A0A3Q0KRV9_SCHMA Loading...

ADP-ribosylation factor-like protein 2

AlphaFold DB , UniProt , Accession A0A3Q0KRV9, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 184 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
1M59.3Low71.6Confident181 Ų181100.1 Ų100.189%0.89251%0.507SS*.  01290-87.3-155.9-88.700108.2T5 K9M1-T5 HydrophobicContact SD-CG2 4.21Å; M1-K9 PolarHBondContact SD-NZ 3.25Å
2G80.5Confident71.4Confident41 Ų4197.7 Ų97.742%0.42349%0.492SS..  trans-79.8156.9-179.200000112.6F4 T5 I6G2-F4 PolarHBondContact O-N 3Å; G2-T5 WeakPolarHBondContact O-CB 3.44Å; G2-T5 PolarHBondContact O-N 3.18Å; G2-I6 PolarHBondContact O-N 3.48Å
3L78.6Confident71.3Confident126 Ų126104.2 Ų104.266%0.6652%0.515SS*.Hα-helixtrans-50.3-39.7174.3177.361.4000111.8T5 I6 L7L3-T5 VanDerWaalsContact C-N 3.33Å; L3-T5 PolarHBondContact O-N 2.89Å; L3-I6 WeakPolarHBondContact O-CB 3.46Å; L3-I6 PolarHBondContact O-N 3.01Å; L3-I6 VanDerWaalsContact O-N 3.09Å; L3-L7 HydrophobicContact CD1-CD1 4.38Å; L3-L7 HydrophobicContact CD1-CG 4.18Å; L3-L7 HydrophobicContact CG-CD1 4.07Å; L3-L7 HydrophobicContact CG-CG 4.32Å; L3-L7 WeakPolarHBondContact O-CG 3.4Å; L3-L7 PolarHBondContact O-N 3.37Å
4F73.1Confident71.7Confident142 Ų142104.8 Ų104.862%0.62352%0.516SS*.Hα-helixtrans-58.1-41.9177.2-172.6-105.6000113.3G2 I6 L7 K8G2-F4 PolarHBondContact O-N 3Å; F4-I6 VanDerWaalsContact C-N 3.34Å; F4-L7 PolarHBondContact O-N 3Å; F4-K8 HydrophobicContact CD1-CD 4.23Å; F4-K8 HydrophobicContact CE1-CD 3.76Å; F4-K8 HydrophobicContact CE1-CG 4.42Å; F4-K8 HydrophobicContact CZ-CD 4.21Å; F4-K8 PolarHBondContact O-N 3.48Å
5T71Confident72.7Confident56 Ų56104.5 Ų104.534%0.34451%0.511SS..Hα-helixtrans-67.2-36.9176.3-46.80000111.3M1 G2 L3 K9M1-T5 HydrophobicContact SD-CG2 4.21Å; G2-T5 WeakPolarHBondContact O-CB 3.44Å; G2-T5 PolarHBondContact O-N 3.18Å; L3-T5 VanDerWaalsContact C-N 3.33Å; L3-T5 PolarHBondContact O-N 2.89Å; T5-K9 HydrophobicContact CG2-CD 4.49Å; T5-K9 WeakPolarHBondContact O-CB 3.46Å; T5-K9 VanDerWaalsContact O-CG 3.31Å; T5-K9 WeakPolarHBondContact O-CG 3.31Å; T5-K9 PolarHBondContact O-N 3.09Å
6I76.6Confident73.9Confident81 Ų81101.3 Ų101.342%0.41549%0.494SS..Hα-helixtrans-66.2-47.8177.3-63.1170.5000110G2 L3 F4 K8 K9 L10G2-I6 PolarHBondContact O-N 3.48Å; L3-I6 WeakPolarHBondContact O-CB 3.46Å; L3-I6 PolarHBondContact O-N 3.01Å; L3-I6 VanDerWaalsContact O-N 3.09Å; F4-I6 VanDerWaalsContact C-N 3.34Å; I6-K8 PolarHBondContact O-N 3.31Å; I6-K9 PolarHBondContact O-N 2.9Å; I6-L10 HydrophobicContact CG2-CD1 4.02Å; I6-L10 HydrophobicContact CG2-CG 4.38Å; I6-L10 WeakPolarHBondContact O-CG 3.36Å; I6-L10 PolarHBondContact O-N 3.45Å
7L71.8Confident75.2Confident97 Ų9795.4 Ų95.451%0.50847%0.465SS..Hα-helixtrans-60.8-42.7177.8-67.8175.4000111.9L3 F4 L10 K11L3-L7 HydrophobicContact CD1-CD1 4.38Å; L3-L7 HydrophobicContact CD1-CG 4.18Å; L3-L7 HydrophobicContact CG-CD1 4.07Å; L3-L7 HydrophobicContact CG-CG 4.32Å; L3-L7 WeakPolarHBondContact O-CG 3.4Å; L3-L7 PolarHBondContact O-N 3.37Å; F4-L7 PolarHBondContact O-N 3Å; L7-L10 PolarHBondContact O-N 2.93Å; L7-K11 PolarHBondContact O-N 3.46Å
8K68.7Low76.4Confident129 Ų12992.4 Ų92.456%0.56145%0.449SS*.Hα-helixtrans-59.6-46.3173.3-81.4-170.9166.8-173.50112.2F4 I6 L10 K11 Q12F4-K8 HydrophobicContact CD1-CD 4.23Å; F4-K8 HydrophobicContact CE1-CD 3.76Å; F4-K8 HydrophobicContact CE1-CG 4.42Å; F4-K8 HydrophobicContact CZ-CD 4.21Å; F4-K8 PolarHBondContact O-N 3.48Å; I6-K8 PolarHBondContact O-N 3.31Å; K8-L10 VanDerWaalsContact C-N 3.32Å; K8-L10 PolarHBondContact O-N 2.98Å; K8-K11 PolarHBondContact O-N 2.85Å; K8-Q12 WeakPolarHBondContact O-CB 3.36Å; K8-Q12 PolarHBondContact O-N 3.19Å
9K69.3Low77.5Confident106 Ų10687.6 Ų87.646%0.46143%0.425SS..Hα-helixtrans-64.9-35177.8-75-178.1179-174.80112.7M1 T5 I6 K13M1-K9 PolarHBondContact SD-NZ 3.25Å; T5-K9 HydrophobicContact CG2-CD 4.49Å; T5-K9 WeakPolarHBondContact O-CB 3.46Å; T5-K9 VanDerWaalsContact O-CG 3.31Å; T5-K9 WeakPolarHBondContact O-CG 3.31Å; T5-K9 PolarHBondContact O-N 3.09Å; I6-K9 PolarHBondContact O-N 2.9Å; K9-K13 WeakPolarHBondContact O-CB 3.36Å; K9-K13 PolarHBondContact O-N 3.37Å
10L69.8Low78.6Confident78 Ų7883.2 Ų83.241%0.40840%0.404SS..Hα-helixtrans-65.9-51173.9-73.1172.1000110.7I6 L7 K8 Q12 K13 E14I6-L10 HydrophobicContact CG2-CD1 4.02Å; I6-L10 HydrophobicContact CG2-CG 4.38Å; I6-L10 WeakPolarHBondContact O-CG 3.36Å; I6-L10 PolarHBondContact O-N 3.45Å; L7-L10 PolarHBondContact O-N 2.93Å; K8-L10 VanDerWaalsContact C-N 3.32Å; K8-L10 PolarHBondContact O-N 2.98Å; L10-Q12 VanDerWaalsContact C-N 3.27Å; L10-Q12 PolarHBondContact O-N 3.34Å; L10-K13 CarbonylContact O-C 3.6Å; L10-K13 WeakPolarHBondContact O-CA 3.46Å; L10-K13 WeakPolarHBondContact O-CB 3.4Å; L10-K13 PolarHBondContact O-N 2.87Å; L10-E14 WeakPolarHBondContact O-CG 3.3Å; L10-E14 PolarHBondContact O-N 2.98Å
11K68.7Low79.6Confident64 Ų6479.2 Ų79.228%0.27838%0.384SS..Hα-helixtrans-57.7-40.3176-168.5176.4-179.41740112L7 K8 K13 E14 K15 E16 D85 F181L7-K11 PolarHBondContact O-N 3.46Å; K8-K11 PolarHBondContact O-N 2.85Å; K11-K13 VanDerWaalsContact C-N 3.34Å; K11-K13 PolarHBondContact O-N 3.28Å; K11-E14 PolarHBondContact O-N 2.8Å; K11-K15 PolarHBondContact O-N 3.41Å; K11-E16 WeakPolarHBondContact CE-O 3.45Å; K11-D85 IonicContact NZ-OD1 2.64Å; K11-D85 PolarHBondContact NZ-OD1 2.89Å; K11-D85 IonicContact NZ-OD2 2.89Å; K11-D85 PolarHBondContact NZ-OD2 2.64Å; K11-F181 HydrophobicContact CG-CE1 4.28Å
12Q69.4Low81.5Confident71 Ų7170.6 Ų70.633%0.33234%0.342SS..Hα-helixtrans-65-35.9175.5-167.1-178.618.200112.6K8 L10 F181 S183K8-Q12 WeakPolarHBondContact O-CB 3.36Å; K8-Q12 PolarHBondContact O-N 3.19Å; L10-Q12 VanDerWaalsContact C-N 3.27Å; L10-Q12 PolarHBondContact O-N 3.34Å; Q12-F181 HydrophobicContact CB-CD1 4.22Å; Q12-F181 HydrophobicContact CG-CD1 4.13Å; Q12-F181 PolarHBondContact NE2-O 2.99Å; Q12-S183 PolarHBondContact NE2-OG 3.32Å
13K70.2Confident82.3Confident182 Ų18268.7 Ų68.779%0.79132%0.322SS*.Hα-helixtrans-69.2-40.2173.2-98.9-173.9171.3-173.20112.5K9 L10 K11K9-K13 WeakPolarHBondContact O-CB 3.36Å; K9-K13 PolarHBondContact O-N 3.37Å; L10-K13 CarbonylContact O-C 3.6Å; L10-K13 WeakPolarHBondContact O-CA 3.46Å; L10-K13 WeakPolarHBondContact O-CB 3.4Å; L10-K13 PolarHBondContact O-N 2.87Å; K11-K13 VanDerWaalsContact C-N 3.34Å; K11-K13 PolarHBondContact O-N 3.28Å
14E76.4Confident83.3Confident113 Ų11363.1 Ų63.153%0.52829%0.293SS..Hα-helixtrans-77.6-22.4-175.3-70.6172.7173.100112.6L10 K11 E16L10-E14 WeakPolarHBondContact O-CG 3.3Å; L10-E14 PolarHBondContact O-N 2.98Å; K11-E14 PolarHBondContact O-N 2.8Å; E14-E16 HydrophobicContact CB-CG 4.08Å; E14-E16 PolarHBondContact O-N 3.49Å; E14-E16 VanDerWaalsContact O-N 3.14Å
15K87.4Confident84.5Confident101 Ų10158.6 Ų58.644%0.43928%0.275SS..THydrogen-bonded Turntrans49.837.6-177.5-66.1-172.7175.9-175.70111.9K11 G59 F60 K61K11-K15 PolarHBondContact O-N 3.41Å; K15-G59 WeakPolarHBondContact CD-O 3.33Å; K15-F60 HydrophobicContact CB-CD1 3.73Å; K15-F60 HydrophobicContact CB-CE1 4.1Å; K15-F60 HydrophobicContact CD-CE1 4.34Å; K15-F60 HydrophobicContact CG-CD1 4.4Å; K15-F60 HydrophobicContact CG-CE1 4.28Å; K15-F60 VanDerWaalsContact O-CA 3.29Å; K15-F60 WeakPolarHBondContact O-CA 3.49Å; K15-F60 WeakPolarHBondContact O-CB 3.17Å; K15-F60 WeakPolarHBondContact O-CD1 3.49Å; K15-K61 PolarHBondContact O-N 3.08Å
16E92.5Very high85.8Confident52 Ų5261.3 Ų61.324%0.24329%0.287CS..EExtended strand (participates in β ladder)trans-85.9131.9176.3-74.1-165179.400110.6K11 E14 K61 N63K11-E16 WeakPolarHBondContact CE-O 3.45Å; E14-E16 HydrophobicContact CB-CG 4.08Å; E14-E16 PolarHBondContact O-N 3.49Å; E14-E16 VanDerWaalsContact O-N 3.14Å; E16-K61 WeakPolarHBondContact CA-O 3.35Å; E16-K61 HydrophobicContact CG-CB 4.11Å; E16-K61 HydrophobicContact CG-CD 4.11Å; E16-K61 HydrophobicContact CG-CG 4.34Å; E16-K61 WeakPolarHBondContact OE1-CD 3.31Å; E16-K61 WeakPolarHBondContact OE1-CE 3.48Å; E16-K61 IonicContact OE1-NZ 2.75Å; E16-K61 PolarHBondContact OE1-NZ 2.9Å; E16-N63 PolarHBondContact OE2-ND2 3.13Å
17V95.2Very high86.8Confident1 Ų157.5 Ų57.51%0.00627%0.268CS..EExtended strand (participates in β ladder)trans-120.8121.3177.8178.80000108.7V19 F60 K61 L62 N63 D85 L173 V176 F181V17-V19 HydrophobicContact CG1-CG2 3.89Å; V17-F60 HydrophobicContact CG2-CB 4.37Å; V17-F60 HydrophobicContact CG2-CD1 3.89Å; V17-F60 HydrophobicContact CG2-CG 4.36Å; V17-K61 PolarHBondContact N-O 3.38Å; V17-L62 HydrophobicContact CB-CG 4.49Å; V17-L62 WeakPolarHBondContact O-CA 3.45Å; V17-N63 PolarHBondContact O-N 3.34Å; V17-D85 HydrophobicContact CG1-CB 4.03Å; V17-L173 HydrophobicContact CB-CD2 4.27Å; V17-L173 HydrophobicContact CG1-CD2 4.29Å; V17-L173 HydrophobicContact CG2-CD2 3.95Å; V17-V176 HydrophobicContact CG1-CG1 3.99Å; V17-V176 HydrophobicContact CG1-CG2 4.47Å; V17-V176 HydrophobicContact CG2-CG1 4Å; V17-F181 HydrophobicContact CG2-CE2 4.07Å; V17-F181 HydrophobicContact CG2-CZ 4.42Å
18R96.5Very high88.1Confident43 Ų4353.5 Ų53.516%0.16225%0.25CS..EExtended strand (participates in β ladder)trans-87.4116.8172.7-174.4-174.7176.889.85.7109.7W65 Y80 E82 T83 D85 A86R18-W65 VanDerWaalsContact CZ-NE1 3.33Å; R18-W65 VanDerWaalsContact NH1-NE1 3.11Å; R18-W65 VanDerWaalsContact NH2-CD2 3.27Å; R18-Y80 PolarHBondContact NH2-O 2.99Å; R18-E82 PolarHBondContact NE-O 2.94Å; R18-T83 VanDerWaalsContact CD-O 3.27Å; R18-T83 WeakPolarHBondContact CD-O 3.41Å; R18-T83 WeakPolarHBondContact CD-OG1 3.28Å; R18-D85 PolarHBondContact N-OD2 3.31Å; R18-D85 PolarHBondContact O-N 3.35Å; R18-A86 PolarHBondContact O-N 3.12Å
19V98.6Very high89.5Confident0 Ų047.9 Ų47.90%023%0.226CC..EExtended strand (participates in β ladder)trans-111.2126.2178.7-1760000109.1V17 I21 L62 N63 I64 W65 A86 I88 L172V17-V19 HydrophobicContact CG1-CG2 3.89Å; V19-I21 HydrophobicContact CG1-CG1 4.34Å; V19-L62 HydrophobicContact CG2-CD2 4.34Å; V19-L62 HydrophobicContact CG2-CG 4.5Å; V19-N63 PolarHBondContact N-O 2.97Å; V19-I64 HydrophobicContact CB-CG1 4.25Å; V19-I64 CarbonylContact O-C 3.58Å; V19-I64 WeakPolarHBondContact O-CA 3.31Å; V19-W65 PolarHBondContact O-N 2.94Å; V19-A86 WeakPolarHBondContact CA-O 3.46Å; V19-I88 HydrophobicContact CG1-CD1 3.56Å; V19-I88 HydrophobicContact CG1-CG1 3.69Å; V19-L172 HydrophobicContact CG2-CD2 4.29Å
20L98.8Very high90.9Very high0 Ų044.2 Ų44.20%021%0.212CC..EExtended strand (participates in β ladder)trans-104.4123.3174.1-179.459.2000109.3L22 W65 V67 F81 T84 A86 L87 I88 L115L20-L22 HydrophobicContact CD1-CD2 4.26Å; L20-L22 HydrophobicContact CD1-CG 4.36Å; L20-L22 HydrophobicContact CD2-CD1 3.84Å; L20-L22 HydrophobicContact CD2-CG 4.22Å; L20-L22 HydrophobicContact CG-CD1 4.12Å; L20-L22 HydrophobicContact CG-CD2 4.36Å; L20-L22 HydrophobicContact CG-CG 3.93Å; L20-W65 HydrophobicContact CD1-CB 3.84Å; L20-V67 HydrophobicContact CD1-CG2 3.72Å; L20-F81 HydrophobicContact CD2-CD1 3.75Å; L20-F81 HydrophobicContact CD2-CE1 4.25Å; L20-T84 HydrophobicContact CB-CG2 3.63Å; L20-A86 PolarHBondContact N-O 3.37Å; L20-L87 HydrophobicContact CB-CD1 4.49Å; L20-L87 HydrophobicContact CG-CD1 4.38Å; L20-L87 CarbonylContact O-C 3.46Å; L20-L87 WeakPolarHBondContact O-CA 3.47Å; L20-I88 PolarHBondContact O-N 2.83Å; L20-L115 HydrophobicContact CD2-CD2 4.44Å
21I98.9Very high92.3Very high0 Ų041.5 Ų41.50%020%0.199CC..EExtended strand (participates in β ladder)trans-104.6115.4177.3-50.5-165.2000109.5V19 K29 V33 I64 W65 V67 I88 V90V19-I21 HydrophobicContact CG1-CG1 4.34Å; I21-K29 HydrophobicContact CG2-CB 3.86Å; I21-K29 HydrophobicContact CG2-CD 4.02Å; I21-K29 HydrophobicContact CG2-CG 3.82Å; I21-V33 HydrophobicContact CD1-CG2 3.68Å; I21-I64 HydrophobicContact CD1-CG2 3.37Å; I21-I64 HydrophobicContact CG1-CG2 3.64Å; I21-W65 PolarHBondContact N-O 2.88Å; I21-V67 PolarHBondContact O-N 2.89Å; I21-I88 WeakPolarHBondContact CA-O 3.28Å; I21-I88 HydrophobicContact CB-CB 4.45Å; I21-I88 HydrophobicContact CD1-CD1 4.09Å; I21-I88 HydrophobicContact CG1-CB 4.06Å; I21-I88 HydrophobicContact CG1-CD1 4.19Å; I21-I88 HydrophobicContact CG1-CG1 4.47Å; I21-I88 HydrophobicContact CG2-CB 4.29Å; I21-I88 HydrophobicContact CG2-CG2 4.27Å; I21-V90 HydrophobicContact CG2-CG2 3.71Å
22L98.9Very high93.8Very high0 Ų038.5 Ų38.50%019%0.186CC..EExtended strand (participates in β ladder)trans-126170.9178.6-61.8177.9000111.2L20 K29 V67 W77 F81 L87 I88 W89 V90 L109L20-L22 HydrophobicContact CD1-CD2 4.26Å; L20-L22 HydrophobicContact CD1-CG 4.36Å; L20-L22 HydrophobicContact CD2-CD1 3.84Å; L20-L22 HydrophobicContact CD2-CG 4.22Å; L20-L22 HydrophobicContact CG-CD1 4.12Å; L20-L22 HydrophobicContact CG-CD2 4.36Å; L20-L22 HydrophobicContact CG-CG 3.93Å; L22-K29 VanDerWaalsContact C-CD 3.43Å; L22-V67 HydrophobicContact CD2-CB 3.74Å; L22-V67 HydrophobicContact CD2-CG1 4.23Å; L22-V67 HydrophobicContact CD2-CG2 4.13Å; L22-W77 HydrophobicContact CD1-CB 4.39Å; L22-W77 HydrophobicContact CD1-CD2 4.27Å; L22-W77 HydrophobicContact CD1-CE3 4.27Å; L22-W77 HydrophobicContact CD1-CG 4.39Å; L22-W77 HydrophobicContact CD2-CB 4.37Å; L22-W77 HydrophobicContact CD2-CD2 3.92Å; L22-W77 HydrophobicContact CD2-CG 3.82Å; L22-F81 HydrophobicContact CD1-CE1 3.99Å; L22-L87 HydrophobicContact CB-CD1 4.09Å; L22-L87 HydrophobicContact CD1-CD1 3.86Å; L22-L87 HydrophobicContact CG-CD1 4Å; L22-I88 PolarHBondContact N-O 3.21Å; L22-W89 HydrophobicContact CB-CE3 3.76Å; L22-W89 HydrophobicContact CB-CZ3 3.74Å; L22-W89 WeakPolarHBondContact O-CA 3.34Å; L22-V90 PolarHBondContact O-N 3.02Å; L22-L109 HydrophobicContact CB-CD1 4.28Å; L22-L109 HydrophobicContact CD1-CD1 3.66Å; L22-L109 HydrophobicContact CD1-CD2 3.87Å; L22-L109 HydrophobicContact CD1-CG 4.44Å
23G98.8Very high95.1Very high0 Ų035.3 Ų35.30%017%0.172CC..  trans142.4163.5-172.600000110.3K29 G69 W77 W89G23-K29 PolarHBondContact O-NZ 3.19Å; G23-G69 WeakPolarHBondContact O-CA 3.41Å; G23-W77 WeakPolarHBondContact O-CZ2 3.41Å; G23-W89 VanDerWaalsContact CA-CZ3 3.5Å
24L98.8Very high96.5Very high9 Ų928.7 Ų28.75%0.04714%0.143CC..  trans-63161.7-179.7-45.6-173.3000111.5A27 K29 W89 R98 D101 C102 E105L24-A27 VanDerWaalsContact O-CB 3.25Å; L24-A27 WeakPolarHBondContact O-CB 3.23Å; L24-A27 PolarHBondContact O-N 2.9Å; L24-K29 PolarHBondContact O-NZ 3.14Å; L24-W89 HydrophobicContact CD2-CH2 4.5Å; L24-R98 HydrophobicContact CD1-CB 3.92Å; L24-D101 HydrophobicContact CD1-CB 4.3Å; L24-C102 HydrophobicContact CD1-CB 3.87Å; L24-C102 HydrophobicContact CG-CB 4.19Å; L24-E105 HydrophobicContact CD2-CB 4.32Å; L24-E105 HydrophobicContact CD2-CG 4.11Å
25D98.4Very high97.5Very high47 Ų4726.9 Ų26.925%0.25113%0.133SC..THydrogen-bonded Turntrans-55.7149.816955.4-75.7000111.2A27 G69 Q70 R74 R98D25-A27 PolarHBondContact O-N 2.99Å; D25-A27 VanDerWaalsContact O-N 3.11Å; D25-G69 PolarHBondContact N-O 2.88Å; D25-G69 VanDerWaalsContact N-O 3.11Å; D25-Q70 HydrophobicContact CB-CG 3.95Å; D25-R74 IonicContact OD1-NH2 2.8Å; D25-R98 VanDerWaalsContact CG-NH1 3.28Å; D25-R98 PolarHBondContact O-NH2 2.75Å; D25-R98 IonicContact OD1-NH1 3.84Å; D25-R98 PolarHBondContact OD1-NH1 3.28Å; D25-R98 IonicContact OD2-CZ 2.65Å; D25-R98 IonicContact OD2-NH1 3.89Å; D25-R98 PolarHBondContact OD2-NH1 3.25Å
26N98Very high97.9Very high113 Ų11324.2 Ų24.260%0.60412%0.121SC*.THydrogen-bonded Turntrans65.4-0.1-175.3-163.755000116.1G28 K126N26-G28 PolarHBondContact O-N 2.75Å; N26-K126 PolarHBondContact ND2-NZ 3.47Å; N26-K126 VanDerWaalsContact ND2-NZ 3.16Å; N26-K126 WeakPolarHBondContact O-CE 3.15Å; N26-K126 PolarHBondContact O-NZ 2.95Å
27A98.7Very high98Very high2 Ų224.2 Ų24.22%0.01712%0.123CC..SBendtrans-65.6-18.3178.600000114.7L24 D25 V90 N125L24-A27 VanDerWaalsContact O-CB 3.25Å; L24-A27 WeakPolarHBondContact O-CB 3.23Å; L24-A27 PolarHBondContact O-N 2.9Å; D25-A27 PolarHBondContact O-N 2.99Å; D25-A27 VanDerWaalsContact O-N 3.11Å; A27-V90 HydrophobicContact CB-CB 4.3Å; A27-V90 HydrophobicContact CB-CG1 4.04Å; A27-V90 WeakPolarHBondContact CB-O 3.5Å; A27-V90 WeakPolarHBondContact O-CG1 2.94Å; A27-N125 PolarHBondContact O-ND2 3.08Å
28G98.7Very high97.9Very high12 Ų1227.6 Ų27.612%0.12416%0.158CC..SBendtrans101.417.2176.700000115.7N26 T31 I32N26-G28 PolarHBondContact O-N 2.75Å; G28-T31 WeakPolarHBondContact O-CB 3.49Å; G28-T31 PolarHBondContact O-N 2.75Å; G28-I32 WeakPolarHBondContact O-CG1 3.27Å; G28-I32 PolarHBondContact O-N 3.33Å
29K98.8Very high97.9Very high12 Ų1229.2 Ų29.25%0.05217%0.168CC..Hα-helixtrans-53.4-56.6179.4-59.6-176.9-63.8-70.40113.2I21 L22 G23 L24 T31 I32 V33 D66 V67 V90I21-K29 HydrophobicContact CG2-CB 3.86Å; I21-K29 HydrophobicContact CG2-CD 4.02Å; I21-K29 HydrophobicContact CG2-CG 3.82Å; L22-K29 VanDerWaalsContact C-CD 3.43Å; G23-K29 PolarHBondContact O-NZ 3.19Å; L24-K29 PolarHBondContact O-NZ 3.14Å; K29-T31 VanDerWaalsContact C-N 3.27Å; K29-T31 PolarHBondContact O-N 2.99Å; K29-I32 WeakPolarHBondContact O-CB 3.29Å; K29-I32 PolarHBondContact O-N 3.49Å; K29-I32 VanDerWaalsContact O-N 3.08Å; K29-V33 PolarHBondContact O-N 3.28Å; K29-V33 VanDerWaalsContact O-N 3.09Å; K29-D66 VanDerWaalsContact CB-OD1 3.25Å; K29-D66 WeakPolarHBondContact CB-OD1 3.3Å; K29-V67 WeakPolarHBondContact CE-O 3.4Å; K29-V90 HydrophobicContact CG-CB 3.83Å; K29-V90 HydrophobicContact CG-CG1 4.44Å; K29-V90 HydrophobicContact CG-CG2 3.79Å
30T98.7Very high97.7Very high28 Ų2833.1 Ų33.117%0.17219%0.188CC..Hα-helixtrans-62.3-35.5178.7-46.90000112.1V33 K34 I44 T47 D66T30-V33 PolarHBondContact O-N 3.1Å; T30-K34 HydrophobicContact CG2-CD 4.37Å; T30-K34 WeakPolarHBondContact O-CB 3.32Å; T30-K34 WeakPolarHBondContact O-CG 3.27Å; T30-K34 PolarHBondContact O-N 2.91Å; T30-I44 HydrophobicContact CG2-CG2 4.44Å; T30-T47 PolarHBondContact OG1-OG1 2.54Å; T30-D66 WeakPolarHBondContact CA-OD2 3.12Å; T30-D66 WeakPolarHBondContact CB-OD2 3.38Å; T30-D66 PolarHBondContact OG1-OD2 3.06Å
31T98.8Very high97.6Very high22 Ų2234.9 Ų34.914%0.13520%0.197CC..Hα-helixtrans-62.7-42.1174.2-47.80000111.4G28 K29 K35 I41 A159G28-T31 WeakPolarHBondContact O-CB 3.49Å; G28-T31 PolarHBondContact O-N 2.75Å; K29-T31 VanDerWaalsContact C-N 3.27Å; K29-T31 PolarHBondContact O-N 2.99Å; T31-K35 VanDerWaalsContact O-CB 3.23Å; T31-K35 WeakPolarHBondContact O-CB 3.38Å; T31-K35 PolarHBondContact O-N 3.04Å; T31-I41 HydrophobicContact CG2-CB 4.08Å; T31-I41 HydrophobicContact CG2-CD1 4.24Å; T31-I41 HydrophobicContact CG2-CG2 3.99Å; T31-A159 HydrophobicContact CG2-CB 3.61Å
32I98.8Very high97.4Very high0 Ų042 Ų420%024%0.235CC..Hα-helixtrans-60.3-49175.3-69.9170.3000110.3G28 K29 K35 F36 V90 F123 A159 L165G28-I32 WeakPolarHBondContact O-CG1 3.27Å; G28-I32 PolarHBondContact O-N 3.33Å; K29-I32 WeakPolarHBondContact O-CB 3.29Å; K29-I32 PolarHBondContact O-N 3.49Å; K29-I32 VanDerWaalsContact O-N 3.08Å; I32-K35 WeakPolarHBondContact O-CB 3.35Å; I32-K35 PolarHBondContact O-N 3.25Å; I32-F36 HydrophobicContact CG2-CD2 3.83Å; I32-F36 HydrophobicContact CG2-CE2 3.31Å; I32-F36 HydrophobicContact CG2-CZ 4.05Å; I32-F36 VanDerWaalsContact O-CD2 3.32Å; I32-F36 WeakPolarHBondContact O-CD2 3.18Å; I32-F36 PolarHBondContact O-N 3.2Å; I32-V90 HydrophobicContact CD1-CG1 3.79Å; I32-V90 HydrophobicContact CD1-CG2 3.87Å; I32-F123 HydrophobicContact CD1-CD2 4.04Å; I32-A159 HydrophobicContact CG1-CB 3.53Å; I32-L165 HydrophobicContact CD1-CD2 4.33Å; I32-L165 HydrophobicContact CG1-CD2 3.98Å; I32-L165 HydrophobicContact CG2-CD1 4.5Å; I32-L165 HydrophobicContact CG2-CD2 4.15Å
33V98.4Very high97.1Very high5 Ų546 Ų463%0.0326%0.263CS..Hα-helixtrans-61.4-48.5-179.7179.70000111.4I21 K29 T30 K35 F36 N37 Q53 I64 D66I21-V33 HydrophobicContact CD1-CG2 3.68Å; K29-V33 PolarHBondContact O-N 3.28Å; K29-V33 VanDerWaalsContact O-N 3.09Å; T30-V33 PolarHBondContact O-N 3.1Å; V33-K35 VanDerWaalsContact C-N 3.28Å; V33-K35 PolarHBondContact O-N 3.13Å; V33-F36 WeakPolarHBondContact O-CB 3.36Å; V33-F36 PolarHBondContact O-N 3.32Å; V33-N37 PolarHBondContact O-N 2.88Å; V33-N37 VanDerWaalsContact O-N 3.11Å; V33-Q53 HydrophobicContact CG1-CB 3.72Å; V33-Q53 HydrophobicContact CG1-CG 3.49Å; V33-Q53 VanDerWaalsContact CG1-CG 3.49Å; V33-I64 HydrophobicContact CG2-CG2 3.92Å; V33-D66 HydrophobicContact CG2-CB 4.08Å
34K98Very high96.9Very high43 Ų4349.1 Ų49.119%0.18728%0.279CS..Hα-helixtrans-59.4-39.5175.7-78.2-178.3148.7-155.20112.3T30 F36 N37 G38 E39 D40 I41 S43 I44T30-K34 HydrophobicContact CG2-CD 4.37Å; T30-K34 WeakPolarHBondContact O-CB 3.32Å; T30-K34 WeakPolarHBondContact O-CG 3.27Å; T30-K34 PolarHBondContact O-N 2.91Å; K34-F36 VanDerWaalsContact C-N 3.35Å; K34-F36 PolarHBondContact O-N 2.91Å; K34-N37 CarbonylContact O-C 3.51Å; K34-N37 PolarHBondContact O-N 3.21Å; K34-G38 PolarHBondContact O-N 3.02Å; K34-G38 VanDerWaalsContact O-N 3.08Å; K34-E39 HydrophobicContact CB-CB 3.95Å; K34-E39 HydrophobicContact CG-CB 4.06Å; K34-E39 PolarHBondContact O-N 3.22Å; K34-D40 WeakPolarHBondContact CD-O 3.41Å; K34-D40 PolarHBondContact NZ-O 3.26Å; K34-I41 HydrophobicContact CB-CG2 3.77Å; K34-S43 PolarHBondContact NZ-O 2.89Å; K34-I44 HydrophobicContact CD-CD1 3.34Å
35K97.7Very high96.8Very high75 Ų7553.1 Ų53.133%0.32631%0.308SS..Hα-helixtrans-62.9-40.1177.1-168.471.3176.8-170.50111.8T31 I32 V33 N37 G38 A159 V160 L165T31-K35 VanDerWaalsContact O-CB 3.23Å; T31-K35 WeakPolarHBondContact O-CB 3.38Å; T31-K35 PolarHBondContact O-N 3.04Å; I32-K35 WeakPolarHBondContact O-CB 3.35Å; I32-K35 PolarHBondContact O-N 3.25Å; V33-K35 VanDerWaalsContact C-N 3.28Å; V33-K35 PolarHBondContact O-N 3.13Å; K35-N37 VanDerWaalsContact C-N 3.32Å; K35-N37 PolarHBondContact O-N 3.48Å; K35-G38 PolarHBondContact O-N 3.03Å; K35-A159 WeakPolarHBondContact CD-O 3.32Å; K35-A159 WeakPolarHBondContact CG-O 3.48Å; K35-V160 WeakPolarHBondContact CE-O 3.45Å; K35-V160 PolarHBondContact NZ-O 3.29Å; K35-L165 HydrophobicContact CB-CD1 4.05Å; K35-L165 HydrophobicContact CG-CD1 3.79Å
36F95.5Very high96.7Very high44 Ų4455 Ų5519%0.19332%0.323CS..Hα-helixtrans-62.9-38.4173.4-73.2-50.3000112.6I32 V33 K34 G38 L55 L165 L166 I169I32-F36 HydrophobicContact CG2-CD2 3.83Å; I32-F36 HydrophobicContact CG2-CE2 3.31Å; I32-F36 HydrophobicContact CG2-CZ 4.05Å; I32-F36 VanDerWaalsContact O-CD2 3.32Å; I32-F36 WeakPolarHBondContact O-CD2 3.18Å; I32-F36 PolarHBondContact O-N 3.2Å; V33-F36 WeakPolarHBondContact O-CB 3.36Å; V33-F36 PolarHBondContact O-N 3.32Å; K34-F36 VanDerWaalsContact C-N 3.35Å; K34-F36 PolarHBondContact O-N 2.91Å; F36-G38 VanDerWaalsContact C-N 3.26Å; F36-G38 PolarHBondContact O-N 3.1Å; F36-L55 HydrophobicContact CB-CD2 3.86Å; F36-L55 HydrophobicContact CD2-CD2 4.47Å; F36-L55 HydrophobicContact CG-CD2 4.25Å; F36-L165 HydrophobicContact CE1-CB 3.61Å; F36-L165 HydrophobicContact CZ-CB 3.72Å; F36-L166 HydrophobicContact CD1-CD2 4.36Å; F36-L166 HydrophobicContact CE1-CD2 4.19Å; F36-I169 HydrophobicContact CE1-CG1 3.82Å; F36-I169 HydrophobicContact CE2-CD1 4.07Å; F36-I169 HydrophobicContact CE2-CG1 3.88Å; F36-I169 HydrophobicContact CZ-CD1 3.93Å; F36-I169 HydrophobicContact CZ-CG1 3.27Å
37N94.4Very high96.6Very high53 Ų5351 Ų5128%0.28330%0.302SS..THydrogen-bonded Turntrans-80.6-2.2179.5-71.5-8.3000114V33 K34 K35 E39 Q53V33-N37 PolarHBondContact O-N 2.88Å; V33-N37 VanDerWaalsContact O-N 3.11Å; K34-N37 CarbonylContact O-C 3.51Å; K34-N37 PolarHBondContact O-N 3.21Å; K35-N37 VanDerWaalsContact C-N 3.32Å; K35-N37 PolarHBondContact O-N 3.48Å; N37-E39 HydrophobicContact CB-CG 3.76Å; N37-E39 VanDerWaalsContact CB-OE1 3.23Å; N37-E39 WeakPolarHBondContact CB-OE1 3.14Å; N37-E39 PolarHBondContact ND2-OE1 2.62Å; N37-E39 PolarHBondContact O-N 2.88Å; N37-Q53 PolarHBondContact ND2-OE1 3.17Å
38G94.4Very high96.4Very high71 Ų7157.9 Ų57.973%0.73234%0.338SS*.THydrogen-bonded Turntrans65.123.2-173.400000113.6K34 K35 F36K34-G38 PolarHBondContact O-N 3.02Å; K34-G38 VanDerWaalsContact O-N 3.08Å; K35-G38 PolarHBondContact O-N 3.03Å; F36-G38 VanDerWaalsContact C-N 3.26Å; F36-G38 PolarHBondContact O-N 3.1Å
39E95.7Very high96.3Very high78 Ų7858.6 Ų58.636%0.36435%0.346SS..  trans-82.2161.9179.8-69.2174.7-140.400112.3K34 N37 I41K34-E39 HydrophobicContact CB-CB 3.95Å; K34-E39 HydrophobicContact CG-CB 4.06Å; K34-E39 PolarHBondContact O-N 3.22Å; N37-E39 HydrophobicContact CB-CG 3.76Å; N37-E39 VanDerWaalsContact CB-OE1 3.23Å; N37-E39 WeakPolarHBondContact CB-OE1 3.14Å; N37-E39 PolarHBondContact ND2-OE1 2.62Å; N37-E39 PolarHBondContact O-N 2.88Å; E39-I41 PolarHBondContact O-N 3.11Å
40D95.7Very high96.2Very high82 Ų8262.4 Ų62.444%0.43936%0.362SS..  trans-66.6128.6174.2179.836.3000112.1K34 N42K34-D40 WeakPolarHBondContact CD-O 3.41Å; K34-D40 PolarHBondContact NZ-O 3.26Å; D40-N42 WeakPolarHBondContact OD1-CB 3.22Å; D40-N42 PolarHBondContact OD1-N 3.03Å; D40-N42 PolarHBondContact OD1-ND2 2.82Å
41I96.7Very high96.1Very high37 Ų3763 Ų6319%0.1937%0.368CS..  trans-1081.9-179.861.8166.9000113.5T31 K34 E39 S43 I44 V160T31-I41 HydrophobicContact CG2-CB 4.08Å; T31-I41 HydrophobicContact CG2-CD1 4.24Å; T31-I41 HydrophobicContact CG2-CG2 3.99Å; K34-I41 HydrophobicContact CB-CG2 3.77Å; E39-I41 PolarHBondContact O-N 3.11Å; I41-S43 VanDerWaalsContact C-N 3.28Å; I41-S43 PolarHBondContact O-N 3.05Å; I41-I44 WeakPolarHBondContact O-CG1 3.44Å; I41-V160 HydrophobicContact CD1-CB 4.47Å; I41-V160 HydrophobicContact CD1-CG1 4.34Å
42N94Very high96Very high149 Ų14965.3 Ų65.380%0.79738%0.379SS*.SBendtrans-70.9-24.5-179.2-68.1-53.1000113D40D40-N42 WeakPolarHBondContact OD1-CB 3.22Å; D40-N42 PolarHBondContact OD1-N 3.03Å; D40-N42 PolarHBondContact OD1-ND2 2.82Å
43S92.4Very high96Very high83 Ų8368.5 Ų68.558%0.5839%0.393SS*.  trans-122.698.4177.955.80000111K34 I41K34-S43 PolarHBondContact NZ-O 2.89Å; I41-S43 VanDerWaalsContact C-N 3.28Å; I41-S43 PolarHBondContact O-N 3.05Å
44I95.1Very high95.9Very high67 Ų6771.7 Ų71.734%0.34441%0.413SS..  trans-118.8124175.2-52.7-66.3000108.5T30 K34 I41T30-I44 HydrophobicContact CG2-CG2 4.44Å; K34-I44 HydrophobicContact CD-CD1 3.34Å; I41-I44 WeakPolarHBondContact O-CG1 3.44Å
45S95.2Very high95.7Very high92 Ų9271 Ų7164%0.64341%0.411SS*.  trans-108.8159.2171.9570000110.5T47S45-T47 PolarHBondContact O-N 2.89Å
46P97.2Very high95.5Very high88 Ų8875.3 Ų75.357%0.57143%0.433SS*.  trans-57.2125.6175-2534.6000111.9L48P46-L48 PolarHBondContact O-N 3.33Å
47T96.9Very high95.5Very high28 Ų2875.5 Ų75.517%0.17243%0.434CS..  trans-65.1122.2176.3-49.40000110.6T30 S45 G68T30-T47 PolarHBondContact OG1-OG1 2.54Å; S45-T47 PolarHBondContact O-N 2.89Å; T47-G68 WeakPolarHBondContact O-CA 3.47Å
48L94Very high95.4Very high146 Ų14677.2 Ų77.276%0.76444%0.441SS*.SBendtrans-94.7106.7172.3-60.7-178.9000108.7P46P46-L48 PolarHBondContact O-N 3.33Å
49G95Very high95.2Very high28 Ų2876.7 Ų76.729%0.28944%0.436SS..SBendtrans85-114.8-173.700000111.6G68G49-G68 PolarHBondContact O-N 2.96Å
50F97.5Very high95.1Very high91 Ų9173.9 Ų73.940%0.39942%0.423SS..EExtended strand (participates in β ladder)trans-149161-176.770-79.1000111.9I52 W65 D66 V67 Y80F50-I52 HydrophobicContact CD2-CD1 4.42Å; F50-I52 HydrophobicContact CD2-CG1 3.91Å; F50-I52 HydrophobicContact CE2-CD1 3.87Å; F50-I52 HydrophobicContact CE2-CG1 3.85Å; F50-W65 AromaticContact CD2-CE3 3.63Å; F50-W65 HydrophobicContact CD2-CE3 3.63Å; F50-W65 AromaticContact CD2-CZ3 3.67Å; F50-W65 HydrophobicContact CD2-CZ3 3.67Å; F50-W65 AromaticContact CE2-CE3 3.88Å; F50-W65 HydrophobicContact CE2-CE3 3.88Å; F50-W65 HydrophobicContact CE2-CH2 4.21Å; F50-W65 AromaticContact CE2-CZ3 3.4Å; F50-W65 HydrophobicContact CE2-CZ3 3.4Å; F50-W65 VanDerWaalsContact CE2-CZ3 3.4Å; F50-W65 HydrophobicContact CG-CE3 4.41Å; F50-W65 HydrophobicContact CZ-CZ3 4.05Å; F50-D66 CarbonylContact C-O 3.57Å; F50-D66 WeakPolarHBondContact CA-O 3.27Å; F50-V67 HydrophobicContact CB-CG2 4.04Å; F50-Y80 HydrophobicContact CB-CE1 4.08Å; F50-Y80 AromaticContact CD1-CE1 3.37Å; F50-Y80 HydrophobicContact CD1-CE1 3.37Å; F50-Y80 AromaticContact CD1-CZ 3.56Å; F50-Y80 WeakPolarHBondContact CD1-OH 3.11Å; F50-Y80 HydrophobicContact CD2-CE1 4.29Å; F50-Y80 AromaticContact CE1-CE1 3.78Å; F50-Y80 HydrophobicContact CE1-CE1 3.78Å; F50-Y80 HydrophobicContact CG-CD1 4.44Å; F50-Y80 AromaticContact CG-CE1 3.64Å; F50-Y80 HydrophobicContact CG-CE1 3.64Å; F50-Y80 AromaticContact CG-CZ 3.98Å; F50-Y80 HydrophobicContact CZ-CE1 4.41Å
51S97.1Very high95.1Very high40 Ų4073.5 Ų73.528%0.2842%0.417SS..EExtended strand (participates in β ladder)trans-128153.1164.771.40000109.9D66S51-D66 PolarHBondContact N-O 3.19Å; S51-D66 PolarHBondContact O-N 3Å
52I97.3Very high95.1Very high72 Ų7271.7 Ų71.737%0.36941%0.408SS..EExtended strand (participates in β ladder)trans-118.2128.6175.1-53.3170.2000107.8F50 I64 W65F50-I52 HydrophobicContact CD2-CD1 4.42Å; F50-I52 HydrophobicContact CD2-CG1 3.91Å; F50-I52 HydrophobicContact CE2-CD1 3.87Å; F50-I52 HydrophobicContact CE2-CG1 3.85Å; I52-I64 CarbonylContact C-O 3.5Å; I52-I64 VanDerWaalsContact CA-O 3.29Å; I52-I64 WeakPolarHBondContact CA-O 3.17Å; I52-W65 HydrophobicContact CD1-CD2 4.05Å; I52-W65 HydrophobicContact CD1-CE3 4.03Å; I52-W65 HydrophobicContact CD1-CH2 3.36Å; I52-W65 HydrophobicContact CD1-CZ2 3.32Å; I52-W65 HydrophobicContact CD1-CZ3 3.72Å; I52-W65 HydrophobicContact CG1-CD2 3.77Å; I52-W65 HydrophobicContact CG1-CE3 3.85Å; I52-W65 HydrophobicContact CG1-CG 4.38Å; I52-W65 HydrophobicContact CG1-CH2 4.13Å; I52-W65 HydrophobicContact CG1-CZ2 4.01Å; I52-W65 HydrophobicContact CG1-CZ3 4.04Å
53Q97.1Very high95.3Very high66 Ų6666 Ų6631%0.30838%0.378SS..EExtended strand (participates in β ladder)trans-121.7139171-66.7-64.1-15.200109.3V33 N37 I64V33-Q53 HydrophobicContact CG1-CB 3.72Å; V33-Q53 HydrophobicContact CG1-CG 3.49Å; V33-Q53 VanDerWaalsContact CG1-CG 3.49Å; N37-Q53 PolarHBondContact ND2-OE1 3.17Å; Q53-I64 PolarHBondContact N-O 2.78Å; Q53-I64 PolarHBondContact O-N 3.15Å
54T96.1Very high95.6Very high72 Ų7262.1 Ų62.144%0.44235%0.35SS..EExtended strand (participates in β ladder)trans-110.5126176.3-57.30000108.6K61 L62 N63T54-K61 HydrophobicContact CG2-CD 4.04Å; T54-K61 VanDerWaalsContact CG2-CE 3.43Å; T54-K61 HydrophobicContact CG2-CG 3.58Å; T54-L62 VanDerWaalsContact CA-O 3.31Å; T54-L62 WeakPolarHBondContact CA-O 3.37Å; T54-N63 PolarHBondContact OG1-OD1 3.49Å
55L94.4Very high95.7Very high28 Ų2860.8 Ų60.815%0.14734%0.341CS..EExtended strand (participates in β ladder)trans-130.4150.7174.769.781.9000111F36 H57 L62 I64F36-L55 HydrophobicContact CB-CD2 3.86Å; F36-L55 HydrophobicContact CD2-CD2 4.47Å; F36-L55 HydrophobicContact CG-CD2 4.25Å; L55-H57 HydrophobicContact CD1-CB 3.74Å; L55-L62 HydrophobicContact CD1-CB 3.9Å; L55-L62 HydrophobicContact CD1-CD1 4.06Å; L55-L62 HydrophobicContact CD1-CD2 3.97Å; L55-L62 HydrophobicContact CD1-CG 4.18Å; L55-L62 HydrophobicContact CG-CB 4Å; L55-L62 PolarHBondContact N-O 3.15Å; L55-L62 PolarHBondContact O-N 3.24Å; L55-I64 HydrophobicContact CD2-CD1 3.41Å; L55-I64 VanDerWaalsContact CD2-CD1 3.41Å; L55-I64 HydrophobicContact CG-CD1 4.02Å
56E94.2Very high95.9Very high167 Ų16756.4 Ų56.478%0.7831%0.31SS*.EExtended strand (participates in β ladder)trans-102.3127.6173.2-68.3-175.3-174.200109.6F60E56-F60 CarbonylContact C-O 3.59Å; E56-F60 WeakPolarHBondContact CA-O 3.49Å
57H95Very high95.9Very high47 Ų4752.4 Ų52.422%0.21828%0.284CS..EExtended strand (participates in β ladder)trans-151.4135.4178.4-170.656.5000111.5L55 G59 F60 L62 N170 L173L55-H57 HydrophobicContact CD1-CB 3.74Å; H57-G59 PolarHBondContact O-N 2.97Å; H57-G59 VanDerWaalsContact O-N 3.07Å; H57-F60 PolarHBondContact N-O 2.85Å; H57-F60 WeakPolarHBondContact O-CB 3.4Å; H57-F60 PolarHBondContact O-N 3.31Å; H57-L62 HydrophobicContact CB-CD1 4.23Å; H57-N170 PolarHBondContact NE2-OD1 3.14Å; H57-L173 HydrophobicContact CB-CD1 4.25Å
58M92.2Very high96Very high89 Ų8951.2 Ų51.244%0.43828%0.277SS..THydrogen-bonded Turntrans50.930-176.8-63.7-179.163.300114.6F60 N170 L173 K174M58-F60 VanDerWaalsContact C-N 3.26Å; M58-F60 HydrophobicContact CB-CD2 4.21Å; M58-F60 WeakPolarHBondContact O-CD2 3.37Å; M58-F60 PolarHBondContact O-N 3.34Å; M58-N170 HydrophobicContact SD-CB 4.23Å; M58-N170 PolarHBondContact SD-OD1 3.42Å; M58-L173 HydrophobicContact CB-CD1 4.3Å; M58-K174 HydrophobicContact CE-CG 4.32Å
59G90.7Very high96.2Very high61 Ų6144.4 Ų44.463%0.62924%0.242SC*.THydrogen-bonded Turntrans74.312.4-176.700000114.8K15 H57K15-G59 WeakPolarHBondContact CD-O 3.33Å; H57-G59 PolarHBondContact O-N 2.97Å; H57-G59 VanDerWaalsContact O-N 3.07Å
60F94.2Very high96.3Very high18 Ų1845.8 Ų45.88%0.07924%0.241CC..EExtended strand (participates in β ladder)trans-103.5148.3168.3-63.8-84.6000110K15 V17 E56 H57 M58 L62 L173 F181K15-F60 HydrophobicContact CB-CD1 3.73Å; K15-F60 HydrophobicContact CB-CE1 4.1Å; K15-F60 HydrophobicContact CD-CE1 4.34Å; K15-F60 HydrophobicContact CG-CD1 4.4Å; K15-F60 HydrophobicContact CG-CE1 4.28Å; K15-F60 VanDerWaalsContact O-CA 3.29Å; K15-F60 WeakPolarHBondContact O-CA 3.49Å; K15-F60 WeakPolarHBondContact O-CB 3.17Å; K15-F60 WeakPolarHBondContact O-CD1 3.49Å; V17-F60 HydrophobicContact CG2-CB 4.37Å; V17-F60 HydrophobicContact CG2-CD1 3.89Å; V17-F60 HydrophobicContact CG2-CG 4.36Å; E56-F60 CarbonylContact C-O 3.59Å; E56-F60 WeakPolarHBondContact CA-O 3.49Å; H57-F60 PolarHBondContact N-O 2.85Å; H57-F60 WeakPolarHBondContact O-CB 3.4Å; H57-F60 PolarHBondContact O-N 3.31Å; M58-F60 VanDerWaalsContact C-N 3.26Å; M58-F60 HydrophobicContact CB-CD2 4.21Å; M58-F60 WeakPolarHBondContact O-CD2 3.37Å; M58-F60 PolarHBondContact O-N 3.34Å; F60-L62 HydrophobicContact CB-CD1 3.71Å; F60-L173 HydrophobicContact CB-CD1 4.48Å; F60-L173 HydrophobicContact CB-CD2 4.11Å; F60-L173 HydrophobicContact CD2-CB 4.4Å; F60-L173 HydrophobicContact CD2-CD1 4.19Å; F60-L173 HydrophobicContact CD2-CD2 4.26Å; F60-L173 HydrophobicContact CG-CD2 4.15Å; F60-F181 HydrophobicContact CD1-CD2 4.39Å; F60-F181 AromaticContact CD1-CE2 3.92Å; F60-F181 HydrophobicContact CD1-CE2 3.92Å; F60-F181 AromaticContact CE1-CD2 3.5Å; F60-F181 HydrophobicContact CE1-CD2 3.5Å; F60-F181 AromaticContact CE1-CE2 3.47Å; F60-F181 HydrophobicContact CE1-CE2 3.47Å; F60-F181 VanDerWaalsContact CE1-CE2 3.47Å; F60-F181 HydrophobicContact CE1-CZ 4.46Å; F60-F181 HydrophobicContact CZ-CD2 4.26Å
61K95Very high96.3Very high74 Ų7449.3 Ų49.332%0.32226%0.257SS..EExtended strand (participates in β ladder)trans-100.7112.4168.3175.8179.4168.5-153.80108.6K15 E16 V17 T54K15-K61 PolarHBondContact O-N 3.08Å; E16-K61 WeakPolarHBondContact CA-O 3.35Å; E16-K61 HydrophobicContact CG-CB 4.11Å; E16-K61 HydrophobicContact CG-CD 4.11Å; E16-K61 HydrophobicContact CG-CG 4.34Å; E16-K61 WeakPolarHBondContact OE1-CD 3.31Å; E16-K61 WeakPolarHBondContact OE1-CE 3.48Å; E16-K61 IonicContact OE1-NZ 2.75Å; E16-K61 PolarHBondContact OE1-NZ 2.9Å; V17-K61 PolarHBondContact N-O 3.38Å; T54-K61 HydrophobicContact CG2-CD 4.04Å; T54-K61 VanDerWaalsContact CG2-CE 3.43Å; T54-K61 HydrophobicContact CG2-CG 3.58Å
62L96.8Very high96.3Very high0 Ų051.5 Ų51.50%027%0.272CS..EExtended strand (participates in β ladder)trans-95.7116-176.6-73.770.3000108.9V17 V19 T54 L55 H57 F60 I64 I169 L173V17-L62 HydrophobicContact CB-CG 4.49Å; V17-L62 WeakPolarHBondContact O-CA 3.45Å; V19-L62 HydrophobicContact CG2-CD2 4.34Å; V19-L62 HydrophobicContact CG2-CG 4.5Å; T54-L62 VanDerWaalsContact CA-O 3.31Å; T54-L62 WeakPolarHBondContact CA-O 3.37Å; L55-L62 HydrophobicContact CD1-CB 3.9Å; L55-L62 HydrophobicContact CD1-CD1 4.06Å; L55-L62 HydrophobicContact CD1-CD2 3.97Å; L55-L62 HydrophobicContact CD1-CG 4.18Å; L55-L62 HydrophobicContact CG-CB 4Å; L55-L62 PolarHBondContact N-O 3.15Å; L55-L62 PolarHBondContact O-N 3.24Å; H57-L62 HydrophobicContact CB-CD1 4.23Å; F60-L62 HydrophobicContact CB-CD1 3.71Å; L62-I64 HydrophobicContact CB-CG1 4.18Å; L62-I169 HydrophobicContact CD2-CG2 3.82Å; L62-L173 HydrophobicContact CD1-CD1 3.9Å; L62-L173 HydrophobicContact CD1-CD2 3.8Å; L62-L173 HydrophobicContact CD1-CG 4.42Å; L62-L173 HydrophobicContact CD2-CD1 4.16Å; L62-L173 HydrophobicContact CD2-CD2 3.94Å; L62-L173 HydrophobicContact CD2-CG 4.24Å; L62-L173 HydrophobicContact CG-CD2 3.92Å
63N97.1Very high96.3Very high29 Ų2949.9 Ų49.916%0.15526%0.264CS..EExtended strand (participates in β ladder)trans-93.797.7171.7-62.4-55.6000108.1E16 V17 V19 T54E16-N63 PolarHBondContact OE2-ND2 3.13Å; V17-N63 PolarHBondContact O-N 3.34Å; V19-N63 PolarHBondContact N-O 2.97Å; T54-N63 PolarHBondContact OG1-OD1 3.49Å
64I98.5Very high96.3Very high1 Ų147.6 Ų47.61%0.00525%0.252CS..EExtended strand (participates in β ladder)trans-93.1120.2-174.1-57.2-174.3000110.3V19 I21 V33 I52 Q53 L55 L62V19-I64 HydrophobicContact CB-CG1 4.25Å; V19-I64 CarbonylContact O-C 3.58Å; V19-I64 WeakPolarHBondContact O-CA 3.31Å; I21-I64 HydrophobicContact CD1-CG2 3.37Å; I21-I64 HydrophobicContact CG1-CG2 3.64Å; V33-I64 HydrophobicContact CG2-CG2 3.92Å; I52-I64 CarbonylContact C-O 3.5Å; I52-I64 VanDerWaalsContact CA-O 3.29Å; I52-I64 WeakPolarHBondContact CA-O 3.17Å; Q53-I64 PolarHBondContact N-O 2.78Å; Q53-I64 PolarHBondContact O-N 3.15Å; L55-I64 HydrophobicContact CD2-CD1 3.41Å; L55-I64 VanDerWaalsContact CD2-CD1 3.41Å; L55-I64 HydrophobicContact CG-CD1 4.02Å; L62-I64 HydrophobicContact CB-CG1 4.18Å
65W98.5Very high96.3Very high40 Ų4047.6 Ų47.615%0.15226%0.255CS..EExtended strand (participates in β ladder)trans-100.4102.7175.8-67.568.5000109.5R18 V19 L20 I21 F50 I52 Y80R18-W65 VanDerWaalsContact CZ-NE1 3.33Å; R18-W65 VanDerWaalsContact NH1-NE1 3.11Å; R18-W65 VanDerWaalsContact NH2-CD2 3.27Å; V19-W65 PolarHBondContact O-N 2.94Å; L20-W65 HydrophobicContact CD1-CB 3.84Å; I21-W65 PolarHBondContact N-O 2.88Å; F50-W65 AromaticContact CD2-CE3 3.63Å; F50-W65 HydrophobicContact CD2-CE3 3.63Å; F50-W65 AromaticContact CD2-CZ3 3.67Å; F50-W65 HydrophobicContact CD2-CZ3 3.67Å; F50-W65 AromaticContact CE2-CE3 3.88Å; F50-W65 HydrophobicContact CE2-CE3 3.88Å; F50-W65 HydrophobicContact CE2-CH2 4.21Å; F50-W65 AromaticContact CE2-CZ3 3.4Å; F50-W65 HydrophobicContact CE2-CZ3 3.4Å; F50-W65 VanDerWaalsContact CE2-CZ3 3.4Å; F50-W65 HydrophobicContact CG-CE3 4.41Å; F50-W65 HydrophobicContact CZ-CZ3 4.05Å; I52-W65 HydrophobicContact CD1-CD2 4.05Å; I52-W65 HydrophobicContact CD1-CE3 4.03Å; I52-W65 HydrophobicContact CD1-CH2 3.36Å; I52-W65 HydrophobicContact CD1-CZ2 3.32Å; I52-W65 HydrophobicContact CD1-CZ3 3.72Å; I52-W65 HydrophobicContact CG1-CD2 3.77Å; I52-W65 HydrophobicContact CG1-CE3 3.85Å; I52-W65 HydrophobicContact CG1-CG 4.38Å; I52-W65 HydrophobicContact CG1-CH2 4.13Å; I52-W65 HydrophobicContact CG1-CZ2 4.01Å; I52-W65 HydrophobicContact CG1-CZ3 4.04Å; W65-Y80 AromaticContact CE3-CD1 3.8Å; W65-Y80 HydrophobicContact CE3-CD1 3.8Å; W65-Y80 HydrophobicContact CE3-CE1 4.43Å; W65-Y80 AromaticContact CZ3-CD1 3.89Å; W65-Y80 HydrophobicContact CZ3-CD1 3.89Å; W65-Y80 HydrophobicContact CZ3-CE1 4.32Å
66D98.5Very high96.5Very high0 Ų052.2 Ų52.20%027%0.272CS..EExtended strand (participates in β ladder)trans-89.8118173174.136.5000109.8K29 T30 V33 F50 S51K29-D66 VanDerWaalsContact CB-OD1 3.25Å; K29-D66 WeakPolarHBondContact CB-OD1 3.3Å; T30-D66 WeakPolarHBondContact CA-OD2 3.12Å; T30-D66 WeakPolarHBondContact CB-OD2 3.38Å; T30-D66 PolarHBondContact OG1-OD2 3.06Å; V33-D66 HydrophobicContact CG2-CB 4.08Å; F50-D66 CarbonylContact C-O 3.57Å; F50-D66 WeakPolarHBondContact CA-O 3.27Å; S51-D66 PolarHBondContact N-O 3.19Å; S51-D66 PolarHBondContact O-N 3Å
67V98.6Very high96.7Very high4 Ų444.5 Ų44.52%0.02424%0.235CC..EExtended strand (participates in β ladder)trans-116.3140.5-173-175.10000111L20 I21 L22 K29 F50 G69 Y80L20-V67 HydrophobicContact CD1-CG2 3.72Å; I21-V67 PolarHBondContact O-N 2.89Å; L22-V67 HydrophobicContact CD2-CB 3.74Å; L22-V67 HydrophobicContact CD2-CG1 4.23Å; L22-V67 HydrophobicContact CD2-CG2 4.13Å; K29-V67 WeakPolarHBondContact CE-O 3.4Å; F50-V67 HydrophobicContact CB-CG2 4.04Å; V67-G69 PolarHBondContact O-N 3.21Å; V67-Y80 HydrophobicContact CB-CD2 4.48Å; V67-Y80 HydrophobicContact CG1-CD2 3.84Å; V67-Y80 HydrophobicContact CG1-CE2 3.59Å; V67-Y80 HydrophobicContact CG2-CD2 3.77Å; V67-Y80 HydrophobicContact CG2-CE2 4.13Å; V67-Y80 HydrophobicContact CG2-CG 4.08Å
68G98.2Very high96.8Very high2 Ų248.3 Ų48.32%0.02125%0.248CC..  trans-55.6133.5176.600000113T47 G49 W77T47-G68 WeakPolarHBondContact O-CA 3.47Å; G49-G68 PolarHBondContact O-N 2.96Å; G68-W77 PolarHBondContact O-NE1 2.9Å
69G98.1Very high97Very high3 Ų348.2 Ų48.23%0.03125%0.249CC..  trans-101.91.5-175.800000115.9G23 D25 V67 R74G23-G69 WeakPolarHBondContact O-CA 3.41Å; D25-G69 PolarHBondContact N-O 2.88Å; D25-G69 VanDerWaalsContact N-O 3.11Å; V67-G69 PolarHBondContact O-N 3.21Å; G69-R74 PolarHBondContact O-NE 3.11Å
70Q97.8Very high97.3Very high58 Ų5846.7 Ų46.727%0.27123%0.225SC..SBendtrans-61.6142.9-178.3-63.5179.976.200109.9D25 S72 L73 R74D25-Q70 HydrophobicContact CB-CG 3.95Å; Q70-S72 PolarHBondContact O-N 3.45Å; Q70-S72 VanDerWaalsContact O-N 3.09Å; Q70-L73 HydrophobicContact CB-CD1 4.22Å; Q70-L73 HydrophobicContact CB-CG 4.3Å; Q70-L73 WeakPolarHBondContact O-CA 3.4Å; Q70-L73 WeakPolarHBondContact O-CB 3.42Å; Q70-L73 PolarHBondContact O-N 3.07Å; Q70-R74 WeakPolarHBondContact O-CG 3.29Å; Q70-R74 PolarHBondContact O-N 2.78Å
71K97.7Very high97.5Very high165 Ų16546 Ų4672%0.71722%0.222SC*.THydrogen-bonded Turntrans-51.2-39.6-175.2-170.3170.4-176.5170.50113.7L73K71-L73 PolarHBondContact O-N 2.7Å
72S96.9Very high97.4Very high86 Ų8648 Ų4860%0.60123%0.232SC*.THydrogen-bonded Turntrans-67.7-18.3177.353.10000114.5Q70Q70-S72 PolarHBondContact O-N 3.45Å; Q70-S72 VanDerWaalsContact O-N 3.09Å
73L96.3Very high97Very high37 Ų3752.1 Ų52.119%0.19426%0.257CS..THydrogen-bonded Turntrans-99.5-17.9-177.3-62.5179.6000113.6Q70 K71 S75 Y76Q70-L73 HydrophobicContact CB-CD1 4.22Å; Q70-L73 HydrophobicContact CB-CG 4.3Å; Q70-L73 WeakPolarHBondContact O-CA 3.4Å; Q70-L73 WeakPolarHBondContact O-CB 3.42Å; Q70-L73 PolarHBondContact O-N 3.07Å; K71-L73 PolarHBondContact O-N 2.7Å; L73-S75 VanDerWaalsContact C-N 3.27Å; L73-S75 PolarHBondContact O-N 2.87Å; L73-Y76 WeakPolarHBondContact O-CB 3.24Å; L73-Y76 WeakPolarHBondContact O-CD2 3.38Å; L73-Y76 PolarHBondContact O-N 3.29Å
74R98Very high97Very high18 Ų1851.3 Ų51.37%0.06825%0.253CS..G310 helixtrans-62.7-30.6-171.6-55.2-173.4-167.5157.6-1.5113.7D25 G69 Q70 Y76 W77 D101D25-R74 IonicContact OD1-NH2 2.8Å; G69-R74 PolarHBondContact O-NE 3.11Å; Q70-R74 WeakPolarHBondContact O-CG 3.29Å; Q70-R74 PolarHBondContact O-N 2.78Å; R74-Y76 PolarHBondContact O-N 3.46Å; R74-Y76 VanDerWaalsContact O-N 3.13Å; R74-W77 HydrophobicContact CB-CD2 4.1Å; R74-W77 HydrophobicContact CB-CE3 4.29Å; R74-W77 HydrophobicContact CB-CH2 4.42Å; R74-W77 HydrophobicContact CB-CZ2 4.21Å; R74-W77 HydrophobicContact CB-CZ3 4.45Å; R74-W77 HydrophobicContact CG-CD2 4.47Å; R74-W77 HydrophobicContact CG-CH2 4Å; R74-W77 HydrophobicContact CG-CZ2 3.69Å; R74-W77 VanDerWaalsContact O-CB 3.3Å; R74-W77 WeakPolarHBondContact O-CB 3.42Å; R74-W77 VanDerWaalsContact O-CG 3.27Å; R74-W77 PolarHBondContact O-N 3.37Å; R74-D101 IonicContact CZ-OD2 2.77Å; R74-D101 VanDerWaalsContact NH1-CG 3.26Å; R74-D101 IonicContact NH1-OD1 3.13Å; R74-D101 PolarHBondContact NH1-OD1 3.46Å; R74-D101 VanDerWaalsContact NH1-OD1 3.08Å; R74-D101 IonicContact NH1-OD2 3.95Å; R74-D101 PolarHBondContact NH1-OD2 3.38Å; R74-D101 IonicContact NH2-OD2 2.66Å; R74-D101 PolarHBondContact NH2-OD2 3Å
75S96.5Very high96.8Very high73 Ų7352 Ų5251%0.5126%0.257SS..G310 helixtrans-63.3-16.8174.758.60000114L73 R78L73-S75 VanDerWaalsContact C-N 3.27Å; L73-S75 PolarHBondContact O-N 2.87Å; S75-R78 WeakPolarHBondContact O-CG 3.48Å; S75-R78 PolarHBondContact O-NE 3.08Å; S75-R78 VanDerWaalsContact O-NE 3.1Å
76Y97.1Very high96.8Very high124 Ų12450.1 Ų50.149%0.48625%0.25SC..G310 helixtrans-93.7-6.4176.6-58.7-82.1000113.3L73 R74 R78 N79 Y80L73-Y76 WeakPolarHBondContact O-CB 3.24Å; L73-Y76 WeakPolarHBondContact O-CD2 3.38Å; L73-Y76 PolarHBondContact O-N 3.29Å; R74-Y76 PolarHBondContact O-N 3.46Å; R74-Y76 VanDerWaalsContact O-N 3.13Å; Y76-R78 PolarHBondContact O-N 3.21Å; Y76-R78 VanDerWaalsContact O-N 3.15Å; Y76-N79 VanDerWaalsContact O-CB 3.31Å; Y76-N79 WeakPolarHBondContact O-CB 3.42Å; Y76-N79 PolarHBondContact O-N 3.02Å; Y76-Y80 WeakPolarHBondContact O-CE2 3.41Å
77W98.3Very high96.9Very high5 Ų550.3 Ų50.32%0.01925%0.251CS..G310 helixtrans-53.9-36.5176.5-71.2-8.2000112.1L22 G23 G68 R74 N79 Y80 F81 W89 E105 L109L22-W77 HydrophobicContact CD1-CB 4.39Å; L22-W77 HydrophobicContact CD1-CD2 4.27Å; L22-W77 HydrophobicContact CD1-CE3 4.27Å; L22-W77 HydrophobicContact CD1-CG 4.39Å; L22-W77 HydrophobicContact CD2-CB 4.37Å; L22-W77 HydrophobicContact CD2-CD2 3.92Å; L22-W77 HydrophobicContact CD2-CG 3.82Å; G23-W77 WeakPolarHBondContact O-CZ2 3.41Å; G68-W77 PolarHBondContact O-NE1 2.9Å; R74-W77 HydrophobicContact CB-CD2 4.1Å; R74-W77 HydrophobicContact CB-CE3 4.29Å; R74-W77 HydrophobicContact CB-CH2 4.42Å; R74-W77 HydrophobicContact CB-CZ2 4.21Å; R74-W77 HydrophobicContact CB-CZ3 4.45Å; R74-W77 HydrophobicContact CG-CD2 4.47Å; R74-W77 HydrophobicContact CG-CH2 4Å; R74-W77 HydrophobicContact CG-CZ2 3.69Å; R74-W77 VanDerWaalsContact O-CB 3.3Å; R74-W77 WeakPolarHBondContact O-CB 3.42Å; R74-W77 VanDerWaalsContact O-CG 3.27Å; R74-W77 PolarHBondContact O-N 3.37Å; W77-N79 PolarHBondContact O-N 3.42Å; W77-Y80 WeakPolarHBondContact O-CD2 3.36Å; W77-Y80 PolarHBondContact O-N 2.88Å; W77-F81 HydrophobicContact CB-CE1 3.83Å; W77-F81 HydrophobicContact CB-CZ 3.93Å; W77-F81 VanDerWaalsContact O-CD1 3.28Å; W77-F81 WeakPolarHBondContact O-CD1 3.37Å; W77-F81 WeakPolarHBondContact O-CE1 3.24Å; W77-W89 AromaticContact CH2-CH2 3.65Å; W77-W89 HydrophobicContact CH2-CH2 3.65Å; W77-W89 AromaticContact CH2-CZ3 3.7Å; W77-W89 HydrophobicContact CH2-CZ3 3.7Å; W77-W89 AromaticContact CZ3-CH2 3.8Å; W77-W89 HydrophobicContact CZ3-CH2 3.8Å; W77-W89 AromaticContact CZ3-CZ3 3.71Å; W77-W89 HydrophobicContact CZ3-CZ3 3.71Å; W77-E105 HydrophobicContact CH2-CB 4.45Å; W77-E105 HydrophobicContact CZ3-CB 4.12Å; W77-L109 HydrophobicContact CE3-CD1 4.19Å; W77-L109 HydrophobicContact CE3-CD2 3.97Å; W77-L109 HydrophobicContact CE3-CG 4.36Å; W77-L109 HydrophobicContact CZ3-CD1 4.07Å; W77-L109 HydrophobicContact CZ3-CG 4.48Å
78R97.6Very high96.9Very high128 Ų12850.1 Ų50.148%0.48325%0.25SC..G310 helixtrans-57.4-15.9176.870.9-177.9171.182.4-0.5115.8S75 Y76 Y80 F81 R114S75-R78 WeakPolarHBondContact O-CG 3.48Å; S75-R78 PolarHBondContact O-NE 3.08Å; S75-R78 VanDerWaalsContact O-NE 3.1Å; Y76-R78 PolarHBondContact O-N 3.21Å; Y76-R78 VanDerWaalsContact O-N 3.15Å; R78-Y80 PolarHBondContact O-N 2.9Å; R78-F81 VanDerWaalsContact CA-CZ 3.49Å; R78-F81 HydrophobicContact CB-CD2 4.08Å; R78-F81 HydrophobicContact CB-CE2 3.67Å; R78-F81 HydrophobicContact CB-CZ 4.12Å; R78-R114 PolarHBondContact O-NH1 3.36Å
79N97.2Very high96.9Very high87 Ų8750 Ų5047%0.46525%0.249SC..G310 helixtrans-76.9-11.1176.3-62.1-12.6000112.2Y76 W77Y76-N79 VanDerWaalsContact O-CB 3.31Å; Y76-N79 WeakPolarHBondContact O-CB 3.42Å; Y76-N79 PolarHBondContact O-N 3.02Å; W77-N79 PolarHBondContact O-N 3.42Å
80Y97.1Very high96.9Very high29 Ų2949.9 Ų49.911%0.11425%0.247CC..SBendtrans-114.8-2.7-174.3-47.9-71.3000114.3R18 F50 W65 V67 Y76 W77 R78 T84R18-Y80 PolarHBondContact NH2-O 2.99Å; F50-Y80 HydrophobicContact CB-CE1 4.08Å; F50-Y80 AromaticContact CD1-CE1 3.37Å; F50-Y80 HydrophobicContact CD1-CE1 3.37Å; F50-Y80 AromaticContact CD1-CZ 3.56Å; F50-Y80 WeakPolarHBondContact CD1-OH 3.11Å; F50-Y80 HydrophobicContact CD2-CE1 4.29Å; F50-Y80 AromaticContact CE1-CE1 3.78Å; F50-Y80 HydrophobicContact CE1-CE1 3.78Å; F50-Y80 HydrophobicContact CG-CD1 4.44Å; F50-Y80 AromaticContact CG-CE1 3.64Å; F50-Y80 HydrophobicContact CG-CE1 3.64Å; F50-Y80 AromaticContact CG-CZ 3.98Å; F50-Y80 HydrophobicContact CZ-CE1 4.41Å; W65-Y80 AromaticContact CE3-CD1 3.8Å; W65-Y80 HydrophobicContact CE3-CD1 3.8Å; W65-Y80 HydrophobicContact CE3-CE1 4.43Å; W65-Y80 AromaticContact CZ3-CD1 3.89Å; W65-Y80 HydrophobicContact CZ3-CD1 3.89Å; W65-Y80 HydrophobicContact CZ3-CE1 4.32Å; V67-Y80 HydrophobicContact CB-CD2 4.48Å; V67-Y80 HydrophobicContact CG1-CD2 3.84Å; V67-Y80 HydrophobicContact CG1-CE2 3.59Å; V67-Y80 HydrophobicContact CG2-CD2 3.77Å; V67-Y80 HydrophobicContact CG2-CE2 4.13Å; V67-Y80 HydrophobicContact CG2-CG 4.08Å; Y76-Y80 WeakPolarHBondContact O-CE2 3.41Å; W77-Y80 WeakPolarHBondContact O-CD2 3.36Å; W77-Y80 PolarHBondContact O-N 2.88Å; R78-Y80 PolarHBondContact O-N 2.9Å; Y80-T84 PolarHBondContact O-OG1 3.39Å
81F97.8Very high97Very high4 Ų447.1 Ų47.12%0.01824%0.235CC..  trans-68.3-35.9-174.6-62.3-12.8000113.3L20 L22 W77 R78 T83 T84 L109 E112 R114 L115L20-F81 HydrophobicContact CD2-CD1 3.75Å; L20-F81 HydrophobicContact CD2-CE1 4.25Å; L22-F81 HydrophobicContact CD1-CE1 3.99Å; W77-F81 HydrophobicContact CB-CE1 3.83Å; W77-F81 HydrophobicContact CB-CZ 3.93Å; W77-F81 VanDerWaalsContact O-CD1 3.28Å; W77-F81 WeakPolarHBondContact O-CD1 3.37Å; W77-F81 WeakPolarHBondContact O-CE1 3.24Å; R78-F81 VanDerWaalsContact CA-CZ 3.49Å; R78-F81 HydrophobicContact CB-CD2 4.08Å; R78-F81 HydrophobicContact CB-CE2 3.67Å; R78-F81 HydrophobicContact CB-CZ 4.12Å; F81-T83 PolarHBondContact O-N 3.2Å; F81-T84 VanDerWaalsContact O-CB 3.23Å; F81-T84 WeakPolarHBondContact O-CB 3.16Å; F81-T84 PolarHBondContact O-N 3.38Å; F81-T84 VanDerWaalsContact O-N 3.13Å; F81-T84 PolarHBondContact O-OG1 3.5Å; F81-L109 HydrophobicContact CE1-CD2 3.6Å; F81-L109 HydrophobicContact CE2-CD2 4.2Å; F81-L109 HydrophobicContact CZ-CD2 3.25Å; F81-E112 HydrophobicContact CD2-CB 4.04Å; F81-E112 HydrophobicContact CD2-CG 3.96Å; F81-E112 HydrophobicContact CE2-CB 4.1Å; F81-E112 HydrophobicContact CE2-CG 3.53Å; F81-E112 HydrophobicContact CZ-CG 4.49Å; F81-R114 HydrophobicContact CB-CB 3.85Å; F81-L115 HydrophobicContact CB-CD2 3.89Å; F81-L115 HydrophobicContact CB-CG 3.98Å; F81-L115 HydrophobicContact CD1-CD1 3.86Å; F81-L115 HydrophobicContact CD1-CD2 4.07Å; F81-L115 HydrophobicContact CD1-CG 4.1Å; F81-L115 HydrophobicContact CD2-CD1 4.2Å; F81-L115 HydrophobicContact CD2-CG 4.22Å; F81-L115 HydrophobicContact CE1-CD1 4.01Å; F81-L115 HydrophobicContact CE2-CD1 4.36Å; F81-L115 HydrophobicContact CG-CD1 3.98Å; F81-L115 HydrophobicContact CG-CD2 4.06Å; F81-L115 HydrophobicContact CG-CG 3.85Å; F81-L115 HydrophobicContact CZ-CD1 4.29Å
82E92.2Very high97Very high116 Ų11639.9 Ų39.954%0.54220%0.203SC..THydrogen-bonded Turntrans-52.9136.1-176.4-161.961.7-14200111.3R18 T84 R114R18-E82 PolarHBondContact NE-O 2.94Å; E82-T84 PolarHBondContact O-N 3.27Å; E82-R114 VanDerWaalsContact OE2-CD 3.3Å; E82-R114 WeakPolarHBondContact OE2-CD 3.38Å
83T89.1Confident97.1Very high86 Ų8635.8 Ų35.853%0.52818%0.175SC..THydrogen-bonded Turntrans61.912.4-179.767.80000116.7R18 F81 D85R18-T83 VanDerWaalsContact CD-O 3.27Å; R18-T83 WeakPolarHBondContact CD-O 3.41Å; R18-T83 WeakPolarHBondContact CD-OG1 3.28Å; F81-T83 PolarHBondContact O-N 3.2Å; T83-D85 PolarHBondContact O-N 3.17Å
84T95.9Very high97.2Very high12 Ų1235.5 Ų35.57%0.07418%0.176CC..  trans-69.1119.6-179.7-610000111.1L20 Y80 F81 E82 A86 L115L20-T84 HydrophobicContact CB-CG2 3.63Å; Y80-T84 PolarHBondContact O-OG1 3.39Å; F81-T84 VanDerWaalsContact O-CB 3.23Å; F81-T84 WeakPolarHBondContact O-CB 3.16Å; F81-T84 PolarHBondContact O-N 3.38Å; F81-T84 VanDerWaalsContact O-N 3.13Å; F81-T84 PolarHBondContact O-OG1 3.5Å; E82-T84 PolarHBondContact O-N 3.27Å; T84-A86 WeakPolarHBondContact CG2-O 3.41Å; T84-L115 HydrophobicContact CG2-CD2 4.02Å
85D96.2Very high97.3Very high15 Ų1536.2 Ų36.28%0.0818%0.181CC..SBendtrans-85.5-34.7177.8-61.7-54.3000111.3K11 V17 R18 T83 A118 T119 V176 R179 I180K11-D85 IonicContact NZ-OD1 2.64Å; K11-D85 PolarHBondContact NZ-OD1 2.89Å; K11-D85 IonicContact NZ-OD2 2.89Å; K11-D85 PolarHBondContact NZ-OD2 2.64Å; V17-D85 HydrophobicContact CG1-CB 4.03Å; R18-D85 PolarHBondContact N-OD2 3.31Å; R18-D85 PolarHBondContact O-N 3.35Å; T83-D85 PolarHBondContact O-N 3.17Å; D85-A118 WeakPolarHBondContact O-CA 3.17Å; D85-T119 PolarHBondContact O-N 3.03Å; D85-V176 HydrophobicContact CB-CG1 4.22Å; D85-R179 PolarHBondContact O-NH2 3.26Å; D85-I180 HydrophobicContact CB-CD1 3.86Å; D85-I180 WeakPolarHBondContact OD1-CD1 3.38Å
86A98.5Very high97.3Very high0 Ų040 Ų400%018%0.184CC..EExtended strand (participates in β ladder)trans-142.5142176.500000112.7R18 V19 L20 T84 T119 L172 V176R18-A86 PolarHBondContact O-N 3.12Å; V19-A86 WeakPolarHBondContact CA-O 3.46Å; L20-A86 PolarHBondContact N-O 3.37Å; T84-A86 WeakPolarHBondContact CG2-O 3.41Å; A86-T119 CarbonylContact C-O 3.59Å; A86-T119 VanDerWaalsContact CA-O 3.29Å; A86-T119 WeakPolarHBondContact CA-O 3.29Å; A86-L172 HydrophobicContact CB-CD1 3.65Å; A86-L172 HydrophobicContact CB-CD2 3.66Å; A86-L172 HydrophobicContact CB-CG 3.68Å; A86-V176 HydrophobicContact CB-CG2 3.87Å
87L98.8Very high97.4Very high4 Ų442.1 Ų42.12%0.02120%0.203CC..EExtended strand (participates in β ladder)trans-107.4122.4173.817461.6000109L20 L22 L109 L115 T119 L120 L121L20-L87 HydrophobicContact CB-CD1 4.49Å; L20-L87 HydrophobicContact CG-CD1 4.38Å; L20-L87 CarbonylContact O-C 3.46Å; L20-L87 WeakPolarHBondContact O-CA 3.47Å; L22-L87 HydrophobicContact CB-CD1 4.09Å; L22-L87 HydrophobicContact CD1-CD1 3.86Å; L22-L87 HydrophobicContact CG-CD1 4Å; L87-L109 HydrophobicContact CD2-CD1 4.37Å; L87-L115 HydrophobicContact CD2-CD1 4.41Å; L87-T119 PolarHBondContact N-O 3.31Å; L87-L120 HydrophobicContact CB-CD1 4.41Å; L87-L120 HydrophobicContact CD2-CD1 3.98Å; L87-L120 HydrophobicContact CG-CD1 4.03Å; L87-L120 WeakPolarHBondContact O-CA 3.46Å; L87-L121 PolarHBondContact O-N 3.03Å
88I98.9Very high97.4Very high0 Ų044.9 Ų44.90%021%0.214CC..EExtended strand (participates in β ladder)trans-98.6116.8166.9-58.8-179000108V19 L20 I21 L22 V90 L121 F123 I169 L172V19-I88 HydrophobicContact CG1-CD1 3.56Å; V19-I88 HydrophobicContact CG1-CG1 3.69Å; L20-I88 PolarHBondContact O-N 2.83Å; I21-I88 WeakPolarHBondContact CA-O 3.28Å; I21-I88 HydrophobicContact CB-CB 4.45Å; I21-I88 HydrophobicContact CD1-CD1 4.09Å; I21-I88 HydrophobicContact CG1-CB 4.06Å; I21-I88 HydrophobicContact CG1-CD1 4.19Å; I21-I88 HydrophobicContact CG1-CG1 4.47Å; I21-I88 HydrophobicContact CG2-CB 4.29Å; I21-I88 HydrophobicContact CG2-CG2 4.27Å; L22-I88 PolarHBondContact N-O 3.21Å; I88-V90 HydrophobicContact CG2-CG2 3.95Å; I88-L121 CarbonylContact C-O 3.55Å; I88-L121 VanDerWaalsContact CA-O 3.27Å; I88-L121 WeakPolarHBondContact CA-O 3.4Å; I88-L121 HydrophobicContact CD1-CD2 4.34Å; I88-L121 HydrophobicContact CG1-CB 4.3Å; I88-L121 HydrophobicContact CG1-CD2 4.28Å; I88-F123 HydrophobicContact CD1-CE2 4.38Å; I88-F123 HydrophobicContact CG2-CD2 3.46Å; I88-F123 VanDerWaalsContact CG2-CD2 3.46Å; I88-F123 HydrophobicContact CG2-CE2 3.89Å; I88-F123 HydrophobicContact CG2-CG 4.46Å; I88-I169 HydrophobicContact CD1-CD1 3.64Å; I88-L172 HydrophobicContact CD1-CD1 4.04Å; I88-L172 HydrophobicContact CG1-CD1 3.69Å
89W98.9Very high97.4Very high0 Ų039.3 Ų39.30%019%0.194CC..EExtended strand (participates in β ladder)trans-100.8114174.3-174.9-109.2000110.4L22 G23 L24 W77 C102 E105 L106 L109 L120 L121 V122 F123L22-W89 HydrophobicContact CB-CE3 3.76Å; L22-W89 HydrophobicContact CB-CZ3 3.74Å; L22-W89 WeakPolarHBondContact O-CA 3.34Å; G23-W89 VanDerWaalsContact CA-CZ3 3.5Å; L24-W89 HydrophobicContact CD2-CH2 4.5Å; W77-W89 AromaticContact CH2-CH2 3.65Å; W77-W89 HydrophobicContact CH2-CH2 3.65Å; W77-W89 AromaticContact CH2-CZ3 3.7Å; W77-W89 HydrophobicContact CH2-CZ3 3.7Å; W77-W89 AromaticContact CZ3-CH2 3.8Å; W77-W89 HydrophobicContact CZ3-CH2 3.8Å; W77-W89 AromaticContact CZ3-CZ3 3.71Å; W77-W89 HydrophobicContact CZ3-CZ3 3.71Å; W89-C102 VanDerWaalsContact CZ2-O 3.24Å; W89-C102 WeakPolarHBondContact CZ2-O 3.41Å; W89-C102 PolarHBondContact NE1-SG 3.32Å; W89-E105 HydrophobicContact CH2-CB 3.83Å; W89-E105 HydrophobicContact CZ2-CB 4.29Å; W89-L106 HydrophobicContact CB-CD1 4.22Å; W89-L106 HydrophobicContact CD2-CB 4.31Å; W89-L106 HydrophobicContact CD2-CD1 3.97Å; W89-L106 HydrophobicContact CE3-CD1 4.42Å; W89-L106 HydrophobicContact CG-CD1 3.86Å; W89-L106 HydrophobicContact CG-CD2 4.4Å; W89-L106 HydrophobicContact CZ2-CB 4.05Å; W89-L109 HydrophobicContact CE3-CD1 3.71Å; W89-L109 HydrophobicContact CH2-CD1 4.25Å; W89-L109 HydrophobicContact CZ3-CD1 3.37Å; W89-L120 HydrophobicContact CB-CD1 4.01Å; W89-L121 PolarHBondContact N-O 3.22Å; W89-V122 HydrophobicContact CB-CG2 4.39Å; W89-V122 CarbonylContact O-C 3.58Å; W89-V122 WeakPolarHBondContact O-CA 3.25Å; W89-F123 PolarHBondContact O-N 2.81Å
90V99Very high97.5Very high0 Ų039.9 Ų39.90%019%0.193CC..EExtended strand (participates in β ladder)trans-100.3124-176.5-170.60000110.3I21 L22 A27 K29 I32 I88 N125I21-V90 HydrophobicContact CG2-CG2 3.71Å; L22-V90 PolarHBondContact O-N 3.02Å; A27-V90 HydrophobicContact CB-CB 4.3Å; A27-V90 HydrophobicContact CB-CG1 4.04Å; A27-V90 WeakPolarHBondContact CB-O 3.5Å; A27-V90 WeakPolarHBondContact O-CG1 2.94Å; K29-V90 HydrophobicContact CG-CB 3.83Å; K29-V90 HydrophobicContact CG-CG1 4.44Å; K29-V90 HydrophobicContact CG-CG2 3.79Å; I32-V90 HydrophobicContact CD1-CG1 3.79Å; I32-V90 HydrophobicContact CD1-CG2 3.87Å; I88-V90 HydrophobicContact CG2-CG2 3.95Å; V90-N125 HydrophobicContact CG1-CB 3.87Å
91V98.9Very high97.5Very high1 Ų140.5 Ų40.51%0.00620%0.199CC..EExtended strand (participates in β ladder)trans-111.5131.9-178.2-172.50000108.6S93 L99 V122 F123 N125 I138 L142V91-S93 PolarHBondContact O-N 2.92Å; V91-L99 HydrophobicContact CG1-CD2 3.64Å; V91-V122 HydrophobicContact CG2-CG1 3.83Å; V91-F123 PolarHBondContact N-O 2.83Å; V91-N125 WeakPolarHBondContact O-CA 3.43Å; V91-N125 WeakPolarHBondContact O-CB 3.36Å; V91-N125 PolarHBondContact O-N 3.08Å; V91-I138 HydrophobicContact CB-CG2 4.28Å; V91-I138 HydrophobicContact CG1-CD1 4.21Å; V91-I138 HydrophobicContact CG1-CG2 3.98Å; V91-I138 HydrophobicContact CG2-CG2 4.18Å; V91-L142 HydrophobicContact CG1-CD1 4.49Å; V91-L142 HydrophobicContact CG2-CD1 3.59Å
92D98.8Very high97.6Very high12 Ų1240.5 Ų40.56%0.06420%0.199CC..EExtended strand (participates in β ladder)trans-77.9102.9166.1-172.6-22.6000109S94 D95 K126D92-S94 PolarHBondContact O-N 2.88Å; D92-S94 WeakPolarHBondContact OD1-CA 3.3Å; D92-S94 WeakPolarHBondContact OD1-CB 3.48Å; D92-S94 PolarHBondContact OD1-N 3.46Å; D92-S94 PolarHBondContact OD1-OG 2.92Å; D92-D95 HydrophobicContact CB-CB 3.82Å; D92-D95 PolarHBondContact O-N 2.89Å; D92-D95 PolarHBondContact OD1-N 2.81Å; D92-K126 WeakPolarHBondContact OD1-CD 3.24Å; D92-K126 IonicContact OD1-NZ 3.24Å; D92-K126 VanDerWaalsContact OD2-CE 3.29Å; D92-K126 WeakPolarHBondContact OD2-CE 3.5Å; D92-K126 IonicContact OD2-NZ 2.57Å; D92-K126 PolarHBondContact OD2-NZ 3.27Å
93S98.9Very high97.9Very high0 Ų037.5 Ų37.50%018%0.183CC..THydrogen-bonded Turntrans-68.8-12.8-178.5-650000113.9V91 A124 N125 Q127 S132 L133V91-S93 PolarHBondContact O-N 2.92Å; S93-A124 WeakPolarHBondContact OG-CA 3.32Å; S93-A124 WeakPolarHBondContact OG-CB 3.31Å; S93-A124 PolarHBondContact OG-O 3.32Å; S93-N125 WeakPolarHBondContact CB-O 3.32Å; S93-N125 PolarHBondContact N-O 3.33Å; S93-N125 VanDerWaalsContact N-O 3.08Å; S93-N125 PolarHBondContact OG-O 2.99Å; S93-Q127 VanDerWaalsContact CB-NE2 3.33Å; S93-Q127 PolarHBondContact OG-NE2 3.44Å; S93-Q127 VanDerWaalsContact OG-NE2 3.14Å; S93-S132 WeakPolarHBondContact O-CA 3.46Å; S93-L133 VanDerWaalsContact CB-O 3.31Å; S93-L133 WeakPolarHBondContact CB-O 3.27Å; S93-L133 PolarHBondContact O-N 2.76Å
94S98.5Very high98.3Very high32 Ų3236.4 Ų36.422%0.22417%0.173CC..THydrogen-bonded Turntrans-89.8-18.9176.974.60000113D92 R96D92-S94 PolarHBondContact O-N 2.88Å; D92-S94 WeakPolarHBondContact OD1-CA 3.3Å; D92-S94 WeakPolarHBondContact OD1-CB 3.48Å; D92-S94 PolarHBondContact OD1-N 3.46Å; D92-S94 PolarHBondContact OD1-OG 2.92Å; S94-R96 PolarHBondContact O-N 2.85Å
95D98.3Very high98.5Very high33 Ų3337 Ų3718%0.17618%0.175CC..  trans-9574.1-173.1-168.8-12.6000112.5D92 L97 R98D92-D95 HydrophobicContact CB-CB 3.82Å; D92-D95 PolarHBondContact O-N 2.89Å; D92-D95 PolarHBondContact OD1-N 2.81Å; D95-L97 PolarHBondContact O-N 2.87Å; D95-R98 PolarHBondContact O-N 2.88Å; D95-R98 PolarHBondContact OD1-N 2.82Å; D95-R98 IonicContact OD1-NE 3.17Å; D95-R98 IonicContact OD2-CZ 3.39Å; D95-R98 IonicContact OD2-NE 3.98Å; D95-R98 PolarHBondContact OD2-NE 3.29Å; D95-R98 IonicContact OD2-NH2 3.03Å; D95-R98 PolarHBondContact OD2-NH2 3.28Å
96R97.6Very high98.6Very high151 Ų15136.4 Ų36.457%0.5717%0.172SC*.G310 helixtrans-60.5-29.8-178.4-61.8177.2-175.4-116.9-2.6113.4S94 R98 S131 L133S94-R96 PolarHBondContact O-N 2.85Å; R96-R98 VanDerWaalsContact C-N 3.26Å; R96-R98 PolarHBondContact O-N 3.45Å; R96-S131 PolarHBondContact NH2-O 2.82Å; R96-L133 HydrophobicContact CG-CD1 4.19Å; R96-L133 VanDerWaalsContact CZ-CD2 3.44Å; R96-L133 VanDerWaalsContact NH2-CD2 3.29Å
97L98.1Very high98.6Very high169 Ų16939 Ų3989%0.88519%0.19SC*.G310 helixtrans-69-27-175.5-65.2177000112.3D95D95-L97 PolarHBondContact O-N 2.87Å
98R98.4Very high98.5Very high63 Ų6343.9 Ų43.924%0.23821%0.211CC..G310 helixtrans-108.58.4-177.1-62.3-165.9-65.3162.96.1114.1L24 D25 D95 R96 E100 D101 C102L24-R98 HydrophobicContact CD1-CB 3.92Å; D25-R98 VanDerWaalsContact CG-NH1 3.28Å; D25-R98 PolarHBondContact O-NH2 2.75Å; D25-R98 IonicContact OD1-NH1 3.84Å; D25-R98 PolarHBondContact OD1-NH1 3.28Å; D25-R98 IonicContact OD2-CZ 2.65Å; D25-R98 IonicContact OD2-NH1 3.89Å; D25-R98 PolarHBondContact OD2-NH1 3.25Å; D95-R98 PolarHBondContact O-N 2.88Å; D95-R98 PolarHBondContact OD1-N 2.82Å; D95-R98 IonicContact OD1-NE 3.17Å; D95-R98 IonicContact OD2-CZ 3.39Å; D95-R98 IonicContact OD2-NE 3.98Å; D95-R98 PolarHBondContact OD2-NE 3.29Å; D95-R98 IonicContact OD2-NH2 3.03Å; D95-R98 PolarHBondContact OD2-NH2 3.28Å; R96-R98 VanDerWaalsContact C-N 3.26Å; R96-R98 PolarHBondContact O-N 3.45Å; R98-E100 VanDerWaalsContact C-N 3.32Å; R98-E100 PolarHBondContact O-N 2.89Å; R98-D101 PolarHBondContact O-N 2.7Å; R98-C102 WeakPolarHBondContact O-CB 3.49Å; R98-C102 PolarHBondContact O-N 3.43Å
99L98.4Very high98.5Very high12 Ų1244.2 Ų44.26%0.06321%0.213CC..Hα-helixtrans-64.5-35.3178.7-71.6174.1000113V91 C102 R103 L133 I138 L141V91-L99 HydrophobicContact CG1-CD2 3.64Å; L99-C102 WeakPolarHBondContact O-CB 3.34Å; L99-C102 PolarHBondContact O-N 2.95Å; L99-R103 PolarHBondContact O-N 3.2Å; L99-L133 HydrophobicContact CD1-CD1 3.5Å; L99-L133 VanDerWaalsContact CD1-CD1 3.5Å; L99-I138 HydrophobicContact CD1-CD1 4.13Å; L99-I138 HydrophobicContact CD2-CD1 3.83Å; L99-L141 HydrophobicContact CD1-CD1 3.62Å
100E98.4Very high98.4Very high98 Ų9845.1 Ų45.146%0.45822%0.218SC..Hα-helixtrans-67.9-42175.417958.6-170.600111.7R98 C102 R103 I104R98-E100 VanDerWaalsContact C-N 3.32Å; R98-E100 PolarHBondContact O-N 2.89Å; E100-C102 VanDerWaalsContact C-N 3.27Å; E100-C102 PolarHBondContact O-N 3.13Å; E100-R103 PolarHBondContact O-N 3.01Å; E100-R103 IonicContact OE1-CZ 3.49Å; E100-R103 IonicContact OE1-NE 3.55Å; E100-R103 IonicContact OE1-NH2 3.95Å; E100-R103 PolarHBondContact OE1-NH2 2.93Å; E100-R103 IonicContact OE2-CZ 2.69Å; E100-R103 IonicContact OE2-NE 3.61Å; E100-R103 PolarHBondContact OE2-NE 3.13Å; E100-R103 IonicContact OE2-NH2 3.5Å; E100-R103 PolarHBondContact OE2-NH2 3.29Å; E100-I104 HydrophobicContact CG-CD1 4.08Å; E100-I104 VanDerWaalsContact O-CG1 3.31Å; E100-I104 WeakPolarHBondContact O-CG1 3.1Å; E100-I104 PolarHBondContact O-N 3.33Å
101D98.6Very high98.3Very high43 Ų4350.7 Ų50.723%0.2325%0.251CS..Hα-helixtrans-60.5-40.1171.6-174.843.3000110.6L24 R74 R98 I104 E105L24-D101 HydrophobicContact CD1-CB 4.3Å; R74-D101 IonicContact CZ-OD2 2.77Å; R74-D101 VanDerWaalsContact NH1-CG 3.26Å; R74-D101 IonicContact NH1-OD1 3.13Å; R74-D101 PolarHBondContact NH1-OD1 3.46Å; R74-D101 VanDerWaalsContact NH1-OD1 3.08Å; R74-D101 IonicContact NH1-OD2 3.95Å; R74-D101 PolarHBondContact NH1-OD2 3.38Å; R74-D101 IonicContact NH2-OD2 2.66Å; R74-D101 PolarHBondContact NH2-OD2 3Å; R98-D101 PolarHBondContact O-N 2.7Å; D101-I104 PolarHBondContact O-N 3.49Å; D101-E105 WeakPolarHBondContact O-CB 3.38Å; D101-E105 VanDerWaalsContact O-CG 3.3Å; D101-E105 WeakPolarHBondContact O-CG 3.41Å; D101-E105 PolarHBondContact O-N 3.01Å
102C98.5Very high98.2Very high4 Ų453.8 Ų53.83%0.02727%0.266CS..Hα-helixtrans-61.6-44.9176.2-169.80000111.8L24 W89 R98 L99 E100 L106 L142L24-C102 HydrophobicContact CD1-CB 3.87Å; L24-C102 HydrophobicContact CG-CB 4.19Å; W89-C102 VanDerWaalsContact CZ2-O 3.24Å; W89-C102 WeakPolarHBondContact CZ2-O 3.41Å; W89-C102 PolarHBondContact NE1-SG 3.32Å; R98-C102 WeakPolarHBondContact O-CB 3.49Å; R98-C102 PolarHBondContact O-N 3.43Å; L99-C102 WeakPolarHBondContact O-CB 3.34Å; L99-C102 PolarHBondContact O-N 2.95Å; E100-C102 VanDerWaalsContact C-N 3.27Å; E100-C102 PolarHBondContact O-N 3.13Å; C102-L106 WeakPolarHBondContact O-CB 3.29Å; C102-L106 PolarHBondContact O-N 2.69Å; C102-L142 HydrophobicContact CB-CD2 4.31Å
103R98.7Very high98.1Very high52 Ų5261.6 Ų61.620%0.19630%0.302CS..Hα-helixtrans-62.2-49.7176.1-172.1-172.770.576.62.2111.7L99 E100 E105 L106 S107 L141 L142L99-R103 PolarHBondContact O-N 3.2Å; E100-R103 PolarHBondContact O-N 3.01Å; E100-R103 IonicContact OE1-CZ 3.49Å; E100-R103 IonicContact OE1-NE 3.55Å; E100-R103 IonicContact OE1-NH2 3.95Å; E100-R103 PolarHBondContact OE1-NH2 2.93Å; E100-R103 IonicContact OE2-CZ 2.69Å; E100-R103 IonicContact OE2-NE 3.61Å; E100-R103 PolarHBondContact OE2-NE 3.13Å; E100-R103 IonicContact OE2-NH2 3.5Å; E100-R103 PolarHBondContact OE2-NH2 3.29Å; R103-E105 VanDerWaalsContact C-N 3.32Å; R103-E105 PolarHBondContact O-N 3.43Å; R103-L106 PolarHBondContact O-N 3.26Å; R103-S107 PolarHBondContact O-N 3.49Å; R103-S107 PolarHBondContact O-OG 2.8Å; R103-S107 VanDerWaalsContact O-OG 3.13Å; R103-L141 WeakPolarHBondContact CD-O 3.42Å; R103-L142 HydrophobicContact CB-CD2 3.7Å; R103-L142 HydrophobicContact CG-CD2 4.38Å
104I98.6Very high98Very high64 Ų6466.2 Ų66.233%0.32832%0.319SS..Hα-helixtrans-58.4-45.1-179.8-70.9167.1000110.9E100 D101 S107 K108E100-I104 HydrophobicContact CG-CD1 4.08Å; E100-I104 VanDerWaalsContact O-CG1 3.31Å; E100-I104 WeakPolarHBondContact O-CG1 3.1Å; E100-I104 PolarHBondContact O-N 3.33Å; D101-I104 PolarHBondContact O-N 3.49Å; I104-S107 PolarHBondContact O-N 2.86Å; I104-K108 HydrophobicContact CG2-CD 4.47Å; I104-K108 WeakPolarHBondContact O-CG 3.35Å; I104-K108 PolarHBondContact O-N 2.83Å; I104-K108 VanDerWaalsContact O-N 3.11Å
105E98.7Very high98Very high23 Ų2364.8 Ų64.811%0.10731%0.309CS..Hα-helixtrans-67.1-39.3178.5-67.4-60.7127.200112.1L24 W77 W89 D101 R103 K108 L109L24-E105 HydrophobicContact CD2-CB 4.32Å; L24-E105 HydrophobicContact CD2-CG 4.11Å; W77-E105 HydrophobicContact CH2-CB 4.45Å; W77-E105 HydrophobicContact CZ3-CB 4.12Å; W89-E105 HydrophobicContact CH2-CB 3.83Å; W89-E105 HydrophobicContact CZ2-CB 4.29Å; D101-E105 WeakPolarHBondContact O-CB 3.38Å; D101-E105 VanDerWaalsContact O-CG 3.3Å; D101-E105 WeakPolarHBondContact O-CG 3.41Å; D101-E105 PolarHBondContact O-N 3.01Å; R103-E105 VanDerWaalsContact C-N 3.32Å; R103-E105 PolarHBondContact O-N 3.43Å; E105-K108 PolarHBondContact O-N 3.26Å; E105-K108 IonicContact OE1-NZ 2.7Å; E105-K108 PolarHBondContact OE1-NZ 3.17Å; E105-L109 WeakPolarHBondContact O-CG 3.4Å; E105-L109 PolarHBondContact O-N 2.79Å
106L98.7Very high97.8Very high3 Ų366.7 Ų66.72%0.01633%0.33CS..Hα-helixtrans-61.5-46.8173178.959.6000111.5W89 C102 R103 K108 L109 L110 L120 L142 L144W89-L106 HydrophobicContact CB-CD1 4.22Å; W89-L106 HydrophobicContact CD2-CB 4.31Å; W89-L106 HydrophobicContact CD2-CD1 3.97Å; W89-L106 HydrophobicContact CE3-CD1 4.42Å; W89-L106 HydrophobicContact CG-CD1 3.86Å; W89-L106 HydrophobicContact CG-CD2 4.4Å; W89-L106 HydrophobicContact CZ2-CB 4.05Å; C102-L106 WeakPolarHBondContact O-CB 3.29Å; C102-L106 PolarHBondContact O-N 2.69Å; R103-L106 PolarHBondContact O-N 3.26Å; L106-K108 VanDerWaalsContact C-N 3.26Å; L106-K108 PolarHBondContact O-N 3.04Å; L106-L109 WeakPolarHBondContact O-CB 3.25Å; L106-L109 PolarHBondContact O-N 3.03Å; L106-L110 HydrophobicContact CD1-CD1 4.1Å; L106-L110 HydrophobicContact CD1-CD2 4.28Å; L106-L110 HydrophobicContact CD1-CG 4.05Å; L106-L110 HydrophobicContact CG-CD1 4Å; L106-L110 HydrophobicContact CG-CG 4.35Å; L106-L110 WeakPolarHBondContact O-CG 3.47Å; L106-L110 PolarHBondContact O-N 3.29Å; L106-L110 VanDerWaalsContact O-N 3.08Å; L106-L120 HydrophobicContact CD1-CD1 4.28Å; L106-L142 HydrophobicContact CD2-CD1 4.44Å; L106-L144 HydrophobicContact CD2-CD2 3.84Å
107S98.2Very high97.4Very high54 Ų5461.5 Ų61.538%0.37832%0.323SS..Hα-helixtrans-59.6-36.7179-60.40000112.4R103 I104 L109 L110R103-S107 PolarHBondContact O-N 3.49Å; R103-S107 PolarHBondContact O-OG 2.8Å; R103-S107 VanDerWaalsContact O-OG 3.13Å; I104-S107 PolarHBondContact O-N 2.86Å; S107-L109 VanDerWaalsContact C-N 3.34Å; S107-L110 PolarHBondContact O-N 3.33Å
108K98Very high97.3Very high108 Ų10853.6 Ų53.647%0.4728%0.282SS..Hα-helixtrans-63.8-37.7173.7-70.6170.7-171.5169.50112.4I104 E105 L106 V111I104-K108 HydrophobicContact CG2-CD 4.47Å; I104-K108 WeakPolarHBondContact O-CG 3.35Å; I104-K108 PolarHBondContact O-N 2.83Å; I104-K108 VanDerWaalsContact O-N 3.11Å; E105-K108 PolarHBondContact O-N 3.26Å; E105-K108 IonicContact OE1-NZ 2.7Å; E105-K108 PolarHBondContact OE1-NZ 3.17Å; L106-K108 VanDerWaalsContact C-N 3.26Å; L106-K108 PolarHBondContact O-N 3.04Å; K108-V111 VanDerWaalsContact O-CG2 3.22Å; K108-V111 WeakPolarHBondContact O-CG2 3.23Å
109L98.1Very high97.3Very high6 Ų650.6 Ų50.63%0.03127%0.27CS..Hα-helixtrans-67.8-41.5178-67.6175.7000112L22 W77 F81 L87 W89 E105 L106 S107 V111 E112 L115L22-L109 HydrophobicContact CB-CD1 4.28Å; L22-L109 HydrophobicContact CD1-CD1 3.66Å; L22-L109 HydrophobicContact CD1-CD2 3.87Å; L22-L109 HydrophobicContact CD1-CG 4.44Å; W77-L109 HydrophobicContact CE3-CD1 4.19Å; W77-L109 HydrophobicContact CE3-CD2 3.97Å; W77-L109 HydrophobicContact CE3-CG 4.36Å; W77-L109 HydrophobicContact CZ3-CD1 4.07Å; W77-L109 HydrophobicContact CZ3-CG 4.48Å; F81-L109 HydrophobicContact CE1-CD2 3.6Å; F81-L109 HydrophobicContact CE2-CD2 4.2Å; F81-L109 HydrophobicContact CZ-CD2 3.25Å; L87-L109 HydrophobicContact CD2-CD1 4.37Å; W89-L109 HydrophobicContact CE3-CD1 3.71Å; W89-L109 HydrophobicContact CH2-CD1 4.25Å; W89-L109 HydrophobicContact CZ3-CD1 3.37Å; E105-L109 WeakPolarHBondContact O-CG 3.4Å; E105-L109 PolarHBondContact O-N 2.79Å; L106-L109 WeakPolarHBondContact O-CB 3.25Å; L106-L109 PolarHBondContact O-N 3.03Å; S107-L109 VanDerWaalsContact C-N 3.34Å; L109-V111 PolarHBondContact O-N 2.57Å; L109-E112 WeakPolarHBondContact O-CB 3.42Å; L109-E112 PolarHBondContact O-N 3.28Å; L109-E112 VanDerWaalsContact O-N 3.1Å; L109-L115 HydrophobicContact CB-CD1 4.12Å; L109-L115 HydrophobicContact CD2-CD1 4.18Å
110L97.4Very high97.4Very high20 Ų2050 Ų5011%0.10527%0.268CS..Hα-helixtrans-72.9-10.1-173.1-61.9177000114.5L106 S107 L120 I147 H150L106-L110 HydrophobicContact CD1-CD1 4.1Å; L106-L110 HydrophobicContact CD1-CD2 4.28Å; L106-L110 HydrophobicContact CD1-CG 4.05Å; L106-L110 HydrophobicContact CG-CD1 4Å; L106-L110 HydrophobicContact CG-CG 4.35Å; L106-L110 WeakPolarHBondContact O-CG 3.47Å; L106-L110 PolarHBondContact O-N 3.29Å; L106-L110 VanDerWaalsContact O-N 3.08Å; S107-L110 PolarHBondContact O-N 3.33Å; L110-L120 HydrophobicContact CD1-CD2 4.36Å; L110-L120 HydrophobicContact CD2-CD2 4.04Å; L110-I147 HydrophobicContact CD1-CD1 3.51Å; L110-I147 HydrophobicContact CD1-CG1 3.78Å; L110-I147 HydrophobicContact CD1-CG2 4.17Å; L110-H150 PolarHBondContact O-CE1 3.17Å
111V96.7Very high97.4Very high117 Ų11745.4 Ų45.471%0.70925%0.246SC*.THydrogen-bonded Turntrans-97-3.1172.8-60.50000113K108 L109 E113K108-V111 VanDerWaalsContact O-CG2 3.22Å; K108-V111 WeakPolarHBondContact O-CG2 3.23Å; L109-V111 PolarHBondContact O-N 2.57Å; V111-E113 PolarHBondContact O-N 3.09Å
112E97.8Very high97.4Very high65 Ų6543.3 Ų43.330%0.30424%0.235SC..  trans-75.2119177.8-71.4-86.3165.300110.4F81 L109 R114 L115 A116F81-E112 HydrophobicContact CD2-CB 4.04Å; F81-E112 HydrophobicContact CD2-CG 3.96Å; F81-E112 HydrophobicContact CE2-CB 4.1Å; F81-E112 HydrophobicContact CE2-CG 3.53Å; F81-E112 HydrophobicContact CZ-CG 4.49Å; L109-E112 WeakPolarHBondContact O-CB 3.42Å; L109-E112 PolarHBondContact O-N 3.28Å; L109-E112 VanDerWaalsContact O-N 3.1Å; E112-R114 PolarHBondContact O-N 3.02Å; E112-R114 VanDerWaalsContact O-N 3.08Å; E112-R114 IonicContact OE2-CZ 3.87Å; E112-R114 IonicContact OE2-NE 3.98Å; E112-R114 IonicContact OE2-NH2 2.91Å; E112-R114 PolarHBondContact OE2-NH2 3.18Å; E112-L115 HydrophobicContact CB-CB 4.44Å; E112-L115 HydrophobicContact CB-CD1 4.38Å; E112-L115 HydrophobicContact CB-CG 4.4Å; E112-L115 PolarHBondContact O-N 3.26Å; E112-A116 PolarHBondContact O-N 2.85Å
113E96.2Very high97.4Very high176 Ų17643.1 Ų43.182%0.82223%0.234SC*.G310 helixtrans-55.1-32.5-179.4-65.4-176.8167.100112.9V111 L115 A116V111-E113 PolarHBondContact O-N 3.09Å; E113-L115 PolarHBondContact O-N 3.26Å; E113-A116 WeakPolarHBondContact O-CB 3.33Å; E113-A116 PolarHBondContact O-N 2.62Å; E113-A116 VanDerWaalsContact O-N 3.12Å
114R96.8Very high97.4Very high98 Ų9840.7 Ų40.737%0.3722%0.224SC..G310 helixtrans-72.7-14.5178.9-69.6170.9-68.2157.37.1114R78 F81 E82 E112R78-R114 PolarHBondContact O-NH1 3.36Å; F81-R114 HydrophobicContact CB-CB 3.85Å; E82-R114 VanDerWaalsContact OE2-CD 3.3Å; E82-R114 WeakPolarHBondContact OE2-CD 3.38Å; E112-R114 PolarHBondContact O-N 3.02Å; E112-R114 VanDerWaalsContact O-N 3.08Å; E112-R114 IonicContact OE2-CZ 3.87Å; E112-R114 IonicContact OE2-NE 3.98Å; E112-R114 IonicContact OE2-NH2 2.91Å; E112-R114 PolarHBondContact OE2-NH2 3.18Å
115L97.4Very high97.5Very high2 Ų237.8 Ų37.81%0.0121%0.209CC..G310 helixtrans-102.4-3.5171.5-66178.1000112L20 F81 T84 L87 L109 E112 E113 G117 A118 H150L20-L115 HydrophobicContact CD2-CD2 4.44Å; F81-L115 HydrophobicContact CB-CD2 3.89Å; F81-L115 HydrophobicContact CB-CG 3.98Å; F81-L115 HydrophobicContact CD1-CD1 3.86Å; F81-L115 HydrophobicContact CD1-CD2 4.07Å; F81-L115 HydrophobicContact CD1-CG 4.1Å; F81-L115 HydrophobicContact CD2-CD1 4.2Å; F81-L115 HydrophobicContact CD2-CG 4.22Å; F81-L115 HydrophobicContact CE1-CD1 4.01Å; F81-L115 HydrophobicContact CE2-CD1 4.36Å; F81-L115 HydrophobicContact CG-CD1 3.98Å; F81-L115 HydrophobicContact CG-CD2 4.06Å; F81-L115 HydrophobicContact CG-CG 3.85Å; F81-L115 HydrophobicContact CZ-CD1 4.29Å; T84-L115 HydrophobicContact CG2-CD2 4.02Å; L87-L115 HydrophobicContact CD2-CD1 4.41Å; L109-L115 HydrophobicContact CB-CD1 4.12Å; L109-L115 HydrophobicContact CD2-CD1 4.18Å; E112-L115 HydrophobicContact CB-CB 4.44Å; E112-L115 HydrophobicContact CB-CD1 4.38Å; E112-L115 HydrophobicContact CB-CG 4.4Å; E112-L115 PolarHBondContact O-N 3.26Å; E113-L115 PolarHBondContact O-N 3.26Å; L115-G117 PolarHBondContact O-N 3.5Å; L115-A118 VanDerWaalsContact O-CB 3.27Å; L115-A118 WeakPolarHBondContact O-CB 3.25Å; L115-A118 PolarHBondContact O-N 3.11Å; L115-H150 PolarHBondContact O-NE2 3.3Å
116A94Very high97.5Very high73 Ų7338.2 Ų38.260%0.60321%0.211SC*.THydrogen-bonded Turntrans-57.6125.5-179.800000110.4E112 E113 A118E112-A116 PolarHBondContact O-N 2.85Å; E113-A116 WeakPolarHBondContact O-CB 3.33Å; E113-A116 PolarHBondContact O-N 2.62Å; E113-A116 VanDerWaalsContact O-N 3.12Å; A116-A118 VanDerWaalsContact C-N 3.33Å
117G89.7Confident97.5Very high42 Ų4240.5 Ų40.543%0.43322%0.221SC..THydrogen-bonded Turntrans73.520.1-17600000113.8L115 R179L115-G117 PolarHBondContact O-N 3.5Å; G117-R179 VanDerWaalsContact O-CZ 3.26Å; G117-R179 PolarHBondContact O-NH1 3.14Å; G117-R179 PolarHBondContact O-NH2 3.17Å
118A97Very high97.5Very high2 Ų241.1 Ų41.12%0.01722%0.221CC..PPolyproline II helixtrans-72.8152.6160.600000110.4D85 L115 A116 H150D85-A118 WeakPolarHBondContact O-CA 3.17Å; L115-A118 VanDerWaalsContact O-CB 3.27Å; L115-A118 WeakPolarHBondContact O-CB 3.25Å; L115-A118 PolarHBondContact O-N 3.11Å; A116-A118 VanDerWaalsContact C-N 3.33Å; A118-H150 PolarHBondContact O-CD2 3.08Å
119T98.4Very high97.5Very high0 Ų039.4 Ų39.40%022%0.216CC..EExtended strand (participates in β ladder)trans-77.7130.7167.2-610000108.3D85 A86 L87 W171 L172 D175 V176 R179D85-T119 PolarHBondContact O-N 3.03Å; A86-T119 CarbonylContact C-O 3.59Å; A86-T119 VanDerWaalsContact CA-O 3.29Å; A86-T119 WeakPolarHBondContact CA-O 3.29Å; L87-T119 PolarHBondContact N-O 3.31Å; T119-W171 HydrophobicContact CG2-CH2 3.65Å; T119-W171 HydrophobicContact CG2-CZ3 3.57Å; T119-L172 HydrophobicContact CG2-CG 4.39Å; T119-D175 WeakPolarHBondContact CB-OD2 3.29Å; T119-D175 HydrophobicContact CG2-CB 4.01Å; T119-D175 WeakPolarHBondContact CG2-OD2 3.41Å; T119-D175 PolarHBondContact OG1-OD2 3.41Å; T119-V176 WeakPolarHBondContact OG1-CG2 3.43Å; T119-R179 PolarHBondContact OG1-NE 3.43Å; T119-R179 VanDerWaalsContact OG1-NE 3.11Å; T119-R179 PolarHBondContact OG1-NH2 3.41Å
120L98.8Very high97.3Very high1 Ų145.5 Ų45.51%0.00526%0.26CS..EExtended strand (participates in β ladder)trans-101.7116.1177.7173.566.3000111.2L87 W89 L106 L110 V122 I147 H150 H151 W152 L153L87-L120 HydrophobicContact CB-CD1 4.41Å; L87-L120 HydrophobicContact CD2-CD1 3.98Å; L87-L120 HydrophobicContact CG-CD1 4.03Å; L87-L120 WeakPolarHBondContact O-CA 3.46Å; W89-L120 HydrophobicContact CB-CD1 4.01Å; L106-L120 HydrophobicContact CD1-CD1 4.28Å; L110-L120 HydrophobicContact CD1-CD2 4.36Å; L110-L120 HydrophobicContact CD2-CD2 4.04Å; L120-V122 HydrophobicContact CD1-CG2 4.23Å; L120-V122 HydrophobicContact CD2-CG2 4.2Å; L120-V122 HydrophobicContact CG-CG2 4.04Å; L120-I147 HydrophobicContact CD2-CD1 3.88Å; L120-H150 HydrophobicContact CB-CB 4.39Å; L120-H151 PolarHBondContact N-O 3.02Å; L120-W152 HydrophobicContact CB-CB 3.87Å; L120-W152 HydrophobicContact CD2-CB 3.97Å; L120-W152 HydrophobicContact CG-CB 4.07Å; L120-W152 WeakPolarHBondContact O-CA 3.49Å; L120-W152 WeakPolarHBondContact O-CB 3.34Å; L120-L153 PolarHBondContact O-N 3.11Å; L120-L153 VanDerWaalsContact O-N 3.13Å
121L98.9Very high97.2Very high0 Ų047.7 Ų47.70%028%0.277CS..EExtended strand (participates in β ladder)trans-107.9118.6168.4175.764.1000109.6L87 I88 W89 F123 L153 G168 W171 L172L87-L121 PolarHBondContact O-N 3.03Å; I88-L121 CarbonylContact C-O 3.55Å; I88-L121 VanDerWaalsContact CA-O 3.27Å; I88-L121 WeakPolarHBondContact CA-O 3.4Å; I88-L121 HydrophobicContact CD1-CD2 4.34Å; I88-L121 HydrophobicContact CG1-CB 4.3Å; I88-L121 HydrophobicContact CG1-CD2 4.28Å; W89-L121 PolarHBondContact N-O 3.22Å; L121-F123 HydrophobicContact CD2-CD2 4.36Å; L121-F123 HydrophobicContact CD2-CE1 4.1Å; L121-F123 HydrophobicContact CD2-CE2 3.7Å; L121-F123 HydrophobicContact CD2-CZ 3.55Å; L121-F123 HydrophobicContact CG-CE1 4.46Å; L121-F123 HydrophobicContact CG-CE2 4.38Å; L121-F123 HydrophobicContact CG-CZ 4.31Å; L121-L153 HydrophobicContact CD1-CB 4.22Å; L121-L153 HydrophobicContact CD1-CD2 4.28Å; L121-L153 HydrophobicContact CD1-CG 4.37Å; L121-G168 VanDerWaalsContact CD2-C 3.5Å; L121-G168 WeakPolarHBondContact CD2-O 3.27Å; L121-W171 HydrophobicContact CB-CZ3 4.19Å; L121-W171 HydrophobicContact CD1-CE3 4.04Å; L121-W171 HydrophobicContact CD1-CZ3 4.28Å; L121-L172 HydrophobicContact CB-CD1 3.81Å; L121-L172 HydrophobicContact CD2-CB 4.23Å; L121-L172 HydrophobicContact CD2-CD1 3.95Å
122V99Very high97.3Very high0 Ų043 Ų430%025%0.249CC..EExtended strand (participates in β ladder)trans-96.6118.6174.5-175.50000109.5W89 V91 L120 L142 L144 L153 I154 L155W89-V122 HydrophobicContact CB-CG2 4.39Å; W89-V122 CarbonylContact O-C 3.58Å; W89-V122 WeakPolarHBondContact O-CA 3.25Å; V91-V122 HydrophobicContact CG2-CG1 3.83Å; L120-V122 HydrophobicContact CD1-CG2 4.23Å; L120-V122 HydrophobicContact CD2-CG2 4.2Å; L120-V122 HydrophobicContact CG-CG2 4.04Å; V122-L142 HydrophobicContact CG1-CD1 4.5Å; V122-L144 HydrophobicContact CB-CD1 4.28Å; V122-L144 HydrophobicContact CG1-CD1 4.36Å; V122-L144 HydrophobicContact CG2-CD1 4Å; V122-L144 HydrophobicContact CG2-CD2 4.28Å; V122-L153 PolarHBondContact N-O 3.24Å; V122-I154 HydrophobicContact CB-CB 4.06Å; V122-I154 HydrophobicContact CB-CD1 4.35Å; V122-I154 HydrophobicContact CB-CG1 3.99Å; V122-I154 HydrophobicContact CG1-CD1 3.9Å; V122-I154 HydrophobicContact CG1-CG1 3.97Å; V122-I154 VanDerWaalsContact O-CA 3.3Å; V122-I154 WeakPolarHBondContact O-CA 3.38Å; V122-L155 PolarHBondContact O-N 2.83Å
123F98.9Very high97.3Very high0 Ų040.1 Ų40.10%024%0.235CC..EExtended strand (participates in β ladder)trans-96.8108.8170-82.6-45.5000109.9I32 I88 W89 V91 L121 N125 L155 C157 L165I32-F123 HydrophobicContact CD1-CD2 4.04Å; I88-F123 HydrophobicContact CD1-CE2 4.38Å; I88-F123 HydrophobicContact CG2-CD2 3.46Å; I88-F123 VanDerWaalsContact CG2-CD2 3.46Å; I88-F123 HydrophobicContact CG2-CE2 3.89Å; I88-F123 HydrophobicContact CG2-CG 4.46Å; W89-F123 PolarHBondContact O-N 2.81Å; V91-F123 PolarHBondContact N-O 2.83Å; L121-F123 HydrophobicContact CD2-CD2 4.36Å; L121-F123 HydrophobicContact CD2-CE1 4.1Å; L121-F123 HydrophobicContact CD2-CE2 3.7Å; L121-F123 HydrophobicContact CD2-CZ 3.55Å; L121-F123 HydrophobicContact CG-CE1 4.46Å; L121-F123 HydrophobicContact CG-CE2 4.38Å; L121-F123 HydrophobicContact CG-CZ 4.31Å; F123-N125 VanDerWaalsContact C-N 3.27Å; F123-N125 PolarHBondContact O-N 3.33Å; F123-L155 HydrophobicContact CD1-CB 4.45Å; F123-C157 VanDerWaalsContact CB-SG 3.59Å; F123-C157 HydrophobicContact CD1-CB 3.85Å; F123-C157 VanDerWaalsContact CD1-SG 3.59Å; F123-C157 HydrophobicContact CE1-CB 4.29Å; F123-L165 HydrophobicContact CE1-CD2 4.44Å; F123-L165 HydrophobicContact CE2-CD2 4.47Å; F123-L165 HydrophobicContact CZ-CD2 4.29Å
124A98.9Very high97.4Very high0 Ų038.3 Ų38.30%023%0.225CC..EExtended strand (participates in β ladder)trans-78.679167.900000108.8S93 Q127 A135 I138 I154 L155 G156 C157S93-A124 WeakPolarHBondContact OG-CA 3.32Å; S93-A124 WeakPolarHBondContact OG-CB 3.31Å; S93-A124 PolarHBondContact OG-O 3.32Å; A124-Q127 WeakPolarHBondContact O-CG 3.46Å; A124-Q127 PolarHBondContact O-NE2 3.09Å; A124-Q127 VanDerWaalsContact O-NE2 3.12Å; A124-A135 HydrophobicContact CB-CB 4.22Å; A124-I138 HydrophobicContact CB-CB 4.18Å; A124-I138 HydrophobicContact CB-CG1 3.99Å; A124-I138 HydrophobicContact CB-CG2 4.29Å; A124-I154 HydrophobicContact CB-CD1 4.22Å; A124-I154 HydrophobicContact CB-CG1 4.33Å; A124-L155 PolarHBondContact N-O 3.18Å; A124-G156 WeakPolarHBondContact O-CA 3.34Å; A124-C157 PolarHBondContact O-N 2.94Å
125N98.9Very high97.5Very high3 Ų334.7 Ų34.72%0.01622%0.216CC..EExtended strand (participates in β ladder)trans-77.5168.3-167.2-169.733.4000113.2A27 V90 V91 S93 F123 C157 S158 A159A27-N125 PolarHBondContact O-ND2 3.08Å; V90-N125 HydrophobicContact CG1-CB 3.87Å; V91-N125 WeakPolarHBondContact O-CA 3.43Å; V91-N125 WeakPolarHBondContact O-CB 3.36Å; V91-N125 PolarHBondContact O-N 3.08Å; S93-N125 WeakPolarHBondContact CB-O 3.32Å; S93-N125 PolarHBondContact N-O 3.33Å; S93-N125 VanDerWaalsContact N-O 3.08Å; S93-N125 PolarHBondContact OG-O 2.99Å; F123-N125 VanDerWaalsContact C-N 3.27Å; F123-N125 PolarHBondContact O-N 3.33Å; N125-C157 CarbonylContact C-O 3.37Å; N125-C157 WeakPolarHBondContact CA-O 3.48Å; N125-C157 PolarHBondContact OD1-O 2.99Å; N125-C157 PolarHBondContact OD1-SG 2.74Å; N125-S158 WeakPolarHBondContact OD1-CA 3.35Å; N125-A159 PolarHBondContact OD1-N 3.44Å
126K98.7Very high97.6Very high33 Ų3337.8 Ų37.814%0.14324%0.238CC..  trans69.133.6179.4-47.3-167.2-172.2176.40113.8N26 D92 D128 L129 S132 C157N26-K126 PolarHBondContact ND2-NZ 3.47Å; N26-K126 VanDerWaalsContact ND2-NZ 3.16Å; N26-K126 WeakPolarHBondContact O-CE 3.15Å; N26-K126 PolarHBondContact O-NZ 2.95Å; D92-K126 WeakPolarHBondContact OD1-CD 3.24Å; D92-K126 IonicContact OD1-NZ 3.24Å; D92-K126 VanDerWaalsContact OD2-CE 3.29Å; D92-K126 WeakPolarHBondContact OD2-CE 3.5Å; D92-K126 IonicContact OD2-NZ 2.57Å; D92-K126 PolarHBondContact OD2-NZ 3.27Å; K126-D128 WeakPolarHBondContact CA-OD1 3.3Å; K126-D128 PolarHBondContact O-N 3.42Å; K126-D128 VanDerWaalsContact O-N 3.14Å; K126-L129 HydrophobicContact CB-CD1 3.95Å; K126-L129 HydrophobicContact CB-CG 4.18Å; K126-L129 HydrophobicContact CD-CD1 4.01Å; K126-L129 PolarHBondContact O-N 3.14Å; K126-S132 WeakPolarHBondContact O-CB 3.4Å; K126-S132 PolarHBondContact O-OG 2.84Å; K126-C157 PolarHBondContact N-O 3.23Å
127Q98.7Very high97.8Very high50 Ų5037.9 Ų37.923%0.23423%0.226CC..THydrogen-bonded Turntrans-63.9-12.4174.6-62.9-59.4-67.400113.5S93 A124 L129 L133 C157S93-Q127 VanDerWaalsContact CB-NE2 3.33Å; S93-Q127 PolarHBondContact OG-NE2 3.44Å; S93-Q127 VanDerWaalsContact OG-NE2 3.14Å; A124-Q127 WeakPolarHBondContact O-CG 3.46Å; A124-Q127 PolarHBondContact O-NE2 3.09Å; A124-Q127 VanDerWaalsContact O-NE2 3.12Å; Q127-L129 PolarHBondContact O-N 2.86Å; Q127-L133 PolarHBondContact NE2-O 3.42Å; Q127-L133 PolarHBondContact OE1-O 2.85Å; Q127-C157 WeakPolarHBondContact CG-O 3.33Å; Q127-C157 PolarHBondContact N-O 2.77Å
128D98.3Very high98.2Very high68 Ų6835.9 Ų35.936%0.36421%0.205SC..THydrogen-bonded Turntrans-68-17.3170.155.7-73.3000113.7K126 S158 T161K126-D128 WeakPolarHBondContact CA-OD1 3.3Å; K126-D128 PolarHBondContact O-N 3.42Å; K126-D128 VanDerWaalsContact O-N 3.14Å; D128-S158 VanDerWaalsContact CG-OG 3.26Å; D128-S158 VanDerWaalsContact OD1-CB 3.24Å; D128-S158 WeakPolarHBondContact OD1-CB 3.38Å; D128-S158 PolarHBondContact OD1-OG 2.79Å; D128-T161 HydrophobicContact CB-CG2 4.1Å
129L98.3Very high98.3Very high71 Ų7140.3 Ų40.337%0.37222%0.221SC..SBendtrans-89.6134.4177.4-54.2-178.8000111K126 Q127 S131 S132K126-L129 HydrophobicContact CB-CD1 3.95Å; K126-L129 HydrophobicContact CB-CG 4.18Å; K126-L129 HydrophobicContact CD-CD1 4.01Å; K126-L129 PolarHBondContact O-N 3.14Å; Q127-L129 PolarHBondContact O-N 2.86Å; L129-S131 PolarHBondContact O-N 3.26Å; L129-S132 VanDerWaalsContact O-CB 3.3Å; L129-S132 WeakPolarHBondContact O-CB 3.36Å; L129-S132 PolarHBondContact O-N 3.42Å; L129-S132 VanDerWaalsContact O-N 3.17Å; L129-S132 PolarHBondContact O-OG 3.28Å
130S95.1Very high98.3Very high135 Ų13546.8 Ų46.894%0.94425%0.251SS*.THydrogen-bonded Turntrans-65.5-22.6-178.157.60000114.6S132S130-S132 VanDerWaalsContact C-N 3.34Å
131S94.5Very high98.3Very high66 Ų6650.5 Ų50.546%0.46227%0.271SS..THydrogen-bonded Turntrans-84.4-8.4178.957.40000114R96 L129R96-S131 PolarHBondContact NH2-O 2.82Å; L129-S131 PolarHBondContact O-N 3.26Å
132S98.4Very high98.3Very high19 Ų1950.8 Ų50.813%0.13327%0.272CS..PPolyproline II helixtrans-67.5136.8-173-73.80000112.8S93 K126 L129 S130S93-S132 WeakPolarHBondContact O-CA 3.46Å; K126-S132 WeakPolarHBondContact O-CB 3.4Å; K126-S132 PolarHBondContact O-OG 2.84Å; L129-S132 VanDerWaalsContact O-CB 3.3Å; L129-S132 WeakPolarHBondContact O-CB 3.36Å; L129-S132 PolarHBondContact O-N 3.42Å; L129-S132 VanDerWaalsContact O-N 3.17Å; L129-S132 PolarHBondContact O-OG 3.28Å; S130-S132 VanDerWaalsContact C-N 3.34Å
133L98.6Very high98.2Very high3 Ų354.6 Ų54.62%0.01629%0.29CS..PPolyproline II helixtrans-68.2143.5168.1-71.4172.6000110.7S93 R96 L99 Q127 Q137 I138 L141S93-L133 VanDerWaalsContact CB-O 3.31Å; S93-L133 WeakPolarHBondContact CB-O 3.27Å; S93-L133 PolarHBondContact O-N 2.76Å; R96-L133 HydrophobicContact CG-CD1 4.19Å; R96-L133 VanDerWaalsContact CZ-CD2 3.44Å; R96-L133 VanDerWaalsContact NH2-CD2 3.29Å; L99-L133 HydrophobicContact CD1-CD1 3.5Å; L99-L133 VanDerWaalsContact CD1-CD1 3.5Å; Q127-L133 PolarHBondContact NE2-O 3.42Å; Q127-L133 PolarHBondContact OE1-O 2.85Å; L133-Q137 HydrophobicContact CB-CB 4.19Å; L133-Q137 HydrophobicContact CD2-CB 4.03Å; L133-Q137 HydrophobicContact CD2-CG 4.39Å; L133-I138 HydrophobicContact CB-CD1 3.83Å; L133-I138 HydrophobicContact CB-CG1 4.17Å; L133-I138 HydrophobicContact CD1-CD1 3.86Å; L133-L141 HydrophobicContact CD1-CD1 3.63Å
134K98.5Very high98.2Very high139 Ų13954.6 Ų54.660%0.60429%0.29SS*.PPolyproline II helixtrans-68.6156.7172.7-66.6-178.7176.3179.80110.5S136 Q137 I138K134-S136 PolarHBondContact O-N 3.05Å; K134-S136 VanDerWaalsContact O-N 3.14Å; K134-Q137 WeakPolarHBondContact O-CB 3.34Å; K134-Q137 PolarHBondContact O-N 2.88Å; K134-I138 PolarHBondContact O-N 2.86Å; K134-I138 VanDerWaalsContact O-N 3.11Å
135A98.7Very high98.2Very high22 Ų2259 Ų5918%0.18231%0.313CS..Hα-helixtrans-52.4-36.6175.800000113.4A124 Q137 I138 R139 I154A124-A135 HydrophobicContact CB-CB 4.22Å; A135-Q137 VanDerWaalsContact C-N 3.35Å; A135-Q137 PolarHBondContact O-N 3Å; A135-I138 PolarHBondContact O-N 3.03Å; A135-R139 WeakPolarHBondContact O-CB 3.41Å; A135-R139 PolarHBondContact O-N 3.2Å; A135-I154 HydrophobicContact CB-CG1 4.28Å; A135-I154 WeakPolarHBondContact O-CD1 3.46Å
136S98.6Very high98.1Very high66 Ų6665.3 Ų65.346%0.46234%0.343SS..Hα-helixtrans-63.9-37.1176.159.20000113.1K134 R139 E140K134-S136 PolarHBondContact O-N 3.05Å; K134-S136 VanDerWaalsContact O-N 3.14Å; S136-R139 WeakPolarHBondContact O-CB 3.38Å; S136-R139 PolarHBondContact O-N 2.9Å; S136-E140 WeakPolarHBondContact O-CG 3.4Å; S136-E140 PolarHBondContact O-N 3.43Å
137Q98.7Very high98.1Very high76 Ų7664.8 Ų64.836%0.35534%0.342SS..Hα-helixtrans-73.5-36.7177.6-60.7175.2-81.500111L133 K134 A135 R139 E140 L141L133-Q137 HydrophobicContact CB-CB 4.19Å; L133-Q137 HydrophobicContact CD2-CB 4.03Å; L133-Q137 HydrophobicContact CD2-CG 4.39Å; K134-Q137 WeakPolarHBondContact O-CB 3.34Å; K134-Q137 PolarHBondContact O-N 2.88Å; A135-Q137 VanDerWaalsContact C-N 3.35Å; A135-Q137 PolarHBondContact O-N 3Å; Q137-R139 VanDerWaalsContact C-N 3.34Å; Q137-E140 PolarHBondContact O-N 2.95Å; Q137-L141 WeakPolarHBondContact O-CB 3.42Å; Q137-L141 VanDerWaalsContact O-CG 3.27Å; Q137-L141 WeakPolarHBondContact O-CG 3.39Å; Q137-L141 PolarHBondContact O-N 3.17Å
138I98.8Very high97.9Very high0 Ų068.5 Ų68.50%037%0.368CS..Hα-helixtrans-65.1-39.4172.7-61-57.4000110.9V91 L99 A124 L133 K134 A135 E140 L141 L142 I154V91-I138 HydrophobicContact CB-CG2 4.28Å; V91-I138 HydrophobicContact CG1-CD1 4.21Å; V91-I138 HydrophobicContact CG1-CG2 3.98Å; V91-I138 HydrophobicContact CG2-CG2 4.18Å; L99-I138 HydrophobicContact CD1-CD1 4.13Å; L99-I138 HydrophobicContact CD2-CD1 3.83Å; A124-I138 HydrophobicContact CB-CB 4.18Å; A124-I138 HydrophobicContact CB-CG1 3.99Å; A124-I138 HydrophobicContact CB-CG2 4.29Å; L133-I138 HydrophobicContact CB-CD1 3.83Å; L133-I138 HydrophobicContact CB-CG1 4.17Å; L133-I138 HydrophobicContact CD1-CD1 3.86Å; K134-I138 PolarHBondContact O-N 2.86Å; K134-I138 VanDerWaalsContact O-N 3.11Å; A135-I138 PolarHBondContact O-N 3.03Å; I138-E140 VanDerWaalsContact C-N 3.33Å; I138-E140 PolarHBondContact O-N 3.45Å; I138-L141 PolarHBondContact O-N 3.49Å; I138-L142 HydrophobicContact CG2-CD1 3.74Å; I138-L142 HydrophobicContact CG2-CG 4.01Å; I138-L142 WeakPolarHBondContact O-CB 3.16Å; I138-L142 WeakPolarHBondContact O-CG 3.23Å; I138-L142 PolarHBondContact O-N 3.42Å; I138-I154 HydrophobicContact CB-CD1 3.9Å; I138-I154 HydrophobicContact CG2-CD1 3.7Å
139R98.7Very high97.8Very high95 Ų9569.7 Ų69.736%0.35838%0.378SS..Hα-helixtrans-55.5-47.5174.3176.2-176171133.4-8.6111.8A135 S136 Q137 H143 L144 D145 W152 I154A135-R139 WeakPolarHBondContact O-CB 3.41Å; A135-R139 PolarHBondContact O-N 3.2Å; S136-R139 WeakPolarHBondContact O-CB 3.38Å; S136-R139 PolarHBondContact O-N 2.9Å; Q137-R139 VanDerWaalsContact C-N 3.34Å; R139-H143 PolarHBondContact O-N 2.86Å; R139-L144 HydrophobicContact CB-CD1 4.37Å; R139-L144 HydrophobicContact CG-CB 4.2Å; R139-L144 HydrophobicContact CG-CD1 4.49Å; R139-L144 PolarHBondContact O-N 3.34Å; R139-D145 IonicContact CZ-OD1 3.6Å; R139-D145 IonicContact CZ-OD2 2.86Å; R139-D145 IonicContact NE-OD1 3.56Å; R139-D145 PolarHBondContact NE-OD1 3.31Å; R139-D145 IonicContact NE-OD2 2.83Å; R139-D145 PolarHBondContact NE-OD2 3.37Å; R139-D145 IonicContact NH1-OD1 3.74Å; R139-D145 IonicContact NH2-OD1 3.17Å; R139-D145 PolarHBondContact NH2-OD1 2.96Å; R139-D145 IonicContact NH2-OD2 2.81Å; R139-D145 PolarHBondContact NH2-OD2 3.37Å; R139-D145 VanDerWaalsContact NH2-OD2 3.17Å; R139-W152 HydrophobicContact CG-CH2 4.31Å; R139-I154 HydrophobicContact CB-CD1 4.32Å; R139-I154 HydrophobicContact CB-CG2 4.23Å
140E98.6Very high97.7Very high135 Ų13567 Ų6763%0.63136%0.363SS*.Hα-helixtrans-65.2-51.8176.8-70.4168.4-163.200111.4S136 Q137 I138 L142 H143S136-E140 WeakPolarHBondContact O-CG 3.4Å; S136-E140 PolarHBondContact O-N 3.43Å; Q137-E140 PolarHBondContact O-N 2.95Å; I138-E140 VanDerWaalsContact C-N 3.33Å; I138-E140 PolarHBondContact O-N 3.45Å; E140-L142 VanDerWaalsContact C-N 3.3Å; E140-L142 PolarHBondContact O-N 2.81Å; E140-H143 PolarHBondContact O-CD2 3.47Å; E140-H143 VanDerWaalsContact O-CD2 3.26Å; E140-H143 PolarHBondContact O-N 3.42Å
141L98.5Very high97.9Very high80 Ų8065.6 Ų65.642%0.41934%0.342SS..Hα-helixtrans-66.4-29-175.3-71.4167.7000113.8L99 R103 L133 Q137 I138L99-L141 HydrophobicContact CD1-CD1 3.62Å; R103-L141 WeakPolarHBondContact CD-O 3.42Å; L133-L141 HydrophobicContact CD1-CD1 3.63Å; Q137-L141 WeakPolarHBondContact O-CB 3.42Å; Q137-L141 VanDerWaalsContact O-CG 3.27Å; Q137-L141 WeakPolarHBondContact O-CG 3.39Å; Q137-L141 PolarHBondContact O-N 3.17Å; I138-L141 PolarHBondContact O-N 3.49Å
142L98.6Very high98.1Very high5 Ų565 Ų653%0.02633%0.329CS..THydrogen-bonded Turntrans-90.70.8175-61.8-170.6000113.4V91 C102 R103 L106 V122 I138 E140 L144V91-L142 HydrophobicContact CG1-CD1 4.49Å; V91-L142 HydrophobicContact CG2-CD1 3.59Å; C102-L142 HydrophobicContact CB-CD2 4.31Å; R103-L142 HydrophobicContact CB-CD2 3.7Å; R103-L142 HydrophobicContact CG-CD2 4.38Å; L106-L142 HydrophobicContact CD2-CD1 4.44Å; V122-L142 HydrophobicContact CG1-CD1 4.5Å; I138-L142 HydrophobicContact CG2-CD1 3.74Å; I138-L142 HydrophobicContact CG2-CG 4.01Å; I138-L142 WeakPolarHBondContact O-CB 3.16Å; I138-L142 WeakPolarHBondContact O-CG 3.23Å; I138-L142 PolarHBondContact O-N 3.42Å; E140-L142 VanDerWaalsContact C-N 3.3Å; E140-L142 PolarHBondContact O-N 2.81Å; L142-L144 VanDerWaalsContact C-N 3.26Å; L142-L144 HydrophobicContact CB-CD2 3.66Å; L142-L144 HydrophobicContact CB-CG 3.99Å; L142-L144 HydrophobicContact CD1-CD2 4.42Å; L142-L144 PolarHBondContact O-N 3.17Å
143H98.1Very high98.1Very high80 Ų8066.2 Ų66.237%0.3733%0.334SS..THydrogen-bonded Turntrans55.739.7-179.2-64.5-148.5000112.4R139 E140 D145 E146R139-H143 PolarHBondContact O-N 2.86Å; E140-H143 PolarHBondContact O-CD2 3.47Å; E140-H143 VanDerWaalsContact O-CD2 3.26Å; E140-H143 PolarHBondContact O-N 3.42Å; H143-D145 PolarHBondContact O-N 3.34Å; H143-E146 HydrophobicContact CB-CG 4.15Å; H143-E146 IonicContact CE1-OE1 3.32Å; H143-E146 IonicContact CG-OE1 2.74Å; H143-E146 IonicContact ND1-OE1 2.99Å; H143-E146 PolarHBondContact ND1-OE1 3.33Å; H143-E146 IonicContact ND1-OE2 3.08Å; H143-E146 PolarHBondContact ND1-OE2 3.21Å; H143-E146 WeakPolarHBondContact O-CB 3.38Å; H143-E146 PolarHBondContact O-N 2.92Å
144L98.7Very high98.1Very high0 Ų066.9 Ų66.90%034%0.337CS..G310 helixtrans-63.8-28-173-59.2-172.8000112.7L106 V122 R139 L142 E146 I147 W152 I154L106-L144 HydrophobicContact CD2-CD2 3.84Å; V122-L144 HydrophobicContact CB-CD1 4.28Å; V122-L144 HydrophobicContact CG1-CD1 4.36Å; V122-L144 HydrophobicContact CG2-CD1 4Å; V122-L144 HydrophobicContact CG2-CD2 4.28Å; R139-L144 HydrophobicContact CB-CD1 4.37Å; R139-L144 HydrophobicContact CG-CB 4.2Å; R139-L144 HydrophobicContact CG-CD1 4.49Å; R139-L144 PolarHBondContact O-N 3.34Å; L142-L144 VanDerWaalsContact C-N 3.26Å; L142-L144 HydrophobicContact CB-CD2 3.66Å; L142-L144 HydrophobicContact CB-CG 3.99Å; L142-L144 HydrophobicContact CD1-CD2 4.42Å; L142-L144 PolarHBondContact O-N 3.17Å; L144-E146 PolarHBondContact O-N 2.89Å; L144-I147 HydrophobicContact CB-CD1 4.31Å; L144-I147 HydrophobicContact CD2-CD1 3.7Å; L144-I147 VanDerWaalsContact O-CB 3.28Å; L144-I147 WeakPolarHBondContact O-CB 3.39Å; L144-I147 WeakPolarHBondContact O-CG1 3.36Å; L144-I147 PolarHBondContact O-N 2.87Å; L144-W152 HydrophobicContact CB-CE3 4.31Å; L144-W152 HydrophobicContact CB-CH2 3.8Å; L144-W152 HydrophobicContact CB-CZ2 4.02Å; L144-W152 HydrophobicContact CB-CZ3 3.96Å; L144-W152 HydrophobicContact CD1-CE3 4.34Å; L144-W152 HydrophobicContact CD1-CZ3 4.14Å; L144-W152 VanDerWaalsContact O-CE2 3.31Å; L144-W152 VanDerWaalsContact O-CZ2 3.25Å; L144-W152 WeakPolarHBondContact O-CZ2 3.49Å; L144-W152 PolarHBondContact O-NE1 3.11Å; L144-I154 HydrophobicContact CD1-CB 3.93Å; L144-I154 HydrophobicContact CD1-CD1 3.7Å; L144-I154 HydrophobicContact CD1-CG1 4.33Å; L144-I154 HydrophobicContact CD1-CG2 4.29Å
145D98.3Very high98.1Very high92 Ų9262.1 Ų62.149%0.49232%0.318SS..G310 helixtrans-68.4-14.8177.3-72.2-40.6000114.1R139 H143 I147 W152R139-D145 IonicContact CZ-OD1 3.6Å; R139-D145 IonicContact CZ-OD2 2.86Å; R139-D145 IonicContact NE-OD1 3.56Å; R139-D145 PolarHBondContact NE-OD1 3.31Å; R139-D145 IonicContact NE-OD2 2.83Å; R139-D145 PolarHBondContact NE-OD2 3.37Å; R139-D145 IonicContact NH1-OD1 3.74Å; R139-D145 IonicContact NH2-OD1 3.17Å; R139-D145 PolarHBondContact NH2-OD1 2.96Å; R139-D145 IonicContact NH2-OD2 2.81Å; R139-D145 PolarHBondContact NH2-OD2 3.37Å; R139-D145 VanDerWaalsContact NH2-OD2 3.17Å; H143-D145 PolarHBondContact O-N 3.34Å; D145-I147 VanDerWaalsContact C-N 3.3Å; D145-W152 WeakPolarHBondContact OD1-CH2 3.33Å; D145-W152 WeakPolarHBondContact OD1-CZ2 3.18Å
146E97.5Very high98.1Very high136 Ų13661.5 Ų61.564%0.63632%0.315SS*.G310 helixtrans-81.4-12.1172.3-60.1177.4-168.600112.1H143 L144 T148H143-E146 HydrophobicContact CB-CG 4.15Å; H143-E146 IonicContact CE1-OE1 3.32Å; H143-E146 IonicContact CG-OE1 2.74Å; H143-E146 IonicContact ND1-OE1 2.99Å; H143-E146 PolarHBondContact ND1-OE1 3.33Å; H143-E146 IonicContact ND1-OE2 3.08Å; H143-E146 PolarHBondContact ND1-OE2 3.21Å; H143-E146 WeakPolarHBondContact O-CB 3.38Å; H143-E146 PolarHBondContact O-N 2.92Å; L144-E146 PolarHBondContact O-N 2.89Å; E146-T148 PolarHBondContact O-N 3.47Å; E146-T148 VanDerWaalsContact O-N 3.15Å
147I97.5Very high98.1Very high23 Ų2358.4 Ų58.412%0.11829%0.293CS..  trans-77.5104.1-179.2-55.9169.6000109.3L110 L120 L144 D145 H150 W152L110-I147 HydrophobicContact CD1-CD1 3.51Å; L110-I147 HydrophobicContact CD1-CG1 3.78Å; L110-I147 HydrophobicContact CD1-CG2 4.17Å; L120-I147 HydrophobicContact CD2-CD1 3.88Å; L144-I147 HydrophobicContact CB-CD1 4.31Å; L144-I147 HydrophobicContact CD2-CD1 3.7Å; L144-I147 VanDerWaalsContact O-CB 3.28Å; L144-I147 WeakPolarHBondContact O-CB 3.39Å; L144-I147 WeakPolarHBondContact O-CG1 3.36Å; L144-I147 PolarHBondContact O-N 2.87Å; D145-I147 VanDerWaalsContact C-N 3.3Å; I147-H150 HydrophobicContact CG2-CB 4.16Å; I147-W152 PolarHBondContact O-NE1 2.79Å
148T95.6Very high98.1Very high128 Ų12854.8 Ų54.879%0.78528%0.276SS*.  trans-104.4-12.717556.70000113.3E146E146-T148 PolarHBondContact O-N 3.47Å; E146-T148 VanDerWaalsContact O-N 3.15Å
149T95.4Very high98.1Very high93 Ų9354.9 Ų54.957%0.57128%0.276SS*.SBendtrans-85.9-15.9-17351.60000114.1
150H97.5Very high98.1Very high14 Ų1454 Ų547%0.06528%0.281CS..SBendtrans-134.7146.6-174.9-63.570.6000110.1L110 L115 A118 L120 I147L110-H150 PolarHBondContact O-CE1 3.17Å; L115-H150 PolarHBondContact O-NE2 3.3Å; A118-H150 PolarHBondContact O-CD2 3.08Å; L120-H150 HydrophobicContact CB-CB 4.39Å; I147-H150 HydrophobicContact CG2-CB 4.16Å
151H97.7Very high98.1Very high106 Ų10651.5 Ų51.549%0.49128%0.276SS..  trans-72.4133162.6-68.7-163.6000108.2L120 D175L120-H151 PolarHBondContact N-O 3.02Å; H151-D175 IonicContact CE1-OD1 3.99Å; H151-D175 IonicContact CG-OD1 3.69Å; H151-D175 IonicContact ND1-OD1 2.9Å; H151-D175 PolarHBondContact ND1-OD1 2.8Å; H151-D175 IonicContact ND1-OD2 3.71Å
152W98.5Very high98Very high52 Ų5248.9 Ų48.920%0.19727%0.268CS..EExtended strand (participates in β ladder)trans-143.6154.9-177.165.5-96.5000114.9L120 R139 L144 D145 I147 I154L120-W152 HydrophobicContact CB-CB 3.87Å; L120-W152 HydrophobicContact CD2-CB 3.97Å; L120-W152 HydrophobicContact CG-CB 4.07Å; L120-W152 WeakPolarHBondContact O-CA 3.49Å; L120-W152 WeakPolarHBondContact O-CB 3.34Å; R139-W152 HydrophobicContact CG-CH2 4.31Å; L144-W152 HydrophobicContact CB-CE3 4.31Å; L144-W152 HydrophobicContact CB-CH2 3.8Å; L144-W152 HydrophobicContact CB-CZ2 4.02Å; L144-W152 HydrophobicContact CB-CZ3 3.96Å; L144-W152 HydrophobicContact CD1-CE3 4.34Å; L144-W152 HydrophobicContact CD1-CZ3 4.14Å; L144-W152 VanDerWaalsContact O-CE2 3.31Å; L144-W152 VanDerWaalsContact O-CZ2 3.25Å; L144-W152 WeakPolarHBondContact O-CZ2 3.49Å; L144-W152 PolarHBondContact O-NE1 3.11Å; D145-W152 WeakPolarHBondContact OD1-CH2 3.33Å; D145-W152 WeakPolarHBondContact OD1-CZ2 3.18Å; I147-W152 PolarHBondContact O-NE1 2.79Å; W152-I154 HydrophobicContact CZ3-CG2 4.03Å
153L98.8Very high98Very high45 Ų4553.1 Ų53.124%0.23629%0.288CS..EExtended strand (participates in β ladder)trans-136.7145.9169176.966.8000109L120 L121 V122 L155 W171L120-L153 PolarHBondContact O-N 3.11Å; L120-L153 VanDerWaalsContact O-N 3.13Å; L121-L153 HydrophobicContact CD1-CB 4.22Å; L121-L153 HydrophobicContact CD1-CD2 4.28Å; L121-L153 HydrophobicContact CD1-CG 4.37Å; V122-L153 PolarHBondContact N-O 3.24Å; L153-L155 HydrophobicContact CD1-CD2 4.38Å; L153-L155 HydrophobicContact CD2-CD1 3.94Å; L153-L155 HydrophobicContact CD2-CD2 4.11Å; L153-L155 HydrophobicContact CD2-CG 3.82Å; L153-L155 HydrophobicContact CG-CD2 4.32Å; L153-L155 HydrophobicContact CG-CG 4.07Å; L153-W171 HydrophobicContact CB-CD2 3.55Å; L153-W171 HydrophobicContact CB-CE3 3.54Å; L153-W171 HydrophobicContact CB-CG 4.36Å; L153-W171 HydrophobicContact CB-CH2 3.58Å; L153-W171 HydrophobicContact CB-CZ2 3.55Å; L153-W171 HydrophobicContact CB-CZ3 3.55Å; L153-W171 HydrophobicContact CD2-CB 3.75Å; L153-W171 HydrophobicContact CD2-CD2 3.47Å; L153-W171 VanDerWaalsContact CD2-CD2 3.47Å; L153-W171 HydrophobicContact CD2-CE3 3.86Å; L153-W171 HydrophobicContact CD2-CG 3.39Å; L153-W171 HydrophobicContact CG-CD2 4.13Å; L153-W171 HydrophobicContact CG-CE3 4.33Å; L153-W171 HydrophobicContact CG-CG 4.46Å; L153-W171 VanDerWaalsContact N-CH2 3.28Å
154I98.9Very high98.1Very high17 Ų1751.9 Ų51.99%0.08728%0.284CS..EExtended strand (participates in β ladder)trans-116.5132.3166.3-175.1167.9000110.4V122 A124 A135 I138 R139 L144 W152V122-I154 HydrophobicContact CB-CB 4.06Å; V122-I154 HydrophobicContact CB-CD1 4.35Å; V122-I154 HydrophobicContact CB-CG1 3.99Å; V122-I154 HydrophobicContact CG1-CD1 3.9Å; V122-I154 HydrophobicContact CG1-CG1 3.97Å; V122-I154 VanDerWaalsContact O-CA 3.3Å; V122-I154 WeakPolarHBondContact O-CA 3.38Å; A124-I154 HydrophobicContact CB-CD1 4.22Å; A124-I154 HydrophobicContact CB-CG1 4.33Å; A135-I154 HydrophobicContact CB-CG1 4.28Å; A135-I154 WeakPolarHBondContact O-CD1 3.46Å; I138-I154 HydrophobicContact CB-CD1 3.9Å; I138-I154 HydrophobicContact CG2-CD1 3.7Å; R139-I154 HydrophobicContact CB-CD1 4.32Å; R139-I154 HydrophobicContact CB-CG2 4.23Å; L144-I154 HydrophobicContact CD1-CB 3.93Å; L144-I154 HydrophobicContact CD1-CD1 3.7Å; L144-I154 HydrophobicContact CD1-CG1 4.33Å; L144-I154 HydrophobicContact CD1-CG2 4.29Å; W152-I154 HydrophobicContact CZ3-CG2 4.03Å
155L98.8Very high98.1Very high39 Ų3952 Ų5220%0.20429%0.285CS..EExtended strand (participates in β ladder)trans-128136.6171.4-64.7178.2000110.2V122 F123 A124 L153 N164 D167 G168V122-L155 PolarHBondContact O-N 2.83Å; F123-L155 HydrophobicContact CD1-CB 4.45Å; A124-L155 PolarHBondContact N-O 3.18Å; L153-L155 HydrophobicContact CD1-CD2 4.38Å; L153-L155 HydrophobicContact CD2-CD1 3.94Å; L153-L155 HydrophobicContact CD2-CD2 4.11Å; L153-L155 HydrophobicContact CD2-CG 3.82Å; L153-L155 HydrophobicContact CG-CD2 4.32Å; L153-L155 HydrophobicContact CG-CG 4.07Å; L155-N164 HydrophobicContact CB-CB 4.47Å; L155-D167 HydrophobicContact CD1-CB 4.28Å; L155-G168 VanDerWaalsContact CD1-CA 3.49Å
156G98.8Very high98Very high10 Ų1052.3 Ų52.310%0.10329%0.286CS..EExtended strand (participates in β ladder)trans-68.9131.4163.200000108.3A124 N164A124-G156 WeakPolarHBondContact O-CA 3.34Å; G156-N164 VanDerWaalsContact O-CB 3.25Å; G156-N164 WeakPolarHBondContact O-CB 3.48Å; G156-N164 PolarHBondContact O-ND2 3.07Å
157C98.9Very high98.1Very high0 Ų050.2 Ų50.20%028%0.279CS..  trans-141.7168.5-179.973.50000111.9F123 A124 N125 K126 Q127 E163 N164 L165F123-C157 VanDerWaalsContact CB-SG 3.59Å; F123-C157 HydrophobicContact CD1-CB 3.85Å; F123-C157 VanDerWaalsContact CD1-SG 3.59Å; F123-C157 HydrophobicContact CE1-CB 4.29Å; A124-C157 PolarHBondContact O-N 2.94Å; N125-C157 CarbonylContact C-O 3.37Å; N125-C157 WeakPolarHBondContact CA-O 3.48Å; N125-C157 PolarHBondContact OD1-O 2.99Å; N125-C157 PolarHBondContact OD1-SG 2.74Å; K126-C157 PolarHBondContact N-O 3.23Å; Q127-C157 WeakPolarHBondContact CG-O 3.33Å; Q127-C157 PolarHBondContact N-O 2.77Å; C157-E163 VanDerWaalsContact CA-O 3.32Å; C157-E163 WeakPolarHBondContact CA-O 3.43Å; C157-E163 WeakPolarHBondContact CB-O 3.31Å; C157-N164 HydrophobicContact CB-CB 4.27Å; C157-L165 HydrophobicContact CB-CD2 3.95Å
158S98.8Very high98.2Very high0 Ų049.1 Ų49.10%027%0.273CS..  trans-131.2117.6164.9172.50000109.9N125 D128 V160 T161 G162 E163N125-S158 WeakPolarHBondContact OD1-CA 3.35Å; D128-S158 VanDerWaalsContact CG-OG 3.26Å; D128-S158 VanDerWaalsContact OD1-CB 3.24Å; D128-S158 WeakPolarHBondContact OD1-CB 3.38Å; D128-S158 PolarHBondContact OD1-OG 2.79Å; S158-V160 PolarHBondContact O-N 3.35Å; S158-V160 PolarHBondContact OG-N 3.36Å; S158-T161 VanDerWaalsContact CB-OG1 3.26Å; S158-T161 WeakPolarHBondContact CB-OG1 3.2Å; S158-T161 PolarHBondContact OG-N 2.89Å; S158-T161 VanDerWaalsContact OG-N 3.13Å; S158-T161 PolarHBondContact OG-OG1 3.46Å; S158-G162 CarbonylContact O-C 3.6Å; S158-G162 VanDerWaalsContact O-CA 3.31Å; S158-G162 WeakPolarHBondContact O-CA 3.25Å; S158-G162 PolarHBondContact O-N 3.38Å; S158-E163 PolarHBondContact N-O 2.66Å; S158-E163 PolarHBondContact O-N 3.22Å
159A98.7Very high98.3Very high2 Ų243.2 Ų43.22%0.01724%0.237CC..THydrogen-bonded Turntrans-60.4-28.3171.500000112.4T31 I32 K35 N125T31-A159 HydrophobicContact CG2-CB 3.61Å; I32-A159 HydrophobicContact CG1-CB 3.53Å; K35-A159 WeakPolarHBondContact CD-O 3.32Å; K35-A159 WeakPolarHBondContact CG-O 3.48Å; N125-A159 PolarHBondContact OD1-N 3.44Å
160V98.2Very high98.4Very high76 Ų7640.6 Ų40.646%0.46122%0.219SC..THydrogen-bonded Turntrans-78.6-48.9-177.9176.10000110.7K35 I41 S158K35-V160 WeakPolarHBondContact CE-O 3.45Å; K35-V160 PolarHBondContact NZ-O 3.29Å; I41-V160 HydrophobicContact CD1-CB 4.47Å; I41-V160 HydrophobicContact CD1-CG1 4.34Å; S158-V160 PolarHBondContact O-N 3.35Å; S158-V160 PolarHBondContact OG-N 3.36Å
161T97.8Very high98.5Very high83 Ų8343.3 Ų43.351%0.50923%0.229SC..THydrogen-bonded Turntrans-82.5-30.5-178.171.30000112.1D128 S158 E163D128-T161 HydrophobicContact CB-CG2 4.1Å; S158-T161 VanDerWaalsContact CB-OG1 3.26Å; S158-T161 WeakPolarHBondContact CB-OG1 3.2Å; S158-T161 PolarHBondContact OG-N 2.89Å; S158-T161 VanDerWaalsContact OG-N 3.13Å; S158-T161 PolarHBondContact OG-OG1 3.46Å; T161-E163 WeakPolarHBondContact OG1-CB 3.41Å; T161-E163 PolarHBondContact OG1-N 3.18Å
162G98.1Very high98.5Very high26 Ų2638.2 Ų38.227%0.26821%0.206SC..  trans95.8-0.2-172.200000113.9S158 N164 L165S158-G162 CarbonylContact O-C 3.6Å; S158-G162 VanDerWaalsContact O-CA 3.31Å; S158-G162 WeakPolarHBondContact O-CA 3.25Å; S158-G162 PolarHBondContact O-N 3.38Å; G162-N164 PolarHBondContact O-N 3.38Å; G162-L165 PolarHBondContact O-N 3.22Å
163E98.5Very high98.4Very high94 Ų9435.8 Ų35.844%0.43920%0.197SC..THydrogen-bonded Turntrans-53.5129.7-179.9-176.8-176-177.700111.8C157 S158 T161 L165C157-E163 VanDerWaalsContact CA-O 3.32Å; C157-E163 WeakPolarHBondContact CA-O 3.43Å; C157-E163 WeakPolarHBondContact CB-O 3.31Å; S158-E163 PolarHBondContact N-O 2.66Å; S158-E163 PolarHBondContact O-N 3.22Å; T161-E163 WeakPolarHBondContact OG1-CB 3.41Å; T161-E163 PolarHBondContact OG1-N 3.18Å; E163-L165 PolarHBondContact O-N 3.08Å
164N98.7Very high98.3Very high53 Ų5339.6 Ų39.628%0.28321%0.211SC..THydrogen-bonded Turntrans57.54.5177-62.1-32.5000116.7L155 G156 C157 G162 D167 G168L155-N164 HydrophobicContact CB-CB 4.47Å; G156-N164 VanDerWaalsContact O-CB 3.25Å; G156-N164 WeakPolarHBondContact O-CB 3.48Å; G156-N164 PolarHBondContact O-ND2 3.07Å; C157-N164 HydrophobicContact CB-CB 4.27Å; G162-N164 PolarHBondContact O-N 3.38Å; N164-D167 PolarHBondContact O-N 3.2Å; N164-G168 PolarHBondContact O-N 3.29Å
165L98.5Very high98.2Very high4 Ų439.9 Ų39.92%0.02121%0.213CC..Hα-helixtrans-63.7-49.1178.2-65.2-172.5000111.4I32 K35 F36 F123 C157 G162 E163 G168 I169I32-L165 HydrophobicContact CD1-CD2 4.33Å; I32-L165 HydrophobicContact CG1-CD2 3.98Å; I32-L165 HydrophobicContact CG2-CD1 4.5Å; I32-L165 HydrophobicContact CG2-CD2 4.15Å; K35-L165 HydrophobicContact CB-CD1 4.05Å; K35-L165 HydrophobicContact CG-CD1 3.79Å; F36-L165 HydrophobicContact CE1-CB 3.61Å; F36-L165 HydrophobicContact CZ-CB 3.72Å; F123-L165 HydrophobicContact CE1-CD2 4.44Å; F123-L165 HydrophobicContact CE2-CD2 4.47Å; F123-L165 HydrophobicContact CZ-CD2 4.29Å; C157-L165 HydrophobicContact CB-CD2 3.95Å; G162-L165 PolarHBondContact O-N 3.22Å; E163-L165 PolarHBondContact O-N 3.08Å; L165-G168 PolarHBondContact O-N 2.84Å; L165-I169 WeakPolarHBondContact O-CG1 3.47Å; L165-I169 PolarHBondContact O-N 3.14Å; L165-I169 VanDerWaalsContact O-N 3.14Å
166L97.7Very high98Very high98 Ų9838 Ų3851%0.51320%0.203SC..Hα-helixtrans-66.3-38.6178.5-70.5178.4000111.9F36 G168 I169 N170F36-L166 HydrophobicContact CD1-CD2 4.36Å; F36-L166 HydrophobicContact CE1-CD2 4.19Å; L166-G168 VanDerWaalsContact C-N 3.32Å; L166-G168 PolarHBondContact O-N 3.24Å; L166-I169 PolarHBondContact O-N 3.02Å; L166-N170 VanDerWaalsContact O-CB 3.29Å; L166-N170 WeakPolarHBondContact O-CB 3.46Å; L166-N170 PolarHBondContact O-N 3.11Å; L166-N170 PolarHBondContact O-ND2 3.41Å; L166-N170 PolarHBondContact O-OD1 2.76Å
167D98.6Very high97.6Very high91 Ų9139.2 Ų39.249%0.48721%0.21SC..Hα-helixtrans-63.4-40178.1-63.8-44.2000112L155 N164 N170 W171L155-D167 HydrophobicContact CD1-CB 4.28Å; N164-D167 PolarHBondContact O-N 3.2Å; D167-N170 PolarHBondContact O-N 2.94Å; D167-W171 PolarHBondContact O-N 3.01Å
168G98.7Very high97.1Very high0 Ų043.3 Ų43.30%024%0.237CC..Hα-helixtrans-61.4-48.3173.100000112.6L121 L155 N164 L165 L166 N170 W171 L172L121-G168 VanDerWaalsContact CD2-C 3.5Å; L121-G168 WeakPolarHBondContact CD2-O 3.27Å; L155-G168 VanDerWaalsContact CD1-CA 3.49Å; N164-G168 PolarHBondContact O-N 3.29Å; L165-G168 PolarHBondContact O-N 2.84Å; L166-G168 VanDerWaalsContact C-N 3.32Å; L166-G168 PolarHBondContact O-N 3.24Å; G168-N170 PolarHBondContact O-N 3.02Å; G168-W171 PolarHBondContact O-N 3.04Å; G168-L172 WeakPolarHBondContact O-CB 3.38Å; G168-L172 PolarHBondContact O-N 3.43Å
169I98.4Very high96.5Very high4 Ų447.2 Ų47.22%0.02125%0.252CS..Hα-helixtrans-65.7-38.8178-63.1-60.2000111.6F36 L62 I88 L165 L166 W171 L172 L173F36-I169 HydrophobicContact CE1-CG1 3.82Å; F36-I169 HydrophobicContact CE2-CD1 4.07Å; F36-I169 HydrophobicContact CE2-CG1 3.88Å; F36-I169 HydrophobicContact CZ-CD1 3.93Å; F36-I169 HydrophobicContact CZ-CG1 3.27Å; L62-I169 HydrophobicContact CD2-CG2 3.82Å; I88-I169 HydrophobicContact CD1-CD1 3.64Å; L165-I169 WeakPolarHBondContact O-CG1 3.47Å; L165-I169 PolarHBondContact O-N 3.14Å; L165-I169 VanDerWaalsContact O-N 3.14Å; L166-I169 PolarHBondContact O-N 3.02Å; I169-W171 VanDerWaalsContact C-N 3.33Å; I169-W171 PolarHBondContact O-N 3.12Å; I169-L172 PolarHBondContact O-N 2.97Å; I169-L173 HydrophobicContact CG2-CD1 3.96Å; I169-L173 HydrophobicContact CG2-CG 4.21Å; I169-L173 WeakPolarHBondContact O-CB 3.49Å; I169-L173 WeakPolarHBondContact O-CG 3.41Å; I169-L173 PolarHBondContact O-N 2.74Å
170N98.4Very high95.6Very high39 Ų3950.1 Ų50.121%0.20927%0.267CS..Hα-helixtrans-58.2-46.3175.4-73.7-22.9000111.3H57 M58 L166 D167 G168 K174H57-N170 PolarHBondContact NE2-OD1 3.14Å; M58-N170 HydrophobicContact SD-CB 4.23Å; M58-N170 PolarHBondContact SD-OD1 3.42Å; L166-N170 VanDerWaalsContact O-CB 3.29Å; L166-N170 WeakPolarHBondContact O-CB 3.46Å; L166-N170 PolarHBondContact O-N 3.11Å; L166-N170 PolarHBondContact O-ND2 3.41Å; L166-N170 PolarHBondContact O-OD1 2.76Å; D167-N170 PolarHBondContact O-N 2.94Å; G168-N170 PolarHBondContact O-N 3.02Å; N170-K174 VanDerWaalsContact O-CG 3.24Å; N170-K174 WeakPolarHBondContact O-CG 3.42Å; N170-K174 PolarHBondContact O-N 2.65Å; N170-K174 VanDerWaalsContact O-N 3.17Å
171W98.6Very high94.2Very high70 Ų7047.5 Ų47.527%0.26525%0.249SC..Hα-helixtrans-64.8-47176.417487.6000111.5T119 L121 L153 D167 G168 I169 L173 K174 D175T119-W171 HydrophobicContact CG2-CH2 3.65Å; T119-W171 HydrophobicContact CG2-CZ3 3.57Å; L121-W171 HydrophobicContact CB-CZ3 4.19Å; L121-W171 HydrophobicContact CD1-CE3 4.04Å; L121-W171 HydrophobicContact CD1-CZ3 4.28Å; L153-W171 HydrophobicContact CB-CD2 3.55Å; L153-W171 HydrophobicContact CB-CE3 3.54Å; L153-W171 HydrophobicContact CB-CG 4.36Å; L153-W171 HydrophobicContact CB-CH2 3.58Å; L153-W171 HydrophobicContact CB-CZ2 3.55Å; L153-W171 HydrophobicContact CB-CZ3 3.55Å; L153-W171 HydrophobicContact CD2-CB 3.75Å; L153-W171 HydrophobicContact CD2-CD2 3.47Å; L153-W171 VanDerWaalsContact CD2-CD2 3.47Å; L153-W171 HydrophobicContact CD2-CE3 3.86Å; L153-W171 HydrophobicContact CD2-CG 3.39Å; L153-W171 HydrophobicContact CG-CD2 4.13Å; L153-W171 HydrophobicContact CG-CE3 4.33Å; L153-W171 HydrophobicContact CG-CG 4.46Å; L153-W171 VanDerWaalsContact N-CH2 3.28Å; D167-W171 PolarHBondContact O-N 3.01Å; G168-W171 PolarHBondContact O-N 3.04Å; I169-W171 VanDerWaalsContact C-N 3.33Å; I169-W171 PolarHBondContact O-N 3.12Å; W171-L173 VanDerWaalsContact C-N 3.35Å; W171-L173 PolarHBondContact O-N 2.75Å; W171-K174 PolarHBondContact O-N 3.33Å; W171-D175 HydrophobicContact CZ2-CB 4.42Å; W171-D175 PolarHBondContact O-N 2.92Å
172L98.4Very high92.6Very high0 Ų046.9 Ų46.90%025%0.248CC..Hα-helixtrans-57.9-46.3-179.7177.5155000111.3V19 A86 I88 T119 L121 G168 I169 D175 V176V19-L172 HydrophobicContact CG2-CD2 4.29Å; A86-L172 HydrophobicContact CB-CD1 3.65Å; A86-L172 HydrophobicContact CB-CD2 3.66Å; A86-L172 HydrophobicContact CB-CG 3.68Å; I88-L172 HydrophobicContact CD1-CD1 4.04Å; I88-L172 HydrophobicContact CG1-CD1 3.69Å; T119-L172 HydrophobicContact CG2-CG 4.39Å; L121-L172 HydrophobicContact CB-CD1 3.81Å; L121-L172 HydrophobicContact CD2-CB 4.23Å; L121-L172 HydrophobicContact CD2-CD1 3.95Å; G168-L172 WeakPolarHBondContact O-CB 3.38Å; G168-L172 PolarHBondContact O-N 3.43Å; I169-L172 PolarHBondContact O-N 2.97Å; L172-D175 PolarHBondContact O-N 3.16Å; L172-V176 HydrophobicContact CD2-CG2 4.16Å; L172-V176 WeakPolarHBondContact O-CB 3.49Å; L172-V176 VanDerWaalsContact O-CG2 3.24Å; L172-V176 WeakPolarHBondContact O-CG2 3.24Å; L172-V176 PolarHBondContact O-N 3.23Å
173L96.8Very high90.6Very high1 Ų150.3 Ų50.31%0.00527%0.268CS..Hα-helixtrans-66.8-37.6178.7-72.3177.1000113V17 H57 M58 F60 L62 I169 W171 S177V17-L173 HydrophobicContact CB-CD2 4.27Å; V17-L173 HydrophobicContact CG1-CD2 4.29Å; V17-L173 HydrophobicContact CG2-CD2 3.95Å; H57-L173 HydrophobicContact CB-CD1 4.25Å; M58-L173 HydrophobicContact CB-CD1 4.3Å; F60-L173 HydrophobicContact CB-CD1 4.48Å; F60-L173 HydrophobicContact CB-CD2 4.11Å; F60-L173 HydrophobicContact CD2-CB 4.4Å; F60-L173 HydrophobicContact CD2-CD1 4.19Å; F60-L173 HydrophobicContact CD2-CD2 4.26Å; F60-L173 HydrophobicContact CG-CD2 4.15Å; L62-L173 HydrophobicContact CD1-CD1 3.9Å; L62-L173 HydrophobicContact CD1-CD2 3.8Å; L62-L173 HydrophobicContact CD1-CG 4.42Å; L62-L173 HydrophobicContact CD2-CD1 4.16Å; L62-L173 HydrophobicContact CD2-CD2 3.94Å; L62-L173 HydrophobicContact CD2-CG 4.24Å; L62-L173 HydrophobicContact CG-CD2 3.92Å; I169-L173 HydrophobicContact CG2-CD1 3.96Å; I169-L173 HydrophobicContact CG2-CG 4.21Å; I169-L173 WeakPolarHBondContact O-CB 3.49Å; I169-L173 WeakPolarHBondContact O-CG 3.41Å; I169-L173 PolarHBondContact O-N 2.74Å; W171-L173 VanDerWaalsContact C-N 3.35Å; W171-L173 PolarHBondContact O-N 2.75Å; L173-S177 WeakPolarHBondContact O-CB 3.26Å; L173-S177 PolarHBondContact O-N 3.3Å
174K95.8Very high88.2Confident124 Ų12457 Ų5754%0.53931%0.307SS..Hα-helixtrans-62.8-47.1174.6-73.7172-174.9178.30110.8M58 N170 W171 S177 C178M58-K174 HydrophobicContact CE-CG 4.32Å; N170-K174 VanDerWaalsContact O-CG 3.24Å; N170-K174 WeakPolarHBondContact O-CG 3.42Å; N170-K174 PolarHBondContact O-N 2.65Å; N170-K174 VanDerWaalsContact O-N 3.17Å; W171-K174 PolarHBondContact O-N 3.33Å; K174-S177 PolarHBondContact O-N 2.59Å; K174-C178 PolarHBondContact O-N 3.13Å; K174-C178 PolarHBondContact O-SG 2.6Å
175D96.6Very high87.7Confident24 Ų2457.2 Ų57.213%0.12831%0.308CS..Hα-helixtrans-64.3-49.2178.8-177.377.5000111.6T119 H151 W171 L172 S177 C178 R179T119-D175 WeakPolarHBondContact CB-OD2 3.29Å; T119-D175 HydrophobicContact CG2-CB 4.01Å; T119-D175 WeakPolarHBondContact CG2-OD2 3.41Å; T119-D175 PolarHBondContact OG1-OD2 3.41Å; H151-D175 IonicContact CE1-OD1 3.99Å; H151-D175 IonicContact CG-OD1 3.69Å; H151-D175 IonicContact ND1-OD1 2.9Å; H151-D175 PolarHBondContact ND1-OD1 2.8Å; H151-D175 IonicContact ND1-OD2 3.71Å; W171-D175 HydrophobicContact CZ2-CB 4.42Å; W171-D175 PolarHBondContact O-N 2.92Å; L172-D175 PolarHBondContact O-N 3.16Å; D175-S177 VanDerWaalsContact C-N 3.28Å; D175-S177 PolarHBondContact O-N 3.48Å; D175-C178 PolarHBondContact O-N 3.21Å; D175-R179 VanDerWaalsContact O-CG 3.27Å; D175-R179 WeakPolarHBondContact O-CG 3.31Å; D175-R179 PolarHBondContact O-N 3.23Å; D175-R179 WeakPolarHBondContact OD2-CD 3.41Å; D175-R179 IonicContact OD2-CZ 3.9Å; D175-R179 IonicContact OD2-NE 3.05Å; D175-R179 PolarHBondContact OD2-NE 3.05Å
176V94.3Very high87.1Confident0 Ų059.9 Ų59.90%032%0.323CS..Hα-helixtrans-56-44.2174.5171.10000111V17 D85 A86 T119 L172 C178 R179 I180 F181V17-V176 HydrophobicContact CG1-CG1 3.99Å; V17-V176 HydrophobicContact CG1-CG2 4.47Å; V17-V176 HydrophobicContact CG2-CG1 4Å; D85-V176 HydrophobicContact CB-CG1 4.22Å; A86-V176 HydrophobicContact CB-CG2 3.87Å; T119-V176 WeakPolarHBondContact OG1-CG2 3.43Å; L172-V176 HydrophobicContact CD2-CG2 4.16Å; L172-V176 WeakPolarHBondContact O-CB 3.49Å; L172-V176 VanDerWaalsContact O-CG2 3.24Å; L172-V176 WeakPolarHBondContact O-CG2 3.24Å; L172-V176 PolarHBondContact O-N 3.23Å; V176-C178 PolarHBondContact O-N 3.46Å; V176-R179 PolarHBondContact O-N 2.87Å; V176-I180 HydrophobicContact CG1-CD1 3.81Å; V176-I180 HydrophobicContact CG1-CG1 4.29Å; V176-I180 WeakPolarHBondContact O-CB 3.49Å; V176-I180 PolarHBondContact O-N 2.87Å; V176-F181 HydrophobicContact CG1-CE2 4.45Å
177S91.2Very high86.6Confident34 Ų3457.8 Ų57.824%0.23831%0.312CS..Hα-helixtrans-64.2-42.2-179.2-176.50000112.8L173 K174 D175 R179 F181 S182L173-S177 WeakPolarHBondContact O-CB 3.26Å; L173-S177 PolarHBondContact O-N 3.3Å; K174-S177 PolarHBondContact O-N 2.59Å; D175-S177 VanDerWaalsContact C-N 3.28Å; D175-S177 PolarHBondContact O-N 3.48Å; S177-R179 PolarHBondContact O-N 2.61Å; S177-F181 PolarHBondContact O-N 3.45Å; S177-S182 PolarHBondContact O-N 3.22Å
178C89Confident85.9Confident86 Ų8655.9 Ų55.958%0.58130%0.302SS*.Hα-helixtrans-61.8-31.7176.7-72.70000112.1K174 D175 V176 S182K174-C178 PolarHBondContact O-N 3.13Å; K174-C178 PolarHBondContact O-SG 2.6Å; D175-C178 PolarHBondContact O-N 3.21Å; V176-C178 PolarHBondContact O-N 3.46Å; C178-S182 WeakPolarHBondContact CA-OG 3.3Å; C178-S182 WeakPolarHBondContact O-CB 3.35Å; C178-S182 PolarHBondContact O-OG 2.83Å
179R85.6Confident85Confident82 Ų8259.4 Ų59.431%0.30932%0.321SS..Hα-helixtrans-88.2-37.1-175.8-62.5179.6-37.3115.58.8113.8D85 G117 T119 D175 V176 S177D85-R179 PolarHBondContact O-NH2 3.26Å; G117-R179 VanDerWaalsContact O-CZ 3.26Å; G117-R179 PolarHBondContact O-NH1 3.14Å; G117-R179 PolarHBondContact O-NH2 3.17Å; T119-R179 PolarHBondContact OG1-NE 3.43Å; T119-R179 VanDerWaalsContact OG1-NE 3.11Å; T119-R179 PolarHBondContact OG1-NH2 3.41Å; D175-R179 VanDerWaalsContact O-CG 3.27Å; D175-R179 WeakPolarHBondContact O-CG 3.31Å; D175-R179 PolarHBondContact O-N 3.23Å; D175-R179 WeakPolarHBondContact OD2-CD 3.41Å; D175-R179 IonicContact OD2-CZ 3.9Å; D175-R179 IonicContact OD2-NE 3.05Å; D175-R179 PolarHBondContact OD2-NE 3.05Å; V176-R179 PolarHBondContact O-N 2.87Å; S177-R179 PolarHBondContact O-N 2.61Å
180I78.7Confident84.2Confident63 Ų6363.1 Ų63.132%0.32334%0.341SS..Hα-helixtrans-104.5-34.5-170.5-55.9-172.8000112.7D85 V176D85-I180 HydrophobicContact CB-CD1 3.86Å; D85-I180 WeakPolarHBondContact OD1-CD1 3.38Å; V176-I180 HydrophobicContact CG1-CD1 3.81Å; V176-I180 HydrophobicContact CG1-CG1 4.29Å; V176-I180 WeakPolarHBondContact O-CB 3.49Å; V176-I180 PolarHBondContact O-N 2.87Å
181F70.3Confident83.1Confident21 Ų2164.8 Ų64.89%0.09235%0.351CS..THydrogen-bonded Turntrans-110.7-9.1-169-56.1-56.6000114.6K11 Q12 V17 F60 V176 S177 S183K11-F181 HydrophobicContact CG-CE1 4.28Å; Q12-F181 HydrophobicContact CB-CD1 4.22Å; Q12-F181 HydrophobicContact CG-CD1 4.13Å; Q12-F181 PolarHBondContact NE2-O 2.99Å; V17-F181 HydrophobicContact CG2-CE2 4.07Å; V17-F181 HydrophobicContact CG2-CZ 4.42Å; F60-F181 HydrophobicContact CD1-CD2 4.39Å; F60-F181 AromaticContact CD1-CE2 3.92Å; F60-F181 HydrophobicContact CD1-CE2 3.92Å; F60-F181 AromaticContact CE1-CD2 3.5Å; F60-F181 HydrophobicContact CE1-CD2 3.5Å; F60-F181 AromaticContact CE1-CE2 3.47Å; F60-F181 HydrophobicContact CE1-CE2 3.47Å; F60-F181 VanDerWaalsContact CE1-CE2 3.47Å; F60-F181 HydrophobicContact CE1-CZ 4.46Å; F60-F181 HydrophobicContact CZ-CD2 4.26Å; V176-F181 HydrophobicContact CG1-CE2 4.45Å; S177-F181 PolarHBondContact O-N 3.45Å; F181-S183 PolarHBondContact O-N 3.38Å
182S63.9Low82Confident71 Ų7164.4 Ų64.450%0.49736%0.357SS..  trans-62.6122.7169.7-58.80000109.2S177 C178 D184S177-S182 PolarHBondContact O-N 3.22Å; C178-S182 WeakPolarHBondContact CA-OG 3.3Å; C178-S182 WeakPolarHBondContact O-CB 3.35Å; C178-S182 PolarHBondContact O-OG 2.83Å; S182-D184 PolarHBondContact O-N 3.17Å
183S55.7Low80.6Confident97 Ų9769.8 Ų69.868%0.67839%0.387SS*.  trans-72.4112.7168.5-52.30000107.6Q12 F181Q12-S183 PolarHBondContact NE2-OG 3.32Å; F181-S183 PolarHBondContact O-N 3.38Å
184D49.2Very low79.1Confident234 Ų23476 Ų76100%1.25142%0.422SS*.  trans-66.30147.9-68.5-29.9000109.4S182S182-D184 PolarHBondContact O-N 3.17Å

Retrieved 184 of 184 residues in 423.5 ms (Link to these results)

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