46Å; Y73-V102 PolarHBondContact N-O 2.78Å; Y73-V102 PolarHBondContact O-N 2.74Å; Y73-V112 HydrophobicContact CD2-CG1 4.5Å; Y73-L116 HydrophobicContact CD2-CD1 4.18Å; Y73-L116 HydrophobicContact CE2-CD1 3.83Å; Y73-L116 HydrophobicContact CE2-CD2 3.54Å; Y73-L116 HydrophobicContact CE2-CG 4.26Å; Y73-F173 AromaticContact CD1-CE1 3.77Å; Y73-F173 HydrophobicContact CD1-CE1 3.77Å; Y73-F173 AromaticContact CD1-CZ 3.9Å; Y73-F173 HydrophobicContact CD1-CZ 3.9Å; Y73-F173 AromaticContact CE1-CE1 3.58Å; Y73-F173 HydrophobicContact CE1-CE1 3.58Å; Y73-F173 HydrophobicContact CE1-CZ 4.15Å; Y73-F173 HydrophobicContact CE2-CE1 4.47Å; Y73-F173 HydrophobicContact CG-CE1 4.3Å; Y73-F173 HydrophobicContact CG-CZ 4.41Å; Y73-F173 AromaticContact CZ-CE1 3.94Å; Y73-L272 HydrophobicContact CD1-CD2 4.05Å; Y73-L272 HydrophobicContact CE1-CD2 3.78Å
74L94.8Very high92.6Very high0 Ų029.2 Ų29.20%015%0.146CC..EExtended strand (participates in β ladder)trans-117.4117176.8178.662.3000109.3V24 G61 V62 W72 W81 F99 C101V24-L74 HydrophobicContact CG1-CD1 4.01Å; V24-L74 HydrophobicContact CG1-CD2 3.72Å; G61-L74 CarbonylContact C-O 3.58Å; G61-L74 WeakPolarHBondContact CA-O 3.21Å; V62-L74 HydrophobicContact CB-CB 4.3Å; V62-L74 PolarHBondContact N-O 2.77Å; V62-L74 PolarHBondContact O-N 3.09Å; W72-L74 HydrophobicContact CE3-CB 4.24Å; W72-L74 HydrophobicContact CZ3-CB 3.94Å; L74-W81 HydrophobicContact CD2-CH2 3.79Å; L74-W81 HydrophobicContact CD2-CZ3 3.86Å; L74-F99 HydrophobicContact CD1-CB 4.36Å; L74-C101 HydrophobicContact CD1-CB 4.09Å
75L95.5Very high92.3Very high8 Ų835 Ų354%0.04218%0.181CC..EExtended strand (participates in β ladder)trans-93.5134.8161178156.6000108Y73 F99 V100 A255 L272Y73-L75 HydrophobicContact CE1-CB 3.85Å; L75-F99 CarbonylContact O-C 3.59Å; L75-F99 WeakPolarHBondContact O-CA 2.81Å; L75-V100 HydrophobicContact CB-CB 4.43Å; L75-V100 PolarHBondContact N-O 2.6Å; L75-V100 PolarHBondContact O-N 3.31Å; L75-A255 HydrophobicContact CD1-CB 4.16Å; L75-A255 HydrophobicContact CD2-CB 3.72Å; L75-L272 HydrophobicContact CD1-CB 4.11Å
76H95.1Very high92Very high4 Ų438.3 Ų38.32%0.01920%0.199CC..EExtended strand (participates in β ladder)trans-140.4168.717267.689000111.7K60 V78 W81 L98 F99K60-H76 WeakPolarHBondContact CB-O 3.38Å; K60-H76 PolarHBondContact O-N 2.73Å; H76-V78 PolarHBondContact CE1-O 3.37Å; H76-V78 PolarHBondContact ND1-N 3.5Å; H76-V78 PolarHBondContact ND1-O 2.97Å; H76-W81 HydrophobicContact CB-CZ3 4.4Å; H76-W81 AromaticContact CD2-CZ3 3.81Å; H76-W81 AromaticContact CE1-CE3 3.89Å; H76-W81 PolarHBondContact CE1-O 2.74Å; H76-W81 AromaticContact CG-CE3 3.98Å; H76-W81 AromaticContact CG-CZ3 3.93Å; H76-W81 AromaticContact ND1-CE3 3.89Å; H76-W81 PolarHBondContact NE2-O 2.8Å; H76-L98 CarbonylContact C-O 3.59Å; H76-L98 VanDerWaalsContact CA-O 3.28Å; H76-L98 WeakPolarHBondContact CA-O 3.34Å; H76-F99 HydrophobicContact CB-CD1 3.48Å; H76-F99 VanDerWaalsContact CB-CD1 3.48Å; H76-F99 HydrophobicContact CB-CE1 3.8Å; H76-F99 HydrophobicContact CB-CG 4.32Å
77T95Very high91.5Very high13 Ų1339.1 Ų39.18%0.0820%0.203CC..  trans-118.70.9179.564.30000113.4A97 L98 S241T77-A97 WeakPolarHBondContact OG1-CA 3.31Å; T77-L98 HydrophobicContact CG2-CB 4.07Å; T77-L98 PolarHBondContact N-O 3.4Å; T77-L98 VanDerWaalsContact N-O 3.15Å; T77-L98 PolarHBondContact OG1-N 2.74Å; T77-S241 WeakPolarHBondContact CB-OG 3.37Å; T77-S241 WeakPolarHBondContact O-CB 3.29Å; T77-S241 PolarHBondContact O-OG 2.8Å; T77-S241 PolarHBondContact OG1-OG 2.82Å
78V93.8Very high91.3Very high7 Ų743 Ų434%0.04222%0.221CC..  trans-71.3132.2179.5-170.60000111.6K60 H76 W81 P91 A97 F99K60-V78 WeakPolarHBondContact CD-O 3.33Å; K60-V78 WeakPolarHBondContact CE-O 3.4Å; H76-V78 PolarHBondContact CE1-O 3.37Å; H76-V78 PolarHBondContact ND1-N 3.5Å; H76-V78 PolarHBondContact ND1-O 2.97Å; V78-W81 HydrophobicContact CB-CB 4.32Å; V78-W81 HydrophobicContact CG1-CB 3.89Å; V78-P91 HydrophobicContact CB-CB 4.31Å; V78-P91 HydrophobicContact CG1-CB 3.64Å; V78-P91 HydrophobicContact CG2-CB 4.03Å; V78-A97 HydrophobicContact CG2-CB 3.69Å; V78-F99 HydrophobicContact CG2-CE1 3.7Å; V78-F99 HydrophobicContact CG2-CE2 4.12Å; V78-F99 HydrophobicContact CG2-CZ 3.28Å
79D94.7Very high91.3Very high49 Ų4940.1 Ų40.126%0.26221%0.209SC..THydrogen-bonded Turntrans-77.4151.7172.5-66.2-33.2000111.4F45 K60 W81F45-D79 HydrophobicContact CD1-CB 3.64Å; F45-D79 HydrophobicContact CE1-CB 4.24Å; F45-D79 HydrophobicContact CG-CB 4.37Å; K60-D79 WeakPolarHBondContact CE-OD1 3.4Å; K60-D79 IonicContact NZ-OD1 2.88Å; K60-D79 PolarHBondContact NZ-OD1 3.17Å; D79-W81 PolarHBondContact O-N 2.86Å; D79-W81 VanDerWaalsContact O-N 3.14Å
80K94.6Very high91Very high96 Ų9642.6 Ų42.642%0.41722%0.217SC..THydrogen-bonded Turntrans56.426.6177.3-59.3-178.5178175.40115.7F45 P47F45-K80 HydrophobicContact CD2-CG 4.32Å; F45-K80 HydrophobicContact CE1-CG 4.44Å; F45-K80 HydrophobicContact CE2-CG 4.21Å; F45-K80 HydrophobicContact CZ-CD 4.42Å; F45-K80 HydrophobicContact CZ-CG 4.28Å; F45-K80 WeakPolarHBondContact O-CA 3.33Å; F45-K80 PolarHBondContact O-N 2.78Å; P47-K80 WeakPolarHBondContact CG-O 3.25Å
81W94.1Very high90.7Very high5 Ų538.4 Ų38.42%0.01920%0.195CC..  trans-143154.8-179.9-17488000111.2V24 I25 A28 L74 H76 V78 D79 A89 P91 F99V24-W81 HydrophobicContact CG1-CH2 3.84Å; I25-W81 HydrophobicContact CG1-CZ2 4.48Å; A28-W81 HydrophobicContact CB-CH2 3.76Å; A28-W81 HydrophobicContact CB-CZ2 3.7Å; L74-W81 HydrophobicContact CD2-CH2 3.79Å; L74-W81 HydrophobicContact CD2-CZ3 3.86Å; H76-W81 HydrophobicContact CB-CZ3 4.4Å; H76-W81 AromaticContact CD2-CZ3 3.81Å; H76-W81 AromaticContact CE1-CE3 3.89Å; H76-W81 PolarHBondContact CE1-O 2.74Å; H76-W81 AromaticContact CG-CE3 3.98Å; H76-W81 AromaticContact CG-CZ3 3.93Å; H76-W81 AromaticContact ND1-CE3 3.89Å; H76-W81 PolarHBondContact NE2-O 2.8Å; V78-W81 HydrophobicContact CB-CB 4.32Å; V78-W81 HydrophobicContact CG1-CB 3.89Å; D79-W81 PolarHBondContact O-N 2.86Å; D79-W81 VanDerWaalsContact O-N 3.14Å; W81-A89 PolarHBondContact NE1-O 2.84Å; W81-A89 VanDerWaalsContact NE1-O 3.08Å; W81-P91 HydrophobicContact CB-CB 4.46Å; W81-P91 HydrophobicContact CD2-CB 4.15Å; W81-P91 HydrophobicContact CG-CB 3.91Å; W81-F99 HydrophobicContact CE3-CE1 4.44Å; W81-F99 HydrophobicContact CZ3-CE1 4.11Å
82P93Very high90.3Very high3 Ų342.6 Ų42.62%0.01922%0.217CC..  cis-71.6157.8-13.830.8-35.8000113.2A28 P47 V62 F84 Y124A28-P82 HydrophobicContact CB-CB 4.22Å; P47-P82 WeakPolarHBondContact CD-O 3.5Å; P47-P82 WeakPolarHBondContact CG-O 3.46Å; V62-P82 HydrophobicContact CG2-CG 3.7Å; P82-F84 HydrophobicContact CG-CD2 4.41Å; P82-F84 HydrophobicContact CG-CE1 4.37Å; P82-F84 HydrophobicContact CG-CE2 3.76Å; P82-F84 HydrophobicContact CG-CZ 3.72Å; P82-Y124 VanDerWaalsContact CD-OH 3.26Å; P82-Y124 WeakPolarHBondContact CD-OH 3.35Å; P82-Y124 WeakPolarHBondContact CG-OH 3.49Å; P82-Y124 PolarHBondContact O-OH 3.12Å
83D91.7Very high89.6Confident29 Ų2942.1 Ų42.116%0.15522%0.22CC..  trans-95.1103.2169.7-170.9-13.3000110.6I32 P47 T85 N86 A89I32-D83 VanDerWaalsContact CD1-O 3.32Å; I32-D83 WeakPolarHBondContact CD1-O 3.28Å; P47-D83 HydrophobicContact CB-CB 4.09Å; P47-D83 HydrophobicContact CG-CB 3.87Å; D83-T85 VanDerWaalsContact CG-OG1 3.3Å; D83-T85 PolarHBondContact O-N 2.87Å; D83-T85 VanDerWaalsContact O-N 3.13Å; D83-T85 WeakPolarHBondContact OD1-CA 3.34Å; D83-T85 WeakPolarHBondContact OD1-CB 3.33Å; D83-T85 PolarHBondContact OD1-N 2.78Å; D83-T85 PolarHBondContact OD1-OG1 2.87Å; D83-T85 PolarHBondContact OD2-OG1 3.25Å; D83-N86 HydrophobicContact CB-CB 4.3Å; D83-N86 CarbonylContact O-C 3.51Å; D83-N86 VanDerWaalsContact O-C 3.25Å; D83-N86 PolarHBondContact O-N 2.88Å; D83-A89 HydrophobicContact CB-CB 3.74Å
84F89.3Confident89Confident11 Ų1149.4 Ų49.45%0.04825%0.254CS..THydrogen-bonded Turntrans-69.1-5.6178.4-67.3-79000114.2A31 I32 V39 V62 P82 Y124 F125A31-F84 HydrophobicContact CB-CE1 4.27Å; I32-F84 HydrophobicContact CD1-CD1 4.12Å; I32-F84 HydrophobicContact CG1-CB 4.18Å; I32-F84 HydrophobicContact CG1-CD1 3.51Å; I32-F84 HydrophobicContact CG1-CE1 4.35Å; I32-F84 HydrophobicContact CG1-CG 4.26Å; I32-F84 VanDerWaalsContact CG2-O 3.29Å; I32-F84 WeakPolarHBondContact CG2-O 3.5Å; V39-F84 HydrophobicContact CG1-CD1 4.31Å; V39-F84 HydrophobicContact CG1-CE1 3.59Å; V39-F84 HydrophobicContact CG1-CZ 3.9Å; V62-F84 HydrophobicContact CB-CZ 4.49Å; V62-F84 HydrophobicContact CG1-CE1 4.3Å; V62-F84 HydrophobicContact CG1-CZ 3.87Å; V62-F84 HydrophobicContact CG2-CZ 3.82Å; P82-F84 HydrophobicContact CG-CD2 4.41Å; P82-F84 HydrophobicContact CG-CE1 4.37Å; P82-F84 HydrophobicContact CG-CE2 3.76Å; P82-F84 HydrophobicContact CG-CZ 3.72Å; F84-Y124 AromaticContact CD2-CE2 3.6Å; F84-Y124 HydrophobicContact CD2-CE2 3.6Å; F84-Y124 AromaticContact CD2-CZ 3.75Å; F84-Y124 WeakPolarHBondContact CD2-OH 3.45Å; F84-Y124 HydrophobicContact CE2-CE1 4.37Å; F84-Y124 AromaticContact CE2-CE2 3.93Å; F84-Y124 HydrophobicContact CE2-CE2 3.93Å; F84-Y124 AromaticContact CE2-CZ 3.57Å; F84-Y124 WeakPolarHBondContact CE2-OH 3.2Å; F84-F125 HydrophobicContact CB-CB 4.35Å; F84-F125 HydrophobicContact CB-CD1 3.84Å; F84-F125 HydrophobicContact CB-CD2 3.53Å; F84-F125 HydrophobicContact CB-CE1 3.94Å; F84-F125 HydrophobicContact CB-CE2 3.64Å; F84-F125 HydrophobicContact CB-CG 3.63Å; F84-F125 HydrophobicContact CB-CZ 3.85Å; F84-F125 AromaticContact CD1-CD1 3.61Å; F84-F125 HydrophobicContact CD1-CD1 3.61Å; F84-F125 AromaticContact CD1-CE1 3.65Å; F84-F125 HydrophobicContact CD1-CE1 3.65Å; F84-F125 HydrophobicContact CD1-CG 4.23Å; F84-F125 HydrophobicContact CD1-CZ 4.3Å; F84-F125 HydrophobicContact CD2-CB 3.43Å; F84-F125 VanDerWaalsContact CD2-CB 3.43Å; F84-F125 AromaticContact CD2-CD1 3.55Å; F84-F125 HydrophobicContact CD2-CD1 3.55Å; F84-F125 HydrophobicContact CD2-CD2 4.22Å; F84-F125 HydrophobicContact CD2-CE1 4.36Å; F84-F125 AromaticContact CD2-CG 3.46Å; F84-F125 HydrophobicContact CD2-CG 3.46Å; F84-F125 VanDerWaalsContact CD2-CG 3.46Å; F84-F125 HydrophobicContact CE1-CD1 4.04Å; F84-F125 HydrophobicContact CE1-CE1 4.26Å; F84-F125 HydrophobicContact CE2-CB 3.9Å; F84-F125 AromaticContact CE2-CD1 3.92Å; F84-F125 HydrophobicContact CE2-CD1 3.92Å; F84-F125 HydrophobicContact CE2-CG 4.14Å; F84-F125 HydrophobicContact CG-CB 4.04Å; F84-F125 AromaticContact CG-CD1 3.39Å; F84-F125 HydrophobicContact CG-CD1 3.39Å; F84-F125 AromaticContact CG-CD2 3.99Å; F84-F125 HydrophobicContact CG-CD2 3.99Å; F84-F125 AromaticContact CG-CE1 3.74Å; F84-F125 HydrophobicContact CG-CE1 3.74Å; F84-F125 HydrophobicContact CG-CE2 4.3Å; F84-F125 AromaticContact CG-CG 3.52Å; F84-F125 HydrophobicContact CG-CG 3.52Å; F84-F125 HydrophobicContact CG-CZ 4.18Å; F84-F125 HydrophobicContact CZ-CD1 4.17Å
85T86.7Confident88.7Confident120 Ų12052.6 Ų52.674%0.73627%0.267SS*.THydrogen-bonded Turntrans-93-15.6170.374.40000112.8D83D83-T85 VanDerWaalsContact CG-OG1 3.3Å; D83-T85 PolarHBondContact O-N 2.87Å; D83-T85 VanDerWaalsContact O-N 3.13Å; D83-T85 WeakPolarHBondContact OD1-CA 3.34Å; D83-T85 WeakPolarHBondContact OD1-CB 3.33Å; D83-T85 PolarHBondContact OD1-N 2.78Å; D83-T85 PolarHBondContact OD1-OG1 2.87Å; D83-T85 PolarHBondContact OD2-OG1 3.25Å
86N87.1Confident88.4Confident74 Ų7452.2 Ų52.240%0.39627%0.265SS..  trans-134.496.4-179.8179.75.5000111.1D83 D88 A89D83-N86 HydrophobicContact CB-CB 4.3Å; D83-N86 CarbonylContact O-C 3.51Å; D83-N86 VanDerWaalsContact O-C 3.25Å; D83-N86 PolarHBondContact O-N 2.88Å; N86-D88 PolarHBondContact O-N 2.84Å; N86-D88 PolarHBondContact OD1-N 2.88Å; N86-D88 VanDerWaalsContact OD1-N 3.08Å; N86-A89 HydrophobicContact CB-CB 4.14Å; N86-A89 WeakPolarHBondContact O-CB 3.46Å; N86-A89 PolarHBondContact O-N 2.83Å; N86-A89 PolarHBondContact OD1-N 3.14Å
87K79.5Confident88.3Confident70 Ų7052 Ų5230%0.30427%0.265SS..THydrogen-bonded Turntrans-57.6-21.9178.970.8-178.5179.164.40115.6I32 K33I32-K87 HydrophobicContact CB-CB 4.33Å; I32-K87 HydrophobicContact CD1-CB 4.19Å; I32-K87 HydrophobicContact CG2-CB 4.18Å; K33-K87 HydrophobicContact CD-CD 3.57Å; K33-K87 VanDerWaalsContact CE-CE 3.46Å; K33-K87 HydrophobicContact CG-CD 3.97Å
88D81Confident88.1Confident101 Ų10151.4 Ų51.454%0.5426%0.261SS..THydrogen-bonded Turntrans-98.43.4-177.7-56.9-45.4000111.2N86 K90N86-D88 PolarHBondContact O-N 2.84Å; N86-D88 PolarHBondContact OD1-N 2.88Å; N86-D88 VanDerWaalsContact OD1-N 3.08Å; D88-K90 PolarHBondContact O-N 2.85Å
89A85.2Confident88.1Confident20 Ų2051.1 Ų51.117%0.16526%0.259CS..PPolyproline II helixtrans-61.3117.6177.600000111W81 D83 N86W81-A89 PolarHBondContact NE1-O 2.84Å; W81-A89 VanDerWaalsContact NE1-O 3.08Å; D83-A89 HydrophobicContact CB-CB 3.74Å; N86-A89 HydrophobicContact CB-CB 4.14Å; N86-A89 WeakPolarHBondContact O-CB 3.46Å; N86-A89 PolarHBondContact O-N 2.83Å; N86-A89 PolarHBondContact OD1-N 3.14Å
90K85Confident88Confident159 Ų15949 Ų4969%0.69125%0.248SC*.PPolyproline II helixtrans-86147174.5-63.1-173.4179.7-177.40109.9I25 D88I25-K90 HydrophobicContact CD1-CG 4.4Å; D88-K90 PolarHBondContact O-N 2.85Å
91P86.9Confident87.8Confident4 Ų444.6 Ų44.63%0.02623%0.23CC..PPolyproline II helixtrans-67.1137.1170.226.2-30.3000110W14 L21 I25 V78 W81 F99W14-P91 HydrophobicContact CZ2-CB 4.29Å; W14-P91 HydrophobicContact CZ2-CG 4.49Å; W14-P91 PolarHBondContact NE1-O 2.77Å; L21-P91 HydrophobicContact CD1-CG 4.02Å; L21-P91 HydrophobicContact CD2-CG 4.25Å; L21-P91 HydrophobicContact CG-CG 4.43Å; I25-P91 HydrophobicContact CD1-CG 4.28Å; I25-P91 HydrophobicContact CG1-CG 4.36Å; V78-P91 HydrophobicContact CB-CB 4.31Å; V78-P91 HydrophobicContact CG1-CB 3.64Å; V78-P91 HydrophobicContact CG2-CB 4.03Å; W81-P91 HydrophobicContact CB-CB 4.46Å; W81-P91 HydrophobicContact CD2-CB 4.15Å; W81-P91 HydrophobicContact CG-CB 3.91Å; P91-F99 HydrophobicContact CG-CZ 4.44Å
92D83.6Confident87.7Confident91 Ų9144.4 Ų44.449%0.48723%0.229SC..PPolyproline II helixtrans-65.4132.3177.8-69.5-24.7000111.3W14 E94W14-D92 WeakPolarHBondContact CZ2-O 3.24Å; D92-E94 VanDerWaalsContact C-N 3.25Å; D92-E94 HydrophobicContact CB-CG 4.44Å; D92-E94 PolarHBondContact O-N 2.79Å
93A80Confident87.7Confident19 Ų1945 Ų4516%0.15723%0.232CC..THydrogen-bonded Turntrans-84.513.8-176.600000114.6S10 W14 K95S10-A93 PolarHBondContact OG-O 2.9Å; W14-A93 HydrophobicContact CD2-CB 3.72Å; W14-A93 HydrophobicContact CE3-CB 4.14Å; W14-A93 HydrophobicContact CG-CB 3.98Å; W14-A93 HydrophobicContact CZ2-CB 4.27Å; A93-K95 PolarHBondContact O-N 2.89Å; A93-K95 VanDerWaalsContact O-N 3.15Å
94E82.2Confident87.8Confident154 Ų15443.6 Ų43.672%0.7223%0.225SC*.THydrogen-bonded Turntrans-62.9-22.4-174.6-66.1-171.9169.900114.2S10 D92S10-E94 PolarHBondContact OG-O 3.24Å; S10-E94 VanDerWaalsContact OG-O 3.12Å; D92-E94 VanDerWaalsContact C-N 3.25Å; D92-E94 HydrophobicContact CB-CG 4.44Å; D92-E94 PolarHBondContact O-N 2.79Å
95K88Confident88.1Confident67 Ų6744.7 Ų44.729%0.29123%0.233SC..SBendtrans-143.1151.8-179-68.5-179.2-174.7139.20111.3S10 W14 A93 A97 D238 E239S10-K95 PolarHBondContact OG-N 3Å; W14-K95 WeakPolarHBondContact CH2-O 3.44Å; W14-K95 WeakPolarHBondContact CZ3-O 3.38Å; A93-K95 PolarHBondContact O-N 2.89Å; A93-K95 VanDerWaalsContact O-N 3.15Å; K95-A97 PolarHBondContact O-N 3.05Å; K95-D238 WeakPolarHBondContact CE-O 3.39Å; K95-E239 CarbonylContact C-O 3.59Å; K95-E239 WeakPolarHBondContact CA-O 3.01Å; K95-E239 VanDerWaalsContact CB-O 3.31Å; K95-E239 WeakPolarHBondContact CB-O 3.33Å
96A90Very high88.4Confident0 Ų042.8 Ų42.80%022%0.215CC..BIsolated β-bridgetrans-57.6140.5166.300000108.5Y7 T8 V235 E239 D240 S241Y7-A96 HydrophobicContact CE1-CB 4.16Å; T8-A96 WeakPolarHBondContact O-CA 3.43Å; T8-A96 WeakPolarHBondContact O-CB 3.19Å; A96-V235 HydrophobicContact CB-CG1 3.74Å; A96-V235 HydrophobicContact CB-CG2 4.46Å; A96-E239 PolarHBondContact N-O 3.28Å; A96-D240 HydrophobicContact CB-CB 4.05Å; A96-S241 WeakPolarHBondContact O-CB 3.32Å; A96-S241 PolarHBondContact O-N 3.18Å; A96-S241 PolarHBondContact O-OG 2.97Å
97A91.8Very high88.7Confident1 Ų144.5 Ų44.51%0.00822%0.224CC..EExtended strand (participates in β ladder)trans-140.2156-175.100000111.6Y7 T8 W14 T77 V78 K95 F99 S241Y7-A97 CarbonylContact C-O 3.5Å; Y7-A97 WeakPolarHBondContact CA-O 3.27Å; Y7-A97 WeakPolarHBondContact CD1-O 3.34Å; T8-A97 PolarHBondContact N-O 3.47Å; T8-A97 PolarHBondContact O-N 3.33Å; T8-A97 PolarHBondContact OG1-N 2.86Å; T8-A97 PolarHBondContact OG1-O 2.97Å; W14-A97 HydrophobicContact CH2-CB 3.88Å; T77-A97 WeakPolarHBondContact OG1-CA 3.31Å; V78-A97 HydrophobicContact CG2-CB 3.69Å; K95-A97 PolarHBondContact O-N 3.05Å; A97-F99 HydrophobicContact CB-CE2 3.97Å; A97-F99 HydrophobicContact CB-CZ 4.42Å; A97-S241 WeakPolarHBondContact CA-OG 3.42Å
98L92.5Very high89.5Confident0 Ų043.8 Ų43.80%022%0.222CC..EExtended strand (participates in β ladder)trans-117.9130.8179.8-177.368.2000108.8V5 I6 Y7 H76 T77 V100 S242 W244 F253 A255 F283V5-L98 HydrophobicContact CG1-CD1 3.66Å; I6-L98 CarbonylContact O-C 3.51Å; I6-L98 WeakPolarHBondContact O-CA 3.48Å; Y7-L98 HydrophobicContact CG-CD1 4.33Å; H76-L98 CarbonylContact C-O 3.59Å; H76-L98 VanDerWaalsContact CA-O 3.28Å; H76-L98 WeakPolarHBondContact CA-O 3.34Å; T77-L98 HydrophobicContact CG2-CB 4.07Å; T77-L98 PolarHBondContact N-O 3.4Å; T77-L98 VanDerWaalsContact N-O 3.15Å; T77-L98 PolarHBondContact OG1-N 2.74Å; L98-V100 HydrophobicContact CG-CG2 4.44Å; L98-S242 VanDerWaalsContact CB-CB 3.49Å; L98-W244 HydrophobicContact CD2-CB 4.32Å; L98-F253 HydrophobicContact CD1-CE1 4.42Å; L98-F253 HydrophobicContact CD1-CZ 4.04Å; L98-F253 HydrophobicContact CD2-CE1 4.38Å; L98-F253 HydrophobicContact CD2-CZ 3.77Å; L98-A255 HydrophobicContact CD2-CB 3.59Å; L98-A255 HydrophobicContact CG-CB 4.47Å; L98-F283 HydrophobicContact CD1-CZ 4.19Å
99F92.8Very high90.2Very high1 Ų139 Ų390%0.00420%0.196CC..EExtended strand (participates in β ladder)trans-121.6134.4171.9-53.1-102.5000108.7V5 I6 T8 L21 V24 L74 L75 H76 V78 W81 P91 A97V5-F99 CarbonylContact C-O 3.41Å; V5-F99 WeakPolarHBondContact CA-O 3.49Å; I6-F99 HydrophobicContact CB-CB 4.23Å; I6-F99 HydrophobicContact CB-CD2 4.36Å; I6-F99 HydrophobicContact CG2-CD2 4.45Å; I6-F99 PolarHBondContact N-O 2.83Å; I6-F99 PolarHBondContact O-N 3.38Å; T8-F99 HydrophobicContact CG2-CD2 4.31Å; T8-F99 HydrophobicContact CG2-CE2 3.86Å; L21-F99 HydrophobicContact CD1-CD2 4.38Å; L21-F99 HydrophobicContact CD1-CE1 4.13Å; L21-F99 HydrophobicContact CD1-CE2 3.76Å; L21-F99 HydrophobicContact CD1-CZ 3.58Å; V24-F99 HydrophobicContact CG1-CD1 3.97Å; V24-F99 HydrophobicContact CG1-CE1 4.37Å; L74-F99 HydrophobicContact CD1-CB 4.36Å; L75-F99 CarbonylContact O-C 3.59Å; L75-F99 WeakPolarHBondContact O-CA 2.81Å; H76-F99 HydrophobicContact CB-CD1 3.48Å; H76-F99 VanDerWaalsContact CB-CD1 3.48Å; H76-F99 HydrophobicContact CB-CE1 3.8Å; H76-F99 HydrophobicContact CB-CG 4.32Å; V78-F99 HydrophobicContact CG2-CE1 3.7Å; V78-F99 HydrophobicContact CG2-CE2 4.12Å; V78-F99 HydrophobicContact CG2-CZ 3.28Å; W81-F99 HydrophobicContact CE3-CE1 4.44Å; W81-F99 HydrophobicContact CZ3-CE1 4.11Å; P91-F99 HydrophobicContact CG-CZ 4.44Å; A97-F99 HydrophobicContact CB-CE2 3.97Å; A97-F99 HydrophobicContact CB-CZ 4.42Å
100V92.4Very high90.7Very high3 Ų340.1 Ų40.12%0.01820%0.201CC..EExtended strand (participates in β ladder)trans-127.7115.8170.5-174.70000108.3K4 V5 L75 L98 V102 A255 L272K4-V100 WeakPolarHBondContact O-CA 3.33Å; V5-V100 HydrophobicContact CG1-CG2 4.39Å; V5-V100 HydrophobicContact CG2-CG1 4.38Å; V5-V100 HydrophobicContact CG2-CG2 4.19Å; L75-V100 HydrophobicContact CB-CB 4.43Å; L75-V100 PolarHBondContact N-O 2.6Å; L75-V100 PolarHBondContact O-N 3.31Å; L98-V100 HydrophobicContact CG-CG2 4.44Å; V100-V102 HydrophobicContact CG1-CG2 4.17Å; V100-A255 HydrophobicContact CG2-CB 3.58Å; V100-L272 HydrophobicContact CB-CD2 4.15Å; V100-L272 HydrophobicContact CG1-CD2 3.61Å; V100-L272 HydrophobicContact CG1-CG 4.27Å
101C91Very high91.3Very high5 Ų535.2 Ų35.23%0.03418%0.182CC..EExtended strand (participates in β ladder)trans-109.9137.1177.6-158.40000110.3M1 A3 K4 L27 Y73 L74M1-C101 HydrophobicContact SD-CB 4.25Å; M1-C101 PolarHBondContact SD-SG 3.1Å; A3-C101 WeakPolarHBondContact CA-O 3.32Å; K4-C101 PolarHBondContact N-O 3.25Å; K4-C101 PolarHBondContact O-N 3.3Å; L27-C101 VanDerWaalsContact CD2-SG 3.53Å; Y73-C101 CarbonylContact O-C 3.6Å; Y73-C101 WeakPolarHBondContact O-CA 3.46Å; L74-C101 HydrophobicContact CD1-CB 4.09Å
102V91.8Very high91.8Very high0 Ų035 Ų350%018%0.181CC..EExtended strand (participates in β ladder)trans-141.3133.2-176.5-178.40000109.3W72 Y73 V100 V166 F171 L272W72-V102 WeakPolarHBondContact CA-O 3.23Å; Y73-V102 PolarHBondContact N-O 2.78Å; Y73-V102 PolarHBondContact O-N 2.74Å; V100-V102 HydrophobicContact CG1-CG2 4.17Å; V102-V166 HydrophobicContact CG1-CG2 4.34Å; V102-F171 HydrophobicContact CG1-CD1 4.24Å; V102-F171 HydrophobicContact CG1-CD2 4.19Å; V102-F171 HydrophobicContact CG1-CE1 4.39Å; V102-F171 HydrophobicContact CG1-CE2 4.36Å; V102-F171 HydrophobicContact CG1-CG 4.18Å; V102-F171 HydrophobicContact CG2-CD1 3.77Å; V102-F171 HydrophobicContact CG2-CE1 3.68Å; V102-F171 HydrophobicContact CG2-CG 4.49Å; V102-F171 HydrophobicContact CG2-CZ 4.39Å; V102-L272 HydrophobicContact CG2-CD2 3.92Å
103T93.3Very high92.4Very high15 Ų1530.7 Ų30.79%0.09216%0.158CC..EExtended strand (participates in β ladder)trans-70.7134.3166.4-67.20000109.2M1 D70 G71 V166M1-T103 VanDerWaalsContact C-OG1 3.24Å; M1-T103 VanDerWaalsContact CA-OG1 3.31Å; M1-T103 WeakPolarHBondContact CA-OG1 3.36Å; M1-T103 WeakPolarHBondContact CB-OG1 3.48Å; M1-T103 PolarHBondContact N-OG1 2.92Å; M1-T103 WeakPolarHBondContact O-CB 3.34Å; M1-T103 PolarHBondContact O-OG1 3.16Å; D70-T103 HydrophobicContact CB-CG2 3.91Å; G71-T103 CarbonylContact O-C 3.58Å; G71-T103 WeakPolarHBondContact O-CA 3.34Å; T103-V166 VanDerWaalsContact O-CG2 3.31Å; T103-V166 WeakPolarHBondContact O-CG2 3.33Å
104V94.8Very high93.2Very high0 Ų029.9 Ų29.90%015%0.151CC..EExtended strand (participates in β ladder)trans-106111176.8-179.80000107.4L63 D70 G71 K106 E108 L109 V112L63-V104 HydrophobicContact CD1-CG2 4.28Å; D70-V104 CarbonylContact C-O 3.49Å; D70-V104 WeakPolarHBondContact CA-O 3.22Å; G71-V104 PolarHBondContact N-O 3.34Å; G71-V104 PolarHBondContact O-N 3.39Å; V104-K106 PolarHBondContact O-N 2.88Å; V104-E108 HydrophobicContact CG1-CB 4.25Å; V104-L109 HydrophobicContact CB-CD2 4.29Å; V104-L109 HydrophobicContact CG1-CD2 3.8Å; V104-L109 HydrophobicContact CG1-CG 4.18Å; V104-V112 HydrophobicContact CG1-CB 4.23Å; V104-V112 HydrophobicContact CG1-CG2 3.65Å; V104-V112 HydrophobicContact CG2-CG2 4.18Å
105P94.3Very high93.9Very high35 Ų3522.5 Ų22.523%0.22712%0.117CC..  trans-52.5140.5173.4-25.934.5000110.6D70 D107 E108 L109D70-P105 WeakPolarHBondContact OD1-CA 3.47Å; P105-D107 PolarHBondContact O-N 3.16Å; P105-E108 HydrophobicContact CB-CB 4.26Å; P105-E108 HydrophobicContact CB-CG 4.04Å; P105-E108 HydrophobicContact CG-CG 4.21Å; P105-E108 WeakPolarHBondContact O-CA 3.38Å; P105-E108 WeakPolarHBondContact O-CB 3.45Å; P105-E108 PolarHBondContact O-N 3.33Å; P105-L109 PolarHBondContact O-N 3.21Å
106K92.7Very high94.4Very high79 Ų7919.4 Ų19.434%0.34310%0.103SC..THydrogen-bonded Turntrans-55.9-28.8-174.969.5-178.4177.5176.70114.5D68 E69 D70 V104 E108 K136D68-K106 WeakPolarHBondContact O-CD 3.01Å; D68-K106 PolarHBondContact O-NZ 2.76Å; D68-K106 VanDerWaalsContact O-NZ 3.09Å; E69-K106 VanDerWaalsContact O-CB 3.23Å; E69-K106 WeakPolarHBondContact O-CB 3.33Å; D70-K106 PolarHBondContact OD1-N 2.93Å; V104-K106 PolarHBondContact O-N 2.88Å; K106-E108 VanDerWaalsContact C-N 3.31Å; K106-K136 PolarHBondContact O-NZ 2.78Å
107D93.4Very high94.7Very high110 Ų11020.9 Ų20.959%0.58811%0.111SC*.THydrogen-bonded Turntrans-83.2-10.4178.5-61.9-32.7000113.2P105 K136P105-D107 PolarHBondContact O-N 3.16Å; D107-K136 IonicContact OD1-NZ 2.68Å; D107-K136 PolarHBondContact OD1-NZ 2.82Å
108E96.1Very high94.9Very high56 Ų5622 Ų2226%0.26212%0.115SC..THydrogen-bonded Turntrans-99.3-6.1176.2-65.5-67.8167.100112.8V104 P105 K106 T110 N111 V112 L164V104-E108 HydrophobicContact CG1-CB 4.25Å; P105-E108 HydrophobicContact CB-CB 4.26Å; P105-E108 HydrophobicContact CB-CG 4.04Å; P105-E108 HydrophobicContact CG-CG 4.21Å; P105-E108 WeakPolarHBondContact O-CA 3.38Å; P105-E108 WeakPolarHBondContact O-CB 3.45Å; P105-E108 PolarHBondContact O-N 3.33Å; K106-E108 VanDerWaalsContact C-N 3.31Å; E108-T110 VanDerWaalsContact C-N 3.29Å; E108-T110 PolarHBondContact O-N 3.04Å; E108-N111 WeakPolarHBondContact O-CB 2.98Å; E108-N111 PolarHBondContact O-N 2.9Å; E108-N111 WeakPolarHBondContact OE2-CB 3.35Å; E108-N111 PolarHBondContact OE2-ND2 3.08Å; E108-V112 WeakPolarHBondContact O-CG2 3.27Å; E108-V112 PolarHBondContact O-N 2.9Å; E108-L164 HydrophobicContact CB-CD2 3.69Å; E108-L164 HydrophobicContact CG-CD2 3.64Å; E108-L164 WeakPolarHBondContact OE2-CD2 3.47Å
109L95.6Very high95.1Very high1 Ų122.1 Ų22.11%0.00512%0.116CC..Hα-helixtrans-54.4-44.1177.3-76.6172000112.1L63 W65 V104 P105 N111 V112 G113 I141 L144L63-L109 HydrophobicContact CD1-CD2 4.37Å; W65-L109 HydrophobicContact CB-CD1 4.16Å; W65-L109 HydrophobicContact CB-CD2 4.17Å; W65-L109 HydrophobicContact CD2-CD1 4.43Å; W65-L109 HydrophobicContact CD2-CD2 4.27Å; W65-L109 HydrophobicContact CE3-CD2 4.48Å; W65-L109 HydrophobicContact CG-CD1 3.83Å; W65-L109 HydrophobicContact CG-CD2 4.13Å; V104-L109 HydrophobicContact CB-CD2 4.29Å; V104-L109 HydrophobicContact CG1-CD2 3.8Å; V104-L109 HydrophobicContact CG1-CG 4.18Å; P105-L109 PolarHBondContact O-N 3.21Å; L109-N111 VanDerWaalsContact C-N 3.35Å; L109-N111 PolarHBondContact O-N 2.78Å; L109-V112 PolarHBondContact O-N 3.3Å; L109-G113 PolarHBondContact O-N 2.58Å; L109-I141 HydrophobicContact CB-CD1 3.99Å; L109-I141 HydrophobicContact CD1-CD1 4.22Å; L109-L144 HydrophobicContact CB-CD1 4.24Å
110T96Very high95.2Very high43 Ų4324.1 Ų24.126%0.26413%0.127SC..Hα-helixtrans-58.4-44.6174.2-65.60000112.2E108 G114 E143E108-T110 VanDerWaalsContact C-N 3.29Å; E108-T110 PolarHBondContact O-N 3.04Å; T110-G114 PolarHBondContact O-N 3.47Å; T110-E143 VanDerWaalsContact CG2-CD 3.5Å; T110-E143 HydrophobicContact CG2-CG 4.13Å; T110-E143 WeakPolarHBondContact CG2-OE2 3.48Å
111N97.6Very high95.4Very high56 Ų5625 Ų2530%0.29913%0.132SC..Hα-helixtrans-67.3-41.8179.6-74.8-33.1000111.5E108 L109 G114 V115 I162E108-N111 WeakPolarHBondContact O-CB 2.98Å; E108-N111 PolarHBondContact O-N 2.9Å; E108-N111 WeakPolarHBondContact OE2-CB 3.35Å; E108-N111 PolarHBondContact OE2-ND2 3.08Å; L109-N111 VanDerWaalsContact C-N 3.35Å; L109-N111 PolarHBondContact O-N 2.78Å; N111-G114 PolarHBondContact O-N 3.39Å; N111-V115 PolarHBondContact O-N 3.01Å; N111-I162 HydrophobicContact CB-CD1 3.94Å; N111-I162 HydrophobicContact CB-CG2 4.12Å
112V97.6Very high95.7Very high0 Ų026.6 Ų26.60%014%0.14CC..Hα-helixtrans-64-46.7176.5171.50000111L63 Y73 V104 E108 L109 G114 V115 L116 I162 L164L63-V112 HydrophobicContact CD1-CG1 4.23Å; L63-V112 HydrophobicContact CD2-CG1 4.36Å; Y73-V112 HydrophobicContact CD2-CG1 4.5Å; V104-V112 HydrophobicContact CG1-CB 4.23Å; V104-V112 HydrophobicContact CG1-CG2 3.65Å; V104-V112 HydrophobicContact CG2-CG2 4.18Å; E108-V112 WeakPolarHBondContact O-CG2 3.27Å; E108-V112 PolarHBondContact O-N 2.9Å; L109-V112 PolarHBondContact O-N 3.3Å; V112-G114 VanDerWaalsContact C-N 3.32Å; V112-G114 PolarHBondContact O-N 2.73Å; V112-V115 VanDerWaalsContact O-CG1 3.24Å; V112-V115 WeakPolarHBondContact O-CG1 2.96Å; V112-V115 PolarHBondContact O-N 2.86Å; V112-L116 HydrophobicContact CG1-CD1 3.74Å; V112-L116 HydrophobicContact CG1-CG 4.24Å; V112-L116 WeakPolarHBondContact O-CB 3.17Å; V112-L116 VanDerWaalsContact O-CG 3.23Å; V112-L116 WeakPolarHBondContact O-CG 3.32Å; V112-L116 PolarHBondContact O-N 3.27Å; V112-I162 HydrophobicContact CG2-CD1 3.83Å; V112-L164 HydrophobicContact CG2-CD1 3.79Å
113G96.5Very high95.9Very high0 Ų028.5 Ų28.50%015%0.15CC..Hα-helixtrans-56.7-48174.100000111.9L109 V115 L116 D117 L144L109-G113 PolarHBondContact O-N 2.58Å; G113-V115 VanDerWaalsContact C-N 3.34Å; G113-V115 PolarHBondContact O-N 2.78Å; G113-L116 PolarHBondContact O-N 2.97Å; G113-D117 WeakPolarHBondContact O-CB 3.28Å; G113-D117 PolarHBondContact O-N 2.86Å; G113-L144 VanDerWaalsContact CA-CD2 3.4Å
114G96.3Very high96Very high1 Ų130.6 Ų30.61%0.0116%0.156CC..Hα-helixtrans-63.7-33.3-17900000114.5T110 N111 V112 Y118 R160T110-G114 PolarHBondContact O-N 3.47Å; N111-G114 PolarHBondContact O-N 3.39Å; V112-G114 VanDerWaalsContact C-N 3.32Å; V112-G114 PolarHBondContact O-N 2.73Å; G114-Y118 WeakPolarHBondContact O-CD2 3.08Å; G114-R160 VanDerWaalsContact CA-NH1 3.25Å; G114-R160 VanDerWaalsContact O-CD 3.29Å; G114-R160 WeakPolarHBondContact O-CD 3.38Å; G114-R160 PolarHBondContact O-NH1 2.61Å
115V97.7Very high96Very high0 Ų033 Ų330%017%0.167CC..Hα-helixtrans-80-34.4174.973.70000111.9N111 V112 G113 D117 Y118 R160 I162 F173 S175N111-V115 PolarHBondContact O-N 3.01Å; V112-V115 VanDerWaalsContact O-CG1 3.24Å; V112-V115 WeakPolarHBondContact O-CG1 2.96Å; V112-V115 PolarHBondContact O-N 2.86Å; G113-V115 VanDerWaalsContact C-N 3.34Å; G113-V115 PolarHBondContact O-N 2.78Å; V115-D117 VanDerWaalsContact C-N 3.3Å; V115-D117 PolarHBondContact O-N 2.67Å; V115-Y118 WeakPolarHBondContact O-CB 3.07Å; V115-Y118 PolarHBondContact O-N 3.14Å; V115-Y118 VanDerWaalsContact O-N 3.13Å; V115-R160 HydrophobicContact CB-CG 4.46Å; V115-R160 HydrophobicContact CG2-CB 4.31Å; V115-R160 HydrophobicContact CG2-CG 4.4Å; V115-I162 HydrophobicContact CB-CG1 4.3Å; V115-I162 HydrophobicContact CB-CG2 4.36Å; V115-I162 HydrophobicContact CG1-CD1 3.81Å; V115-I162 HydrophobicContact CG1-CG1 3.94Å; V115-F173 HydrophobicContact CB-CB 4.43Å; V115-F173 HydrophobicContact CG1-CB 3.73Å; V115-F173 HydrophobicContact CG1-CD1 4.15Å; V115-F173 HydrophobicContact CG1-CG 4.09Å; V115-F173 HydrophobicContact CG2-CB 3.88Å; V115-S175 WeakPolarHBondContact O-CB 3.31Å; V115-S175 PolarHBondContact O-OG 3.48Å
116L97.7Very high96Very high2 Ų237.3 Ų37.31%0.0118%0.18CC..Hα-helixtrans-64.4-36.4175.4-71.8172.3000111.9L63 Y73 V112 G113 Y118 Q119 P121 L147L63-L116 HydrophobicContact CD2-CD1 4.25Å; Y73-L116 HydrophobicContact CD2-CD1 4.18Å; Y73-L116 HydrophobicContact CE2-CD1 3.83Å; Y73-L116 HydrophobicContact CE2-CD2 3.54Å; Y73-L116 HydrophobicContact CE2-CG 4.26Å; V112-L116 HydrophobicContact CG1-CD1 3.74Å; V112-L116 HydrophobicContact CG1-CG 4.24Å; V112-L116 WeakPolarHBondContact O-CB 3.17Å; V112-L116 VanDerWaalsContact O-CG 3.23Å; V112-L116 WeakPolarHBondContact O-CG 3.32Å; V112-L116 PolarHBondContact O-N 3.27Å; G113-L116 PolarHBondContact O-N 2.97Å; L116-Y118 PolarHBondContact O-N 3.45Å; L116-Y118 VanDerWaalsContact O-N 3.12Å; L116-Q119 WeakPolarHBondContact O-CB 3.27Å; L116-Q119 PolarHBondContact O-N 2.92Å; L116-P121 VanDerWaalsContact O-CD 3.31Å; L116-P121 WeakPolarHBondContact O-CD 3.21Å; L116-L147 HydrophobicContact CB-CD1 4.21Å; L116-L147 HydrophobicContact CB-CD2 4.27Å
117D96.2Very high95.9Very high30 Ų3035.5 Ų35.516%0.1617%0.172CC..THydrogen-bonded Turntrans-61.7-19.2175.4175.743.4000112.8G113 V115 L147 K154G113-D117 WeakPolarHBondContact O-CB 3.28Å; G113-D117 PolarHBondContact O-N 2.86Å; V115-D117 VanDerWaalsContact C-N 3.3Å; V115-D117 PolarHBondContact O-N 2.67Å; D117-L147 VanDerWaalsContact CA-CD2 3.49Å; D117-L147 HydrophobicContact CB-CD2 3.72Å; D117-K154 PolarHBondContact O-NZ 3.2Å; D117-K154 VanDerWaalsContact O-NZ 3.13Å; D117-K154 IonicContact OD1-NZ 3.98Å; D117-K154 PolarHBondContact OD1-NZ 3.33Å; D117-K154 WeakPolarHBondContact OD2-CE 2.98Å; D117-K154 IonicContact OD2-NZ 2.77Å; D117-K154 PolarHBondContact OD2-NZ 3.5Å
118Y96.9Very high95.7Very high24 Ų2431.7 Ų31.79%0.09415%0.154CC..THydrogen-bonded Turntrans-84.8-13.9172.2-84.7-121.1000113.1G114 V115 L116 K154 P157 R160 K176 L177G114-Y118 WeakPolarHBondContact O-CD2 3.08Å; V115-Y118 WeakPolarHBondContact O-CB 3.07Å; V115-Y118 PolarHBondContact O-N 3.14Å; V115-Y118 VanDerWaalsContact O-N 3.13Å; L116-Y118 PolarHBondContact O-N 3.45Å; L116-Y118 VanDerWaalsContact O-N 3.12Å; Y118-K154 HydrophobicContact CD2-CD 4.25Å; Y118-K154 HydrophobicContact CE2-CD 3.75Å; Y118-P157 WeakPolarHBondContact CE1-O 3.32Å; Y118-P157 PolarHBondContact OH-O 3.15Å; Y118-R160 HydrophobicContact CD1-CB 3.67Å; Y118-R160 HydrophobicContact CD2-CB 3.98Å; Y118-R160 HydrophobicContact CE1-CB 3.93Å; Y118-R160 HydrophobicContact CE2-CB 4.26Å; Y118-R160 HydrophobicContact CG-CB 3.67Å; Y118-K176 CarbonylContact O-C 3.25Å; Y118-L177 HydrophobicContact CD1-CD1 4.11Å; Y118-L177 HydrophobicContact CD1-CG 3.93Å; Y118-L177 HydrophobicContact CE1-CD1 4.11Å; Y118-L177 HydrophobicContact CE1-CG 4.43Å; Y118-L177 HydrophobicContact CG-CD2 4.44Å; Y118-L177 HydrophobicContact CG-CG 4.26Å; Y118-L177 PolarHBondContact O-N 3.08Å
119Q95.7Very high95.1Very high4 Ų429.7 Ų29.72%0.01915%0.145CC..SBendtrans-80-8.6173.3-55.9-173.931.600112.4S57 L116 S175 N257 G268 G270S57-Q119 WeakPolarHBondContact CB-O 3.39Å; S57-Q119 PolarHBondContact OG-O 2.83Å; L116-Q119 WeakPolarHBondContact O-CB 3.27Å; L116-Q119 PolarHBondContact O-N 2.92Å; Q119-S175 VanDerWaalsContact CG-CB 3.4Å; Q119-S175 WeakPolarHBondContact CG-OG 3.42Å; Q119-S175 PolarHBondContact NE2-OG 2.87Å; Q119-N257 PolarHBondContact OE1-ND2 3.21Å; Q119-G268 CarbonylContact O-C 3.6Å; Q119-G268 WeakPolarHBondContact O-CA 3.41Å; Q119-G270 VanDerWaalsContact CD-CA 3.42Å
120D94.9Very high94Very high43 Ų4336.5 Ų36.523%0.2317%0.174CC..  trans50.153.4-174-160.628.7000112.7S57S57-D120 WeakPolarHBondContact CB-O 3.47Å
121P97Very high92.7Very high21 Ų2137.4 Ų37.414%0.13618%0.18CC..  trans-74.4149.3-171.932.9-36.2000111.9Y42 A59 L116 I123 L147Y42-P121 HydrophobicContact CD2-CB 3.62Å; Y42-P121 HydrophobicContact CE2-CB 4.3Å; Y42-P121 HydrophobicContact CG-CB 3.77Å; A59-P121 HydrophobicContact CB-CB 4.27Å; L116-P121 VanDerWaalsContact O-CD 3.31Å; L116-P121 WeakPolarHBondContact O-CD 3.21Å; P121-I123 HydrophobicContact CB-CD1 4.27Å; P121-I123 HydrophobicContact CG-CD1 3.93Å; P121-I123 PolarHBondContact O-N 3.04Å; P121-L147 HydrophobicContact CG-CD2 4.14Å
122I96.8Very high90.9Very high38 Ų3844.4 Ų44.420%0.19521%0.211CC..  trans-87.2100.2174.2-63.4153.6000108.6Y42 S43 N44 I53 Y124Y42-I122 CarbonylContact C-O 3.55Å; Y42-I122 WeakPolarHBondContact CA-O 3.11Å; Y42-I122 VanDerWaalsContact CB-O 3.24Å; Y42-I122 WeakPolarHBondContact CB-O 3.2Å; S43-I122 PolarHBondContact N-O 2.84Å; N44-I122 HydrophobicContact CB-CD1 3.78Å; I53-I122 HydrophobicContact CB-CD1 3.75Å; I53-I122 HydrophobicContact CD1-CD1 3.76Å; I53-I122 HydrophobicContact CD1-CG1 4.45Å; I53-I122 HydrophobicContact CD1-CG2 3.94Å; I53-I122 HydrophobicContact CG1-CD1 4.36Å; I53-I122 HydrophobicContact CG2-CD1 3.65Å; I122-Y124 PolarHBondContact O-N 2.75Å
123I96.8Very high89.2Confident40 Ų4046.6 Ų46.621%0.20523%0.229CC..EExtended strand (participates in β ladder)trans-72.3124.7175.7-49.7-46.1000109.2I40 Y42 P121 Y126 L147I40-I123 HydrophobicContact CG2-CD1 3.78Å; I40-I123 HydrophobicContact CG2-CG2 4.26Å; Y42-I123 HydrophobicContact CD1-CD1 4.42Å; Y42-I123 HydrophobicContact CG-CD1 4.31Å; P121-I123 HydrophobicContact CB-CD1 4.27Å; P121-I123 HydrophobicContact CG-CD1 3.93Å; P121-I123 PolarHBondContact O-N 3.04Å; I123-Y126 HydrophobicContact CG2-CD1 4.15Å; I123-L147 HydrophobicContact CD1-CB 4.33Å; I123-L147 HydrophobicContact CG1-CB 4.47Å; I123-L147 WeakPolarHBondContact CG1-O 3.29Å
124Y95.6Very high87.5Confident60 Ų6051 Ų5124%0.23527%0.266CS..EExtended strand (participates in β ladder)trans-116.6-13.8176.174.7-86.1000113G41 P46 P47 P82 F84 I122G41-Y124 VanDerWaalsContact C-CE1 3.48Å; G41-Y124 WeakPolarHBondContact O-CD1 3.47Å; G41-Y124 PolarHBondContact O-N 2.8Å; P46-Y124 HydrophobicContact CB-CD1 3.67Å; P46-Y124 HydrophobicContact CB-CD2 3.59Å; P46-Y124 HydrophobicContact CB-CE1 4.1Å; P46-Y124 HydrophobicContact CB-CE2 4.02Å; P46-Y124 HydrophobicContact CB-CG 3.39Å; P46-Y124 HydrophobicContact CG-CG 4.13Å; P47-Y124 HydrophobicContact CG-CE2 4.36Å; P82-Y124 VanDerWaalsContact CD-OH 3.26Å; P82-Y124 WeakPolarHBondContact CD-OH 3.35Å; P82-Y124 WeakPolarHBondContact CG-OH 3.49Å; P82-Y124 PolarHBondContact O-OH 3.12Å; F84-Y124 AromaticContact CD2-CE2 3.6Å; F84-Y124 HydrophobicContact CD2-CE2 3.6Å; F84-Y124 AromaticContact CD2-CZ 3.75Å; F84-Y124 WeakPolarHBondContact CD2-OH 3.45Å; F84-Y124 HydrophobicContact CE2-CE1 4.37Å; F84-Y124 AromaticContact CE2-CE2 3.93Å; F84-Y124 HydrophobicContact CE2-CE2 3.93Å; F84-Y124 AromaticContact CE2-CZ 3.57Å; F84-Y124 WeakPolarHBondContact CE2-OH 3.2Å; I122-Y124 PolarHBondContact O-N 2.75Å
125F94.7Very high86.1Confident49 Ų4952.4 Ų52.422%0.21528%0.28CS..EExtended strand (participates in β ladder)trans-146.7137.6175.8-177.6-97.2000109.6V39 G41 F84 Q127V39-F125 HydrophobicContact CB-CD1 4.37Å; V39-F125 HydrophobicContact CB-CE1 3.98Å; V39-F125 HydrophobicContact CG1-CD1 3.98Å; V39-F125 HydrophobicContact CG1-CE1 3.94Å; G41-F125 PolarHBondContact N-O 3.08Å; G41-F125 PolarHBondContact O-N 3.18Å; F84-F125 HydrophobicContact CB-CB 4.35Å; F84-F125 HydrophobicContact CB-CD1 3.84Å; F84-F125 HydrophobicContact CB-CD2 3.53Å; F84-F125 HydrophobicContact CB-CE1 3.94Å; F84-F125 HydrophobicContact CB-CE2 3.64Å; F84-F125 HydrophobicContact CB-CG 3.63Å; F84-F125 HydrophobicContact CB-CZ 3.85Å; F84-F125 AromaticContact CD1-CD1 3.61Å; F84-F125 HydrophobicContact CD1-CD1 3.61Å; F84-F125 AromaticContact CD1-CE1 3.65Å; F84-F125 HydrophobicContact CD1-CE1 3.65Å; F84-F125 HydrophobicContact CD1-CG 4.23Å; F84-F125 HydrophobicContact CD1-CZ 4.3Å; F84-F125 HydrophobicContact CD2-CB 3.43Å; F84-F125 VanDerWaalsContact CD2-CB 3.43Å; F84-F125 AromaticContact CD2-CD1 3.55Å; F84-F125 HydrophobicContact CD2-CD1 3.55Å; F84-F125 HydrophobicContact CD2-CD2 4.22Å; F84-F125 HydrophobicContact CD2-CE1 4.36Å; F84-F125 AromaticContact CD2-CG 3.46Å; F84-F125 HydrophobicContact CD2-CG 3.46Å; F84-F125 VanDerWaalsContact CD2-CG 3.46Å; F84-F125 HydrophobicContact CE1-CD1 4.04Å; F84-F125 HydrophobicContact CE1-CE1 4.26Å; F84-F125 HydrophobicContact CE2-CB 3.9Å; F84-F125 AromaticContact CE2-CD1 3.92Å; F84-F125 HydrophobicContact CE2-CD1 3.92Å; F84-F125 HydrophobicContact CE2-CG 4.14Å; F84-F125 HydrophobicContact CG-CB 4.04Å; F84-F125 AromaticContact CG-CD1 3.39Å; F84-F125 HydrophobicContact CG-CD1 3.39Å; F84-F125 AromaticContact CG-CD2 3.99Å; F84-F125 HydrophobicContact CG-CD2 3.99Å; F84-F125 AromaticContact CG-CE1 3.74Å; F84-F125 HydrophobicContact CG-CE1 3.74Å; F84-F125 HydrophobicContact CG-CE2 4.3Å; F84-F125 AromaticContact CG-CG 3.52Å; F84-F125 HydrophobicContact CG-CG 3.52Å; F84-F125 HydrophobicContact CG-CZ 4.18Å; F84-F125 HydrophobicContact CZ-CD1 4.17Å; F125-Q127 HydrophobicContact CE1-CB 4.09Å; F125-Q127 HydrophobicContact CZ-CB 4.19Å
126Y94.2Very high84.9Confident127 Ų12754.8 Ų54.850%0.49829%0.29SS..EExtended strand (participates in β ladder)trans-148.7149.5164.763.9-87.4000110.3V39 I123 L138 T148V39-Y126 CarbonylContact O-C 3.57Å; V39-Y126 WeakPolarHBondContact O-CA 3.44Å; I123-Y126 HydrophobicContact CG2-CD1 4.15Å; Y126-L138 HydrophobicContact CD2-CD2 3.88Å; Y126-T148 HydrophobicContact CD1-CG2 4.01Å; Y126-T148 HydrophobicContact CD2-CG2 3.99Å; Y126-T148 HydrophobicContact CG-CG2 3.62Å
127Q90.9Very high84.2Confident41 Ų4156.1 Ų56.119%0.19230%0.297CS..EExtended strand (participates in β ladder)trans-138.6133.1176.7178.8176.2-62.700108.2E34 V37 N38 V39 F125E34-Q127 PolarHBondContact O-NE2 2.9Å; V37-Q127 PolarHBondContact O-NE2 2.04Å; N38-Q127 CarbonylContact C-O 3.54Å; N38-Q127 VanDerWaalsContact CA-O 3.28Å; N38-Q127 WeakPolarHBondContact CA-O 3.22Å; V39-Q127 HydrophobicContact CB-CB 4.28Å; V39-Q127 HydrophobicContact CG2-CB 4.5Å; V39-Q127 PolarHBondContact N-O 2.59Å; V39-Q127 PolarHBondContact O-N 2.83Å; F125-Q127 HydrophobicContact CE1-CB 4.09Å; F125-Q127 HydrophobicContact CZ-CB 4.19Å
128S89.1Confident83.8Confident30 Ų3054.8 Ų54.821%0.2129%0.29CS..  trans-96.2142.6161.4-164.70000107.8N38 K130 N139N38-S128 WeakPolarHBondContact OD1-CA 3.3Å; S128-K130 PolarHBondContact O-N 2.84Å; S128-N139 PolarHBondContact OG-ND2 3.3Å
129Q83.5Confident83.4Confident13 Ų1357.7 Ų57.76%0.06131%0.307CS..  trans-53.4141170.168.8-167.511.400110.2E35 E36 N38 A67 D137E35-Q129 CarbonylContact O-C 3.57Å; E35-Q129 VanDerWaalsContact O-CA 3.28Å; E35-Q129 WeakPolarHBondContact O-CA 3.2Å; E36-Q129 PolarHBondContact O-OE1 2.8Å; N38-Q129 PolarHBondContact ND2-OE1 3.43Å; N38-Q129 VanDerWaalsContact ND2-OE1 3.09Å; N38-Q129 PolarHBondContact OD1-N 3.14Å; A67-Q129 VanDerWaalsContact N-OE1 3.16Å; Q129-D137 HydrophobicContact CG-CB 3.91Å
130K71.2Confident83.1Confident145 Ų14561.3 Ų61.363%0.6333%0.33SS*.SBendtrans-88.3-26.5-173.5-66.3-175.7-173.1170.20113.6E35 S128E35-K130 HydrophobicContact CB-CD 4.37Å; E35-K130 HydrophobicContact CG-CD 4.37Å; E35-K130 PolarHBondContact O-N 3.15Å; E35-K130 IonicContact OE1-NZ 3.9Å; E35-K130 PolarHBondContact OE1-NZ 3.05Å; S128-K130 PolarHBondContact O-N 2.84Å
131T69Low83Confident62 Ų6259.5 Ų59.538%0.3832%0.32SS..SBendtrans-77.7136.318046.80000109.5A133T131-A133 PolarHBondContact O-N 3.37Å
132E60Low82.9Confident202 Ų20262.7 Ų62.794%0.94434%0.341SS*.  trans-68.358.2164.3-70.4-17316500109.6A134E132-A134 PolarHBondContact O-N 3Å
133A62.2Low82.8Confident47 Ų4763.9 Ų63.939%0.38835%0.346SS..  trans-67.9122.6157.900000106.2A67 T131 G135A67-A133 HydrophobicContact CB-CB 4.09Å; T131-A133 PolarHBondContact O-N 3.37Å; A133-G135 PolarHBondContact O-N 3Å; A133-G135 VanDerWaalsContact O-N 3.15Å
134A60.4Low82.7Confident93 Ų9362 Ų6277%0.76934%0.336SS*.SBendtrans-54.3121.516800000108E132E132-A134 PolarHBondContact O-N 3Å
135G66.5Low82.7Confident29 Ų2961.7 Ų61.730%0.29934%0.336SS..SBendtrans152.2-171.117800000115.5A133 D137 T140A133-G135 PolarHBondContact O-N 3Å; A133-G135 VanDerWaalsContact O-N 3.15Å; G135-D137 VanDerWaalsContact C-N 3.32Å; G135-D137 PolarHBondContact O-N 2.88Å; G135-T140 PolarHBondContact O-OG1 3.37Å
136K72.9Confident82.7Confident50 Ų5060.7 Ų60.722%0.21734%0.336CS..  trans-71.467-176.9-71.8176.8177.2174.10113.7W65 K106 D107 T140 I141W65-K136 PolarHBondContact NE1-O 3.32Å; K106-K136 PolarHBondContact O-NZ 2.78Å; D107-K136 IonicContact OD1-NZ 2.68Å; D107-K136 PolarHBondContact OD1-NZ 2.82Å; K136-T140 VanDerWaalsContact CA-OG1 3.3Å; K136-T140 WeakPolarHBondContact CA-OG1 3.35Å; K136-I141 HydrophobicContact CB-CD1 3.83Å; K136-I141 HydrophobicContact CB-CG1 4.19Å; K136-I141 HydrophobicContact CD-CD1 4.18Å; K136-I141 HydrophobicContact CG-CD1 4.15Å; K136-I141 HydrophobicContact CG-CG1 4.28Å
137D82.6Confident82.9Confident31 Ų3155.4 Ų55.417%0.16632%0.317CS..  trans-66.7177.8165.883-13000112.5Q129 G135 N139 T140Q129-D137 HydrophobicContact CG-CB 3.91Å; G135-D137 VanDerWaalsContact C-N 3.32Å; G135-D137 PolarHBondContact O-N 2.88Å; D137-N139 PolarHBondContact O-N 3.4Å; D137-N139 WeakPolarHBondContact OD1-CA 3.46Å; D137-N139 PolarHBondContact OD1-N 2.88Å; D137-N139 PolarHBondContact OD2-ND2 3.42Å; D137-T140 PolarHBondContact N-OG1 2.77Å; D137-T140 PolarHBondContact O-N 3.48Å; D137-T140 PolarHBondContact O-OG1 3.44Å; D137-T140 VanDerWaalsContact OD1-CB 3.29Å; D137-T140 WeakPolarHBondContact OD1-CB 3.44Å; D137-T140 WeakPolarHBondContact OD1-CG2 3.2Å; D137-T140 PolarHBondContact OD1-N 3.32Å; D137-T140 PolarHBondContact OD1-OG1 3.17Å
138L89.2Confident83.1Confident2 Ų254.6 Ų54.61%0.0132%0.315CS..THydrogen-bonded Turntrans-59.5-32.7175.7177.263.3000113.4N38 I40 W65 Y126 L144 K145 T148N38-L138 PolarHBondContact OD1-N 3.07Å; N38-L138 VanDerWaalsContact OD1-N 3.15Å; I40-L138 HydrophobicContact CD1-CD1 3.75Å; I40-L138 HydrophobicContact CG1-CD1 4.12Å; W65-L138 HydrophobicContact CH2-CD1 3.89Å; W65-L138 HydrophobicContact CZ2-CB 4.35Å; W65-L138 HydrophobicContact CZ2-CD1 4.39Å; Y126-L138 HydrophobicContact CD2-CD2 3.88Å; L138-L144 HydrophobicContact CD1-CB 4.05Å; L138-K145 WeakPolarHBondContact O-CB 3.36Å; L138-T148 HydrophobicContact CD1-CG2 4.33Å; L138-T148 HydrophobicContact CD2-CG2 4.09Å
139N88.1Confident83.4Confident84 Ų8456.8 Ų56.845%0.44932%0.322SS..THydrogen-bonded Turntrans-84-20.3-174.5-56.5-63.7000113.5S128 D137 K145S128-N139 PolarHBondContact OG-ND2 3.3Å; D137-N139 PolarHBondContact O-N 3.4Å; D137-N139 WeakPolarHBondContact OD1-CA 3.46Å; D137-N139 PolarHBondContact OD1-N 2.88Å; D137-N139 PolarHBondContact OD2-ND2 3.42Å; N139-K145 WeakPolarHBondContact OD1-CE 3.42Å; N139-K145 PolarHBondContact OD1-NZ 3.13Å
140T89.5Confident83.8Confident80 Ų8061.4 Ų61.449%0.49135%0.352SS..THydrogen-bonded Turntrans-89.6-13.1-178.150.70000113.3G135 K136 D137 P142G135-T140 PolarHBondContact O-OG1 3.37Å; K136-T140 VanDerWaalsContact CA-OG1 3.3Å; K136-T140 WeakPolarHBondContact CA-OG1 3.35Å; D137-T140 PolarHBondContact N-OG1 2.77Å; D137-T140 PolarHBondContact O-N 3.48Å; D137-T140 PolarHBondContact O-OG1 3.44Å; D137-T140 VanDerWaalsContact OD1-CB 3.29Å; D137-T140 WeakPolarHBondContact OD1-CB 3.44Å; D137-T140 WeakPolarHBondContact OD1-CG2 3.2Å; D137-T140 PolarHBondContact OD1-N 3.32Å; D137-T140 PolarHBondContact OD1-OG1 3.17Å; T140-P142 WeakPolarHBondContact O-CD 3.19Å
141I92.4Very high84.6Confident5 Ų558.9 Ų58.93%0.02635%0.351CS..  trans-104.999.2170-57.9172.3000109L109 K136 E143 L144 K145L109-I141 HydrophobicContact CB-CD1 3.99Å; L109-I141 HydrophobicContact CD1-CD1 4.22Å; K136-I141 HydrophobicContact CB-CD1 3.83Å; K136-I141 HydrophobicContact CB-CG1 4.19Å; K136-I141 HydrophobicContact CD-CD1 4.18Å; K136-I141 HydrophobicContact CG-CD1 4.15Å; K136-I141 HydrophobicContact CG-CG1 4.28Å; I141-E143 VanDerWaalsContact C-N 3.27Å; I141-E143 PolarHBondContact O-N 3.21Å; I141-L144 HydrophobicContact CB-CB 4.13Å; I141-L144 HydrophobicContact CB-CD1 3.96Å; I141-L144 HydrophobicContact CB-CG 4.19Å; I141-L144 HydrophobicContact CD1-CD1 3.55Å; I141-L144 HydrophobicContact CG1-CD1 4.35Å; I141-L144 HydrophobicContact CG2-CB 4.02Å; I141-L144 HydrophobicContact CG2-CD1 3.81Å; I141-L144 HydrophobicContact CG2-CG 3.72Å; I141-L144 PolarHBondContact O-N 3.41Å; I141-K145 PolarHBondContact O-N 3.36Å
142P94.3Very high85.6Confident88 Ų8862.5 Ų62.557%0.57136%0.362SS*.Hα-helixtrans-55.8-37.1-175.2-27.636.3000114.1T140 L144 K145 A146T140-P142 WeakPolarHBondContact O-CD 3.19Å; P142-L144 VanDerWaalsContact C-N 3.33Å; P142-L144 PolarHBondContact O-N 3.01Å; P142-K145 PolarHBondContact O-N 2.82Å; P142-A146 VanDerWaalsContact O-CB 3.24Å; P142-A146 WeakPolarHBondContact O-CB 3.21Å; P142-A146 PolarHBondContact O-N 2.84Å
143E95.4Very high86.8Confident64 Ų6457.9 Ų57.930%0.29935%0.349SS..Hα-helixtrans-68.1-31179.4-70.279.6177.500113.2T110 I141T110-E143 VanDerWaalsContact CG2-CD 3.5Å; T110-E143 HydrophobicContact CG2-CG 4.13Å; T110-E143 WeakPolarHBondContact CG2-OE2 3.48Å; I141-E143 VanDerWaalsContact C-N 3.27Å; I141-E143 PolarHBondContact O-N 3.21Å
144L95.5Very high87.9Confident0 Ų058 Ų580%034%0.341CS..Hα-helixtrans-81.7-40.5174.4-67.7175.2000110.7I40 L63 W65 L109 G113 L138 I141 P142 A146 L147I40-L144 HydrophobicContact CD1-CB 4.25Å; I40-L144 HydrophobicContact CD1-CD2 4.21Å; L63-L144 HydrophobicContact CD2-CD2 3.32Å; W65-L144 HydrophobicContact CH2-CB 4.24Å; W65-L144 HydrophobicContact CH2-CD1 3.56Å; W65-L144 HydrophobicContact CH2-CG 4.35Å; W65-L144 HydrophobicContact CZ2-CD1 3.55Å; W65-L144 HydrophobicContact CZ3-CD1 4.06Å; L109-L144 HydrophobicContact CB-CD1 4.24Å; G113-L144 VanDerWaalsContact CA-CD2 3.4Å; L138-L144 HydrophobicContact CD1-CB 4.05Å; I141-L144 HydrophobicContact CB-CB 4.13Å; I141-L144 HydrophobicContact CB-CD1 3.96Å; I141-L144 HydrophobicContact CB-CG 4.19Å; I141-L144 HydrophobicContact CD1-CD1 3.55Å; I141-L144 HydrophobicContact CG1-CD1 4.35Å; I141-L144 HydrophobicContact CG2-CB 4.02Å; I141-L144 HydrophobicContact CG2-CD1 3.81Å; I141-L144 HydrophobicContact CG2-CG 3.72Å; I141-L144 PolarHBondContact O-N 3.41Å; P142-L144 VanDerWaalsContact C-N 3.33Å; P142-L144 PolarHBondContact O-N 3.01Å; L144-A146 VanDerWaalsContact C-N 3.26Å; L144-A146 PolarHBondContact O-N 3.18Å; L144-L147 HydrophobicContact CD2-CD1 4.2Å; L144-L147 WeakPolarHBondContact O-CB 3.14Å; L144-L147 PolarHBondContact O-N 3.03Å
145K95Very high88.8Confident53 Ų5362.3 Ų62.323%0.2334%0.338CS..Hα-helixtrans-56.4-43.5173.6-176.858.8-179.7-175.40111.6L138 N139 I141 P142 L147 T148L138-K145 WeakPolarHBondContact O-CB 3.36Å; N139-K145 WeakPolarHBondContact OD1-CE 3.42Å; N139-K145 PolarHBondContact OD1-NZ 3.13Å; I141-K145 PolarHBondContact O-N 3.36Å; P142-K145 PolarHBondContact O-N 2.82Å; K145-L147 PolarHBondContact O-N 3.48Å; K145-T148 PolarHBondContact O-N 3.24Å; K145-T148 PolarHBondContact O-OG1 3.22Å
146A95.5Very high89.8Confident28 Ų2866.3 Ų66.323%0.23136%0.357CS..G310 helixtrans-58.3-28.1-179.600000113.6P142 L144 T148 E149P142-A146 VanDerWaalsContact O-CB 3.24Å; P142-A146 WeakPolarHBondContact O-CB 3.21Å; P142-A146 PolarHBondContact O-N 2.84Å; L144-A146 VanDerWaalsContact C-N 3.26Å; L144-A146 PolarHBondContact O-N 3.18Å; A146-T148 PolarHBondContact O-N 3.47Å; A146-E149 PolarHBondContact O-N 3.29Å
147L96.6Very high90.8Very high16 Ų1667.5 Ų67.58%0.08437%0.37CS..G310 helixtrans-64-30.8174.2-65.7172.1000111.9I40 L116 D117 P121 I123 L144 K145I40-L147 HydrophobicContact CD1-CB 4.35Å; I40-L147 HydrophobicContact CD1-CD1 3.9Å; L116-L147 HydrophobicContact CB-CD1 4.21Å; L116-L147 HydrophobicContact CB-CD2 4.27Å; D117-L147 VanDerWaalsContact CA-CD2 3.49Å; D117-L147 HydrophobicContact CB-CD2 3.72Å; P121-L147 HydrophobicContact CG-CD2 4.14Å; I123-L147 HydrophobicContact CD1-CB 4.33Å; I123-L147 HydrophobicContact CG1-CB 4.47Å; I123-L147 WeakPolarHBondContact CG1-O 3.29Å; L144-L147 HydrophobicContact CD2-CD1 4.2Å; L144-L147 WeakPolarHBondContact O-CB 3.14Å; L144-L147 PolarHBondContact O-N 3.03Å; K145-L147 PolarHBondContact O-N 3.48Å
148T95.7Very high91.3Very high25 Ų2570.5 Ų70.515%0.15338%0.38CS..G310 helixtrans-921.7-177.769.60000113.6I40 Y126 L138 K145 A146I40-T148 HydrophobicContact CD1-CG2 4.49Å; Y126-T148 HydrophobicContact CD1-CG2 4.01Å; Y126-T148 HydrophobicContact CD2-CG2 3.99Å; Y126-T148 HydrophobicContact CG-CG2 3.62Å; L138-T148 HydrophobicContact CD1-CG2 4.33Å; L138-T148 HydrophobicContact CD2-CG2 4.09Å; K145-T148 PolarHBondContact O-N 3.24Å; K145-T148 PolarHBondContact O-OG1 3.22Å; A146-T148 PolarHBondContact O-N 3.47Å
149E95.3Very high91.7Very high76 Ų7671.6 Ų71.636%0.35539%0.387SS..SBendtrans-107.1162.1178.2-67.3-179.9173.700110.4A146 K152A146-E149 PolarHBondContact O-N 3.29Å; E149-K152 IonicContact OE2-NZ 2.74Å; E149-K152 PolarHBondContact OE2-NZ 3.07Å
150P92.7Very high92.1Very high109 Ų10971.1 Ų71.171%0.70838%0.378SS*.PPolyproline II helixtrans-53.4135.2170.8-26.435.3000111.6K152P150-K152 PolarHBondContact O-N 3.14Å
151P87.9Confident92.5Very high93 Ų9370.7 Ų70.760%0.60437%0.373SS*.PPolyproline II helixtrans-62.8131-175.524.2-33.1000110.8
152K89.1Confident92.8Very high138 Ų13871.2 Ų71.260%0.638%0.376SS*.PPolyproline II helixtrans-85.8138.1175.4-65.5172-172.3160.20109.5E149 P150 K154E149-K152 IonicContact OE2-NZ 2.74Å; E149-K152 PolarHBondContact OE2-NZ 3.07Å; P150-K152 PolarHBondContact O-N 3.14Å; K152-K154 PolarHBondContact O-N 2.73Å
153P85.3Confident93Very high104 Ų10472.1 Ų72.168%0.67537%0.371SS*.PPolyproline II helixtrans-56.5133.9173.7-23.632.9000111.2
154K86.9Confident93Very high51 Ų5169.2 Ų69.222%0.22236%0.357CS..  trans-117.4133.2175.7-61177.3-179.295.80109D117 Y118 K152 L177D117-K154 PolarHBondContact O-NZ 3.2Å; D117-K154 VanDerWaalsContact O-NZ 3.13Å; D117-K154 IonicContact OD1-NZ 3.98Å; D117-K154 PolarHBondContact OD1-NZ 3.33Å; D117-K154 WeakPolarHBondContact OD2-CE 2.98Å; D117-K154 IonicContact OD2-NZ 2.77Å; D117-K154 PolarHBondContact OD2-NZ 3.5Å; Y118-K154 HydrophobicContact CD2-CD 4.25Å; Y118-K154 HydrophobicContact CE2-CD 3.75Å; K152-K154 PolarHBondContact O-N 2.73Å; K154-L177 HydrophobicContact CB-CD1 3.62Å; K154-L177 HydrophobicContact CD-CD1 3.59Å; K154-L177 HydrophobicContact CD-CD2 4.02Å; K154-L177 HydrophobicContact CD-CG 4.37Å; K154-L177 HydrophobicContact CG-CD1 4.18Å
155Y78.4Confident92.9Very high182 Ų18275.2 Ų75.271%0.71438%0.383SS*.  trans-103.2-35.2-171.5-63.8-80.1000114.3Y158Y155-Y158 VanDerWaalsContact C-CE1 3.4Å; Y155-Y158 WeakPolarHBondContact O-CE1 3.5Å; Y155-Y158 PolarHBondContact O-OH 3Å
156T88.4Confident92.7Very high114 Ų11473.2 Ų73.270%0.69938%0.376SS*.SBendtrans-179.2146170.3179.70000107.8
157P92.1Very high92.3Very high74 Ų7477 Ų7748%0.48139%0.392SS..  cis-67.1157.1-4.730.7-35.6000112.3Y118Y118-P157 WeakPolarHBondContact CE1-O 3.32Å; Y118-P157 PolarHBondContact OH-O 3.15Å
158Y94.7Very high92Very high94 Ų9482.4 Ų82.437%0.36942%0.421SS..SBendtrans-94.4-5174.2-54.1-54.4000113.6Y155 K176 L177 V179Y155-Y158 VanDerWaalsContact C-CE1 3.4Å; Y155-Y158 WeakPolarHBondContact O-CE1 3.5Å; Y155-Y158 PolarHBondContact O-OH 3Å; Y158-K176 WeakPolarHBondContact O-CA 3.43Å; Y158-L177 HydrophobicContact CD1-CD1 4.5Å; Y158-L177 PolarHBondContact O-N 3.06Å; Y158-V179 HydrophobicContact CD1-CB 4.24Å; Y158-V179 HydrophobicContact CD1-CG2 3.27Å; Y158-V179 HydrophobicContact CE1-CB 4.19Å; Y158-V179 HydrophobicContact CE1-CG2 3.58Å; Y158-V179 HydrophobicContact CG-CG2 3.98Å
159V96.6Very high91.8Very high26 Ų2682.9 Ų82.916%0.15842%0.424CS..EExtended strand (participates in β ladder)trans-131.7136.6-179.8-179.20000108.8V174 S175 K176 Y188V159-V174 HydrophobicContact CG1-CG1 4.19Å; V159-S175 CarbonylContact C-O 3.44Å; V159-S175 VanDerWaalsContact CA-O 3.23Å; V159-S175 WeakPolarHBondContact CA-O 3.41Å; V159-S175 WeakPolarHBondContact CG1-O 3.41Å; V159-K176 HydrophobicContact CG2-CB 3.76Å; V159-Y188 HydrophobicContact CB-CD1 4.37Å; V159-Y188 HydrophobicContact CB-CE1 4.25Å; V159-Y188 HydrophobicContact CG1-CD1 4.23Å; V159-Y188 HydrophobicContact CG1-CG 4.2Å; V159-Y188 HydrophobicContact CG2-CD1 3.98Å; V159-Y188 HydrophobicContact CG2-CD2 3.81Å; V159-Y188 HydrophobicContact CG2-CE1 3.6Å; V159-Y188 HydrophobicContact CG2-CE2 3.38Å; V159-Y188 HydrophobicContact CG2-CG 4.08Å
160R97.2Very high91.9Very high73 Ų7380.9 Ų80.928%0.27542%0.416SS..EExtended strand (participates in β ladder)trans-124.5143.7172.9-167.1169.7-179.4170.52109.2G114 V115 Y118 S175G114-R160 VanDerWaalsContact CA-NH1 3.25Å; G114-R160 VanDerWaalsContact O-CD 3.29Å; G114-R160 WeakPolarHBondContact O-CD 3.38Å; G114-R160 PolarHBondContact O-NH1 2.61Å; V115-R160 HydrophobicContact CB-CG 4.46Å; V115-R160 HydrophobicContact CG2-CB 4.31Å; V115-R160 HydrophobicContact CG2-CG 4.4Å; Y118-R160 HydrophobicContact CD1-CB 3.67Å; Y118-R160 HydrophobicContact CD2-CB 3.98Å; Y118-R160 HydrophobicContact CE1-CB 3.93Å; Y118-R160 HydrophobicContact CE2-CB 4.26Å; Y118-R160 HydrophobicContact CG-CB 3.67Å; R160-S175 PolarHBondContact N-O 3.43Å; R160-S175 PolarHBondContact O-N 3.08Å
161N98.1Very high92.1Very high71 Ų7175.8 Ų75.838%0.3838%0.382SS..EExtended strand (participates in β ladder)trans-139.6147.8171.374.7101.5000109.9F173 V174 L192N161-F173 CarbonylContact C-O 3.47Å; N161-F173 WeakPolarHBondContact CA-O 3.47Å; N161-F173 WeakPolarHBondContact CB-O 3.48Å; N161-V174 HydrophobicContact CB-CG1 4.48Å; N161-V174 HydrophobicContact CB-CG2 4.15Å; N161-L192 HydrophobicContact CB-CD2 3.96Å
162I98.1Very high92.5Very high16 Ų1673.8 Ų73.88%0.08236%0.363CS..EExtended strand (participates in β ladder)trans-133.2156.817463.2165.2000108.9N111 V112 V115 L164 R172 F173N111-I162 HydrophobicContact CB-CD1 3.94Å; N111-I162 HydrophobicContact CB-CG2 4.12Å; V112-I162 HydrophobicContact CG2-CD1 3.83Å; V115-I162 HydrophobicContact CB-CG1 4.3Å; V115-I162 HydrophobicContact CB-CG2 4.36Å; V115-I162 HydrophobicContact CG1-CD1 3.81Å; V115-I162 HydrophobicContact CG1-CG1 3.94Å; I162-L164 HydrophobicContact CD1-CD1 4.44Å; I162-L164 HydrophobicContact CD1-CD2 3.96Å; I162-L164 HydrophobicContact CD1-CG 4.18Å; I162-R172 WeakPolarHBondContact O-CA 3.13Å; I162-F173 HydrophobicContact CD1-CB 4.38Å; I162-F173 HydrophobicContact CD1-CD2 4.05Å; I162-F173 HydrophobicContact CD1-CG 4.32Å; I162-F173 HydrophobicContact CG1-CB 3.73Å; I162-F173 HydrophobicContact CG1-CD2 3.98Å; I162-F173 HydrophobicContact CG1-CG 4.13Å; I162-F173 PolarHBondContact N-O 3.01Å; I162-F173 PolarHBondContact O-N 2.95Å
163K97.7Very high93Very high108 Ų10867.2 Ų67.247%0.4733%0.334SS..EExtended strand (participates in β ladder)trans-118124.9174-175.7-171.8176.8-168.50108.3N170 F171 R172K163-N170 WeakPolarHBondContact CE-OD1 3.39Å; K163-N170 PolarHBondContact NZ-OD1 3.4Å; K163-F171 VanDerWaalsContact CA-O 3.32Å; K163-F171 WeakPolarHBondContact CA-O 3.45Å; K163-R172 HydrophobicContact CG-CG 4.39Å
164L95.6Very high93.6Very high2 Ų262.4 Ų62.41%0.0130%0.303CS..EExtended strand (participates in β ladder)trans-110.5148.9171.8-52.2-175.1000109.4E108 V112 I162 F171 F173E108-L164 HydrophobicContact CB-CD2 3.69Å; E108-L164 HydrophobicContact CG-CD2 3.64Å; E108-L164 WeakPolarHBondContact OE2-CD2 3.47Å; V112-L164 HydrophobicContact CG2-CD1 3.79Å; I162-L164 HydrophobicContact CD1-CD1 4.44Å; I162-L164 HydrophobicContact CD1-CD2 3.96Å; I162-L164 HydrophobicContact CD1-CG 4.18Å; L164-F171 HydrophobicContact CB-CB 4.25Å; L164-F171 PolarHBondContact N-O 3.39Å; L164-F171 PolarHBondContact O-N 2.75Å; L164-F173 HydrophobicContact CD1-CD2 4.24Å; L164-F173 HydrophobicContact CD1-CE2 3.6Å; L164-F173 HydrophobicContact CD1-CZ 4.4Å; L164-F173 HydrophobicContact CG-CD2 4.4Å; L164-F173 HydrophobicContact CG-CE2 4.17Å
165K94.5Very high94.1Very high126 Ų12660 Ų6055%0.54829%0.292SS..EExtended strand (participates in β ladder)trans-123.3118.2169.5-172.4-178.1175.1-1690108.1N168 V169K165-N168 WeakPolarHBondContact CE-OD1 3.19Å; K165-N168 PolarHBondContact NZ-OD1 3.19Å; K165-V169 WeakPolarHBondContact CA-O 2.99Å
166V91.5Very high95Very high12 Ų1251.3 Ų51.37%0.07326%0.258CS..EExtended strand (participates in β ladder)trans-129.8122.8-178.5-175.30000106.8V102 T103 N168 V169 F171V102-V166 HydrophobicContact CG1-CG2 4.34Å; T103-V166 VanDerWaalsContact O-CG2 3.31Å; T103-V166 WeakPolarHBondContact O-CG2 3.33Å; V166-N168 VanDerWaalsContact C-N 3.27Å; V166-N168 PolarHBondContact O-N 3.28Å; V166-V169 PolarHBondContact N-O 3.04Å; V166-V169 WeakPolarHBondContact O-CA 3.32Å; V166-V169 WeakPolarHBondContact O-CB 3.49Å; V166-V169 PolarHBondContact O-N 3.13Å; V166-F171 HydrophobicContact CB-CD2 4.35Å; V166-F171 HydrophobicContact CB-CE2 4.03Å; V166-F171 HydrophobicContact CG2-CD2 4.24Å; V166-F171 HydrophobicContact CG2-CE2 4.37Å
167D87Confident95.4Very high106 Ų10646.4 Ų46.457%0.56723%0.228SC*.THydrogen-bonded Turntrans48.545.8179.6-56.5-29.4000114V169D167-V169 PolarHBondContact O-N 3.05Å; D167-V169 VanDerWaalsContact O-N 3.12Å
168N89.7Confident95.5Very high130 Ų13047.5 Ų47.570%0.69523%0.226SC*.THydrogen-bonded Turntrans64.54.1-175.5-69.1-42.9000117K165 V166K165-N168 WeakPolarHBondContact CE-OD1 3.19Å; K165-N168 PolarHBondContact NZ-OD1 3.19Å; V166-N168 VanDerWaalsContact C-N 3.27Å; V166-N168 PolarHBondContact O-N 3.28Å
169V92.3Very high95.5Very high36 Ų3646.7 Ų46.722%0.21823%0.231CC..EExtended strand (participates in β ladder)trans-94.3132.3171.5-175.40000109.6K165 V166 D167 F171 I274K165-V169 WeakPolarHBondContact CA-O 2.99Å; V166-V169 PolarHBondContact N-O 3.04Å; V166-V169 WeakPolarHBondContact O-CA 3.32Å; V166-V169 WeakPolarHBondContact O-CB 3.49Å; V166-V169 PolarHBondContact O-N 3.13Å; D167-V169 PolarHBondContact O-N 3.05Å; D167-V169 VanDerWaalsContact O-N 3.12Å; V169-F171 HydrophobicContact CB-CE2 3.74Å; V169-F171 HydrophobicContact CB-CZ 3.99Å; V169-F171 HydrophobicContact CG1-CD2 4.48Å; V169-F171 HydrophobicContact CG1-CE1 4.35Å; V169-F171 HydrophobicContact CG1-CE2 3.62Å; V169-F171 HydrophobicContact CG1-CZ 3.49Å; V169-F171 VanDerWaalsContact CG1-CZ 3.49Å; V169-I274 HydrophobicContact CG1-CD1 3.89Å; V169-I274 HydrophobicContact CG1-CG1 3.52Å
170N95.4Very high95.4Very high34 Ų3446.2 Ų46.218%0.18223%0.23CC..EExtended strand (participates in β ladder)trans-91130.3176.4-62.3-84.3000110.1K163 Q275K163-N170 WeakPolarHBondContact CE-OD1 3.39Å; K163-N170 PolarHBondContact NZ-OD1 3.4Å; N170-Q275 HydrophobicContact CB-CB 4.11Å; N170-Q275 PolarHBondContact O-N 3.03Å
171F96.9Very high95.3Very high1 Ų145.3 Ų45.30%0.00424%0.235CC..EExtended strand (participates in β ladder)trans-111.1148.4171.5-61.4-89.8000110.3A3 V102 K163 L164 V166 V169 L272 C273 I274A3-F171 HydrophobicContact CB-CE1 3.74Å; A3-F171 HydrophobicContact CB-CE2 3.97Å; A3-F171 HydrophobicContact CB-CZ 3.11Å; V102-F171 HydrophobicContact CG1-CD1 4.24Å; V102-F171 HydrophobicContact CG1-CD2 4.19Å; V102-F171 HydrophobicContact CG1-CE1 4.39Å; V102-F171 HydrophobicContact CG1-CE2 4.36Å; V102-F171 HydrophobicContact CG1-CG 4.18Å; V102-F171 HydrophobicContact CG2-CD1 3.77Å; V102-F171 HydrophobicContact CG2-CE1 3.68Å; V102-F171 HydrophobicContact CG2-CG 4.49Å; V102-F171 HydrophobicContact CG2-CZ 4.39Å; K163-F171 VanDerWaalsContact CA-O 3.32Å; K163-F171 WeakPolarHBondContact CA-O 3.45Å; L164-F171 HydrophobicContact CB-CB 4.25Å; L164-F171 PolarHBondContact N-O 3.39Å; L164-F171 PolarHBondContact O-N 2.75Å; V166-F171 HydrophobicContact CB-CD2 4.35Å; V166-F171 HydrophobicContact CB-CE2 4.03Å; V166-F171 HydrophobicContact CG2-CD2 4.24Å; V166-F171 HydrophobicContact CG2-CE2 4.37Å; V169-F171 HydrophobicContact CB-CE2 3.74Å; V169-F171 HydrophobicContact CB-CZ 3.99Å; V169-F171 HydrophobicContact CG1-CD2 4.48Å; V169-F171 HydrophobicContact CG1-CE1 4.35Å; V169-F171 HydrophobicContact CG1-CE2 3.62Å; V169-F171 HydrophobicContact CG1-CZ 3.49Å; V169-F171 VanDerWaalsContact CG1-CZ 3.49Å; F171-L272 HydrophobicContact CB-CD1 4.31Å; F171-L272 HydrophobicContact CD1-CD1 4.21Å; F171-C273 CarbonylContact C-O 3.59Å; F171-C273 WeakPolarHBondContact CA-O 3.32Å; F171-I274 HydrophobicContact CD1-CB 4.13Å; F171-I274 HydrophobicContact CD1-CG1 4.27Å; F171-I274 HydrophobicContact CE1-CB 3.79Å; F171-I274 HydrophobicContact CE1-CD1 3.76Å; F171-I274 HydrophobicContact CE1-CG1 3.56Å; F171-I274 HydrophobicContact CZ-CD1 3.93Å; F171-I274 HydrophobicContact CZ-CG1 3.89Å
172R97.5Very high95.2Very high52 Ų5243.5 Ų43.520%0.19623%0.226CC..EExtended strand (participates in β ladder)trans-131.5123.2168.5-71.7-176.7179.3-80.23.9109.8I162 K163 C273I162-R172 WeakPolarHBondContact O-CA 3.13Å; K163-R172 HydrophobicContact CG-CG 4.39Å; R172-C273 HydrophobicContact CB-CB 4.27Å; R172-C273 PolarHBondContact N-O 2.73Å; R172-C273 PolarHBondContact O-N 3.25Å
173F98.4Very high95.1Very high0 Ų043.2 Ų43.20%023%0.225CC..EExtended strand (participates in β ladder)trans-93.5135.5166.2-67-109.1000107.5Y73 V115 N161 I162 L164 V271 L272Y73-F173 AromaticContact CD1-CE1 3.77Å; Y73-F173 HydrophobicContact CD1-CE1 3.77Å; Y73-F173 AromaticContact CD1-CZ 3.9Å; Y73-F173 HydrophobicContact CD1-CZ 3.9Å; Y73-F173 AromaticContact CE1-CE1 3.58Å; Y73-F173 HydrophobicContact CE1-CE1 3.58Å; Y73-F173 HydrophobicContact CE1-CZ 4.15Å; Y73-F173 HydrophobicContact CE2-CE1 4.47Å; Y73-F173 HydrophobicContact CG-CE1 4.3Å; Y73-F173 HydrophobicContact CG-CZ 4.41Å; Y73-F173 AromaticContact CZ-CE1 3.94Å; V115-F173 HydrophobicContact CB-CB 4.43Å; V115-F173 HydrophobicContact CG1-CB 3.73Å; V115-F173 HydrophobicContact CG1-CD1 4.15Å; V115-F173 HydrophobicContact CG1-CG 4.09Å; V115-F173 HydrophobicContact CG2-CB 3.88Å; N161-F173 CarbonylContact C-O 3.47Å; N161-F173 WeakPolarHBondContact CA-O 3.47Å; N161-F173 WeakPolarHBondContact CB-O 3.48Å; I162-F173 HydrophobicContact CD1-CB 4.38Å; I162-F173 HydrophobicContact CD1-CD2 4.05Å; I162-F173 HydrophobicContact CD1-CG 4.32Å; I162-F173 HydrophobicContact CG1-CB 3.73Å; I162-F173 HydrophobicContact CG1-CD2 3.98Å; I162-F173 HydrophobicContact CG1-CG 4.13Å; I162-F173 PolarHBondContact N-O 3.01Å; I162-F173 PolarHBondContact O-N 2.95Å; L164-F173 HydrophobicContact CD1-CD2 4.24Å; L164-F173 HydrophobicContact CD1-CE2 3.6Å; L164-F173 HydrophobicContact CD1-CZ 4.4Å; L164-F173 HydrophobicContact CG-CD2 4.4Å; L164-F173 HydrophobicContact CG-CE2 4.17Å; F173-V271 CarbonylContact C-O 3.38Å; F173-V271 WeakPolarHBondContact CA-O 3.48Å; F173-L272 HydrophobicContact CD1-CD1 4.13Å; F173-L272 HydrophobicContact CD2-CD1 3.81Å; F173-L272 HydrophobicContact CE1-CD1 3.89Å; F173-L272 HydrophobicContact CE1-CD2 4.31Å; F173-L272 HydrophobicContact CE2-CD1 3.51Å; F173-L272 HydrophobicContact CG-CD1 4.1Å; F173-L272 HydrophobicContact CZ-CD1 3.56Å; F173-L272 HydrophobicContact CZ-CD2 4.21Å; F173-L272 HydrophobicContact CZ-CG 4.46Å
174V98.4Very high95.1Very high2 Ų238.1 Ų38.11%0.01220%0.203CC..EExtended strand (participates in β ladder)trans-132.5131.6173-171.30000107.1V159 N161 I184 L189 L192 G270 V271V159-V174 HydrophobicContact CG1-CG1 4.19Å; N161-V174 HydrophobicContact CB-CG1 4.48Å; N161-V174 HydrophobicContact CB-CG2 4.15Å; V174-I184 HydrophobicContact CG1-CD1 4.37Å; V174-I184 HydrophobicContact CG1-CG1 4.45Å; V174-L189 HydrophobicContact CG2-CD1 3.9Å; V174-L192 HydrophobicContact CG2-CD2 3.39Å; V174-G270 CarbonylContact O-C 3.59Å; V174-G270 WeakPolarHBondContact O-CA 2.9Å; V174-V271 HydrophobicContact CB-CB 4.41Å; V174-V271 PolarHBondContact N-O 3.17Å; V174-V271 PolarHBondContact O-N 3.18Å
175S98.3Very high95.2Very high0 Ų038 Ų380%020%0.202CC..EExtended strand (participates in β ladder)trans-144.7138.9-176.2-60.20000110.6V115 Q119 V159 R160 A269V115-S175 WeakPolarHBondContact O-CB 3.31Å; V115-S175 PolarHBondContact O-OG 3.48Å; Q119-S175 VanDerWaalsContact CG-CB 3.4Å; Q119-S175 WeakPolarHBondContact CG-OG 3.42Å; Q119-S175 PolarHBondContact NE2-OG 2.87Å; V159-S175 CarbonylContact C-O 3.44Å; V159-S175 VanDerWaalsContact CA-O 3.23Å; V159-S175 WeakPolarHBondContact CA-O 3.41Å; V159-S175 WeakPolarHBondContact CG1-O 3.41Å; R160-S175 PolarHBondContact N-O 3.43Å; R160-S175 PolarHBondContact O-N 3.08Å; S175-A269 CarbonylContact C-O 3.58Å; S175-A269 WeakPolarHBondContact CA-O 3.48Å
176K97.5Very high95.3Very high1 Ų132.9 Ų32.90%0.00418%0.182CC..EExtended strand (participates in β ladder)trans-125.6142.7178.977.6175.917775.10110.5Y118 Y158 V159 A180 T182 I184 S264 K265 V267 G268 A269Y118-K176 CarbonylContact O-C 3.25Å; Y158-K176 WeakPolarHBondContact O-CA 3.43Å; V159-K176 HydrophobicContact CG2-CB 3.76Å; K176-A180 HydrophobicContact CB-CB 4.23Å; K176-A180 HydrophobicContact CD-CB 4.44Å; K176-T182 WeakPolarHBondContact CD-O 3.14Å; K176-T182 WeakPolarHBondContact CE-O 2.98Å; K176-T182 PolarHBondContact NZ-O 2.99Å; K176-I184 HydrophobicContact CB-CD1 4.42Å; K176-I184 HydrophobicContact CD-CB 3.97Å; K176-I184 HydrophobicContact CD-CG1 4.44Å; K176-I184 HydrophobicContact CG-CD1 4.22Å; K176-S264 PolarHBondContact NZ-O 3.35Å; K176-K265 PolarHBondContact NZ-O 2.76Å; K176-V267 PolarHBondContact NZ-O 3.03Å; K176-G268 CarbonylContact O-C 2.84Å; K176-G268 VanDerWaalsContact O-CA 3.27Å; K176-G268 WeakPolarHBondContact O-CA 3.42Å; K176-A269 HydrophobicContact CD-CB 4.38Å; K176-A269 HydrophobicContact CG-CB 3.98Å; K176-A269 PolarHBondContact N-O 2.76Å; K176-A269 PolarHBondContact O-N 2.74Å
177L96.2Very high95.4Very high11 Ų1134.4 Ų34.46%0.05819%0.193CC..  trans-77.5160170.1-61.7165.4000111Y118 K154 Y158 V179 A180Y118-L177 HydrophobicContact CD1-CD1 4.11Å; Y118-L177 HydrophobicContact CD1-CG 3.93Å; Y118-L177 HydrophobicContact CE1-CD1 4.11Å; Y118-L177 HydrophobicContact CE1-CG 4.43Å; Y118-L177 HydrophobicContact CG-CD2 4.44Å; Y118-L177 HydrophobicContact CG-CG 4.26Å; Y118-L177 PolarHBondContact O-N 3.08Å; K154-L177 HydrophobicContact CB-CD1 3.62Å; K154-L177 HydrophobicContact CD-CD1 3.59Å; K154-L177 HydrophobicContact CD-CD2 4.02Å; K154-L177 HydrophobicContact CD-CG 4.37Å; K154-L177 HydrophobicContact CG-CD1 4.18Å; Y158-L177 HydrophobicContact CD1-CD1 4.5Å; Y158-L177 PolarHBondContact O-N 3.06Å; L177-V179 HydrophobicContact CB-CG2 3.7Å; L177-V179 HydrophobicContact CD1-CG2 4.12Å; L177-V179 PolarHBondContact O-N 2.86Å; L177-A180 VanDerWaalsContact O-CB 3.29Å; L177-A180 WeakPolarHBondContact O-CB 3.33Å; L177-A180 PolarHBondContact O-N 2.85Å; L177-A180 VanDerWaalsContact O-N 3.09Å
178Q94.4Very high95.8Very high97 Ų9732.9 Ų32.945%0.45318%0.18SC..G310 helixtrans-53.5-38.4172.757.9176.3-6.500113.2A180 S181 M266Q178-A180 PolarHBondContact O-N 3.36Å; Q178-A180 VanDerWaalsContact O-N 3.14Å; Q178-S181 PolarHBondContact O-N 2.84Å; Q178-M266 WeakPolarHBondContact CB-O 3.45Å
179V93.6Very high96.2Very high77 Ų7726.7 Ų26.747%0.46715%0.147SC..G310 helixtrans-65.1-16.4-179.2-68.60000113.7Y158 L177 S181Y158-V179 HydrophobicContact CD1-CB 4.24Å; Y158-V179 HydrophobicContact CD1-CG2 3.27Å; Y158-V179 HydrophobicContact CE1-CB 4.19Å; Y158-V179 HydrophobicContact CE1-CG2 3.58Å; Y158-V179 HydrophobicContact CG-CG2 3.98Å; L177-V179 HydrophobicContact CB-CG2 3.7Å; L177-V179 HydrophobicContact CD1-CG2 4.12Å; L177-V179 PolarHBondContact O-N 2.86Å; V179-S181 PolarHBondContact O-N 2.87Å
180A95.1Very high96.4Very high16 Ų1625 Ų2513%0.13214%0.137CC..G310 helixtrans-66.4-25.4171.200000112.2K176 L177 Q178 T182K176-A180 HydrophobicContact CB-CB 4.23Å; K176-A180 HydrophobicContact CD-CB 4.44Å; L177-A180 VanDerWaalsContact O-CB 3.29Å; L177-A180 WeakPolarHBondContact O-CB 3.33Å; L177-A180 PolarHBondContact O-N 2.85Å; L177-A180 VanDerWaalsContact O-N 3.09Å; Q178-A180 PolarHBondContact O-N 3.36Å; Q178-A180 VanDerWaalsContact O-N 3.14Å; A180-T182 HydrophobicContact CB-CG2 4.41Å; A180-T182 PolarHBondContact O-N 2.8Å
181S95.4Very high96.5Very high54 Ų5427.2 Ų27.238%0.37815%0.152SC..  trans48.932.7173.2-170.70000115.2Q178 V179 K265 M266Q178-S181 PolarHBondContact O-N 2.84Å; V179-S181 PolarHBondContact O-N 2.87Å; S181-K265 CarbonylContact C-O 3.58Å; S181-K265 VanDerWaalsContact CA-O 3.31Å; S181-K265 WeakPolarHBondContact CA-O 3.39Å; S181-K265 WeakPolarHBondContact O-CE 3.23Å; S181-M266 PolarHBondContact OG-SD 2.8Å; S181-M266 VanDerWaalsContact OG-SD 3.34Å
182T95.8Very high96.4Very high33 Ų3329.8 Ų29.820%0.20217%0.165CC..SBendtrans-141166.6-173.2-162.90000113.2K176 A180 I184 S187 Y188 K265K176-T182 WeakPolarHBondContact CD-O 3.14Å; K176-T182 WeakPolarHBondContact CE-O 2.98Å; K176-T182 PolarHBondContact NZ-O 2.99Å; A180-T182 HydrophobicContact CB-CG2 4.41Å; A180-T182 PolarHBondContact O-N 2.8Å; T182-I184 PolarHBondContact O-N 3.4Å; T182-S187 PolarHBondContact OG1-OG 3.29Å; T182-Y188 HydrophobicContact CG2-CD2 4.15Å; T182-Y188 HydrophobicContact CG2-CE2 3.26Å; T182-K265 PolarHBondContact N-O 2.68Å
183D96.1Very high96.4Very high9 Ų927.8 Ų27.85%0.04816%0.158CC..  trans-72.5120177.4179.423000110.6Y185 S186 S187 L209 R260D183-Y185 PolarHBondContact O-N 3.3Å; D183-Y185 VanDerWaalsContact OD1-CD2 3.27Å; D183-Y185 WeakPolarHBondContact OD1-CD2 3.42Å; D183-Y185 PolarHBondContact OD1-N 3.39Å; D183-S186 PolarHBondContact OD2-N 2.84Å; D183-S186 PolarHBondContact OD2-OG 3.43Å; D183-S187 WeakPolarHBondContact O-CB 3.33Å; D183-S187 PolarHBondContact O-N 2.88Å; D183-S187 VanDerWaalsContact O-N 3.14Å; D183-S187 PolarHBondContact O-OG 2.93Å; D183-L209 HydrophobicContact CB-CD1 3.79Å; D183-R260 IonicContact OD1-NE 3.26Å; D183-R260 IonicContact OD2-CZ 2.84Å; D183-R260 VanDerWaalsContact OD2-CZ 3.26Å; D183-R260 IonicContact OD2-NE 2.73Å; D183-R260 PolarHBondContact OD2-NE 2.81Å; D183-R260 IonicContact OD2-NH2 3.48Å; D183-R260 PolarHBondContact OD2-NH2 2.87Å
184I97.5Very high96.4Very high1 Ų134.1 Ų34.11%0.00519%0.186CC..Hα-helixtrans-62.8-29.5-178.9-165.2162.3000111.9V174 K176 T182 Y188 L189 A258 A269 V271V174-I184 HydrophobicContact CG1-CD1 4.37Å; V174-I184 HydrophobicContact CG1-CG1 4.45Å; K176-I184 HydrophobicContact CB-CD1 4.42Å; K176-I184 HydrophobicContact CD-CB 3.97Å; K176-I184 HydrophobicContact CD-CG1 4.44Å; K176-I184 HydrophobicContact CG-CD1 4.22Å; T182-I184 PolarHBondContact O-N 3.4Å; I184-Y188 PolarHBondContact O-N 2.81Å; I184-L189 WeakPolarHBondContact O-CB 3.38Å; I184-L189 PolarHBondContact O-N 2.87Å; I184-A258 HydrophobicContact CG2-CB 4.42Å; I184-A269 HydrophobicContact CD1-CB 4.15Å; I184-V271 HydrophobicContact CD1-CG2 3.91Å; I184-V271 HydrophobicContact CG1-CG2 4.24Å; I184-V271 HydrophobicContact CG2-CG2 4.05Å
185Y97.5Very high96.3Very high0 Ų038.2 Ų38.20%020%0.201CC..Iπ-helixtrans-75.8-57.4-175.2-61.2-86.2000112.4D183 L189 N190 V199 A245 S256 A258 R260D183-Y185 PolarHBondContact O-N 3.3Å; D183-Y185 VanDerWaalsContact OD1-CD2 3.27Å; D183-Y185 WeakPolarHBondContact OD1-CD2 3.42Å; D183-Y185 PolarHBondContact OD1-N 3.39Å; Y185-L189 HydrophobicContact CD1-CD2 3.87Å; Y185-L189 HydrophobicContact CE1-CD2 4.36Å; Y185-L189 PolarHBondContact O-N 2.79Å; Y185-N190 PolarHBondContact O-N 3.26Å; Y185-N190 VanDerWaalsContact O-N 3.08Å; Y185-N190 PolarHBondContact O-OD1 3.36Å; Y185-V199 HydrophobicContact CD1-CG1 3.96Å; Y185-V199 HydrophobicContact CD1-CG2 3.88Å; Y185-V199 HydrophobicContact CD2-CG1 4.4Å; Y185-V199 HydrophobicContact CE1-CG1 3.69Å; Y185-V199 HydrophobicContact CE1-CG2 4.35Å; Y185-V199 HydrophobicContact CE2-CG1 4.16Å; Y185-V199 HydrophobicContact CG-CG1 4.28Å; Y185-V199 HydrophobicContact CG-CG2 4.25Å; Y185-A245 HydrophobicContact CD1-CB 3.9Å; Y185-A245 HydrophobicContact CE1-CB 3.73Å; Y185-S256 WeakPolarHBondContact OH-CB 3.44Å; Y185-S256 PolarHBondContact OH-OG 3.44Å; Y185-A258 WeakPolarHBondContact CE2-O 3.43Å; Y185-A258 PolarHBondContact OH-O 3.31Å; Y185-R260 HydrophobicContact CD2-CG 3.43Å; Y185-R260 VanDerWaalsContact CD2-CG 3.43Å; Y185-R260 HydrophobicContact CE2-CG 3.77Å; Y185-R260 HydrophobicContact CG-CG 4.12Å
186S96Very high96.3Very high19 Ų1940.6 Ų40.613%0.13321%0.214CC..Iπ-helixtrans-83.3-19.6-174.863.60000114.7D183 N190D183-S186 PolarHBondContact OD2-N 2.84Å; D183-S186 PolarHBondContact OD2-OG 3.43Å; S186-N190 VanDerWaalsContact C-OD1 3.3Å; S186-N190 PolarHBondContact O-ND2 3.36Å; S186-N190 PolarHBondContact O-OD1 2.91Å; S186-N190 VanDerWaalsContact O-OD1 3.07Å
187S95.4Very high96.3Very high44 Ų4440.6 Ų40.631%0.30821%0.213SC..Iπ-helixtrans-92.8-28.4179-59.20000113.9T182 D183T182-S187 PolarHBondContact OG1-OG 3.29Å; D183-S187 WeakPolarHBondContact O-CB 3.33Å; D183-S187 PolarHBondContact O-N 2.88Å; D183-S187 VanDerWaalsContact O-N 3.14Å; D183-S187 PolarHBondContact O-OG 2.93Å
188Y95.6Very high96.4Very high74 Ų7440.1 Ų40.129%0.2921%0.211SC..Iπ-helixtrans-130.7-51.5-172.8-58.9-69.3000113.3V159 T182 I184 V191 L192V159-Y188 HydrophobicContact CB-CD1 4.37Å; V159-Y188 HydrophobicContact CB-CE1 4.25Å; V159-Y188 HydrophobicContact CG1-CD1 4.23Å; V159-Y188 HydrophobicContact CG1-CG 4.2Å; V159-Y188 HydrophobicContact CG2-CD1 3.98Å; V159-Y188 HydrophobicContact CG2-CD2 3.81Å; V159-Y188 HydrophobicContact CG2-CE1 3.6Å; V159-Y188 HydrophobicContact CG2-CE2 3.38Å; V159-Y188 HydrophobicContact CG2-CG 4.08Å; T182-Y188 HydrophobicContact CG2-CD2 4.15Å; T182-Y188 HydrophobicContact CG2-CE2 3.26Å; I184-Y188 PolarHBondContact O-N 2.81Å; Y188-V191 PolarHBondContact O-N 2.88Å; Y188-L192 WeakPolarHBondContact O-CB 3.31Å; Y188-L192 PolarHBondContact O-N 2.87Å
189L97.7Very high96.6Very high0 Ų035.5 Ų35.50%019%0.189CC..Iπ-helixtrans-66.5-48.3-168-171.463.8000112.9V174 I184 Y185 V191 L192 L193 L197 A245 C254 V271V174-L189 HydrophobicContact CG2-CD1 3.9Å; I184-L189 WeakPolarHBondContact O-CB 3.38Å; I184-L189 PolarHBondContact O-N 2.87Å; Y185-L189 HydrophobicContact CD1-CD2 3.87Å; Y185-L189 HydrophobicContact CE1-CD2 4.36Å; Y185-L189 PolarHBondContact O-N 2.79Å; L189-V191 VanDerWaalsContact C-N 3.33Å; L189-V191 PolarHBondContact O-N 2.8Å; L189-L192 PolarHBondContact O-N 2.65Å; L189-L193 HydrophobicContact CD1-CD1 3.89Å; L189-L193 HydrophobicContact CD1-CG 4.11Å; L189-L193 HydrophobicContact CG-CD1 4.02Å; L189-L193 HydrophobicContact CG-CG 4.45Å; L189-L193 WeakPolarHBondContact O-CB 3.21Å; L189-L193 VanDerWaalsContact O-CG 3.31Å; L189-L193 WeakPolarHBondContact O-CG 3.46Å; L189-L193 PolarHBondContact O-N 3.38Å; L189-L197 HydrophobicContact CB-CD1 4.1Å; L189-L197 HydrophobicContact CD2-CD1 3.76Å; L189-L197 HydrophobicContact CG-CD1 3.81Å; L189-A245 HydrophobicContact CD2-CB 4.34Å; L189-C254 HydrophobicContact CD2-CB 4.44Å; L189-V271 HydrophobicContact CD1-CG1 4.1Å; L189-V271 HydrophobicContact CD2-CG1 3.86Å; L189-V271 HydrophobicContact CD2-CG2 4.35Å
190N96.8Very high96.7Very high0 Ų031.8 Ų31.80%017%0.167CC..Hα-helixtrans-59.4-41.3177.363.6-26.7000112.3Y185 S186 K194 R195 L197 Y217 V219Y185-N190 PolarHBondContact O-N 3.26Å; Y185-N190 VanDerWaalsContact O-N 3.08Å; Y185-N190 PolarHBondContact O-OD1 3.36Å; S186-N190 VanDerWaalsContact C-OD1 3.3Å; S186-N190 PolarHBondContact O-ND2 3.36Å; S186-N190 PolarHBondContact O-OD1 2.91Å; S186-N190 VanDerWaalsContact O-OD1 3.07Å; N190-K194 VanDerWaalsContact O-CA 3.27Å; N190-K194 WeakPolarHBondContact O-CA 3.37Å; N190-K194 PolarHBondContact O-N 3.17Å; N190-R195 PolarHBondContact O-N 2.79Å; N190-R195 VanDerWaalsContact O-N 3.14Å; N190-L197 HydrophobicContact CB-CD1 4Å; N190-L197 HydrophobicContact CB-CG 4.25Å; N190-Y217 PolarHBondContact ND2-O 2.87Å; N190-V219 HydrophobicContact CB-CG2 3.77Å
191V95.7Very high96.8Very high81 Ų8131.2 Ų31.249%0.49116%0.162SC..Hα-helixtrans-69.9-44.9178.5-179.60000110.9Y188 L189 K194Y188-V191 PolarHBondContact O-N 2.88Å; L189-V191 VanDerWaalsContact C-N 3.33Å; L189-V191 PolarHBondContact O-N 2.8Å; V191-K194 WeakPolarHBondContact O-CG 3.32Å; V191-K194 PolarHBondContact O-N 3.19Å
192L96.5Very high96.6Very high54 Ų5431.2 Ų31.228%0.28316%0.155SC..Hα-helixtrans-62.4-46178.7179.367.6000111.5N161 V174 Y188 L189 K194N161-L192 HydrophobicContact CB-CD2 3.96Å; V174-L192 HydrophobicContact CG2-CD2 3.39Å; Y188-L192 WeakPolarHBondContact O-CB 3.31Å; Y188-L192 PolarHBondContact O-N 2.87Å; L189-L192 PolarHBondContact O-N 2.65Å; L192-K194 VanDerWaalsContact C-N 3.3Å
193L97.3Very high96.1Very high10 Ų1032.6 Ų32.65%0.05217%0.165CC..Hα-helixtrans-77.9-19.8179.6-62-175.6000112.6L189 R195 L197 Y252L189-L193 HydrophobicContact CD1-CD1 3.89Å; L189-L193 HydrophobicContact CD1-CG 4.11Å; L189-L193 HydrophobicContact CG-CD1 4.02Å; L189-L193 HydrophobicContact CG-CG 4.45Å; L189-L193 WeakPolarHBondContact O-CB 3.21Å; L189-L193 VanDerWaalsContact O-CG 3.31Å; L189-L193 WeakPolarHBondContact O-CG 3.46Å; L189-L193 PolarHBondContact O-N 3.38Å; L193-R195 HydrophobicContact CB-CB 4.42Å; L193-R195 HydrophobicContact CB-CG 4.3Å; L193-R195 WeakPolarHBondContact O-CG 3.18Å; L193-L197 HydrophobicContact CD1-CD2 4.33Å; L193-Y252 HydrophobicContact CD1-CD1 4.29Å; L193-Y252 HydrophobicContact CD1-CG 4.08Å; L193-Y252 HydrophobicContact CD2-CD1 3.91Å; L193-Y252 HydrophobicContact CD2-CE1 3.72Å; L193-Y252 HydrophobicContact CD2-CE2 4.38Å; L193-Y252 HydrophobicContact CD2-CG 4.29Å
194K97Very high95Very high134 Ų13436.6 Ų36.658%0.58318%0.181SC*.THydrogen-bonded Turntrans56.647.5-172-61.6-176.4-178.8-176.50111.8N190 V191 L192 Y217N190-K194 VanDerWaalsContact O-CA 3.27Å; N190-K194 WeakPolarHBondContact O-CA 3.37Å; N190-K194 PolarHBondContact O-N 3.17Å; V191-K194 WeakPolarHBondContact O-CG 3.32Å; V191-K194 PolarHBondContact O-N 3.19Å; L192-K194 VanDerWaalsContact C-N 3.3Å; K194-Y217 VanDerWaalsContact CA-CZ 3.44Å; K194-Y217 HydrophobicContact CB-CE1 3.96Å; K194-Y217 HydrophobicContact CB-CE2 3.9Å; K194-Y217 VanDerWaalsContact CB-CZ 3.49Å; K194-Y217 WeakPolarHBondContact CB-OH 3.36Å; K194-Y217 HydrophobicContact CG-CE2 4.02Å; K194-Y217 WeakPolarHBondContact O-CE1 3.21Å
195R97.4Very high93.8Very high87 Ų8743.1 Ų43.133%0.32823%0.227SC..SBendtrans-144.4145.6-175.7-59.4-61.2166.1178.5-4.8112.4N190 L193 L197 T249 Y252N190-R195 PolarHBondContact O-N 2.79Å; N190-R195 VanDerWaalsContact O-N 3.14Å; L193-R195 HydrophobicContact CB-CB 4.42Å; L193-R195 HydrophobicContact CB-CG 4.3Å; L193-R195 WeakPolarHBondContact O-CG 3.18Å; R195-L197 HydrophobicContact CB-CD2 4.39Å; R195-T249 VanDerWaalsContact CD-O 3.31Å; R195-T249 WeakPolarHBondContact CD-O 2.92Å; R195-T249 PolarHBondContact NH1-OG1 2.84Å; R195-T249 VanDerWaalsContact NH1-OG1 3.1Å; R195-Y252 HydrophobicContact CG-CD2 4.38Å
196D97.4Very high93.1Very high51 Ų5144.2 Ų44.227%0.27324%0.237SC..  trans-66.6135.7163.6-60.4-21.7000110.2Y217 K218 S247 K248D196-Y217 VanDerWaalsContact OD1-CA 3.32Å; D196-Y217 WeakPolarHBondContact OD1-CA 3.4Å; D196-K218 CarbonylContact C-O 3.39Å; D196-K218 WeakPolarHBondContact CA-O 3.31Å; D196-K218 HydrophobicContact CB-CB 4.46Å; D196-K218 PolarHBondContact OD1-N 3.07Å; D196-S247 CarbonylContact O-C 3.54Å; D196-S247 WeakPolarHBondContact O-CA 3.48Å; D196-K248 HydrophobicContact CB-CB 4.23Å; D196-K248 HydrophobicContact CB-CD 3.87Å; D196-K248 HydrophobicContact CB-CG 4.1Å; D196-K248 PolarHBondContact O-N 3.47Å
197L98Very high92.9Very high0 Ų050.5 Ų50.50%026%0.262CS..EExtended strand (participates in β ladder)trans-117.6142.3-175.5-56.2-178.8000111.6L189 N190 L193 R195 V199 K218 V219 E220 V246L189-L197 HydrophobicContact CB-CD1 4.1Å; L189-L197 HydrophobicContact CD2-CD1 3.76Å; L189-L197 HydrophobicContact CG-CD1 3.81Å; N190-L197 HydrophobicContact CB-CD1 4Å; N190-L197 HydrophobicContact CB-CG 4.25Å; L193-L197 HydrophobicContact CD1-CD2 4.33Å; R195-L197 HydrophobicContact CB-CD2 4.39Å; L197-V199 HydrophobicContact CB-CG2 4.31Å; L197-K218 PolarHBondContact N-O 3.39Å; L197-V219 HydrophobicContact CB-CG2 4.36Å; L197-V219 HydrophobicContact CD1-CG2 4.5Å; L197-V219 WeakPolarHBondContact O-CA 3.33Å; L197-E220 PolarHBondContact O-N 2.91Å; L197-V246 WeakPolarHBondContact CA-O 3.45Å
198L98.1Very high92.8Very high1 Ų150 Ų501%0.00526%0.255CS..EExtended strand (participates in β ladder)trans-104.2129.3164.7-51.6-179.6000107.6E220 V222 A245 V246 K248 R284 A287 L292L198-E220 CarbonylContact C-O 3.54Å; L198-E220 WeakPolarHBondContact CA-O 3.09Å; L198-E220 HydrophobicContact CD2-CB 4.13Å; L198-V222 HydrophobicContact CB-CG2 4.35Å; L198-A245 CarbonylContact O-C 3.6Å; L198-A245 VanDerWaalsContact O-CA 3.23Å; L198-A245 WeakPolarHBondContact O-CA 3.41Å; L198-V246 HydrophobicContact CB-CG1 3.89Å; L198-V246 HydrophobicContact CD1-CG1 4.28Å; L198-V246 HydrophobicContact CG-CG1 4.41Å; L198-V246 PolarHBondContact N-O 2.5Å; L198-V246 PolarHBondContact O-N 3.18Å; L198-K248 HydrophobicContact CD2-CD 4.36Å; L198-K248 HydrophobicContact CD2-CG 4.09Å; L198-K248 HydrophobicContact CG-CG 4.13Å; L198-R284 HydrophobicContact CD1-CG 4.45Å; L198-A287 HydrophobicContact CB-CB 4.16Å; L198-A287 HydrophobicContact CD1-CB 3.74Å; L198-L292 HydrophobicContact CD1-CD1 4.48Å; L198-L292 HydrophobicContact CD1-CD2 4.3Å; L198-L292 HydrophobicContact CD2-CD1 3.46Å; L198-L292 VanDerWaalsContact CD2-CD1 3.46Å; L198-L292 HydrophobicContact CD2-CD2 3.81Å; L198-L292 HydrophobicContact CD2-CG 4.28Å; L198-L292 HydrophobicContact CG-CD2 4.43Å
199V97.9Very high92.8Very high0 Ų047.5 Ų47.50%025%0.247CC..EExtended strand (participates in β ladder)trans-124.2125.2-172.6-170.40000111.3Y185 L197 V219 E220 V222 W244 A245 R260Y185-V199 HydrophobicContact CD1-CG1 3.96Å; Y185-V199 HydrophobicContact CD1-CG2 3.88Å; Y185-V199 HydrophobicContact CD2-CG1 4.4Å; Y185-V199 HydrophobicContact CE1-CG1 3.69Å; Y185-V199 HydrophobicContact CE1-CG2 4.35Å; Y185-V199 HydrophobicContact CE2-CG1 4.16Å; Y185-V199 HydrophobicContact CG-CG1 4.28Å; Y185-V199 HydrophobicContact CG-CG2 4.25Å; L197-V199 HydrophobicContact CB-CG2 4.31Å; V199-V219 HydrophobicContact CG2-CG1 3.52Å; V199-E220 PolarHBondContact N-O 2.91Å; V199-V222 PolarHBondContact O-N 2.7Å; V199-W244 WeakPolarHBondContact CA-O 3.21Å; V199-A245 HydrophobicContact CG2-CB 3.95Å; V199-R260 HydrophobicContact CG1-CG 3.92Å
200W97.4Very high92.7Very high0 Ų051.1 Ų51.10%027%0.266CS..EExtended strand (participates in β ladder)trans-93.3118.5169.6-177.3-120.9000108.9V222 N226 I228 R237 D240 W244W200-V222 HydrophobicContact CE3-CB 3.8Å; W200-V222 HydrophobicContact CE3-CG1 3.55Å; W200-V222 HydrophobicContact CZ3-CB 4.43Å; W200-V222 HydrophobicContact CZ3-CG1 3.8Å; W200-N226 WeakPolarHBondContact CH2-O 3.45Å; W200-I228 HydrophobicContact CD2-CG2 4.24Å; W200-I228 HydrophobicContact CE3-CG2 4.19Å; W200-I228 HydrophobicContact CH2-CG2 3.71Å; W200-I228 HydrophobicContact CZ2-CB 4.48Å; W200-I228 HydrophobicContact CZ2-CD1 4.03Å; W200-I228 HydrophobicContact CZ2-CG1 4.01Å; W200-I228 HydrophobicContact CZ2-CG2 3.75Å; W200-I228 HydrophobicContact CZ3-CG2 3.93Å; W200-R237 HydrophobicContact CH2-CB 3.88Å; W200-R237 HydrophobicContact CH2-CG 4.3Å; W200-R237 HydrophobicContact CZ2-CB 3.92Å; W200-R237 HydrophobicContact CZ2-CG 4.17Å; W200-D240 PolarHBondContact NE1-OD2 2.84Å; W200-W244 HydrophobicContact CB-CD2 3.63Å; W200-W244 HydrophobicContact CB-CE3 3.97Å; W200-W244 HydrophobicContact CB-CG 4.21Å; W200-W244 HydrophobicContact CB-CH2 3.83Å; W200-W244 HydrophobicContact CB-CZ2 3.48Å; W200-W244 VanDerWaalsContact CB-CZ2 3.48Å; W200-W244 HydrophobicContact CB-CZ3 4.06Å; W200-W244 AromaticContact CD1-CD1 3.86Å; W200-W244 AromaticContact CD1-CE2 3.68Å; W200-W244 AromaticContact CD1-NE1 3.25Å; W200-W244 VanDerWaalsContact CD1-NE1 3.25Å; W200-W244 HydrophobicContact CD2-CZ2 4.5Å; W200-W244 HydrophobicContact CG-CD2 4.4Å; W200-W244 AromaticContact CG-CE2 3.7Å; W200-W244 HydrophobicContact CG-CH2 4.49Å; W200-W244 AromaticContact CG-CZ2 3.77Å; W200-W244 HydrophobicContact CG-CZ2 3.77Å; W200-W244 AromaticContact CG-NE1 3.77Å; W200-W244 PolarHBondContact N-O 3.39Å; W200-W244 PolarHBondContact O-N 2.86Å
201S95.9Very high92.6Very high3 Ų351.3 Ų51.32%0.02127%0.268CS..  trans-137.5147-176.1-73.90000110.4R237 D259 R260S201-R237 VanDerWaalsContact C-NE 3.28Å; S201-R237 WeakPolarHBondContact O-CD 3.21Å; S201-R237 PolarHBondContact O-NE 2.83Å; S201-D259 VanDerWaalsContact CA-OD1 3.29Å; S201-D259 WeakPolarHBondContact CA-OD1 3.48Å; S201-R260 PolarHBondContact OG-N 3.04Å
202K92.4Very high92.5Very high55 Ų5548.5 Ų48.524%0.23925%0.251CS..  trans-82.7122.5171.1-162.8161-177.5163.20109.4K204 R237 D259K202-K204 VanDerWaalsContact C-N 3.34Å; K202-K204 HydrophobicContact CB-CG 4.44Å; K202-K204 HydrophobicContact CG-CG 4.48Å; K202-K204 PolarHBondContact O-N 3.12Å; K202-R237 HydrophobicContact CG-CG 4.35Å; K202-R237 VanDerWaalsContact N-NE 3.15Å; K202-D259 PolarHBondContact N-OD1 2.99Å
203P83.9Confident92.2Very high61 Ų6147.1 Ų47.140%0.39625%0.246SC..  trans-65103.1157.927.2-28.2000106.5P224P203-P224 HydrophobicContact CG-CB 3.9Å; P203-P224 HydrophobicContact CG-CG 4.02Å
204K72.8Confident91.5Very high93 Ų9353.3 Ų53.340%0.40428%0.284SS..  trans-76.3-161.1171.6-70.4-173.8173.9178.30109K202 A206 D259K202-K204 VanDerWaalsContact C-N 3.34Å; K202-K204 HydrophobicContact CB-CG 4.44Å; K202-K204 HydrophobicContact CG-CG 4.48Å; K202-K204 PolarHBondContact O-N 3.12Å; K204-A206 PolarHBondContact O-N 3.05Å; K204-A206 VanDerWaalsContact O-N 3.16Å; K204-D259 WeakPolarHBondContact CE-OD2 3.42Å; K204-D259 IonicContact NZ-OD2 3.95Å
205S73.9Confident90.7Very high138 Ų13849.1 Ų49.197%0.96527%0.27SS*.SBendtrans-61.3-14.5167.252.40000113.6
206A82.5Confident90.4Very high24 Ų2451 Ų5120%0.19829%0.291CS..SBendtrans-95.6151.1178.200000112.6K204 L208 A263K204-A206 PolarHBondContact O-N 3.05Å; K204-A206 VanDerWaalsContact O-N 3.16Å; A206-L208 PolarHBondContact O-N 3.34Å; A206-A263 HydrophobicContact CB-CB 3.6Å
207K91.4Very high90.4Very high151 Ų15151.8 Ų51.866%0.65729%0.291SS*.PPolyproline II helixtrans-55.9127.8176.2-176.7-179.2177.2-174.50111.2T261 E262K207-T261 WeakPolarHBondContact O-CA 3.31Å; K207-E262 HydrophobicContact CB-CG 4.3Å; K207-E262 PolarHBondContact O-N 2.88Å
208L94.1Very high90.3Very high33 Ų3355.8 Ų55.817%0.17331%0.308CS..BIsolated β-bridgetrans-69.9133.8168.5-167.576.8000109.5A206 P224 R260 T261A206-L208 PolarHBondContact O-N 3.34Å; L208-P224 HydrophobicContact CD2-CG 4.19Å; L208-R260 CarbonylContact C-O 3.55Å; L208-R260 HydrophobicContact CD1-CB 4.43Å; L208-R260 VanDerWaalsContact CD1-O 3.28Å; L208-R260 WeakPolarHBondContact CD1-O 3.44Å; L208-T261 HydrophobicContact CD1-CG2 4.2Å
209L95.1Very high90.3Very high22 Ų2255.7 Ų55.712%0.11531%0.308CS..PPolyproline II helixtrans-70.2140.9173.9-56.5175.9000109.4D183 N221 R260 E262 K265D183-L209 HydrophobicContact CB-CD1 3.79Å; L209-N221 PolarHBondContact O-ND2 2.69Å; L209-R260 HydrophobicContact CB-CB 4.44Å; L209-R260 WeakPolarHBondContact CB-O 3.41Å; L209-R260 WeakPolarHBondContact CG-O 3.33Å; L209-R260 PolarHBondContact N-O 3.01Å; L209-E262 HydrophobicContact CD2-CG 4Å; L209-E262 WeakPolarHBondContact CD2-OE1 3.24Å; L209-K265 HydrophobicContact CD1-CD 4.09Å; L209-K265 HydrophobicContact CD1-CG 4.37Å; L209-K265 HydrophobicContact CD2-CD 4.17Å
210N94.4Very high90.2Very high76 Ų7656.7 Ų56.741%0.40631%0.313SS..PPolyproline II helixtrans-64.5160.9174.4-69.5-10.3000111.7S212 R260 S296N210-S212 PolarHBondContact O-N 3.4Å; N210-R260 PolarHBondContact O-NH1 3.36Å; N210-R260 PolarHBondContact O-NH2 3.47Å; N210-S296 WeakPolarHBondContact CB-OG 3.14Å; N210-S296 PolarHBondContact ND2-OG 3.04Å
211S95.8Very high90.2Very high4 Ų456.8 Ų56.83%0.02831%0.313CS..PPolyproline II helixtrans-51.1127.2165.2-66.70000110.4V219 E220 N221 Q293S211-V219 CarbonylContact C-O 3.44Å; S211-V219 VanDerWaalsContact CA-O 3.25Å; S211-V219 WeakPolarHBondContact CA-O 3.5Å; S211-E220 WeakPolarHBondContact OG-CA 3.26Å; S211-N221 PolarHBondContact OG-N 3.2Å; S211-N221 VanDerWaalsContact OG-N 3.09Å; S211-Q293 PolarHBondContact OG-O 2.76Å
212S93.6Very high90.3Very high21 Ų2156.7 Ų56.715%0.14731%0.312CS..BIsolated β-bridgetrans-90.2104.7177.3176.90000109.8N210 K218 V219N210-S212 PolarHBondContact O-N 3.4Å; S212-K218 CarbonylContact O-C 3.52Å; S212-K218 WeakPolarHBondContact O-CA 3.5Å; S212-V219 PolarHBondContact N-O 3.21Å; S212-V219 PolarHBondContact O-N 3.47Å
213C89.1Confident90.5Very high26 Ų2657 Ų5718%0.17631%0.314CS..  trans-114.8-0.4-175.6-64.90000115.2K218 C295C213-K218 HydrophobicContact CB-CD 4.35Å; C213-C295 HydrophobicContact CB-CB 3.49Å; C213-C295 VanDerWaalsContact CB-CB 3.49Å; C213-C295 WeakPolarHBondContact CB-SG 3.29Å; C213-C295 WeakPolarHBondContact SG-CA 3.38Å; C213-C295 WeakPolarHBondContact SG-CB 3.3Å; C213-C295 CovalentContact SG-SG 2.02Å; C213-C295 PolarHBondContact SG-SG 3.47Å
214T82.8Confident90.9Very high139 Ų13955.4 Ų55.485%0.85330%0.303SS*.SBendtrans-89.2-14-179.153.80000113.1
215T80.4Confident91.9Very high47 Ų4756.7 Ų56.729%0.28831%0.311SS..SBendtrans-80156.5177.647.30000111.8Y217T215-Y217 PolarHBondContact O-N 2.99Å; T215-Y217 VanDerWaalsContact O-N 3.12Å; T215-Y217 PolarHBondContact OG1-O 2.93Å
216T92Very high93Very high126 Ų12652.4 Ų52.477%0.77328%0.277SS*.SBendtrans-52.2-34.7175.2-52.20000113
217Y96.6Very high93.6Very high67 Ų6756.2 Ų56.226%0.26329%0.289SS..SBendtrans-119.4122.6173.8-56.9-70.9000108.9N190 K194 D196 T215N190-Y217 PolarHBondContact ND2-O 2.87Å; K194-Y217 VanDerWaalsContact CA-CZ 3.44Å; K194-Y217 HydrophobicContact CB-CE1 3.96Å; K194-Y217 HydrophobicContact CB-CE2 3.9Å; K194-Y217 VanDerWaalsContact CB-CZ 3.49Å; K194-Y217 WeakPolarHBondContact CB-OH 3.36Å; K194-Y217 HydrophobicContact CG-CE2 4.02Å; K194-Y217 WeakPolarHBondContact O-CE1 3.21Å; D196-Y217 VanDerWaalsContact OD1-CA 3.32Å; D196-Y217 WeakPolarHBondContact OD1-CA 3.4Å; T215-Y217 PolarHBondContact O-N 2.99Å; T215-Y217 VanDerWaalsContact O-N 3.12Å; T215-Y217 PolarHBondContact OG1-O 2.93Å
218K96.4Very high93.7Very high84 Ų8449.1 Ų49.137%0.36526%0.258SS..  trans-77.6151.5-174-59.1-175.7179.7178.20111.7D196 L197 S212 C213D196-K218 CarbonylContact C-O 3.39Å; D196-K218 WeakPolarHBondContact CA-O 3.31Å; D196-K218 HydrophobicContact CB-CB 4.46Å; D196-K218 PolarHBondContact OD1-N 3.07Å; L197-K218 PolarHBondContact N-O 3.39Å; S212-K218 CarbonylContact O-C 3.52Å; S212-K218 WeakPolarHBondContact O-CA 3.5Å; C213-K218 HydrophobicContact CB-CD 4.35Å
219V97.3Very high93.6Very high0 Ų050.3 Ų50.30%026%0.263CS..EExtended strand (participates in β ladder)trans-126.6108.4170.2-179.10000108N190 L197 V199 S211 S212N190-V219 HydrophobicContact CB-CG2 3.77Å; L197-V219 HydrophobicContact CB-CG2 4.36Å; L197-V219 HydrophobicContact CD1-CG2 4.5Å; L197-V219 WeakPolarHBondContact O-CA 3.33Å; V199-V219 HydrophobicContact CG2-CG1 3.52Å; S211-V219 CarbonylContact C-O 3.44Å; S211-V219 VanDerWaalsContact CA-O 3.25Å; S211-V219 WeakPolarHBondContact CA-O 3.5Å; S212-V219 PolarHBondContact N-O 3.21Å; S212-V219 PolarHBondContact O-N 3.47Å
220E97.1Very high93Very high21 Ų2150 Ų5010%0.09826%0.261CS..EExtended strand (participates in β ladder)trans-106.5133.6-178.1-74.5152.481.600110.3L197 L198 V199 S211 K248L197-E220 PolarHBondContact O-N 2.91Å; L198-E220 CarbonylContact C-O 3.54Å; L198-E220 WeakPolarHBondContact CA-O 3.09Å; L198-E220 HydrophobicContact CD2-CB 4.13Å; V199-E220 PolarHBondContact N-O 2.91Å; S211-E220 WeakPolarHBondContact OG-CA 3.26Å; E220-K248 IonicContact OE1-NZ 2.73Å; E220-K248 PolarHBondContact OE1-NZ 3Å; E220-K248 VanDerWaalsContact OE2-CE 3.29Å; E220-K248 WeakPolarHBondContact OE2-CE 3.21Å; E220-K248 IonicContact OE2-NZ 2.76Å; E220-K248 PolarHBondContact OE2-NZ 3.33Å
221N97.4Very high92.4Very high2 Ų251 Ų511%0.01127%0.266CS..EExtended strand (participates in β ladder)trans-76.5136.4174.4-64-31.3000110.1L209 S211 R260 L292 Q293L209-N221 PolarHBondContact O-ND2 2.69Å; S211-N221 PolarHBondContact OG-N 3.2Å; S211-N221 VanDerWaalsContact OG-N 3.09Å; N221-R260 WeakPolarHBondContact OD1-CD 2.98Å; N221-R260 PolarHBondContact OD1-NH1 3.39Å; N221-L292 CarbonylContact O-C 3.56Å; N221-L292 WeakPolarHBondContact O-CA 3.46Å; N221-Q293 HydrophobicContact CB-CB 4.05Å; N221-Q293 PolarHBondContact ND2-OE1 3.4Å; N221-Q293 PolarHBondContact O-N 2.95Å
222V97.4Very high91.8Very high1 Ų159 Ų591%0.00630%0.301CS..BIsolated β-bridgetrans-70.3135.2158.1179.60000107.2L198 V199 W200 P224 A287 A290 L292L198-V222 HydrophobicContact CB-CG2 4.35Å; V199-V222 PolarHBondContact O-N 2.7Å; W200-V222 HydrophobicContact CE3-CB 3.8Å; W200-V222 HydrophobicContact CE3-CG1 3.55Å; W200-V222 HydrophobicContact CZ3-CB 4.43Å; W200-V222 HydrophobicContact CZ3-CG1 3.8Å; V222-P224 VanDerWaalsContact O-CD 3.23Å; V222-P224 WeakPolarHBondContact O-CD 3.27Å; V222-P224 VanDerWaalsContact O-N 3.17Å; V222-A287 HydrophobicContact CG2-CB 3.5Å; V222-A290 HydrophobicContact CG1-CB 3.61Å; V222-L292 HydrophobicContact CG2-CD2 3.91Å
223K95.9Very high91.4Very high62 Ų6260.4 Ų60.427%0.2731%0.306SS..  trans-64.3110.1-175-83.3174.5158.2-102.90111.3E225 N226 K291 L292K223-E225 HydrophobicContact CB-CG 4.39Å; K223-E225 WeakPolarHBondContact CB-OE2 3.35Å; K223-E225 WeakPolarHBondContact CD-OE1 3.01Å; K223-E225 WeakPolarHBondContact CE-OE1 3.4Å; K223-E225 VanDerWaalsContact CG-OE1 3.32Å; K223-E225 WeakPolarHBondContact CG-OE1 3.36Å; K223-E225 IonicContact NZ-OE1 2.73Å; K223-E225 PolarHBondContact NZ-OE1 2.83Å; K223-E225 PolarHBondContact O-N 2.63Å; K223-N226 HydrophobicContact CB-CB 4.41Å; K223-N226 WeakPolarHBondContact CB-ND2 3.12Å; K223-N226 PolarHBondContact O-N 2.79Å; K223-N226 VanDerWaalsContact O-N 3.1Å; K223-K291 HydrophobicContact CD-CB 3.9Å; K223-K291 PolarHBondContact N-O 3.32Å; K223-L292 WeakPolarHBondContact CE-O 3.48Å
224P93.3Very high91.5Very high26 Ų2664.5 Ų64.517%0.16932%0.323CS..THydrogen-bonded Turntrans-68.6-16.9-177.830.2-36.7000113.1P203 L208 V222 N226 R237P203-P224 HydrophobicContact CG-CB 3.9Å; P203-P224 HydrophobicContact CG-CG 4.02Å; L208-P224 HydrophobicContact CD2-CG 4.19Å; V222-P224 VanDerWaalsContact O-CD 3.23Å; V222-P224 WeakPolarHBondContact O-CD 3.27Å; V222-P224 VanDerWaalsContact O-N 3.17Å; P224-N226 PolarHBondContact O-N 3.41Å; P224-R237 HydrophobicContact CB-CB 4.45Å; P224-R237 HydrophobicContact CB-CG 4.09Å; P224-R237 WeakPolarHBondContact O-CB 3.34Å
225E94.2Very high91.9Very high120 Ų12058 Ų5856%0.56128%0.283SS*.THydrogen-bonded Turntrans-72.1-16.9173.869.5-89.1-157.700113.5K223K223-E225 HydrophobicContact CB-CG 4.39Å; K223-E225 WeakPolarHBondContact CB-OE2 3.35Å; K223-E225 WeakPolarHBondContact CD-OE1 3.01Å; K223-E225 WeakPolarHBondContact CE-OE1 3.4Å; K223-E225 VanDerWaalsContact CG-OE1 3.32Å; K223-E225 WeakPolarHBondContact CG-OE1 3.36Å; K223-E225 IonicContact NZ-OE1 2.73Å; K223-E225 PolarHBondContact NZ-OE1 2.83Å; K223-E225 PolarHBondContact O-N 2.63Å
226N96.2Very high92.6Very high49 Ų4956.7 Ų56.726%0.26228%0.277SS..SBendtrans-99.4147.3178.1-64.6-32.2000110.3W200 K223 P224 A290W200-N226 WeakPolarHBondContact CH2-O 3.45Å; K223-N226 HydrophobicContact CB-CB 4.41Å; K223-N226 WeakPolarHBondContact CB-ND2 3.12Å; K223-N226 PolarHBondContact O-N 2.79Å; K223-N226 VanDerWaalsContact O-N 3.1Å; P224-N226 PolarHBondContact O-N 3.41Å; N226-A290 HydrophobicContact CB-CB 4.41Å; N226-A290 VanDerWaalsContact CB-O 3.23Å; N226-A290 WeakPolarHBondContact CB-O 3.46Å; N226-A290 PolarHBondContact ND2-O 2.76Å
227K95.2Very high92.6Very high104 Ų10451.3 Ų51.345%0.45224%0.242SC..PPolyproline II helixtrans-74.1145.9172.2-57.5-172.2-170.5173.30111E234 V235 A236K227-E234 HydrophobicContact CB-CB 4.24Å; K227-E234 HydrophobicContact CD-CB 3.64Å; K227-E234 HydrophobicContact CD-CG 4.41Å; K227-E234 WeakPolarHBondContact CD-OE2 3.35Å; K227-E234 IonicContact NZ-OE2 2.76Å; K227-E234 PolarHBondContact NZ-OE2 3Å; K227-V235 WeakPolarHBondContact CA-O 3.24Å; K227-A236 HydrophobicContact CG-CB 4.27Å
228I94.2Very high92.4Very high2 Ų253.1 Ų53.11%0.0126%0.256CS..EExtended strand (participates in β ladder)trans-90.2157165.157169.4000109.3Y7 W200 I230 E234 V235 I286 A290Y7-I228 HydrophobicContact CE2-CD1 4.39Å; Y7-I228 WeakPolarHBondContact OH-CD1 3.33Å; W200-I228 HydrophobicContact CD2-CG2 4.24Å; W200-I228 HydrophobicContact CE3-CG2 4.19Å; W200-I228 HydrophobicContact CH2-CG2 3.71Å; W200-I228 HydrophobicContact CZ2-CB 4.48Å; W200-I228 HydrophobicContact CZ2-CD1 4.03Å; W200-I228 HydrophobicContact CZ2-CG1 4.01Å; W200-I228 HydrophobicContact CZ2-CG2 3.75Å; W200-I228 HydrophobicContact CZ3-CG2 3.93Å; I228-I230 HydrophobicContact CD1-CD1 3.91Å; I228-I230 HydrophobicContact CD1-CG1 4.26Å; I228-E234 CarbonylContact O-C 3.59Å; I228-E234 WeakPolarHBondContact O-CA 3.46Å; I228-V235 HydrophobicContact CG1-CB 4.05Å; I228-V235 WeakPolarHBondContact CG1-O 3.14Å; I228-V235 PolarHBondContact N-O 2.99Å; I228-V235 PolarHBondContact O-N 3.13Å; I228-I286 HydrophobicContact CB-CG2 3.61Å; I228-I286 HydrophobicContact CG2-CG2 3.75Å; I228-A290 HydrophobicContact CG2-CB 3.89Å
229E90.4Very high92.2Very high58 Ų5853.5 Ų53.527%0.27126%0.259SS..EExtended strand (participates in β ladder)trans-116.8119.6174.8-176.3-177.183.500109.8I233 K289E229-I233 CarbonylContact C-O 3.57Å; E229-I233 VanDerWaalsContact CA-O 3.31Å; E229-I233 WeakPolarHBondContact CA-O 3.47Å; E229-K289 HydrophobicContact CB-CD 4.4Å; E229-K289 IonicContact OE1-NZ 2.59Å; E229-K289 PolarHBondContact OE1-NZ 2.91Å; E229-K289 IonicContact OE2-NZ 2.92Å; E229-K289 PolarHBondContact OE2-NZ 3.3Å
230I84.4Confident91.9Very high15 Ų1553.5 Ų53.58%0.07726%0.259CS..EExtended strand (participates in β ladder)trans-117.3119.3176-55.9164.1000106.1Y7 I228 K232 I233 V235 I286Y7-I230 HydrophobicContact CD1-CD1 3.58Å; Y7-I230 HydrophobicContact CD2-CD1 3.89Å; Y7-I230 HydrophobicContact CD2-CG1 4.28Å; Y7-I230 HydrophobicContact CE1-CD1 3.32Å; Y7-I230 HydrophobicContact CE2-CD1 3.64Å; Y7-I230 HydrophobicContact CE2-CG1 4.18Å; Y7-I230 HydrophobicContact CG-CD1 3.89Å; I228-I230 HydrophobicContact CD1-CD1 3.91Å; I228-I230 HydrophobicContact CD1-CG1 4.26Å; I230-K232 VanDerWaalsContact C-N 3.25Å; I230-K232 PolarHBondContact O-N 2.92Å; I230-K232 VanDerWaalsContact O-N 3.11Å; I230-I233 PolarHBondContact N-O 2.86Å; I230-I233 WeakPolarHBondContact O-CA 3.49Å; I230-I233 WeakPolarHBondContact O-CB 3.26Å; I230-I233 PolarHBondContact O-N 3.22Å; I230-V235 HydrophobicContact CD1-CG2 4.17Å; I230-I286 HydrophobicContact CG1-CD1 4.49Å
231D80.9Confident91.8Very high96 Ų9654 Ų5451%0.51327%0.265SS..THydrogen-bonded Turntrans43.646.6-176.9-16023000115.2N16 I233N16-D231 PolarHBondContact ND2-OD2 2.93Å; D231-I233 PolarHBondContact O-N 3.04Å
232K82.8Confident91.6Very high174 Ų17453.9 Ų53.976%0.75726%0.264SS*.THydrogen-bonded Turntrans69.84.5-178.4-46.4167.6-176.2166.80115.2I230I230-K232 VanDerWaalsContact C-N 3.25Å; I230-K232 PolarHBondContact O-N 2.92Å; I230-K232 VanDerWaalsContact O-N 3.11Å
233I86Confident91.6Very high49 Ų4954.1 Ų54.125%0.25127%0.266SS..EExtended strand (participates in β ladder)trans-94.5124.8170.4-55.9-167.9000108.7E9 E229 I230 D231 V235E9-I233 HydrophobicContact CB-CB 4.42Å; E9-I233 HydrophobicContact CB-CD1 3.93Å; E9-I233 HydrophobicContact CB-CG2 4.43Å; E9-I233 HydrophobicContact CG-CD1 3.71Å; E9-I233 WeakPolarHBondContact OE1-CD1 3.32Å; E229-I233 CarbonylContact C-O 3.57Å; E229-I233 VanDerWaalsContact CA-O 3.31Å; E229-I233 WeakPolarHBondContact CA-O 3.47Å; I230-I233 PolarHBondContact N-O 2.86Å; I230-I233 WeakPolarHBondContact O-CA 3.49Å; I230-I233 WeakPolarHBondContact O-CB 3.26Å; I230-I233 PolarHBondContact O-N 3.22Å; D231-I233 PolarHBondContact O-N 3.04Å; I233-V235 HydrophobicContact CG2-CG2 4.29Å
234E91.7Very high91.7Very high112 Ų11251.1 Ų51.152%0.52325%0.253SS..EExtended strand (participates in β ladder)trans-77.6129.5171.1-60.3-168.2144.900110K227 I228K227-E234 HydrophobicContact CB-CB 4.24Å; K227-E234 HydrophobicContact CD-CB 3.64Å; K227-E234 HydrophobicContact CD-CG 4.41Å; K227-E234 WeakPolarHBondContact CD-OE2 3.35Å; K227-E234 IonicContact NZ-OE2 2.76Å; K227-E234 PolarHBondContact NZ-OE2 3Å; I228-E234 CarbonylContact O-C 3.59Å; I228-E234 WeakPolarHBondContact O-CA 3.46Å
235V91.4Very high92Very high3 Ų349.9 Ų49.92%0.01825%0.245CC..EExtended strand (participates in β ladder)trans-123120.1178.4-176.90000108.4A96 K227 I228 I230 I233 E239 D240A96-V235 HydrophobicContact CB-CG1 3.74Å; A96-V235 HydrophobicContact CB-CG2 4.46Å; K227-V235 WeakPolarHBondContact CA-O 3.24Å; I228-V235 HydrophobicContact CG1-CB 4.05Å; I228-V235 WeakPolarHBondContact CG1-O 3.14Å; I228-V235 PolarHBondContact N-O 2.99Å; I228-V235 PolarHBondContact O-N 3.13Å; I230-V235 HydrophobicContact CD1-CG2 4.17Å; I233-V235 HydrophobicContact CG2-CG2 4.29Å; V235-E239 HydrophobicContact CG1-CB 3.96Å; V235-D240 HydrophobicContact CG1-CB 3.84Å
236A93.3Very high92.2Very high19 Ų1944.2 Ų44.216%0.15722%0.219CC..  trans-73.3159.3172.500000111K227 D238 E239 D240K227-A236 HydrophobicContact CG-CB 4.27Å; A236-D238 VanDerWaalsContact C-N 3.27Å; A236-D238 VanDerWaalsContact CB-OD1 3.25Å; A236-D238 WeakPolarHBondContact CB-OD1 3.37Å; A236-D238 PolarHBondContact O-N 2.86Å; A236-E239 HydrophobicContact CB-CG 4.14Å; A236-E239 WeakPolarHBondContact CB-OE2 3.21Å; A236-E239 PolarHBondContact N-OE2 3.27Å; A236-E239 PolarHBondContact O-N 3.21Å; A236-E239 VanDerWaalsContact O-N 3.17Å; A236-D240 PolarHBondContact O-N 3.46Å
237R93.1Very high92.3Very high14 Ų1441.9 Ų41.95%0.05321%0.206CC..SBendtrans-63.1-32.9-174.9-178.364.1-148.8111-12.1113.1W200 S201 K202 P224 D240 S242W200-R237 HydrophobicContact CH2-CB 3.88Å; W200-R237 HydrophobicContact CH2-CG 4.3Å; W200-R237 HydrophobicContact CZ2-CB 3.92Å; W200-R237 HydrophobicContact CZ2-CG 4.17Å; S201-R237 VanDerWaalsContact C-NE 3.28Å; S201-R237 WeakPolarHBondContact O-CD 3.21Å; S201-R237 PolarHBondContact O-NE 2.83Å; K202-R237 HydrophobicContact CG-CG 4.35Å; K202-R237 VanDerWaalsContact N-NE 3.15Å; P224-R237 HydrophobicContact CB-CB 4.45Å; P224-R237 HydrophobicContact CB-CG 4.09Å; P224-R237 WeakPolarHBondContact O-CB 3.34Å; R237-D240 VanDerWaalsContact NH1-CB 3.27Å; R237-D240 PolarHBondContact NH1-O 3.37Å; R237-D240 IonicContact NH1-OD2 2.58Å; R237-D240 PolarHBondContact NH1-OD2 3.02Å; R237-D240 PolarHBondContact O-N 3.05Å; R237-S242 PolarHBondContact NH2-O 3.17Å
238D91.3Very high92.3Very high105 Ų10540.3 Ų40.356%0.56120%0.199SC*.THydrogen-bonded Turntrans-76.2-24.7178.358.8-30000113.7K95 A236 D240K95-D238 WeakPolarHBondContact CE-O 3.39Å; A236-D238 VanDerWaalsContact C-N 3.27Å; A236-D238 VanDerWaalsContact CB-OD1 3.25Å; A236-D238 WeakPolarHBondContact CB-OD1 3.37Å; A236-D238 PolarHBondContact O-N 2.86Å; D238-D240 PolarHBondContact O-N 3.04Å
239E92Very high92.4Very high91 Ų9143.9 Ų43.943%0.42522%0.222SC..THydrogen-bonded Turntrans-800.7171.4-59.4174143.200113.1K95 A96 V235 A236K95-E239 CarbonylContact C-O 3.59Å; K95-E239 WeakPolarHBondContact CA-O 3.01Å; K95-E239 VanDerWaalsContact CB-O 3.31Å; K95-E239 WeakPolarHBondContact CB-O 3.33Å; A96-E239 PolarHBondContact N-O 3.28Å; V235-E239 HydrophobicContact CG1-CB 3.96Å; A236-E239 HydrophobicContact CB-CG 4.14Å; A236-E239 WeakPolarHBondContact CB-OE2 3.21Å; A236-E239 PolarHBondContact N-OE2 3.27Å; A236-E239 PolarHBondContact O-N 3.21Å; A236-E239 VanDerWaalsContact O-N 3.17Å
240D92.8Very high92.5Very high0 Ų042.6 Ų42.60%022%0.223CC..BIsolated β-bridgetrans-123.7129.7-178.8178.311.7000111.7Y7 A96 W200 V235 A236 R237 D238 S242Y7-D240 PolarHBondContact OH-OD2 3.11Å; A96-D240 HydrophobicContact CB-CB 4.05Å; W200-D240 PolarHBondContact NE1-OD2 2.84Å; V235-D240 HydrophobicContact CG1-CB 3.84Å; A236-D240 PolarHBondContact O-N 3.46Å; R237-D240 VanDerWaalsContact NH1-CB 3.27Å; R237-D240 PolarHBondContact NH1-O 3.37Å; R237-D240 IonicContact NH1-OD2 2.58Å; R237-D240 PolarHBondContact NH1-OD2 3.02Å; R237-D240 PolarHBondContact O-N 3.05Å; D238-D240 PolarHBondContact O-N 3.04Å; D240-S242 WeakPolarHBondContact OD1-CB 3.16Å; D240-S242 PolarHBondContact OD1-N 3.03Å; D240-S242 PolarHBondContact OD1-OG 3.24Å; D240-S242 PolarHBondContact OD2-OG 3.14Å
241S93.4Very high93.1Very high31 Ų3142 Ų4222%0.21722%0.222CC..  trans-86.7-14.7179.362.60000113.5T77 A96 A97T77-S241 WeakPolarHBondContact CB-OG 3.37Å; T77-S241 WeakPolarHBondContact O-CB 3.29Å; T77-S241 PolarHBondContact O-OG 2.8Å; T77-S241 PolarHBondContact OG1-OG 2.82Å; A96-S241 WeakPolarHBondContact O-CB 3.32Å; A96-S241 PolarHBondContact O-N 3.18Å; A96-S241 PolarHBondContact O-OG 2.97Å; A97-S241 WeakPolarHBondContact CA-OG 3.42Å
242S94.9Very high93.9Very high0 Ų038.4 Ų38.40%020%0.201CC..  trans-90.5148.8-166.773.20000114.3Y7 L98 R237 D240Y7-S242 PolarHBondContact OH-OG 2.59Å; Y7-S242 VanDerWaalsContact OH-OG 3.09Å; L98-S242 VanDerWaalsContact CB-CB 3.49Å; R237-S242 PolarHBondContact NH2-O 3.17Å; D240-S242 WeakPolarHBondContact OD1-CB 3.16Å; D240-S242 PolarHBondContact OD1-N 3.03Å; D240-S242 PolarHBondContact OD1-OG 3.24Å; D240-S242 PolarHBondContact OD2-OG 3.14Å
243S96.7Very high94.6Very high6 Ų630.2 Ų30.24%0.04217%0.165CC..EExtended strand (participates in β ladder)trans-126.7134.1169.1-53.10000108S256 D259S243-S256 PolarHBondContact O-N 2.96Å; S243-D259 WeakPolarHBondContact CB-OD1 3.38Å; S243-D259 PolarHBondContact OG-OD1 2.9Å
244W97.9Very high95.2Very high0 Ų027.9 Ų27.90%015%0.153CC..EExtended strand (participates in β ladder)trans-153.5158.9-173.452.3-102000112.1Y7 L98 V199 W200 V246 F253 C254 F283 I286 A287Y7-W244 AromaticContact CE2-NE1 3.68Å; Y7-W244 AromaticContact CZ-NE1 3.83Å; Y7-W244 PolarHBondContact OH-NE1 2.76Å; L98-W244 HydrophobicContact CD2-CB 4.32Å; V199-W244 WeakPolarHBondContact CA-O 3.21Å; W200-W244 HydrophobicContact CB-CD2 3.63Å; W200-W244 HydrophobicContact CB-CE3 3.97Å; W200-W244 HydrophobicContact CB-CG 4.21Å; W200-W244 HydrophobicContact CB-CH2 3.83Å; W200-W244 HydrophobicContact CB-CZ2 3.48Å; W200-W244 VanDerWaalsContact CB-CZ2 3.48Å; W200-W244 HydrophobicContact CB-CZ3 4.06Å; W200-W244 AromaticContact CD1-CD1 3.86Å; W200-W244 AromaticContact CD1-CE2 3.68Å; W200-W244 AromaticContact CD1-NE1 3.25Å; W200-W244 VanDerWaalsContact CD1-NE1 3.25Å; W200-W244 HydrophobicContact CD2-CZ2 4.5Å; W200-W244 HydrophobicContact CG-CD2 4.4Å; W200-W244 AromaticContact CG-CE2 3.7Å; W200-W244 HydrophobicContact CG-CH2 4.49Å; W200-W244 AromaticContact CG-CZ2 3.77Å; W200-W244 HydrophobicContact CG-CZ2 3.77Å; W200-W244 AromaticContact CG-NE1 3.77Å; W200-W244 PolarHBondContact N-O 3.39Å; W200-W244 PolarHBondContact O-N 2.86Å; W244-V246 HydrophobicContact CZ3-CB 4.47Å; W244-V246 HydrophobicContact CZ3-CG1 3.98Å; W244-F253 HydrophobicContact CB-CE2 3.7Å; W244-F253 HydrophobicContact CB-CZ 4.02Å; W244-F253 HydrophobicContact CD2-CE2 4.26Å; W244-F253 HydrophobicContact CE3-CE2 4.42Å; W244-F253 AromaticContact CG-CE2 3.98Å; W244-F253 HydrophobicContact CG-CE2 3.98Å; W244-F253 HydrophobicContact CG-CZ 4.46Å; W244-C254 CarbonylContact C-O 3.58Å; W244-C254 WeakPolarHBondContact CA-O 3.09Å; W244-C254 VanDerWaalsContact CB-O 3.25Å; W244-C254 WeakPolarHBondContact CB-O 3.06Å; W244-F283 AromaticContact CD2-CD1 3.72Å; W244-F283 HydrophobicContact CD2-CD1 3.72Å; W244-F283 HydrophobicContact CD2-CE1 4.03Å; W244-F283 AromaticContact CE2-CD1 3.73Å; W244-F283 AromaticContact CE2-CE1 3.93Å; W244-F283 AromaticContact CE3-CD1 3.9Å; W244-F283 HydrophobicContact CE3-CD1 3.9Å; W244-F283 HydrophobicContact CG-CD1 4.28Å; W244-F283 HydrophobicContact CG-CE1 4.16Å; W244-F283 HydrophobicContact CH2-CD1 4.15Å; W244-F283 AromaticContact CZ2-CD1 3.96Å; W244-F283 HydrophobicContact CZ2-CD1 3.96Å; W244-F283 HydrophobicContact CZ2-CE1 4.47Å; W244-F283 HydrophobicContact CZ3-CB 4.42Å; W244-F283 HydrophobicContact CZ3-CD1 4.12Å; W244-F283 AromaticContact NE1-CE1 3.94Å; W244-I286 HydrophobicContact CH2-CG2 4.47Å; W244-I286 HydrophobicContact CZ2-CG2 4.28Å; W244-A287 HydrophobicContact CH2-CB 4.03Å; W244-A287 HydrophobicContact CZ3-CB 4.26Å
245A98.5Very high95.5Very high0 Ų022.5 Ų22.50%013%0.128CC..EExtended strand (participates in β ladder)trans-125.9149171.600000111Y185 L189 L198 V199 C254Y185-A245 HydrophobicContact CD1-CB 3.9Å; Y185-A245 HydrophobicContact CE1-CB 3.73Å; L189-A245 HydrophobicContact CD2-CB 4.34Å; L198-A245 CarbonylContact O-C 3.6Å; L198-A245 VanDerWaalsContact O-CA 3.23Å; L198-A245 WeakPolarHBondContact O-CA 3.41Å; V199-A245 HydrophobicContact CG2-CB 3.95Å; A245-C254 HydrophobicContact CB-CB 4.24Å; A245-C254 PolarHBondContact N-O 2.91Å; A245-C254 PolarHBondContact O-N 3.09Å
246V98.4Very high95.8Very high0 Ų022.5 Ų22.50%013%0.128CC..EExtended strand (participates in β ladder)trans-135.9137.9174.368.60000110.2L197 L198 W244 Y252 A280 F283 R284 A287L197-V246 WeakPolarHBondContact CA-O 3.45Å; L198-V246 HydrophobicContact CB-CG1 3.89Å; L198-V246 HydrophobicContact CD1-CG1 4.28Å; L198-V246 HydrophobicContact CG-CG1 4.41Å; L198-V246 PolarHBondContact N-O 2.5Å; L198-V246 PolarHBondContact O-N 3.18Å; W244-V246 HydrophobicContact CZ3-CB 4.47Å; W244-V246 HydrophobicContact CZ3-CG1 3.98Å; V246-Y252 WeakPolarHBondContact CA-O 3.31Å; V246-Y252 WeakPolarHBondContact CG2-O 3.41Å; V246-A280 HydrophobicContact CG2-CB 4.03Å; V246-A280 VanDerWaalsContact CG2-O 3.28Å; V246-A280 WeakPolarHBondContact CG2-O 3.31Å; V246-F283 HydrophobicContact CB-CB 4.06Å; V246-F283 HydrophobicContact CG1-CB 4.33Å; V246-F283 HydrophobicContact CG2-CB 3.95Å; V246-R284 HydrophobicContact CB-CG 4.49Å; V246-R284 HydrophobicContact CG1-CG 3.88Å; V246-R284 HydrophobicContact CG2-CG 3.8Å; V246-A287 HydrophobicContact CG1-CB 4.47Å
247S98.3Very high95.9Very high0 Ų022.5 Ų22.50%013%0.126CC..EExtended strand (participates in β ladder)trans-81.6136.3-17972.20000111.9D196 T249 Y252 R284D196-S247 CarbonylContact O-C 3.54Å; D196-S247 WeakPolarHBondContact O-CA 3.48Å; S247-T249 WeakPolarHBondContact CB-O 3.32Å; S247-T249 PolarHBondContact O-N 3.2Å; S247-T249 PolarHBondContact OG-O 3.21Å; S247-Y252 PolarHBondContact N-O 2.93Å; S247-Y252 PolarHBondContact OG-N 2.89Å; S247-Y252 PolarHBondContact OG-O 2.8Å; S247-R284 VanDerWaalsContact O-CD 3.26Å; S247-R284 WeakPolarHBondContact O-CD 3.28Å; S247-R284 PolarHBondContact O-NH1 3.33Å
248K96.9Very high96Very high71 Ų7122.1 Ų22.131%0.30913%0.125SC..SBendtrans-57.1-39.8175.2-71.6-170.6170.6176.80111.4D196 L198 E220 R284D196-K248 HydrophobicContact CB-CB 4.23Å; D196-K248 HydrophobicContact CB-CD 3.87Å; D196-K248 HydrophobicContact CB-CG 4.1Å; D196-K248 PolarHBondContact O-N 3.47Å; L198-K248 HydrophobicContact CD2-CD 4.36Å; L198-K248 HydrophobicContact CD2-CG 4.09Å; L198-K248 HydrophobicContact CG-CG 4.13Å; E220-K248 IonicContact OE1-NZ 2.73Å; E220-K248 PolarHBondContact OE1-NZ 3Å; E220-K248 VanDerWaalsContact OE2-CE 3.29Å; E220-K248 WeakPolarHBondContact OE2-CE 3.21Å; E220-K248 IonicContact OE2-NZ 2.76Å; E220-K248 PolarHBondContact OE2-NZ 3.33Å; K248-R284 WeakPolarHBondContact O-CD 3.39Å; K248-R284 PolarHBondContact O-NH1 3.37Å
249T96.1Very high96.3Very high78 Ų7817.4 Ų17.448%0.47910%0.1SC..SBendtrans-131.6166.2176640000111.3R195 S247 G251R195-T249 VanDerWaalsContact CD-O 3.31Å; R195-T249 WeakPolarHBondContact CD-O 2.92Å; R195-T249 PolarHBondContact NH1-OG1 2.84Å; R195-T249 VanDerWaalsContact NH1-OG1 3.1Å; S247-T249 WeakPolarHBondContact CB-O 3.32Å; S247-T249 PolarHBondContact O-N 3.2Å; S247-T249 PolarHBondContact OG-O 3.21Å; T249-G251 VanDerWaalsContact C-N 3.34Å; T249-G251 PolarHBondContact O-N 3.12Å
250G92.6Very high96.5Very high30 Ų3013.3 Ų13.331%0.3098%0.081SC..SBendtrans82.5-0.1172.400000116.7Q275G250-Q275 PolarHBondContact O-NE2 2.97Å
251G95.4Very high96.6Very high4 Ų413.3 Ų13.34%0.0418%0.081CC..  trans74.333164.300000116T249 Q275 Q276 A280T249-G251 VanDerWaalsContact C-N 3.34Å; T249-G251 PolarHBondContact O-N 3.12Å; G251-Q275 CarbonylContact O-C 3.49Å; G251-Q275 WeakPolarHBondContact O-CA 3.29Å; G251-Q276 CarbonylContact O-C 3.56Å; G251-Q276 PolarHBondContact O-N 3.13Å; G251-A280 VanDerWaalsContact C-CB 3.45Å
252Y98.2Very high96.6Very high20 Ų2015.6 Ų15.68%0.0789%0.088CC..EExtended strand (participates in β ladder)trans-99.3132.2175.7-69.9-86.5000111.8L193 R195 V246 S247 C273 I274 Q275L193-Y252 HydrophobicContact CD1-CD1 4.29Å; L193-Y252 HydrophobicContact CD1-CG 4.08Å; L193-Y252 HydrophobicContact CD2-CD1 3.91Å; L193-Y252 HydrophobicContact CD2-CE1 3.72Å; L193-Y252 HydrophobicContact CD2-CE2 4.38Å; L193-Y252 HydrophobicContact CD2-CG 4.29Å; R195-Y252 HydrophobicContact CG-CD2 4.38Å; V246-Y252 WeakPolarHBondContact CA-O 3.31Å; V246-Y252 WeakPolarHBondContact CG2-O 3.41Å; S247-Y252 PolarHBondContact N-O 2.93Å; S247-Y252 PolarHBondContact OG-N 2.89Å; S247-Y252 PolarHBondContact OG-O 2.8Å; Y252-C273 HydrophobicContact CD1-CB 4.32Å; Y252-I274 WeakPolarHBondContact CA-O 2.85Å; Y252-Q275 HydrophobicContact CD1-CB 3.88Å; Y252-Q275 HydrophobicContact CD1-CG 4.04Å; Y252-Q275 HydrophobicContact CD2-CG 4.36Å; Y252-Q275 HydrophobicContact CE1-CB 3.59Å; Y252-Q275 HydrophobicContact CE1-CG 3.7Å; Y252-Q275 HydrophobicContact CE2-CG 4.03Å; Y252-Q275 HydrophobicContact CG-CG 4.38Å; Y252-Q275 VanDerWaalsContact CZ-CD 3.44Å; Y252-Q275 PolarHBondContact OH-NE2 3.46Å; Y252-Q275 PolarHBondContact OH-OE1 3.03Å
253F98Very high96.6Very high1 Ų117.9 Ų17.90%0.00411%0.107CC..EExtended strand (participates in β ladder)trans-115.7142.9159.8167.9-104.5000108.5V5 L98 W244 C273 I274 V279 F283V5-F253 HydrophobicContact CB-CE1 4.48Å; V5-F253 HydrophobicContact CG1-CD1 4.24Å; V5-F253 HydrophobicContact CG1-CE1 3.57Å; V5-F253 HydrophobicContact CG1-CZ 4.2Å; V5-F253 HydrophobicContact CG2-CD1 4.08Å; V5-F253 HydrophobicContact CG2-CE1 4.05Å; L98-F253 HydrophobicContact CD1-CE1 4.42Å; L98-F253 HydrophobicContact CD1-CZ 4.04Å; L98-F253 HydrophobicContact CD2-CE1 4.38Å; L98-F253 HydrophobicContact CD2-CZ 3.77Å; W244-F253 HydrophobicContact CB-CE2 3.7Å; W244-F253 HydrophobicContact CB-CZ 4.02Å; W244-F253 HydrophobicContact CD2-CE2 4.26Å; W244-F253 HydrophobicContact CE3-CE2 4.42Å; W244-F253 AromaticContact CG-CE2 3.98Å; W244-F253 HydrophobicContact CG-CE2 3.98Å; W244-F253 HydrophobicContact CG-CZ 4.46Å; F253-C273 CarbonylContact O-C 3.51Å; F253-C273 WeakPolarHBondContact O-CA 3.03Å; F253-I274 HydrophobicContact CB-CG2 3.95Å; F253-I274 HydrophobicContact CD1-CG2 3.81Å; F253-I274 HydrophobicContact CG-CG2 4.39Å; F253-I274 PolarHBondContact N-O 3.01Å; F253-I274 PolarHBondContact O-N 3.5Å; F253-V279 HydrophobicContact CB-CB 4.44Å; F253-V279 HydrophobicContact CB-CG1 3.6Å; F253-V279 HydrophobicContact CD1-CG1 3.68Å; F253-V279 HydrophobicContact CD2-CG1 4.47Å; F253-V279 HydrophobicContact CG-CG1 3.64Å; F253-F283 HydrophobicContact CD2-CB 3.94Å; F253-F283 AromaticContact CD2-CD1 3.81Å; F253-F283 HydrophobicContact CD2-CD1 3.81Å; F253-F283 AromaticContact CD2-CD2 3.64Å; F253-F283 HydrophobicContact CD2-CD2 3.64Å; F253-F283 HydrophobicContact CD2-CE1 4.13Å; F253-F283 HydrophobicContact CD2-CE2 4.01Å; F253-F283 AromaticContact CD2-CG 3.51Å; F253-F283 HydrophobicContact CD2-CG 3.51Å; F253-F283 HydrophobicContact CD2-CZ 4.23Å; F253-F283 HydrophobicContact CE1-CE2 4.28Å; F253-F283 HydrophobicContact CE1-CZ 4.23Å; F253-F283 HydrophobicContact CE2-CB 4.31Å; F253-F283 AromaticContact CE2-CD1 3.29Å; F253-F283 HydrophobicContact CE2-CD1 3.29Å; F253-F283 AromaticContact CE2-CD2 3.71Å; F253-F283 HydrophobicContact CE2-CD2 3.71Å; F253-F283 AromaticContact CE2-CE1 3.24Å; F253-F283 HydrophobicContact CE2-CE1 3.24Å; F253-F283 AromaticContact CE2-CE2 3.7Å; F253-F283 HydrophobicContact CE2-CE2 3.7Å; F253-F283 AromaticContact CE2-CG 3.5Å; F253-F283 HydrophobicContact CE2-CG 3.5Å; F253-F283 VanDerWaalsContact CE2-CG 3.5Å; F253-F283 AromaticContact CE2-CZ 3.45Å; F253-F283 HydrophobicContact CE2-CZ 3.45Å; F253-F283 VanDerWaalsContact CE2-CZ 3.45Å; F253-F283 HydrophobicContact CG-CD2 4.19Å; F253-F283 HydrophobicContact CG-CE2 4.43Å; F253-F283 HydrophobicContact CG-CG 4.46Å; F253-F283 HydrophobicContact CZ-CD1 4.13Å; F253-F283 HydrophobicContact CZ-CD2 4.3Å; F253-F283 AromaticContact CZ-CE1 3.61Å; F253-F283 HydrophobicContact CZ-CE1 3.61Å; F253-F283 AromaticContact CZ-CE2 3.83Å; F253-F283 HydrophobicContact CZ-CE2 3.83Å; F253-F283 HydrophobicContact CZ-CG 4.43Å; F253-F283 AromaticContact CZ-CZ 3.43Å; F253-F283 HydrophobicContact CZ-CZ 3.43Å; F253-F283 VanDerWaalsContact CZ-CZ 3.43Å
254C98.5Very high96.5Very high0 Ų018.1 Ų18.10%011%0.109CC..EExtended strand (participates in β ladder)trans-137.4116.5-174.5-59.30000110.6L189 W244 A245 V271 L272 C273L189-C254 HydrophobicContact CD2-CB 4.44Å; W244-C254 CarbonylContact C-O 3.58Å; W244-C254 WeakPolarHBondContact CA-O 3.09Å; W244-C254 VanDerWaalsContact CB-O 3.25Å; W244-C254 WeakPolarHBondContact CB-O 3.06Å; A245-C254 HydrophobicContact CB-CB 4.24Å; A245-C254 PolarHBondContact N-O 2.91Å; A245-C254 PolarHBondContact O-N 3.09Å; C254-V271 HydrophobicContact CB-CG1 3.57Å; C254-L272 CarbonylContact C-O 3.51Å; C254-L272 WeakPolarHBondContact CA-O 3.31Å; C254-C273 HydrophobicContact CB-CB 4.08Å; C254-C273 WeakPolarHBondContact CB-SG 3.4Å; C254-C273 WeakPolarHBondContact SG-CB 3.33Å; C254-C273 CovalentContact SG-SG 2.04Å; C254-C273 PolarHBondContact SG-SG 3.46Å
255A98Very high96.4Very high0 Ų020.5 Ų20.50%012%0.119CC..EExtended strand (participates in β ladder)trans-80139.9167.300000109.4L75 L98 V100 V271 L272L75-A255 HydrophobicContact CD1-CB 4.16Å; L75-A255 HydrophobicContact CD2-CB 3.72Å; L98-A255 HydrophobicContact CD2-CB 3.59Å; L98-A255 HydrophobicContact CG-CB 4.47Å; V100-A255 HydrophobicContact CG2-CB 3.58Å; A255-V271 CarbonylContact O-C 3.43Å; A255-V271 WeakPolarHBondContact O-CA 3.23Å; A255-L272 PolarHBondContact N-O 2.99Å; A255-L272 PolarHBondContact O-N 3.36Å
256S97.5Very high96.3Very high2 Ų225.5 Ų25.51%0.01414%0.144CC..EExtended strand (participates in β ladder)trans-136.6151.6-179.6-1720000111.7Y185 S243 A258 G270Y185-S256 WeakPolarHBondContact OH-CB 3.44Å; Y185-S256 PolarHBondContact OH-OG 3.44Å; S243-S256 PolarHBondContact O-N 2.96Å; S256-A258 PolarHBondContact OG-N 3.33Å; S256-A258 PolarHBondContact OG-O 3Å; S256-G270 WeakPolarHBondContact CA-O 3.23Å; S256-G270 PolarHBondContact OG-O 3.27Å; S256-G270 VanDerWaalsContact OG-O 3.05Å
257N95.9Very high96.1Very high20 Ų2026.5 Ų26.511%0.10715%0.15CC..SBendtrans-94.73.1168.863.818.2000113.1A58 A59 Q119 A269 G270A58-N257 WeakPolarHBondContact CB-O 3.42Å; A59-N257 WeakPolarHBondContact CA-ND2 3.45Å; A59-N257 HydrophobicContact CB-CB 4.42Å; A59-N257 WeakPolarHBondContact CB-ND2 3.25Å; Q119-N257 PolarHBondContact OE1-ND2 3.21Å; N257-A269 WeakPolarHBondContact OD1-CA 3.23Å; N257-G270 PolarHBondContact N-O 2.86Å; N257-G270 PolarHBondContact ND2-N 3.13Å; N257-G270 PolarHBondContact OD1-N 2.94Å; N257-G270 PolarHBondContact OD1-O 2.9Å; N257-G270 VanDerWaalsContact OD1-O 3.13Å
258A95.5Very high96Very high5 Ų526.6 Ų26.64%0.04115%0.15CC..  trans-119.8139.4-17700000111.8I184 Y185 S256 A269I184-A258 HydrophobicContact CG2-CB 4.42Å; Y185-A258 WeakPolarHBondContact CE2-O 3.43Å; Y185-A258 PolarHBondContact OH-O 3.31Å; S256-A258 PolarHBondContact OG-N 3.33Å; S256-A258 PolarHBondContact OG-O 3Å; A258-A269 HydrophobicContact CB-CB 3.62Å
259D96.2Very high96.1Very high7 Ų723.2 Ų23.24%0.03714%0.136CC..  trans-91.7159.3167.9-66.3-58.5000110.3S201 K202 K204 S243 T261 S264S201-D259 VanDerWaalsContact CA-OD1 3.29Å; S201-D259 WeakPolarHBondContact CA-OD1 3.48Å; K202-D259 PolarHBondContact N-OD1 2.99Å; K204-D259 WeakPolarHBondContact CE-OD2 3.42Å; K204-D259 IonicContact NZ-OD2 3.95Å; S243-D259 WeakPolarHBondContact CB-OD1 3.38Å; S243-D259 PolarHBondContact OG-OD1 2.9Å; D259-T261 HydrophobicContact CB-CG2 3.95Å; D259-T261 PolarHBondContact O-N 3.41Å; D259-S264 WeakPolarHBondContact O-CB 3.49Å; D259-S264 PolarHBondContact O-OG 3.32Å
260R96.1Very high96.2Very high4 Ų419.5 Ų19.52%0.01511%0.113CC..SBendtrans-78.363.2172.7-64.7-163.169.7-119.6-3.6111.8D183 Y185 V199 S201 L208 L209 N210 N221D183-R260 IonicContact OD1-NE 3.26Å; D183-R260 IonicContact OD2-CZ 2.84Å; D183-R260 VanDerWaalsContact OD2-CZ 3.26Å; D183-R260 IonicContact OD2-NE 2.73Å; D183-R260 PolarHBondContact OD2-NE 2.81Å; D183-R260 IonicContact OD2-NH2 3.48Å; D183-R260 PolarHBondContact OD2-NH2 2.87Å; Y185-R260 HydrophobicContact CD2-CG 3.43Å; Y185-R260 VanDerWaalsContact CD2-CG 3.43Å; Y185-R260 HydrophobicContact CE2-CG 3.77Å; Y185-R260 HydrophobicContact CG-CG 4.12Å; V199-R260 HydrophobicContact CG1-CG 3.92Å; S201-R260 PolarHBondContact OG-N 3.04Å; L208-R260 CarbonylContact C-O 3.55Å; L208-R260 HydrophobicContact CD1-CB 4.43Å; L208-R260 VanDerWaalsContact CD1-O 3.28Å; L208-R260 WeakPolarHBondContact CD1-O 3.44Å; L209-R260 HydrophobicContact CB-CB 4.44Å; L209-R260 WeakPolarHBondContact CB-O 3.41Å; L209-R260 WeakPolarHBondContact CG-O 3.33Å; L209-R260 PolarHBondContact N-O 3.01Å; N210-R260 PolarHBondContact O-NH1 3.36Å; N210-R260 PolarHBondContact O-NH2 3.47Å; N221-R260 WeakPolarHBondContact OD1-CD 2.98Å; N221-R260 PolarHBondContact OD1-NH1 3.39Å
261T95.7Very high96.4Very high0 Ų018.1 Ų18.10%010%0.099CC..BIsolated β-bridgetrans-119.2158.6179.268.30000112.2K207 L208 D259 A263 S264 K265K207-T261 WeakPolarHBondContact O-CA 3.31Å; L208-T261 HydrophobicContact CD1-CG2 4.2Å; D259-T261 HydrophobicContact CB-CG2 3.95Å; D259-T261 PolarHBondContact O-N 3.41Å; T261-A263 PolarHBondContact O-N 3.13Å; T261-S264 PolarHBondContact O-N 2.83Å; T261-S264 PolarHBondContact OG1-N 3.34Å; T261-S264 PolarHBondContact OG1-OG 2.87Å; T261-S264 VanDerWaalsContact OG1-OG 3.08Å; T261-K265 PolarHBondContact O-N 2.81Å
262E94.3Very high96.6Very high79 Ų7918 Ų1837%0.36910%0.097SC..Hα-helixtrans-57-37.4173.3-69.9-65.6169.500112.3K207 L209 K265K207-E262 HydrophobicContact CB-CG 4.3Å; K207-E262 PolarHBondContact O-N 2.88Å; L209-E262 HydrophobicContact CD2-CG 4Å; L209-E262 WeakPolarHBondContact CD2-OE1 3.24Å; E262-K265 WeakPolarHBondContact O-CB 3.12Å; E262-K265 PolarHBondContact O-N 3.4Å; E262-K265 IonicContact OE1-NZ 2.78Å; E262-K265 WeakPolarHBondContact OE2-CD 3.49Å; E262-K265 IonicContact OE2-NZ 2.86Å; E262-K265 PolarHBondContact OE2-NZ 3.43Å
263A93.8Very high96.6Very high49 Ų4917.1 Ų17.141%0.4059%0.094SC..Hα-helixtrans-64.7-41.8176.800000112.3A206 T261 K265 M266A206-A263 HydrophobicContact CB-CB 3.6Å; T261-A263 PolarHBondContact O-N 3.13Å; A263-K265 PolarHBondContact O-N 3.14Å; A263-M266 PolarHBondContact O-N 3.18Å
264S95.5Very high96.5Very high11 Ų1117.6 Ų17.68%0.07710%0.096CC..Hα-helixtrans-67-18.4-179.4-64.10000114K176 D259 T261 M266K176-S264 PolarHBondContact NZ-O 3.35Å; D259-S264 WeakPolarHBondContact O-CB 3.49Å; D259-S264 PolarHBondContact O-OG 3.32Å; T261-S264 PolarHBondContact O-N 2.83Å; T261-S264 PolarHBondContact OG1-N 3.34Å; T261-S264 PolarHBondContact OG1-OG 2.87Å; T261-S264 VanDerWaalsContact OG1-OG 3.08Å; S264-M266 PolarHBondContact O-N 2.85Å
265K95.6Very high96.4Very high49 Ų4920.9 Ų20.921%0.21311%0.112CC..Hα-helixtrans-64.3-34.7170.8-68.8169.653.5-167.60111.5K176 S181 T182 L209 T261 E262 A263K176-K265 PolarHBondContact NZ-O 2.76Å; S181-K265 CarbonylContact C-O 3.58Å; S181-K265 VanDerWaalsContact CA-O 3.31Å; S181-K265 WeakPolarHBondContact CA-O 3.39Å; S181-K265 WeakPolarHBondContact O-CE 3.23Å; T182-K265 PolarHBondContact N-O 2.68Å; L209-K265 HydrophobicContact CD1-CD 4.09Å; L209-K265 HydrophobicContact CD1-CG 4.37Å; L209-K265 HydrophobicContact CD2-CD 4.17Å; T261-K265 PolarHBondContact O-N 2.81Å; E262-K265 WeakPolarHBondContact O-CB 3.12Å; E262-K265 PolarHBondContact O-N 3.4Å; E262-K265 IonicContact OE1-NZ 2.78Å; E262-K265 WeakPolarHBondContact OE2-CD 3.49Å; E262-K265 IonicContact OE2-NZ 2.86Å; E262-K265 PolarHBondContact OE2-NZ 3.43Å; A263-K265 PolarHBondContact O-N 3.14Å
266M95.3Very high96.2Very high106 Ų10623.5 Ų23.552%0.52212%0.124SC..THydrogen-bonded Turntrans-89.80-169.4-54.7-52.9-62.800114.6Q178 S181 A263 S264Q178-M266 WeakPolarHBondContact CB-O 3.45Å; S181-M266 PolarHBondContact OG-SD 2.8Å; S181-M266 VanDerWaalsContact OG-SD 3.34Å; A263-M266 PolarHBondContact O-N 3.18Å; S264-M266 PolarHBondContact O-N 2.85Å
267V95.4Very high96.1Very high21 Ų2127 Ų2713%0.12715%0.149CC..SBendtrans-121.9164.7178.9-61.80000111.2K176K176-V267 PolarHBondContact NZ-O 3.03Å
268G96.3Very high96Very high1 Ų131.4 Ų31.41%0.0117%0.172CC..  trans-57.7145.416800000111.5S57 Q119 K176S57-G268 WeakPolarHBondContact CA-O 3.28Å; S57-G268 PolarHBondContact OG-O 2.94Å; Q119-G268 CarbonylContact O-C 3.6Å; Q119-G268 WeakPolarHBondContact O-CA 3.41Å; K176-G268 CarbonylContact O-C 2.84Å; K176-G268 VanDerWaalsContact O-CA 3.27Å; K176-G268 WeakPolarHBondContact O-CA 3.42Å
269A97.6Very high95.8Very high0 Ų032.6 Ų32.60%018%0.179CC..EExtended strand (participates in β ladder)trans-146.7154.9177.800000112.3S175 K176 I184 N257 A258S175-A269 CarbonylContact C-O 3.58Å; S175-A269 WeakPolarHBondContact CA-O 3.48Å; K176-A269 HydrophobicContact CD-CB 4.38Å; K176-A269 HydrophobicContact CG-CB 3.98Å; K176-A269 PolarHBondContact N-O 2.76Å; K176-A269 PolarHBondContact O-N 2.74Å; I184-A269 HydrophobicContact CD1-CB 4.15Å; N257-A269 WeakPolarHBondContact OD1-CA 3.23Å; A258-A269 HydrophobicContact CB-CB 3.62Å
270G98.1Very high95.8Very high0 Ų032.2 Ų32.20%018%0.177CC..EExtended strand (participates in β ladder)trans-138.6146-177.600000112.7Q119 V174 S256 N257Q119-G270 VanDerWaalsContact CD-CA 3.42Å; V174-G270 CarbonylContact O-C 3.59Å; V174-G270 WeakPolarHBondContact O-CA 2.9Å; S256-G270 WeakPolarHBondContact CA-O 3.23Å; S256-G270 PolarHBondContact OG-O 3.27Å; S256-G270 VanDerWaalsContact OG-O 3.05Å; N257-G270 PolarHBondContact N-O 2.86Å; N257-G270 PolarHBondContact ND2-N 3.13Å; N257-G270 PolarHBondContact OD1-N 2.94Å; N257-G270 PolarHBondContact OD1-O 2.9Å; N257-G270 VanDerWaalsContact OD1-O 3.13Å
271V98.5Very high95.8Very high1 Ų138.8 Ų38.81%0.00621%0.205CC..EExtended strand (participates in β ladder)trans-136.1130.1173.9-179.70000108.4F173 V174 I184 L189 C254 A255F173-V271 CarbonylContact C-O 3.38Å; F173-V271 WeakPolarHBondContact CA-O 3.48Å; V174-V271 HydrophobicContact CB-CB 4.41Å; V174-V271 PolarHBondContact N-O 3.17Å; V174-V271 PolarHBondContact O-N 3.18Å; I184-V271 HydrophobicContact CD1-CG2 3.91Å; I184-V271 HydrophobicContact CG1-CG2 4.24Å; I184-V271 HydrophobicContact CG2-CG2 4.05Å; L189-V271 HydrophobicContact CD1-CG1 4.1Å; L189-V271 HydrophobicContact CD2-CG1 3.86Å; L189-V271 HydrophobicContact CD2-CG2 4.35Å; C254-V271 HydrophobicContact CB-CG1 3.57Å; A255-V271 CarbonylContact O-C 3.43Å; A255-V271 WeakPolarHBondContact O-CA 3.23Å
272L98.2Very high95.7Very high3 Ų343.7 Ų43.72%0.01623%0.231CC..EExtended strand (participates in β ladder)trans-112.2110.9169.5173.155.8000109.2Y73 L75 V100 V102 F171 F173 C254 A255Y73-L272 HydrophobicContact CD1-CD2 4.05Å; Y73-L272 HydrophobicContact CE1-CD2 3.78Å; L75-L272 HydrophobicContact CD1-CB 4.11Å; V100-L272 HydrophobicContact CB-CD2 4.15Å; V100-L272 HydrophobicContact CG1-CD2 3.61Å; V100-L272 HydrophobicContact CG1-CG 4.27Å; V102-L272 HydrophobicContact CG2-CD2 3.92Å; F171-L272 HydrophobicContact CB-CD1 4.31Å; F171-L272 HydrophobicContact CD1-CD1 4.21Å; F173-L272 HydrophobicContact CD1-CD1 4.13Å; F173-L272 HydrophobicContact CD2-CD1 3.81Å; F173-L272 HydrophobicContact CE1-CD1 3.89Å; F173-L272 HydrophobicContact CE1-CD2 4.31Å; F173-L272 HydrophobicContact CE2-CD1 3.51Å; F173-L272 HydrophobicContact CG-CD1 4.1Å; F173-L272 HydrophobicContact CZ-CD1 3.56Å; F173-L272 HydrophobicContact CZ-CD2 4.21Å; F173-L272 HydrophobicContact CZ-CG 4.46Å; C254-L272 CarbonylContact C-O 3.51Å; C254-L272 WeakPolarHBondContact CA-O 3.31Å; A255-L272 PolarHBondContact N-O 2.99Å; A255-L272 PolarHBondContact O-N 3.36Å
273C98.2Very high95.8Very high1 Ų140.1 Ų40.11%0.00721%0.214CC..EExtended strand (participates in β ladder)trans-98.7140.3176.2-60.20000112.3F171 R172 Y252 F253 C254F171-C273 CarbonylContact C-O 3.59Å; F171-C273 WeakPolarHBondContact CA-O 3.32Å; R172-C273 HydrophobicContact CB-CB 4.27Å; R172-C273 PolarHBondContact N-O 2.73Å; R172-C273 PolarHBondContact O-N 3.25Å; Y252-C273 HydrophobicContact CD1-CB 4.32Å; F253-C273 CarbonylContact O-C 3.51Å; F253-C273 WeakPolarHBondContact O-CA 3.03Å; C254-C273 HydrophobicContact CB-CB 4.08Å; C254-C273 WeakPolarHBondContact CB-SG 3.4Å; C254-C273 WeakPolarHBondContact SG-CB 3.33Å; C254-C273 CovalentContact SG-SG 2.04Å; C254-C273 PolarHBondContact SG-SG 3.46Å
274I96.7Very high95.9Very high10 Ų1040.1 Ų40.15%0.05120%0.204CC..EExtended strand (participates in β ladder)trans-113.8128.8168.5-175176.6000108.8V5 V169 F171 Y252 F253 Q276V5-I274 HydrophobicContact CG2-CG2 4.26Å; V169-I274 HydrophobicContact CG1-CD1 3.89Å; V169-I274 HydrophobicContact CG1-CG1 3.52Å; F171-I274 HydrophobicContact CD1-CB 4.13Å; F171-I274 HydrophobicContact CD1-CG1 4.27Å; F171-I274 HydrophobicContact CE1-CB 3.79Å; F171-I274 HydrophobicContact CE1-CD1 3.76Å; F171-I274 HydrophobicContact CE1-CG1 3.56Å; F171-I274 HydrophobicContact CZ-CD1 3.93Å; F171-I274 HydrophobicContact CZ-CG1 3.89Å; Y252-I274 WeakPolarHBondContact CA-O 2.85Å; F253-I274 HydrophobicContact CB-CG2 3.95Å; F253-I274 HydrophobicContact CD1-CG2 3.81Å; F253-I274 HydrophobicContact CG-CG2 4.39Å; F253-I274 PolarHBondContact N-O 3.01Å; F253-I274 PolarHBondContact O-N 3.5Å; I274-Q276 HydrophobicContact CD1-CB 3.99Å; I274-Q276 HydrophobicContact CG1-CB 3.94Å; I274-Q276 PolarHBondContact O-N 2.92Å
275Q95.9Very high96Very high70 Ų7046.7 Ų46.733%0.32723%0.231SC..EExtended strand (participates in β ladder)trans-90.882.3173-162.6-179.89.900109.7N170 G250 G251 Y252N170-Q275 HydrophobicContact CB-CB 4.11Å; N170-Q275 PolarHBondContact O-N 3.03Å; G250-Q275 PolarHBondContact O-NE2 2.97Å; G251-Q275 CarbonylContact O-C 3.49Å; G251-Q275 WeakPolarHBondContact O-CA 3.29Å; Y252-Q275 HydrophobicContact CD1-CB 3.88Å; Y252-Q275 HydrophobicContact CD1-CG 4.04Å; Y252-Q275 HydrophobicContact CD2-CG 4.36Å; Y252-Q275 HydrophobicContact CE1-CB 3.59Å; Y252-Q275 HydrophobicContact CE1-CG 3.7Å; Y252-Q275 HydrophobicContact CE2-CG 4.03Å; Y252-Q275 HydrophobicContact CG-CG 4.38Å; Y252-Q275 VanDerWaalsContact CZ-CD 3.44Å; Y252-Q275 PolarHBondContact OH-NE2 3.46Å; Y252-Q275 PolarHBondContact OH-OE1 3.03Å
276Q94.4Very high96Very high54 Ų5445 Ų4525%0.25222%0.224SC..  trans-138.2119.9179-155.8-70.5-23.700109.5G251 I274 D278 V279 A280G251-Q276 CarbonylContact O-C 3.56Å; G251-Q276 PolarHBondContact O-N 3.13Å; I274-Q276 HydrophobicContact CD1-CB 3.99Å; I274-Q276 HydrophobicContact CG1-CB 3.94Å; I274-Q276 PolarHBondContact O-N 2.92Å; Q276-D278 PolarHBondContact NE2-OD2 3.09Å; Q276-D278 PolarHBondContact O-N 2.91Å; Q276-V279 HydrophobicContact CB-CG2 4.36Å; Q276-A280 WeakPolarHBondContact O-CB 3.22Å; Q276-A280 PolarHBondContact O-N 3.48Å
277S94.8Very high96.1Very high77 Ų7739.9 Ų39.954%0.53820%0.199SC..Hα-helixtrans-66-34.1-168.5-67.50000114.3K281S277-K281 WeakPolarHBondContact O-CB 3.36Å; S277-K281 PolarHBondContact O-N 3.47Å
278D93.1Very high96.2Very high111 Ų11143 Ų4359%0.59422%0.215SC*.Hα-helixtrans-73.5-44.8-178-55.8-45.5000111.2Q276 K281 L282Q276-D278 PolarHBondContact NE2-OD2 3.09Å; Q276-D278 PolarHBondContact O-N 2.91Å; D278-K281 PolarHBondContact O-N 2.8Å; D278-L282 WeakPolarHBondContact O-CB 3.15Å; D278-L282 PolarHBondContact O-N 3.37Å
279V92.1Very high96.2Very high30 Ų3048.6 Ų48.618%0.18224%0.239CC..Hα-helixtrans-59-49.6172.6-179.70000109.3V5 F253 Q276 K281 L282 F283V5-V279 HydrophobicContact CG2-CG1 4.31Å; F253-V279 HydrophobicContact CB-CB 4.44Å; F253-V279 HydrophobicContact CB-CG1 3.6Å; F253-V279 HydrophobicContact CD1-CG1 3.68Å; F253-V279 HydrophobicContact CD2-CG1 4.47Å; F253-V279 HydrophobicContact CG-CG1 3.64Å; Q276-V279 HydrophobicContact CB-CG2 4.36Å; V279-K281 VanDerWaalsContact C-N 3.3Å; V279-K281 PolarHBondContact O-N 2.95Å; V279-L282 WeakPolarHBondContact O-CB 3.38Å; V279-L282 PolarHBondContact O-N 3.3Å; V279-F283 HydrophobicContact CG1-CD2 3.95Å; V279-F283 HydrophobicContact CG1-CE2 4.04Å; V279-F283 WeakPolarHBondContact O-CD2 2.79Å; V279-F283 PolarHBondContact O-N 2.82Å
280A96.3Very high96.1Very high0 Ų048.7 Ų48.70%024%0.24CC..Hα-helixtrans-62.7-36.3177.800000112.6V246 G251 Q276 R284V246-A280 HydrophobicContact CG2-CB 4.03Å; V246-A280 VanDerWaalsContact CG2-O 3.28Å; V246-A280 WeakPolarHBondContact CG2-O 3.31Å; G251-A280 VanDerWaalsContact C-CB 3.45Å; Q276-A280 WeakPolarHBondContact O-CB 3.22Å; Q276-A280 PolarHBondContact O-N 3.48Å; A280-R284 WeakPolarHBondContact O-CB 3.45Å; A280-R284 VanDerWaalsContact O-CG 3.28Å; A280-R284 WeakPolarHBondContact O-CG 3.47Å; A280-R284 PolarHBondContact O-N 2.88Å; A280-R284 PolarHBondContact O-NE 2.9Å
281K96.1Very high96Very high142 Ų14255 Ų5562%0.61727%0.267SS*.Hα-helixtrans-65.8-42.9175.4-174.8179.6179.3-177.60111.5S277 D278 V279 K285S277-K281 WeakPolarHBondContact O-CB 3.36Å; S277-K281 PolarHBondContact O-N 3.47Å; D278-K281 PolarHBondContact O-N 2.8Å; V279-K281 VanDerWaalsContact C-N 3.3Å; V279-K281 PolarHBondContact O-N 2.95Å; K281-K285 PolarHBondContact O-N 2.74Å; K281-K285 VanDerWaalsContact O-N 3.1Å
282L93.4Very high95.9Very high102 Ų10257 Ų5753%0.53428%0.278SS..Hα-helixtrans-59.6-55.9177.1179.162.6000111D278 V279 R284 K285 I286D278-L282 WeakPolarHBondContact O-CB 3.15Å; D278-L282 PolarHBondContact O-N 3.37Å; V279-L282 WeakPolarHBondContact O-CB 3.38Å; V279-L282 PolarHBondContact O-N 3.3Å; L282-R284 VanDerWaalsContact C-N 3.32Å; L282-R284 PolarHBondContact O-N 3.09Å; L282-K285 WeakPolarHBondContact O-CB 3.28Å; L282-K285 PolarHBondContact O-N 2.95Å; L282-I286 HydrophobicContact CG-CD1 4.39Å; L282-I286 WeakPolarHBondContact O-CG1 3.17Å; L282-I286 PolarHBondContact O-N 2.86Å; L282-I286 VanDerWaalsContact O-N 3.12Å
283F96Very high95.7Very high5 Ų559.6 Ų59.62%0.02229%0.289CS..Hα-helixtrans-66.3-31.2-178.1-82.2-95.5000113.3V5 Y7 L98 W244 V246 F253 V279 K285 I286 A287V5-F283 HydrophobicContact CG1-CE2 4.27Å; V5-F283 HydrophobicContact CG1-CZ 4.35Å; Y7-F283 AromaticContact CD2-CE1 3.39Å; Y7-F283 HydrophobicContact CD2-CE1 3.39Å; Y7-F283 AromaticContact CD2-CZ 3.39Å; Y7-F283 HydrophobicContact CD2-CZ 3.39Å; Y7-F283 HydrophobicContact CE2-CD1 4.41Å; Y7-F283 AromaticContact CE2-CE1 3.46Å; Y7-F283 HydrophobicContact CE2-CE1 3.46Å; Y7-F283 VanDerWaalsContact CE2-CE1 3.46Å; Y7-F283 AromaticContact CE2-CZ 3.97Å; Y7-F283 HydrophobicContact CE2-CZ 3.97Å; Y7-F283 HydrophobicContact CG-CZ 4.31Å; L98-F283 HydrophobicContact CD1-CZ 4.19Å; W244-F283 AromaticContact CD2-CD1 3.72Å; W244-F283 HydrophobicContact CD2-CD1 3.72Å; W244-F283 HydrophobicContact CD2-CE1 4.03Å; W244-F283 AromaticContact CE2-CD1 3.73Å; W244-F283 AromaticContact CE2-CE1 3.93Å; W244-F283 AromaticContact CE3-CD1 3.9Å; W244-F283 HydrophobicContact CE3-CD1 3.9Å; W244-F283 HydrophobicContact CG-CD1 4.28Å; W244-F283 HydrophobicContact CG-CE1 4.16Å; W244-F283 HydrophobicContact CH2-CD1 4.15Å; W244-F283 AromaticContact CZ2-CD1 3.96Å; W244-F283 HydrophobicContact CZ2-CD1 3.96Å; W244-F283 HydrophobicContact CZ2-CE1 4.47Å; W244-F283 HydrophobicContact CZ3-CB 4.42Å; W244-F283 HydrophobicContact CZ3-CD1 4.12Å; W244-F283 AromaticContact NE1-CE1 3.94Å; V246-F283 HydrophobicContact CB-CB 4.06Å; V246-F283 HydrophobicContact CG1-CB 4.33Å; V246-F283 HydrophobicContact CG2-CB 3.95Å; F253-F283 HydrophobicContact CD2-CB 3.94Å; F253-F283 AromaticContact CD2-CD1 3.81Å; F253-F283 HydrophobicContact CD2-CD1 3.81Å; F253-F283 AromaticContact CD2-CD2 3.64Å; F253-F283 HydrophobicContact CD2-CD2 3.64Å; F253-F283 HydrophobicContact CD2-CE1 4.13Å; F253-F283 HydrophobicContact CD2-CE2 4.01Å; F253-F283 AromaticContact CD2-CG 3.51Å; F253-F283 HydrophobicContact CD2-CG 3.51Å; F253-F283 HydrophobicContact CD2-CZ 4.23Å; F253-F283 HydrophobicContact CE1-CE2 4.28Å; F253-F283 HydrophobicContact CE1-CZ 4.23Å; F253-F283 HydrophobicContact CE2-CB 4.31Å; F253-F283 AromaticContact CE2-CD1 3.29Å; F253-F283 HydrophobicContact CE2-CD1 3.29Å; F253-F283 AromaticContact CE2-CD2 3.71Å; F253-F283 HydrophobicContact CE2-CD2 3.71Å; F253-F283 AromaticContact CE2-CE1 3.24Å; F253-F283 HydrophobicContact CE2-CE1 3.24Å; F253-F283 AromaticContact CE2-CE2 3.7Å; F253-F283 HydrophobicContact CE2-CE2 3.7Å; F253-F283 AromaticContact CE2-CG 3.5Å; F253-F283 HydrophobicContact CE2-CG 3.5Å; F253-F283 VanDerWaalsContact CE2-CG 3.5Å; F253-F283 AromaticContact CE2-CZ 3.45Å; F253-F283 HydrophobicContact CE2-CZ 3.45Å; F253-F283 VanDerWaalsContact CE2-CZ 3.45Å; F253-F283 HydrophobicContact CG-CD2 4.19Å; F253-F283 HydrophobicContact CG-CE2 4.43Å; F253-F283 HydrophobicContact CG-CG 4.46Å; F253-F283 HydrophobicContact CZ-CD1 4.13Å; F253-F283 HydrophobicContact CZ-CD2 4.3Å; F253-F283 AromaticContact CZ-CE1 3.61Å; F253-F283 HydrophobicContact CZ-CE1 3.61Å; F253-F283 AromaticContact CZ-CE2 3.83Å; F253-F283 HydrophobicContact CZ-CE2 3.83Å; F253-F283 HydrophobicContact CZ-CG 4.43Å; F253-F283 AromaticContact CZ-CZ 3.43Å; F253-F283 HydrophobicContact CZ-CZ 3.43Å; F253-F283 VanDerWaalsContact CZ-CZ 3.43Å; V279-F283 HydrophobicContact CG1-CD2 3.95Å; V279-F283 HydrophobicContact CG1-CE2 4.04Å; V279-F283 WeakPolarHBondContact O-CD2 2.79Å; V279-F283 PolarHBondContact O-N 2.82Å; F283-K285 VanDerWaalsContact C-N 3.35Å; F283-I286 PolarHBondContact O-N 3.42Å; F283-A287 WeakPolarHBondContact O-CB 3.49Å; F283-A287 PolarHBondContact O-N 2.91Å
284R97.2Very high95Very high48 Ų4862.1 Ų62.118%0.18132%0.316CS..Hα-helixtrans-62.9-40.4169.8-82.9-174.9-64.8-128.91.9112.6L198 V246 S247 K248 A280 L282 I286 A287 N288L198-R284 HydrophobicContact CD1-CG 4.45Å; V246-R284 HydrophobicContact CB-CG 4.49Å; V246-R284 HydrophobicContact CG1-CG 3.88Å; V246-R284 HydrophobicContact CG2-CG 3.8Å; S247-R284 VanDerWaalsContact O-CD 3.26Å; S247-R284 WeakPolarHBondContact O-CD 3.28Å; S247-R284 PolarHBondContact O-NH1 3.33Å; K248-R284 WeakPolarHBondContact O-CD 3.39Å; K248-R284 PolarHBondContact O-NH1 3.37Å; A280-R284 WeakPolarHBondContact O-CB 3.45Å; A280-R284 VanDerWaalsContact O-CG 3.28Å; A280-R284 WeakPolarHBondContact O-CG 3.47Å; A280-R284 PolarHBondContact O-N 2.88Å; A280-R284 PolarHBondContact O-NE 2.9Å; L282-R284 VanDerWaalsContact C-N 3.32Å; L282-R284 PolarHBondContact O-N 3.09Å; R284-I286 VanDerWaalsContact C-N 3.31Å; R284-A287 PolarHBondContact O-N 3.34Å; R284-N288 WeakPolarHBondContact O-CB 3.29Å; R284-N288 VanDerWaalsContact O-CG 3.24Å; R284-N288 PolarHBondContact O-N 3.47Å; R284-N288 PolarHBondContact O-ND2 3.39Å; R284-N288 VanDerWaalsContact O-ND2 3.1Å
285K96.3Very high94.3Very high150 Ų15064.9 Ų64.965%0.65234%0.336SS*.Hα-helixtrans-62-43.9177.4-174.3-175.8175.6-171.30110.2K281 L282 F283 K289K281-K285 PolarHBondContact O-N 2.74Å; K281-K285 VanDerWaalsContact O-N 3.1Å; L282-K285 WeakPolarHBondContact O-CB 3.28Å; L282-K285 PolarHBondContact O-N 2.95Å; F283-K285 VanDerWaalsContact C-N 3.35Å; K285-K289 WeakPolarHBondContact O-CB 3.24Å; K285-K289 PolarHBondContact O-N 3.27Å
286I95.9Very high92.6Very high12 Ų1267.5 Ų67.56%0.06236%0.362CS..Hα-helixtrans-58.4-54.9175.4-62175.3000110.3I228 I230 W244 L282 F283 R284 N288 K289 A290I228-I286 HydrophobicContact CB-CG2 3.61Å; I228-I286 HydrophobicContact CG2-CG2 3.75Å; I230-I286 HydrophobicContact CG1-CD1 4.49Å; W244-I286 HydrophobicContact CH2-CG2 4.47Å; W244-I286 HydrophobicContact CZ2-CG2 4.28Å; L282-I286 HydrophobicContact CG-CD1 4.39Å; L282-I286 WeakPolarHBondContact O-CG1 3.17Å; L282-I286 PolarHBondContact O-N 2.86Å; L282-I286 VanDerWaalsContact O-N 3.12Å; F283-I286 PolarHBondContact O-N 3.42Å; R284-I286 VanDerWaalsContact C-N 3.31Å; I286-N288 PolarHBondContact O-N 3.47Å; I286-K289 PolarHBondContact O-N 2.72Å; I286-A290 PolarHBondContact O-N 3.15Å
287A97.2Very high92.5Very high0 Ų068.2 Ų68.20%037%0.367CS..Hα-helixtrans-56.1-47.9179.800000113L198 V222 W244 V246 F283 R284 A290 K291L198-A287 HydrophobicContact CB-CB 4.16Å; L198-A287 HydrophobicContact CD1-CB 3.74Å; V222-A287 HydrophobicContact CG2-CB 3.5Å; W244-A287 HydrophobicContact CH2-CB 4.03Å; W244-A287 HydrophobicContact CZ3-CB 4.26Å; V246-A287 HydrophobicContact CG1-CB 4.47Å; F283-A287 WeakPolarHBondContact O-CB 3.49Å; F283-A287 PolarHBondContact O-N 2.91Å; R284-A287 PolarHBondContact O-N 3.34Å; A287-A290 PolarHBondContact O-N 3.17Å; A287-K291 PolarHBondContact O-N 2.97Å
288N96.9Very high92.4Very high87 Ų8767.7 Ų67.747%0.46536%0.358SS..Hα-helixtrans-68.5-37.1-178-71.6-33.5000112.1R284 I286 A290 K291R284-N288 WeakPolarHBondContact O-CB 3.29Å; R284-N288 VanDerWaalsContact O-CG 3.24Å; R284-N288 PolarHBondContact O-N 3.47Å; R284-N288 PolarHBondContact O-ND2 3.39Å; R284-N288 VanDerWaalsContact O-ND2 3.1Å; I286-N288 PolarHBondContact O-N 3.47Å; N288-A290 VanDerWaalsContact C-N 3.33Å; N288-K291 PolarHBondContact O-N 2.9Å; N288-K291 VanDerWaalsContact O-N 3.08Å
289K96.4Very high92.4Very high117 Ų11765.3 Ų65.351%0.50935%0.345SS..Hα-helixtrans-63.8-40.3175.6-179168.3172.1169.10111.4E229 K285 I286 K291E229-K289 HydrophobicContact CB-CD 4.4Å; E229-K289 IonicContact OE1-NZ 2.59Å; E229-K289 PolarHBondContact OE1-NZ 2.91Å; E229-K289 IonicContact OE2-NZ 2.92Å; E229-K289 PolarHBondContact OE2-NZ 3.3Å; K285-K289 WeakPolarHBondContact O-CB 3.24Å; K285-K289 PolarHBondContact O-N 3.27Å; I286-K289 PolarHBondContact O-N 2.72Å; K289-K291 PolarHBondContact O-N 3.45Å
290A96.5Very high92.4Very high2 Ų267.4 Ų67.42%0.01736%0.355CS..THydrogen-bonded Turntrans-73.2-2.7173.800000114V222 N226 I228 I286 A287 N288V222-A290 HydrophobicContact CG1-CB 3.61Å; N226-A290 HydrophobicContact CB-CB 4.41Å; N226-A290 VanDerWaalsContact CB-O 3.23Å; N226-A290 WeakPolarHBondContact CB-O 3.46Å; N226-A290 PolarHBondContact ND2-O 2.76Å; I228-A290 HydrophobicContact CG2-CB 3.89Å; I286-A290 PolarHBondContact O-N 3.15Å; A287-A290 PolarHBondContact O-N 3.17Å; N288-A290 VanDerWaalsContact C-N 3.33Å
291K96.9Very high92.2Very high134 Ų13471.6 Ų71.658%0.58338%0.377SS*.  trans63.7156.4-178.8-53175.1-178.6173.40113.7K223 A287 N288 K289K223-K291 HydrophobicContact CD-CB 3.9Å; K223-K291 PolarHBondContact N-O 3.32Å; A287-K291 PolarHBondContact O-N 2.97Å; N288-K291 PolarHBondContact O-N 2.9Å; N288-K291 VanDerWaalsContact O-N 3.08Å; K289-K291 PolarHBondContact O-N 3.45Å
292L96Very high91.9Very high42 Ų4266.9 Ų66.922%0.2236%0.361CS..BIsolated β-bridgetrans-107.9147.3-176.1-53.1178.3000111L198 N221 V222 K223L198-L292 HydrophobicContact CD1-CD1 4.48Å; L198-L292 HydrophobicContact CD1-CD2 4.3Å; L198-L292 HydrophobicContact CD2-CD1 3.46Å; L198-L292 VanDerWaalsContact CD2-CD1 3.46Å; L198-L292 HydrophobicContact CD2-CD2 3.81Å; L198-L292 HydrophobicContact CD2-CG 4.28Å; L198-L292 HydrophobicContact CG-CD2 4.43Å; N221-L292 CarbonylContact O-C 3.56Å; N221-L292 WeakPolarHBondContact O-CA 3.46Å; V222-L292 HydrophobicContact CG2-CD2 3.91Å; K223-L292 WeakPolarHBondContact CE-O 3.48Å
293Q93.7Very high91.8Very high57 Ų5764.4 Ų64.427%0.26635%0.348SS..PPolyproline II helixtrans-69.6126.7165.1-173.6-172.223.300108.2S211 N221S211-Q293 PolarHBondContact OG-O 2.76Å; N221-Q293 HydrophobicContact CB-CB 4.05Å; N221-Q293 PolarHBondContact ND2-OE1 3.4Å; N221-Q293 PolarHBondContact O-N 2.95Å
294G83.2Confident91.5Very high55 Ų5569 Ų6957%0.56737%0.373SS*.PPolyproline II helixtrans-59.1161.5175.700000112.6S296G294-S296 PolarHBondContact O-N 3.15Å
295C81.3Confident91Very high68 Ų6870.8 Ų70.846%0.45939%0.389SS..PPolyproline II helixtrans-65.5123.7168.7-63.70000109.3C213C213-C295 HydrophobicContact CB-CB 3.49Å; C213-C295 VanDerWaalsContact CB-CB 3.49Å; C213-C295 WeakPolarHBondContact CB-SG 3.29Å; C213-C295 WeakPolarHBondContact SG-CA 3.38Å; C213-C295 WeakPolarHBondContact SG-CB 3.3Å; C213-C295 CovalentContact SG-SG 2.02Å; C213-C295 PolarHBondContact SG-SG 3.47Å
296S61.6Low90.5Very high125 Ų12563.5 Ų63.587%0.87437%0.366SS*.  trans-90.70165.764.30000110.3N210 G294N210-S296 WeakPolarHBondContact CB-OG 3.14Å; N210-S296 PolarHBondContact ND2-OG 3.04Å; G294-S296 PolarHBondContact O-N 3.15Å

Retrieved 296 of 296 residues in 1555.8 ms (Link to these results)

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