A0A077ZEQ6_TRITR Loading...

Heme response regulator HssR

Member of the two-component regulatory system HssS/HssR involved in intracellular heme homeostasis and tempering of staphylococcal virulence. Phosphorylated HssR binds to a direct repeat sequence within hrtAB promoter and activates the expression of hrtAB, an efflux pump, in response to extracellular heme, hemin, hemoglobin or blood.

AlphaFold DB , UniProt , Accession A0A077ZEQ6, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 193 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
1M59.9Low70.8Confident158 Ų15859.6 Ų59.678%0.77832%0.32SS*.  0126.60-167.7179.4-72.700106D5 I9M1-D5 WeakPolarHBondContact CA-OD2 3.17Å; M1-D5 HydrophobicContact CG-CB 3.49Å; M1-D5 VanDerWaalsContact CG-CB 3.49Å; M1-I9 HydrophobicContact CE-CD1 3.6Å; M1-I9 HydrophobicContact SD-CD1 3.84Å
2N78Confident70.6Confident23 Ų2368.8 Ų68.812%0.12336%0.355CS..  trans-99.1178.1174.458.726.7000110.1V4 D5 A6 P25 D26N2-V4 VanDerWaalsContact C-N 3.25Å; N2-V4 PolarHBondContact O-N 3.28Å; N2-V4 PolarHBondContact OD1-N 3.14Å; N2-D5 PolarHBondContact N-OD2 2.72Å; N2-D5 PolarHBondContact O-N 3.08Å; N2-D5 VanDerWaalsContact OD1-CG 3.23Å; N2-D5 PolarHBondContact OD1-N 3.11Å; N2-D5 PolarHBondContact OD1-OD2 2.98Å; N2-A6 PolarHBondContact O-N 3.38Å; N2-P25 HydrophobicContact CB-CG 4.43Å; N2-P25 WeakPolarHBondContact CB-O 3.15Å; N2-D26 HydrophobicContact CB-CB 4.45Å; N2-D26 PolarHBondContact ND2-OD2 2.94Å
3G67.4Low70Confident0 Ų073.2 Ų73.20%037%0.373CS..Hα-helixtrans-61.1-31.8177.300000114A6 L7G3-A6 WeakPolarHBondContact O-CB 2.78Å; G3-A6 PolarHBondContact O-N 3.16Å; G3-L7 PolarHBondContact O-N 3.2Å; G3-L7 VanDerWaalsContact O-N 3.12Å
4V72.8Confident70.1Confident64 Ų6480.4 Ų80.439%0.38840%0.401SS..Hα-helixtrans-67.3-43.2178.7179.40000111.7N2 A6 L7 N8 M27N2-V4 VanDerWaalsContact C-N 3.25Å; N2-V4 PolarHBondContact O-N 3.28Å; N2-V4 PolarHBondContact OD1-N 3.14Å; V4-A6 VanDerWaalsContact C-N 3.26Å; V4-A6 PolarHBondContact O-N 2.84Å; V4-L7 PolarHBondContact O-N 3.05Å; V4-N8 PolarHBondContact O-N 2.84Å; V4-N8 PolarHBondContact O-ND2 3.45Å; V4-M27 HydrophobicContact CG2-CB 4.23Å; V4-M27 HydrophobicContact CG2-CE 4.08Å
5D72.8Confident70.9Confident74 Ų7478.4 Ų78.440%0.39639%0.391SS..Hα-helixtrans-59.8-39.3174.1-68.3-28.5000111M1 N2 N8 I9M1-D5 WeakPolarHBondContact CA-OD2 3.17Å; M1-D5 HydrophobicContact CG-CB 3.49Å; M1-D5 VanDerWaalsContact CG-CB 3.49Å; N2-D5 PolarHBondContact N-OD2 2.72Å; N2-D5 PolarHBondContact O-N 3.08Å; N2-D5 VanDerWaalsContact OD1-CG 3.23Å; N2-D5 PolarHBondContact OD1-N 3.11Å; N2-D5 PolarHBondContact OD1-OD2 2.98Å; D5-N8 PolarHBondContact O-N 2.92Å; D5-I9 WeakPolarHBondContact O-CG1 3.42Å; D5-I9 PolarHBondContact O-N 2.75Å
6A70.2Confident71.7Confident19 Ų1976.6 Ų76.616%0.15738%0.384CS..Hα-helixtrans-64.9-4418000000112.2N2 G3 V4 N8 I9 L10 L32N2-A6 PolarHBondContact O-N 3.38Å; G3-A6 WeakPolarHBondContact O-CB 2.78Å; G3-A6 PolarHBondContact O-N 3.16Å; V4-A6 VanDerWaalsContact C-N 3.26Å; V4-A6 PolarHBondContact O-N 2.84Å; A6-N8 VanDerWaalsContact C-N 3.33Å; A6-N8 PolarHBondContact O-N 3.42Å; A6-I9 PolarHBondContact O-N 3.32Å; A6-I9 VanDerWaalsContact O-N 3.14Å; A6-L10 PolarHBondContact O-N 3.38Å; A6-L10 VanDerWaalsContact O-N 3.14Å; A6-L32 HydrophobicContact CB-CD1 4.33Å; A6-L32 HydrophobicContact CB-CD2 4.22Å
7L73.4Confident72.9Confident46 Ų4673.7 Ų73.724%0.24137%0.369CS..Hα-helixtrans-59.5-42.8174.8-68.9173.6000111.8G3 V4 I9 L10 D11 M27 L32 L36G3-L7 PolarHBondContact O-N 3.2Å; G3-L7 VanDerWaalsContact O-N 3.12Å; V4-L7 PolarHBondContact O-N 3.05Å; L7-I9 PolarHBondContact O-N 3.06Å; L7-L10 HydrophobicContact CD2-CD1 4.39Å; L7-L10 PolarHBondContact O-N 3.4Å; L7-D11 PolarHBondContact O-N 3.02Å; L7-M27 HydrophobicContact CD1-CE 4.16Å; L7-M27 HydrophobicContact CD1-SD 4.23Å; L7-L32 HydrophobicContact CD2-CD1 4.08Å; L7-L32 HydrophobicContact CG-CD1 3.99Å; L7-L36 HydrophobicContact CD2-CD2 3.65Å; L7-L36 HydrophobicContact CD2-CG 4.25Å
8N72.9Confident74.1Confident79 Ų7970.7 Ų70.742%0.42235%0.354SS..Hα-helixtrans-62.8-26.2177.1-75.2-51.4000114V4 D5 A6 K12V4-N8 PolarHBondContact O-N 2.84Å; V4-N8 PolarHBondContact O-ND2 3.45Å; D5-N8 PolarHBondContact O-N 2.92Å; A6-N8 VanDerWaalsContact C-N 3.33Å; A6-N8 PolarHBondContact O-N 3.42Å; N8-K12 WeakPolarHBondContact O-CD 3.39Å; N8-K12 WeakPolarHBondContact O-CG 3.34Å
9I73.9Confident75.3Confident52 Ų5271.2 Ų71.227%0.26736%0.358SS..Hα-helixtrans-78.4-43.8176.6-69.1168.3000110.3M1 D5 A6 L7 D11 K12 Q13 I15M1-I9 HydrophobicContact CE-CD1 3.6Å; M1-I9 HydrophobicContact SD-CD1 3.84Å; D5-I9 WeakPolarHBondContact O-CG1 3.42Å; D5-I9 PolarHBondContact O-N 2.75Å; A6-I9 PolarHBondContact O-N 3.32Å; A6-I9 VanDerWaalsContact O-N 3.14Å; L7-I9 PolarHBondContact O-N 3.06Å; I9-D11 PolarHBondContact O-N 3.18Å; I9-K12 CarbonylContact O-C 3.12Å; I9-K12 PolarHBondContact O-N 2.88Å; I9-Q13 HydrophobicContact CG2-CB 4.3Å; I9-Q13 PolarHBondContact O-N 2.85Å; I9-I15 HydrophobicContact CG2-CD1 4.05Å; I9-I15 HydrophobicContact CG2-CG1 4.44Å
10L68.8Low76.3Confident20 Ų2068.1 Ų68.111%0.10534%0.342CS..Hα-helixtrans-57.8-36.6178.4-74.6162.6000112.6A6 L7 K12 Q13 I15 I18 L36 L43A6-L10 PolarHBondContact O-N 3.38Å; A6-L10 VanDerWaalsContact O-N 3.14Å; L7-L10 HydrophobicContact CD2-CD1 4.39Å; L7-L10 PolarHBondContact O-N 3.4Å; L10-K12 PolarHBondContact O-N 2.93Å; L10-Q13 VanDerWaalsContact O-O 3.08Å; L10-I15 HydrophobicContact CD2-CB 3.54Å; L10-I15 HydrophobicContact CD2-CG1 3.56Å; L10-I15 HydrophobicContact CD2-CG2 4.2Å; L10-I15 HydrophobicContact CG-CG1 4.28Å; L10-I18 HydrophobicContact CD1-CD1 4.07Å; L10-I18 HydrophobicContact CD2-CD1 4.46Å; L10-L36 HydrophobicContact CD1-CD2 3.33Å; L10-L43 HydrophobicContact CD2-CD1 4.07Å
11D68.3Low77.2Confident121 Ų12166.9 Ų66.965%0.64734%0.337SS*.THydrogen-bonded Turntrans-67.5-19.5176.2-71.5-17.4000113.5L7 I9L7-D11 PolarHBondContact O-N 3.02Å; I9-D11 PolarHBondContact O-N 3.18Å
12K68.5Low78.9Confident169 Ų16959.4 Ų59.474%0.73530%0.301SS*.THydrogen-bonded Turntrans-112.7-18.4-173.2-65.5176.4-173.7168.70113.5N8 I9 L10N8-K12 WeakPolarHBondContact O-CD 3.39Å; N8-K12 WeakPolarHBondContact O-CG 3.34Å; I9-K12 CarbonylContact O-C 3.12Å; I9-K12 PolarHBondContact O-N 2.88Å; L10-K12 PolarHBondContact O-N 2.93Å
13Q63.6Low79.6Confident126 Ų12664.7 Ų64.759%0.58933%0.326SS*.SBendtrans-142.5142.1-170.7-62.6-172.2-27.400110.1I9 L10 I15I9-Q13 HydrophobicContact CG2-CB 4.3Å; I9-Q13 PolarHBondContact O-N 2.85Å; L10-Q13 VanDerWaalsContact O-O 3.08Å; Q13-I15 HydrophobicContact CB-CD1 4.41Å; Q13-I15 PolarHBondContact O-N 2.73Å
14F71.4Confident80.7Confident175 Ų17566.3 Ų66.377%0.76833%0.334SS*.  trans-72.6125.1170.1-167.2-104.6000109.4D16F14-D16 WeakPolarHBondContact CE1-OD1 3.4Å
15I81.9Confident81.4Confident50 Ų5067.4 Ų67.426%0.25634%0.342SS..  trans-120.6125.6178.8-56.9-63.2000108.3I9 L10 Q13 L17 I18 L43I9-I15 HydrophobicContact CG2-CD1 4.05Å; I9-I15 HydrophobicContact CG2-CG1 4.44Å; L10-I15 HydrophobicContact CD2-CB 3.54Å; L10-I15 HydrophobicContact CD2-CG1 3.56Å; L10-I15 HydrophobicContact CD2-CG2 4.2Å; L10-I15 HydrophobicContact CG-CG1 4.28Å; Q13-I15 HydrophobicContact CB-CD1 4.41Å; Q13-I15 PolarHBondContact O-N 2.73Å; I15-L17 VanDerWaalsContact CG2-O 3.31Å; I15-L17 WeakPolarHBondContact CG2-O 3.4Å; I15-I18 HydrophobicContact CG2-CG1 4.09Å; I15-L43 HydrophobicContact CB-CD1 4.09Å; I15-L43 HydrophobicContact CG2-CD1 3.86Å; I15-L43 VanDerWaalsContact O-CD1 3.22Å; I15-L43 WeakPolarHBondContact O-CD1 3.39Å
16D83.8Confident82Confident50 Ų5070.5 Ų70.527%0.26736%0.359SS..SBendtrans-87.4-25.9-178.3-64.5-72.4000113.1F14 P44 L86 I91F14-D16 WeakPolarHBondContact CE1-OD1 3.4Å; D16-P44 WeakPolarHBondContact O-CD 3.17Å; D16-L86 HydrophobicContact CB-CD2 3.75Å; D16-I91 HydrophobicContact CB-CG2 3.98Å; D16-I91 WeakPolarHBondContact O-CD1 3.48Å; D16-I91 VanDerWaalsContact OD1-CG2 3.24Å; D16-I91 WeakPolarHBondContact OD1-CG2 3.37Å
17L92.4Very high83Confident27 Ų2771.2 Ų71.214%0.14136%0.359CS..  trans-159.1143.4-177.1179.3147.4000110I15 I19 P44 V82 L85 L86I15-L17 VanDerWaalsContact CG2-O 3.31Å; I15-L17 WeakPolarHBondContact CG2-O 3.4Å; L17-I19 HydrophobicContact CD2-CD1 4.17Å; L17-I19 HydrophobicContact CD2-CG1 3.42Å; L17-I19 VanDerWaalsContact CD2-CG1 3.42Å; L17-P44 WeakPolarHBondContact CA-O 3.28Å; L17-P44 HydrophobicContact CB-CB 4.37Å; L17-P44 HydrophobicContact CD1-CB 3.84Å; L17-P44 HydrophobicContact CG-CB 4Å; L17-V82 HydrophobicContact CD1-CG1 4.22Å; L17-V82 HydrophobicContact CD2-CG2 4.4Å; L17-L85 HydrophobicContact CD1-CB 3.7Å; L17-L85 HydrophobicContact CD1-CD1 3.9Å; L17-L85 HydrophobicContact CD1-CG 4.48Å; L17-L86 HydrophobicContact CB-CD2 3.89Å; L17-L86 HydrophobicContact CD1-CD2 4.35Å; L17-L86 HydrophobicContact CD1-CG 4.18Å
18I94.3Very high84Confident19 Ų1971 Ų7110%0.09736%0.359CS..EExtended strand (participates in β ladder)trans-109.1127.2174.4-66.4169.9000109.3L10 I15 L36 L43 P44 I45 L46L10-I18 HydrophobicContact CD1-CD1 4.07Å; L10-I18 HydrophobicContact CD2-CD1 4.46Å; I15-I18 HydrophobicContact CG2-CG1 4.09Å; I18-L36 HydrophobicContact CD1-CD1 3.42Å; I18-L36 VanDerWaalsContact CD1-CD1 3.42Å; I18-L43 HydrophobicContact CD1-CD1 3.91Å; I18-L43 HydrophobicContact CD1-CD2 4.3Å; I18-L43 HydrophobicContact CD1-CG 4.3Å; I18-L43 HydrophobicContact CG1-CD1 3.9Å; I18-L43 HydrophobicContact CG1-CG 4.5Å; I18-P44 PolarHBondContact N-O 2.96Å; I18-I45 HydrophobicContact CB-CG1 4.37Å; I18-I45 HydrophobicContact CG2-CG2 4.47Å; I18-I45 CarbonylContact O-C 3.51Å; I18-I45 WeakPolarHBondContact O-CA 3.36Å; I18-L46 PolarHBondContact O-N 2.93Å
19I96.1Very high85Confident81 Ų8167.3 Ų67.342%0.41534%0.339SS..EExtended strand (participates in β ladder)trans-104.9118.1163.8-54.8-176.4000107.3L17 L46 I48 M78 V82L17-I19 HydrophobicContact CD2-CD1 4.17Å; L17-I19 HydrophobicContact CD2-CG1 3.42Å; L17-I19 VanDerWaalsContact CD2-CG1 3.42Å; I19-L46 CarbonylContact C-O 3.6Å; I19-L46 VanDerWaalsContact CA-O 3.32Å; I19-L46 WeakPolarHBondContact CA-O 3.33Å; I19-L46 HydrophobicContact CD1-CD2 4.32Å; I19-L46 HydrophobicContact CG1-CB 4.45Å; I19-L46 HydrophobicContact CG1-CD2 4.25Å; I19-I48 HydrophobicContact CG2-CB 4.46Å; I19-I48 HydrophobicContact CG2-CD1 3.31Å; I19-I48 HydrophobicContact CG2-CG1 3.7Å; I19-M78 HydrophobicContact CD1-SD 4.38Å; I19-V82 HydrophobicContact CD1-CG2 3.97Å
20S95.4Very high86.1Confident8 Ų864.9 Ų64.96%0.05633%0.326CS..EExtended strand (participates in β ladder)trans-125.7144.9-177.1-167.40000112.2M24 L46 F47 I48S20-M24 VanDerWaalsContact OG-CE 3.25Å; S20-M24 WeakPolarHBondContact OG-CE 3.23Å; S20-L46 PolarHBondContact N-O 3.13Å; S20-F47 CarbonylContact O-C 3.51Å; S20-F47 WeakPolarHBondContact O-CA 3.44Å; S20-I48 PolarHBondContact O-N 3.29Å
21D95.2Very high87.3Confident43 Ų4368.2 Ų68.223%0.2334%0.341CS..  trans-79.5154.4157.9-158.4-31.6000108.8M23 M24 G29 I48 K71D21-M23 PolarHBondContact OD1-N 2.84Å; D21-M24 HydrophobicContact CB-CG 4.07Å; D21-G29 WeakPolarHBondContact O-CA 3.17Å; D21-I48 WeakPolarHBondContact CA-O 3.46Å; D21-K71 IonicContact OD2-NZ 3.28Å; D21-K71 PolarHBondContact OD2-NZ 3.44Å
22I95.6Very high88.6Confident2 Ų262.6 Ų62.61%0.0131%0.311CS..SBendtrans-81.8-42.2169.6-59.8-177.2000109.7M24 D28 G29 Y30 F47 T49 K51 Y68I22-M24 VanDerWaalsContact C-N 3.27Å; I22-M24 PolarHBondContact O-N 2.83Å; I22-D28 WeakPolarHBondContact O-CB 3.45Å; I22-G29 PolarHBondContact O-N 2.84Å; I22-Y30 HydrophobicContact CD1-CE1 3.85Å; I22-Y30 HydrophobicContact CD1-CE2 4.2Å; I22-Y30 HydrophobicContact CG2-CD2 3.58Å; I22-Y30 HydrophobicContact CG2-CE2 3.39Å; I22-Y30 HydrophobicContact CG2-CG 4.29Å; I22-F47 HydrophobicContact CD1-CD2 3.58Å; I22-F47 HydrophobicContact CD1-CE2 3.98Å; I22-F47 HydrophobicContact CD1-CG 4.32Å; I22-F47 HydrophobicContact CG1-CB 4.44Å; I22-F47 HydrophobicContact CG1-CD2 3.62Å; I22-F47 HydrophobicContact CG1-CE2 3.89Å; I22-F47 HydrophobicContact CG1-CG 4.02Å; I22-T49 HydrophobicContact CD1-CG2 3.67Å; I22-T49 HydrophobicContact CG1-CG2 4.02Å; I22-K51 HydrophobicContact CB-CD 4.35Å; I22-K51 HydrophobicContact CD1-CD 4.35Å; I22-K51 HydrophobicContact CG2-CD 3.86Å; I22-Y68 HydrophobicContact CD1-CE2 3.7Å; I22-Y68 WeakPolarHBondContact CD1-OH 3.26Å
23M92.3Very high89.9Confident133 Ų13354.6 Ų54.666%0.65528%0.277SS*.SBendtrans-85.368.9-174.3-62.7-62.5-61.400110.7D21 K51D21-M23 PolarHBondContact OD1-N 2.84Å; M23-K51 HydrophobicContact SD-CD 4.27Å
24M91.6Very high91.5Very high35 Ų3553 Ų5317%0.17227%0.269CS..  trans-103.7149.9175.8-64.5-169-60.600111.3S20 D21 I22 M27 L32S20-M24 VanDerWaalsContact OG-CE 3.25Å; S20-M24 WeakPolarHBondContact OG-CE 3.23Å; D21-M24 HydrophobicContact CB-CG 4.07Å; I22-M24 VanDerWaalsContact C-N 3.27Å; I22-M24 PolarHBondContact O-N 2.83Å; M24-M27 WeakPolarHBondContact CB-O 3.33Å; M24-L32 HydrophobicContact CE-CD2 4.1Å
25P87.2Confident92.6Very high87 Ų8746.5 Ų46.557%0.56525%0.245SC*.SBendtrans-71.3158.5171.430.8-33.8000111.2N2 M27N2-P25 HydrophobicContact CB-CG 4.43Å; N2-P25 WeakPolarHBondContact CB-O 3.15Å; P25-M27 PolarHBondContact O-N 3.47Å
26D86.1Confident93.2Very high138 Ų13844.1 Ų44.174%0.73823%0.233SC*.SBendtrans65-51.2176.2-48.2-50.4000116.4N2N2-D26 HydrophobicContact CB-CB 4.45Å; N2-D26 PolarHBondContact ND2-OD2 2.94Å
27M89.8Confident93.6Very high34 Ų3444.4 Ų44.417%0.16723%0.231CC..SBendtrans-138117.1174.7177.9-177-74.800107.5V4 L7 M24 P25 E31 L32V4-M27 HydrophobicContact CG2-CB 4.23Å; V4-M27 HydrophobicContact CG2-CE 4.08Å; L7-M27 HydrophobicContact CD1-CE 4.16Å; L7-M27 HydrophobicContact CD1-SD 4.23Å; M24-M27 WeakPolarHBondContact CB-O 3.33Å; P25-M27 PolarHBondContact O-N 3.47Å; M27-E31 WeakPolarHBondContact CA-OE2 3.41Å; M27-E31 HydrophobicContact CG-CB 3.71Å; M27-L32 HydrophobicContact CG-CB 4.4Å; M27-L32 HydrophobicContact SD-CB 4.12Å; M27-L32 HydrophobicContact SD-CD1 4.28Å
28D94.1Very high93.7Very high43 Ų4350.5 Ų50.523%0.2326%0.258CS..  trans-73.7167.2-179.591.510.9000111.2I22 Y30 E31 L32I22-D28 WeakPolarHBondContact O-CB 3.45Å; D28-Y30 VanDerWaalsContact C-N 3.26Å; D28-Y30 PolarHBondContact O-N 3.34Å; D28-Y30 VanDerWaalsContact OD1-CA 3.29Å; D28-Y30 WeakPolarHBondContact OD1-CA 3.2Å; D28-Y30 VanDerWaalsContact OD1-CB 3.25Å; D28-Y30 WeakPolarHBondContact OD1-CB 3.49Å; D28-Y30 PolarHBondContact OD1-N 3.43Å; D28-E31 PolarHBondContact N-OE2 2.85Å; D28-E31 PolarHBondContact O-N 3.4Å; D28-E31 PolarHBondContact OD1-N 2.9Å; D28-L32 PolarHBondContact O-N 3.5Å
29G94.2Very high93.5Very high0 Ų052.9 Ų52.90%028%0.281CS..Hα-helixtrans-64.9-28.9-178.300000113.6D21 I22 A33 F47D21-G29 WeakPolarHBondContact O-CA 3.17Å; I22-G29 PolarHBondContact O-N 2.84Å; G29-A33 WeakPolarHBondContact O-CB 3.12Å; G29-A33 PolarHBondContact O-N 2.95Å; G29-F47 WeakPolarHBondContact O-CZ 3.41Å
30Y96.7Very high93.1Very high2 Ų251.7 Ų51.71%0.00829%0.288CS..Hα-helixtrans-69.2-47175.4-63.9-59.2000111I22 D28 L32 A33 E34 F47 D56 R59 I63I22-Y30 HydrophobicContact CD1-CE1 3.85Å; I22-Y30 HydrophobicContact CD1-CE2 4.2Å; I22-Y30 HydrophobicContact CG2-CD2 3.58Å; I22-Y30 HydrophobicContact CG2-CE2 3.39Å; I22-Y30 HydrophobicContact CG2-CG 4.29Å; D28-Y30 VanDerWaalsContact C-N 3.26Å; D28-Y30 PolarHBondContact O-N 3.34Å; D28-Y30 VanDerWaalsContact OD1-CA 3.29Å; D28-Y30 WeakPolarHBondContact OD1-CA 3.2Å; D28-Y30 VanDerWaalsContact OD1-CB 3.25Å; D28-Y30 WeakPolarHBondContact OD1-CB 3.49Å; D28-Y30 PolarHBondContact OD1-N 3.43Å; Y30-L32 VanDerWaalsContact C-N 3.3Å; Y30-L32 PolarHBondContact O-N 3.49Å; Y30-A33 PolarHBondContact O-N 2.92Å; Y30-E34 WeakPolarHBondContact O-CB 3.29Å; Y30-E34 PolarHBondContact O-N 3.09Å; Y30-F47 AromaticContact CD1-CE2 3.78Å; Y30-F47 HydrophobicContact CD1-CE2 3.78Å; Y30-F47 HydrophobicContact CD1-CZ 4.42Å; Y30-F47 AromaticContact CE1-CE2 3.95Å; Y30-F47 HydrophobicContact CE1-CE2 3.95Å; Y30-D56 VanDerWaalsContact OH-CA 3.31Å; Y30-D56 WeakPolarHBondContact OH-CA 3.39Å; Y30-D56 WeakPolarHBondContact OH-CB 3.25Å; Y30-D56 PolarHBondContact OH-O 2.84Å; Y30-D56 PolarHBondContact OH-OD1 3.15Å; Y30-R59 HydrophobicContact CD1-CG 4.03Å; Y30-R59 VanDerWaalsContact CD2-CZ 3.46Å; Y30-R59 HydrophobicContact CE1-CB 4.08Å; Y30-R59 HydrophobicContact CE1-CG 3.82Å; Y30-I63 HydrophobicContact CD1-CD1 3.62Å; Y30-I63 HydrophobicContact CG-CD1 4.09Å
31E95.8Very high92.7Very high89 Ų8955 Ų5542%0.41630%0.3SS..Hα-helixtrans-60.4-40.7177.1-67.8175.3124.800111.3M27 D28 S35M27-E31 WeakPolarHBondContact CA-OE2 3.41Å; M27-E31 HydrophobicContact CG-CB 3.71Å; D28-E31 PolarHBondContact N-OE2 2.85Å; D28-E31 PolarHBondContact O-N 3.4Å; D28-E31 PolarHBondContact OD1-N 2.9Å; E31-S35 VanDerWaalsContact O-CB 3.31Å; E31-S35 WeakPolarHBondContact O-CB 3.17Å; E31-S35 PolarHBondContact O-N 3.29Å; E31-S35 PolarHBondContact O-OG 3.03Å
32L94.7Very high92.3Very high4 Ų461.4 Ų61.42%0.02133%0.329CS..Hα-helixtrans-60.8-51.6173.4174.962.6000111.3A6 L7 M24 M27 D28 Y30 E34 S35 L36A6-L32 HydrophobicContact CB-CD1 4.33Å; A6-L32 HydrophobicContact CB-CD2 4.22Å; L7-L32 HydrophobicContact CD2-CD1 4.08Å; L7-L32 HydrophobicContact CG-CD1 3.99Å; M24-L32 HydrophobicContact CE-CD2 4.1Å; M27-L32 HydrophobicContact CG-CB 4.4Å; M27-L32 HydrophobicContact SD-CB 4.12Å; M27-L32 HydrophobicContact SD-CD1 4.28Å; D28-L32 PolarHBondContact O-N 3.5Å; Y30-L32 VanDerWaalsContact C-N 3.3Å; Y30-L32 PolarHBondContact O-N 3.49Å; L32-E34 VanDerWaalsContact C-N 3.33Å; L32-E34 PolarHBondContact O-N 2.83Å; L32-S35 PolarHBondContact O-N 3.11Å; L32-L36 HydrophobicContact CD1-CD1 3.96Å; L32-L36 HydrophobicContact CD1-CG 4.15Å; L32-L36 HydrophobicContact CG-CD1 3.95Å; L32-L36 VanDerWaalsContact O-CG 3.24Å; L32-L36 WeakPolarHBondContact O-CG 3.43Å; L32-L36 PolarHBondContact O-N 3.38Å
33A96.3Very high92Very high1 Ų162.2 Ų62.21%0.00833%0.333CS..Hα-helixtrans-63-40.3-178.300000112.2G29 Y30 L36 R37 I45 F47 I63 V65G29-A33 WeakPolarHBondContact O-CB 3.12Å; G29-A33 PolarHBondContact O-N 2.95Å; Y30-A33 PolarHBondContact O-N 2.92Å; A33-L36 PolarHBondContact O-N 3.12Å; A33-R37 VanDerWaalsContact O-CG 3.27Å; A33-R37 WeakPolarHBondContact O-CG 3.47Å; A33-R37 PolarHBondContact O-N 2.77Å; A33-I45 HydrophobicContact CB-CD1 4.07Å; A33-F47 HydrophobicContact CB-CE1 4.27Å; A33-F47 HydrophobicContact CB-CZ 3.82Å; A33-I63 HydrophobicContact CB-CG2 3.75Å; A33-V65 HydrophobicContact CB-CG2 3.93Å
34E96.7Very high92.1Very high91 Ų9156 Ų5643%0.42530%0.302SS..Hα-helixtrans-61.6-50.7175-174.4166.4-13500110.7Y30 L32 L36 R37 E38 I63Y30-E34 WeakPolarHBondContact O-CB 3.29Å; Y30-E34 PolarHBondContact O-N 3.09Å; L32-E34 VanDerWaalsContact C-N 3.33Å; L32-E34 PolarHBondContact O-N 2.83Å; E34-L36 VanDerWaalsContact C-N 3.29Å; E34-L36 PolarHBondContact O-N 3.08Å; E34-R37 PolarHBondContact O-N 3.1Å; E34-R37 VanDerWaalsContact O-N 3.16Å; E34-E38 HydrophobicContact CG-CG 4.49Å; E34-E38 WeakPolarHBondContact O-CB 3.3Å; E34-E38 WeakPolarHBondContact O-CG 3.38Å; E34-E38 PolarHBondContact O-N 3.23Å; E34-I63 HydrophobicContact CB-CG2 4.06Å
35S94.5Very high92.3Very high39 Ų3954.4 Ų54.427%0.27329%0.294SS..Hα-helixtrans-57.2-41.3178-59.80000112.5E31 L32 A39E31-S35 VanDerWaalsContact O-CB 3.31Å; E31-S35 WeakPolarHBondContact O-CB 3.17Å; E31-S35 PolarHBondContact O-N 3.29Å; E31-S35 PolarHBondContact O-OG 3.03Å; L32-S35 PolarHBondContact O-N 3.11Å; S35-A39 VanDerWaalsContact O-CB 3.27Å; S35-A39 WeakPolarHBondContact O-CB 3.48Å; S35-A39 PolarHBondContact O-N 3.46Å
36L93.6Very high92.8Very high0 Ų050.2 Ų50.20%027%0.268CS..Hα-helixtrans-64.7-46.4177.9-72169.2000111.8L7 L10 I18 L32 A33 E34 A39 G40 Y41 I45L7-L36 HydrophobicContact CD2-CD2 3.65Å; L7-L36 HydrophobicContact CD2-CG 4.25Å; L10-L36 HydrophobicContact CD1-CD2 3.33Å; I18-L36 HydrophobicContact CD1-CD1 3.42Å; I18-L36 VanDerWaalsContact CD1-CD1 3.42Å; L32-L36 HydrophobicContact CD1-CD1 3.96Å; L32-L36 HydrophobicContact CD1-CG 4.15Å; L32-L36 HydrophobicContact CG-CD1 3.95Å; L32-L36 VanDerWaalsContact O-CG 3.24Å; L32-L36 WeakPolarHBondContact O-CG 3.43Å; L32-L36 PolarHBondContact O-N 3.38Å; A33-L36 PolarHBondContact O-N 3.12Å; E34-L36 VanDerWaalsContact C-N 3.29Å; E34-L36 PolarHBondContact O-N 3.08Å; L36-A39 CarbonylContact O-C 3.48Å; L36-A39 PolarHBondContact O-N 3.28Å; L36-G40 PolarHBondContact O-N 3.28Å; L36-Y41 HydrophobicContact CD2-CD2 3.79Å; L36-Y41 HydrophobicContact CD2-CE2 4.25Å; L36-Y41 HydrophobicContact CD2-CG 4.11Å; L36-Y41 WeakPolarHBondContact O-CB 3.09Å; L36-Y41 PolarHBondContact O-N 3.44Å; L36-I45 HydrophobicContact CB-CD1 4.5Å; L36-I45 HydrophobicContact CD1-CD1 3.87Å
37R93.8Very high93.4Very high57 Ų5743.7 Ų43.722%0.21523%0.233CC..Hα-helixtrans-69-38.7-179.2-65.8-68.7-178.2-108.11.9111.5A33 E34 A39 G40 Y41 L43 G64 D66A33-R37 VanDerWaalsContact O-CG 3.27Å; A33-R37 WeakPolarHBondContact O-CG 3.47Å; A33-R37 PolarHBondContact O-N 2.77Å; E34-R37 PolarHBondContact O-N 3.1Å; E34-R37 VanDerWaalsContact O-N 3.16Å; R37-A39 VanDerWaalsContact C-N 3.3Å; R37-A39 PolarHBondContact O-N 3.22Å; R37-G40 PolarHBondContact O-N 3.34Å; R37-Y41 WeakPolarHBondContact CD-O 3.38Å; R37-Y41 PolarHBondContact NH1-O 3.48Å; R37-L43 PolarHBondContact NH1-O 3.22Å; R37-L43 PolarHBondContact NH2-O 2.86Å; R37-G64 PolarHBondContact NE-O 2.81Å; R37-G64 PolarHBondContact NH2-O 3.16Å; R37-D66 IonicContact NH2-OD2 3.38Å; R37-D66 PolarHBondContact NH2-OD2 3.15Å
38E94Very high93.8Very high155 Ų15543 Ų4372%0.72423%0.229SC*.Hα-helixtrans-62-37.2172.1-73.2-174.4163.900112.5E34 G40E34-E38 HydrophobicContact CG-CG 4.49Å; E34-E38 WeakPolarHBondContact O-CB 3.3Å; E34-E38 WeakPolarHBondContact O-CG 3.38Å; E34-E38 PolarHBondContact O-N 3.23Å; E38-G40 PolarHBondContact O-N 3.4Å
39A89.8Confident93.9Very high69 Ų6940.9 Ų40.957%0.5722%0.218SC*.THydrogen-bonded Turntrans-75.50.1174.200000113.9S35 L36 R37 Y41S35-A39 VanDerWaalsContact O-CB 3.27Å; S35-A39 WeakPolarHBondContact O-CB 3.48Å; S35-A39 PolarHBondContact O-N 3.46Å; L36-A39 CarbonylContact O-C 3.48Å; L36-A39 PolarHBondContact O-N 3.28Å; R37-A39 VanDerWaalsContact C-N 3.3Å; R37-A39 PolarHBondContact O-N 3.22Å; A39-Y41 HydrophobicContact CB-CD2 3.79Å; A39-Y41 HydrophobicContact CB-CE2 3.96Å
40G87.2Confident93.9Very high55 Ų5544.4 Ų44.457%0.56725%0.247SC*.THydrogen-bonded Turntrans81.714176.900000114.8L36 R37 E38 E42L36-G40 PolarHBondContact O-N 3.28Å; R37-G40 PolarHBondContact O-N 3.34Å; E38-G40 PolarHBondContact O-N 3.4Å; G40-E42 PolarHBondContact O-N 2.87Å
41Y87.2Confident93.8Very high78 Ų7847.3 Ų47.331%0.30626%0.259SS..  trans-73124173.6-74.4-82.9000110.7L36 R37 A39 L43L36-Y41 HydrophobicContact CD2-CD2 3.79Å; L36-Y41 HydrophobicContact CD2-CE2 4.25Å; L36-Y41 HydrophobicContact CD2-CG 4.11Å; L36-Y41 WeakPolarHBondContact O-CB 3.09Å; L36-Y41 PolarHBondContact O-N 3.44Å; R37-Y41 WeakPolarHBondContact CD-O 3.38Å; R37-Y41 PolarHBondContact NH1-O 3.48Å; A39-Y41 HydrophobicContact CB-CD2 3.79Å; A39-Y41 HydrophobicContact CB-CE2 3.96Å; Y41-L43 HydrophobicContact CD1-CD2 4.1Å; Y41-L43 HydrophobicContact CG-CD2 4.21Å
42E86.7Confident93.7Very high178 Ų17848.2 Ų48.283%0.83227%0.267SS*.  trans-104.91.8-179.8-61.4-171.6149.900113.7G40G40-E42 PolarHBondContact O-N 2.87Å
43L89.1Confident93.8Very high18 Ų1850.1 Ų50.19%0.09428%0.281CS..SBendtrans-60.2147.7179.178.2173.4000111.9L10 I15 I18 R37 Y41L10-L43 HydrophobicContact CD2-CD1 4.07Å; I15-L43 HydrophobicContact CB-CD1 4.09Å; I15-L43 HydrophobicContact CG2-CD1 3.86Å; I15-L43 VanDerWaalsContact O-CD1 3.22Å; I15-L43 WeakPolarHBondContact O-CD1 3.39Å; I18-L43 HydrophobicContact CD1-CD1 3.91Å; I18-L43 HydrophobicContact CD1-CD2 4.3Å; I18-L43 HydrophobicContact CD1-CG 4.3Å; I18-L43 HydrophobicContact CG1-CD1 3.9Å; I18-L43 HydrophobicContact CG1-CG 4.5Å; R37-L43 PolarHBondContact NH1-O 3.22Å; R37-L43 PolarHBondContact NH2-O 2.86Å; Y41-L43 HydrophobicContact CD1-CD2 4.1Å; Y41-L43 HydrophobicContact CG-CD2 4.21Å
44P94.4Very high93.8Very high2 Ų257.3 Ų57.31%0.01331%0.312CS..  trans-54.8136175.2-29.935.1000114.2D16 L17 I18 D66 L85 A89 I91D16-P44 WeakPolarHBondContact O-CD 3.17Å; L17-P44 WeakPolarHBondContact CA-O 3.28Å; L17-P44 HydrophobicContact CB-CB 4.37Å; L17-P44 HydrophobicContact CD1-CB 3.84Å; L17-P44 HydrophobicContact CG-CB 4Å; I18-P44 PolarHBondContact N-O 2.96Å; P44-D66 VanDerWaalsContact CA-OD2 3.3Å; P44-D66 WeakPolarHBondContact CA-OD2 3.38Å; P44-L85 HydrophobicContact CB-CB 4.04Å; P44-L85 HydrophobicContact CG-CB 4.43Å; P44-A89 HydrophobicContact CG-CB 3.51Å; P44-I91 VanDerWaalsContact CD-CD1 3.48Å; P44-I91 HydrophobicContact CG-CD1 4.19Å
45I96.9Very high93.8Very high2 Ų258.5 Ų58.51%0.0132%0.318CS..EExtended strand (participates in β ladder)trans-120.7122.7171.4-55.5175.1000109I18 A33 L36 F47 V65 D66 D67I18-I45 HydrophobicContact CB-CG1 4.37Å; I18-I45 HydrophobicContact CG2-CG2 4.47Å; I18-I45 CarbonylContact O-C 3.51Å; I18-I45 WeakPolarHBondContact O-CA 3.36Å; A33-I45 HydrophobicContact CB-CD1 4.07Å; L36-I45 HydrophobicContact CB-CD1 4.5Å; L36-I45 HydrophobicContact CD1-CD1 3.87Å; I45-F47 HydrophobicContact CG2-CD1 3.93Å; I45-F47 HydrophobicContact CG2-CE1 3.73Å; I45-V65 HydrophobicContact CB-CG1 4.46Å; I45-V65 HydrophobicContact CG2-CG1 4.23Å; I45-V65 HydrophobicContact CG2-CG2 4.28Å; I45-V65 VanDerWaalsContact O-CG1 3.32Å; I45-V65 WeakPolarHBondContact O-CG1 3.37Å; I45-D66 PolarHBondContact N-OD2 3.47Å; I45-D66 PolarHBondContact O-N 2.92Å; I45-D67 PolarHBondContact O-N 3.39Å
46L97.9Very high93.8Very high0 Ų057.9 Ų57.90%031%0.312CS..EExtended strand (participates in β ladder)trans-108.4121.5171.1167.861.4000109.3I18 I19 S20 I48 D67 M69 M78 V82 L85I18-L46 PolarHBondContact O-N 2.93Å; I19-L46 CarbonylContact C-O 3.6Å; I19-L46 VanDerWaalsContact CA-O 3.32Å; I19-L46 WeakPolarHBondContact CA-O 3.33Å; I19-L46 HydrophobicContact CD1-CD2 4.32Å; I19-L46 HydrophobicContact CG1-CB 4.45Å; I19-L46 HydrophobicContact CG1-CD2 4.25Å; S20-L46 PolarHBondContact N-O 3.13Å; L46-I48 HydrophobicContact CD2-CD1 4.28Å; L46-I48 HydrophobicContact CD2-CG1 4.33Å; L46-I48 HydrophobicContact CG-CG1 4.12Å; L46-D67 HydrophobicContact CD1-CB 3.8Å; L46-M69 HydrophobicContact CD1-CG 3.98Å; L46-M69 HydrophobicContact CD1-SD 4.33Å; L46-M69 HydrophobicContact CD2-SD 4.37Å; L46-M78 HydrophobicContact CD2-CG 4.21Å; L46-V82 HydrophobicContact CD2-CG2 4.01Å; L46-L85 HydrophobicContact CB-CD1 3.92Å
47F97.9Very high94Very high1 Ų161.4 Ų61.40%0.00433%0.327CS..EExtended strand (participates in β ladder)trans-87.4134.2169.5-76.5-8.3000112.1S20 I22 G29 Y30 A33 I45 V65 D67 Y68 M69S20-F47 CarbonylContact O-C 3.51Å; S20-F47 WeakPolarHBondContact O-CA 3.44Å; I22-F47 HydrophobicContact CD1-CD2 3.58Å; I22-F47 HydrophobicContact CD1-CE2 3.98Å; I22-F47 HydrophobicContact CD1-CG 4.32Å; I22-F47 HydrophobicContact CG1-CB 4.44Å; I22-F47 HydrophobicContact CG1-CD2 3.62Å; I22-F47 HydrophobicContact CG1-CE2 3.89Å; I22-F47 HydrophobicContact CG1-CG 4.02Å; G29-F47 WeakPolarHBondContact O-CZ 3.41Å; Y30-F47 AromaticContact CD1-CE2 3.78Å; Y30-F47 HydrophobicContact CD1-CE2 3.78Å; Y30-F47 HydrophobicContact CD1-CZ 4.42Å; Y30-F47 AromaticContact CE1-CE2 3.95Å; Y30-F47 HydrophobicContact CE1-CE2 3.95Å; A33-F47 HydrophobicContact CB-CE1 4.27Å; A33-F47 HydrophobicContact CB-CZ 3.82Å; I45-F47 HydrophobicContact CG2-CD1 3.93Å; I45-F47 HydrophobicContact CG2-CE1 3.73Å; F47-V65 HydrophobicContact CB-CG1 4.35Å; F47-V65 HydrophobicContact CD1-CG1 4.16Å; F47-V65 HydrophobicContact CD1-CG2 4.37Å; F47-V65 HydrophobicContact CD2-CB 4.5Å; F47-V65 HydrophobicContact CD2-CG1 3.97Å; F47-V65 HydrophobicContact CD2-CG2 3.96Å; F47-V65 HydrophobicContact CE1-CG1 4.5Å; F47-V65 HydrophobicContact CE1-CG2 3.9Å; F47-V65 HydrophobicContact CE2-CB 4.43Å; F47-V65 HydrophobicContact CE2-CG1 4.34Å; F47-V65 HydrophobicContact CE2-CG2 3.47Å; F47-V65 VanDerWaalsContact CE2-CG2 3.47Å; F47-V65 HydrophobicContact CG-CG1 3.89Å; F47-V65 HydrophobicContact CG-CG2 4.4Å; F47-V65 HydrophobicContact CZ-CG2 3.41Å; F47-V65 VanDerWaalsContact CZ-CG2 3.41Å; F47-D67 PolarHBondContact N-O 2.88Å; F47-Y68 HydrophobicContact CB-CD2 3.93Å; F47-Y68 HydrophobicContact CB-CE2 4.25Å; F47-Y68 HydrophobicContact CB-CG 4.32Å; F47-Y68 HydrophobicContact CD2-CD2 4.04Å; F47-Y68 AromaticContact CD2-CE2 3.97Å; F47-Y68 HydrophobicContact CD2-CE2 3.97Å; F47-Y68 CarbonylContact O-C 3.43Å; F47-Y68 WeakPolarHBondContact O-CA 3.35Å; F47-M69 PolarHBondContact O-N 3.34Å
48I97.5Very high94.1Very high18 Ų1863.6 Ų63.69%0.09234%0.338CS..EExtended strand (participates in β ladder)trans-125.9108.5170-55-179.1000108.7I19 S20 D21 L46 M69 K71 I73 M78I19-I48 HydrophobicContact CG2-CB 4.46Å; I19-I48 HydrophobicContact CG2-CD1 3.31Å; I19-I48 HydrophobicContact CG2-CG1 3.7Å; S20-I48 PolarHBondContact O-N 3.29Å; D21-I48 WeakPolarHBondContact CA-O 3.46Å; L46-I48 HydrophobicContact CD2-CD1 4.28Å; L46-I48 HydrophobicContact CD2-CG1 4.33Å; L46-I48 HydrophobicContact CG-CG1 4.12Å; I48-M69 WeakPolarHBondContact CA-O 3.26Å; I48-M69 HydrophobicContact CG1-CB 4.35Å; I48-K71 HydrophobicContact CG2-CG 3.93Å; I48-K71 WeakPolarHBondContact O-CE 3.36Å; I48-I73 HydrophobicContact CD1-CD1 4.07Å; I48-I73 HydrophobicContact CG2-CD1 4.38Å; I48-I73 HydrophobicContact CG2-CG2 3.9Å; I48-M78 HydrophobicContact CD1-CG 4.05Å; I48-M78 HydrophobicContact CD1-SD 3.41Å; I48-M78 WeakPolarHBondContact CD1-SD 3.24Å
49T96.5Very high94.2Very high0 Ų061.9 Ų61.90%033%0.325CS..EExtended strand (participates in β ladder)trans-148.9162.2-165.9178.60000112.6I22 K51 Y68 M69 V70 K71I22-T49 HydrophobicContact CD1-CG2 3.67Å; I22-T49 HydrophobicContact CG1-CG2 4.02Å; T49-K51 VanDerWaalsContact C-N 3.31Å; T49-K51 HydrophobicContact CG2-CB 4.12Å; T49-K51 PolarHBondContact OG1-N 2.87Å; T49-K51 VanDerWaalsContact OG1-N 3.16Å; T49-Y68 HydrophobicContact CG2-CD1 4.29Å; T49-Y68 HydrophobicContact CG2-CE1 3.33Å; T49-Y68 HydrophobicContact CG2-CE2 4.18Å; T49-Y68 WeakPolarHBondContact CG2-OH 3.29Å; T49-M69 PolarHBondContact N-O 3.34Å; T49-V70 CarbonylContact O-C 3.56Å; T49-V70 VanDerWaalsContact O-CA 3.28Å; T49-V70 WeakPolarHBondContact O-CA 3.39Å; T49-K71 PolarHBondContact O-N 3.01Å
50A95.7Very high94.5Very high73 Ų7358.6 Ų58.660%0.60330%0.298SS*.SBendtrans-81.2-11.4170.700000113.1D52A50-D52 PolarHBondContact O-N 3.09Å
51K94.3Very high95Very high63 Ų6360.8 Ų60.827%0.27429%0.292SS..  trans-71.3119.2175.8-76179.1151.5-690109.6I22 M23 T49 D56 Y68I22-K51 HydrophobicContact CB-CD 4.35Å; I22-K51 HydrophobicContact CD1-CD 4.35Å; I22-K51 HydrophobicContact CG2-CD 3.86Å; M23-K51 HydrophobicContact SD-CD 4.27Å; T49-K51 VanDerWaalsContact C-N 3.31Å; T49-K51 HydrophobicContact CG2-CB 4.12Å; T49-K51 PolarHBondContact OG1-N 2.87Å; T49-K51 VanDerWaalsContact OG1-N 3.16Å; K51-D56 HydrophobicContact CB-CB 4.01Å; K51-D56 WeakPolarHBondContact CD-OD1 3.38Å; K51-D56 IonicContact NZ-OD1 3.02Å; K51-D56 PolarHBondContact NZ-OD1 2.88Å; K51-D56 IonicContact NZ-OD2 3.28Å; K51-D56 PolarHBondContact NZ-OD2 2.96Å; K51-Y68 WeakPolarHBondContact CB-OH 3.33Å; K51-Y68 VanDerWaalsContact O-CE1 3.24Å; K51-Y68 WeakPolarHBondContact O-CE1 3.41Å; K51-Y68 PolarHBondContact O-OH 3.33Å
52D93.8Very high95.4Very high109 Ų10962.4 Ų62.458%0.58331%0.31SS*.  trans-120.2-8.4-171.770.6-17.6000114A50 V70A50-D52 PolarHBondContact O-N 3.09Å; D52-V70 HydrophobicContact CB-CB 4.42Å; D52-V70 HydrophobicContact CB-CG1 3.59Å; D52-V70 HydrophobicContact CB-CG2 3.91Å
53S95.7Very high95.9Very high44 Ų4455.5 Ų55.531%0.30828%0.278SS..  trans-63.7149.8-177.382.80000111.7E55 D56 K57S53-E55 VanDerWaalsContact C-N 3.25Å; S53-E55 PolarHBondContact O-N 3.46Å; S53-D56 PolarHBondContact O-N 2.86Å; S53-D56 WeakPolarHBondContact OG-CB 3.5Å; S53-D56 PolarHBondContact OG-N 2.79Å; S53-D56 VanDerWaalsContact OG-N 3.08Å; S53-D56 PolarHBondContact OG-OD2 2.95Å; S53-K57 PolarHBondContact O-N 3.03Å; S53-K57 VanDerWaalsContact O-N 3.12Å
54F95.5Very high96.1Very high151 Ų15156 Ų5666%0.66229%0.288SS*.Hα-helixtrans-59.5-38.5175.2176.9-100000111.9K57 K58F54-K57 PolarHBondContact O-N 3.14Å; F54-K58 HydrophobicContact CE1-CB 4.42Å; F54-K58 HydrophobicContact CE1-CD 4.02Å; F54-K58 WeakPolarHBondContact O-CB 3.38Å; F54-K58 PolarHBondContact O-N 3.41Å
55E97Very high96.2Very high117 Ų11756.2 Ų56.255%0.54729%0.289SS..Hα-helixtrans-66.2-38178.9-65.3-55136.200112.2S53 K58 R59S53-E55 VanDerWaalsContact C-N 3.25Å; S53-E55 PolarHBondContact O-N 3.46Å; E55-K58 PolarHBondContact O-N 3.03Å; E55-K58 IonicContact OE2-NZ 3.99Å; E55-R59 WeakPolarHBondContact O-CB 3.25Å; E55-R59 PolarHBondContact O-N 2.85Å
56D96.3Very high96.2Very high26 Ų2658.8 Ų58.814%0.13930%0.303CS..Hα-helixtrans-63.3-46.8173.9-75.1-57.5000111.3Y30 K51 S53 R59 G60Y30-D56 VanDerWaalsContact OH-CA 3.31Å; Y30-D56 WeakPolarHBondContact OH-CA 3.39Å; Y30-D56 WeakPolarHBondContact OH-CB 3.25Å; Y30-D56 PolarHBondContact OH-O 2.84Å; Y30-D56 PolarHBondContact OH-OD1 3.15Å; K51-D56 HydrophobicContact CB-CB 4.01Å; K51-D56 WeakPolarHBondContact CD-OD1 3.38Å; K51-D56 IonicContact NZ-OD1 3.02Å; K51-D56 PolarHBondContact NZ-OD1 2.88Å; K51-D56 IonicContact NZ-OD2 3.28Å; K51-D56 PolarHBondContact NZ-OD2 2.96Å; S53-D56 PolarHBondContact O-N 2.86Å; S53-D56 WeakPolarHBondContact OG-CB 3.5Å; S53-D56 PolarHBondContact OG-N 2.79Å; S53-D56 VanDerWaalsContact OG-N 3.08Å; S53-D56 PolarHBondContact OG-OD2 2.95Å; D56-R59 PolarHBondContact O-N 2.59Å; D56-G60 PolarHBondContact O-N 2.97Å
57K95.9Very high96.1Very high73 Ų7360 Ų6032%0.31731%0.31SS..Hα-helixtrans-61.1-48176.7-68.6178.5-176.6178.50111.3S53 F54 R59 G60 F61 Y68S53-K57 PolarHBondContact O-N 3.03Å; S53-K57 VanDerWaalsContact O-N 3.12Å; F54-K57 PolarHBondContact O-N 3.14Å; K57-R59 VanDerWaalsContact C-N 3.3Å; K57-R59 PolarHBondContact O-N 2.85Å; K57-G60 PolarHBondContact O-N 3.14Å; K57-G60 VanDerWaalsContact O-N 3.16Å; K57-F61 HydrophobicContact CB-CD2 4.43Å; K57-F61 HydrophobicContact CB-CE2 4.3Å; K57-F61 WeakPolarHBondContact O-CD2 3.46Å; K57-F61 PolarHBondContact O-N 2.82Å; K57-Y68 HydrophobicContact CD-CD1 4.47Å; K57-Y68 HydrophobicContact CG-CD1 3.89Å; K57-Y68 HydrophobicContact CG-CD2 4.23Å; K57-Y68 HydrophobicContact CG-CE1 3.86Å; K57-Y68 HydrophobicContact CG-CE2 4.17Å; K57-Y68 HydrophobicContact CG-CG 4.07Å
58K96.6Very high96.1Very high103 Ų10360.8 Ų60.845%0.44831%0.312SS..Hα-helixtrans-57.2-44178-178.3-174.1175.4-170.50111F54 E55 T62F54-K58 HydrophobicContact CE1-CB 4.42Å; F54-K58 HydrophobicContact CE1-CD 4.02Å; F54-K58 WeakPolarHBondContact O-CB 3.38Å; F54-K58 PolarHBondContact O-N 3.41Å; E55-K58 PolarHBondContact O-N 3.03Å; E55-K58 IonicContact OE2-NZ 3.99Å; K58-T62 WeakPolarHBondContact O-CB 3.45Å; K58-T62 PolarHBondContact O-N 3.32Å; K58-T62 PolarHBondContact O-OG1 3.06Å
59R97.3Very high96.1Very high120 Ų12060.3 Ų60.345%0.45331%0.31SS..Hα-helixtrans-58.5-50.4175.1-179.3176.9176.9-168.3-5.2111Y30 E55 D56 K57 F61 T62 I63Y30-R59 HydrophobicContact CD1-CG 4.03Å; Y30-R59 VanDerWaalsContact CD2-CZ 3.46Å; Y30-R59 HydrophobicContact CE1-CB 4.08Å; Y30-R59 HydrophobicContact CE1-CG 3.82Å; E55-R59 WeakPolarHBondContact O-CB 3.25Å; E55-R59 PolarHBondContact O-N 2.85Å; D56-R59 PolarHBondContact O-N 2.59Å; K57-R59 VanDerWaalsContact C-N 3.3Å; K57-R59 PolarHBondContact O-N 2.85Å; R59-F61 PolarHBondContact O-N 3.07Å; R59-T62 PolarHBondContact O-N 3.32Å; R59-I63 HydrophobicContact CG-CD1 3.97Å; R59-I63 WeakPolarHBondContact O-CG1 3.18Å; R59-I63 PolarHBondContact O-N 2.73Å; R59-I63 VanDerWaalsContact O-N 3.11Å
60G96.1Very high96.1Very high0 Ų062.5 Ų62.50%032%0.323CS..Hα-helixtrans-56-52.4178.400000112.9D56 K57 T62 I63 G64 V65D56-G60 PolarHBondContact O-N 2.97Å; K57-G60 PolarHBondContact O-N 3.14Å; K57-G60 VanDerWaalsContact O-N 3.16Å; G60-T62 VanDerWaalsContact C-N 3.28Å; G60-T62 PolarHBondContact O-N 3.09Å; G60-I63 PolarHBondContact O-N 3.02Å; G60-G64 PolarHBondContact O-N 2.62Å; G60-V65 VanDerWaalsContact O-CB 3.32Å; G60-V65 WeakPolarHBondContact O-CB 3.33Å; G60-V65 VanDerWaalsContact O-CG2 3.3Å; G60-V65 WeakPolarHBondContact O-CG2 3.43Å; G60-V65 PolarHBondContact O-N 3.05Å
61F96.8Very high96.2Very high100 Ų10063.5 Ų63.544%0.43931%0.314SS..Hα-helixtrans-63.7-32178.6-70.9-62.3000113.1K57 R59 I63 G64 V65K57-F61 HydrophobicContact CB-CD2 4.43Å; K57-F61 HydrophobicContact CB-CE2 4.3Å; K57-F61 WeakPolarHBondContact O-CD2 3.46Å; K57-F61 PolarHBondContact O-N 2.82Å; R59-F61 PolarHBondContact O-N 3.07Å; F61-I63 VanDerWaalsContact C-N 3.35Å; F61-G64 PolarHBondContact O-N 2.88Å; F61-V65 VanDerWaalsContact CD1-O 3.24Å; F61-V65 WeakPolarHBondContact CD1-O 3.38Å
62T96.5Very high96.3Very high112 Ų11266.8 Ų66.869%0.68734%0.342SS*.Hα-helixtrans-67.6-35.4177.2-57.40000112.1K58 R59 G60 G64K58-T62 WeakPolarHBondContact O-CB 3.45Å; K58-T62 PolarHBondContact O-N 3.32Å; K58-T62 PolarHBondContact O-OG1 3.06Å; R59-T62 PolarHBondContact O-N 3.32Å; G60-T62 VanDerWaalsContact C-N 3.28Å; G60-T62 PolarHBondContact O-N 3.09Å; T62-G64 PolarHBondContact O-N 2.65Å
63I96Very high96.3Very high34 Ų3464 Ų6417%0.17433%0.326CS..Hα-helixtrans-69.3-24175.7-68.1161.8000111.3Y30 A33 E34 R59 G60 F61Y30-I63 HydrophobicContact CD1-CD1 3.62Å; Y30-I63 HydrophobicContact CG-CD1 4.09Å; A33-I63 HydrophobicContact CB-CG2 3.75Å; E34-I63 HydrophobicContact CB-CG2 4.06Å; R59-I63 HydrophobicContact CG-CD1 3.97Å; R59-I63 WeakPolarHBondContact O-CG1 3.18Å; R59-I63 PolarHBondContact O-N 2.73Å; R59-I63 VanDerWaalsContact O-N 3.11Å; G60-I63 PolarHBondContact O-N 3.02Å; F61-I63 VanDerWaalsContact C-N 3.35Å
64G93.8Very high96.3Very high28 Ų2866 Ų6629%0.28933%0.334SS..THydrogen-bonded Turntrans108.923.8-17900000114R37 G60 F61 T62R37-G64 PolarHBondContact NE-O 2.81Å; R37-G64 PolarHBondContact NH2-O 3.16Å; G60-G64 PolarHBondContact O-N 2.62Å; F61-G64 PolarHBondContact O-N 2.88Å; T62-G64 PolarHBondContact O-N 2.65Å
65V96.2Very high96.2Very high6 Ų663 Ų634%0.03633%0.327CS..  trans-71.3140.9167.91780000109.5A33 I45 F47 G60 F61 D67A33-V65 HydrophobicContact CB-CG2 3.93Å; I45-V65 HydrophobicContact CB-CG1 4.46Å; I45-V65 HydrophobicContact CG2-CG1 4.23Å; I45-V65 HydrophobicContact CG2-CG2 4.28Å; I45-V65 VanDerWaalsContact O-CG1 3.32Å; I45-V65 WeakPolarHBondContact O-CG1 3.37Å; F47-V65 HydrophobicContact CB-CG1 4.35Å; F47-V65 HydrophobicContact CD1-CG1 4.16Å; F47-V65 HydrophobicContact CD1-CG2 4.37Å; F47-V65 HydrophobicContact CD2-CB 4.5Å; F47-V65 HydrophobicContact CD2-CG1 3.97Å; F47-V65 HydrophobicContact CD2-CG2 3.96Å; F47-V65 HydrophobicContact CE1-CG1 4.5Å; F47-V65 HydrophobicContact CE1-CG2 3.9Å; F47-V65 HydrophobicContact CE2-CB 4.43Å; F47-V65 HydrophobicContact CE2-CG1 4.34Å; F47-V65 HydrophobicContact CE2-CG2 3.47Å; F47-V65 VanDerWaalsContact CE2-CG2 3.47Å; F47-V65 HydrophobicContact CG-CG1 3.89Å; F47-V65 HydrophobicContact CG-CG2 4.4Å; F47-V65 HydrophobicContact CZ-CG2 3.41Å; F47-V65 VanDerWaalsContact CZ-CG2 3.41Å; G60-V65 VanDerWaalsContact O-CB 3.32Å; G60-V65 WeakPolarHBondContact O-CB 3.33Å; G60-V65 VanDerWaalsContact O-CG2 3.3Å; G60-V65 WeakPolarHBondContact O-CG2 3.43Å; G60-V65 PolarHBondContact O-N 3.05Å; F61-V65 VanDerWaalsContact CD1-O 3.24Å; F61-V65 WeakPolarHBondContact CD1-O 3.38Å; V65-D67 VanDerWaalsContact CG1-O 3.27Å; V65-D67 WeakPolarHBondContact CG1-O 3.47Å
66D96.6Very high95.9Very high56 Ų5662.9 Ų62.930%0.29933%0.33SS..  trans-93.4-28.4-169.3-59.6-93.1000114R37 P44 I45 L85R37-D66 IonicContact NH2-OD2 3.38Å; R37-D66 PolarHBondContact NH2-OD2 3.15Å; P44-D66 VanDerWaalsContact CA-OD2 3.3Å; P44-D66 WeakPolarHBondContact CA-OD2 3.38Å; I45-D66 PolarHBondContact N-OD2 3.47Å; I45-D66 PolarHBondContact O-N 2.92Å; D66-L85 HydrophobicContact CB-CD2 3.44Å; D66-L85 VanDerWaalsContact CB-CD2 3.44Å
67D97.1Very high95.8Very high27 Ų2765.5 Ų65.514%0.14434%0.342CS..EExtended strand (participates in β ladder)trans-153.6163.4174.9-158.52.4000111.8I45 L46 F47 V65 R81 L85I45-D67 PolarHBondContact O-N 3.39Å; L46-D67 HydrophobicContact CD1-CB 3.8Å; F47-D67 PolarHBondContact N-O 2.88Å; V65-D67 VanDerWaalsContact CG1-O 3.27Å; V65-D67 WeakPolarHBondContact CG1-O 3.47Å; D67-R81 VanDerWaalsContact CG-NH1 3.33Å; D67-R81 IonicContact OD1-NH1 3.32Å; D67-R81 PolarHBondContact OD1-NH1 3.29Å; D67-R81 WeakPolarHBondContact OD2-CD 3.29Å; D67-R81 WeakPolarHBondContact OD2-CG 3.28Å; D67-R81 IonicContact OD2-CZ 2.79Å; D67-R81 IonicContact OD2-NE 2.92Å; D67-R81 IonicContact OD2-NH1 2.75Å; D67-R81 PolarHBondContact OD2-NH1 2.9Å; D67-L85 HydrophobicContact CB-CD1 3.96Å; D67-L85 HydrophobicContact CB-CD2 4.23Å; D67-L85 HydrophobicContact CB-CG 4.44Å
68Y97.6Very high95.9Very high16 Ų1663.9 Ų63.96%0.06334%0.336CS..EExtended strand (participates in β ladder)trans-146.8121.7-171.6-160.8-67000110.9I22 F47 T49 K51 K57 V70I22-Y68 HydrophobicContact CD1-CE2 3.7Å; I22-Y68 WeakPolarHBondContact CD1-OH 3.26Å; F47-Y68 HydrophobicContact CB-CD2 3.93Å; F47-Y68 HydrophobicContact CB-CE2 4.25Å; F47-Y68 HydrophobicContact CB-CG 4.32Å; F47-Y68 HydrophobicContact CD2-CD2 4.04Å; F47-Y68 AromaticContact CD2-CE2 3.97Å; F47-Y68 HydrophobicContact CD2-CE2 3.97Å; F47-Y68 CarbonylContact O-C 3.43Å; F47-Y68 WeakPolarHBondContact O-CA 3.35Å; T49-Y68 HydrophobicContact CG2-CD1 4.29Å; T49-Y68 HydrophobicContact CG2-CE1 3.33Å; T49-Y68 HydrophobicContact CG2-CE2 4.18Å; T49-Y68 WeakPolarHBondContact CG2-OH 3.29Å; K51-Y68 WeakPolarHBondContact CB-OH 3.33Å; K51-Y68 VanDerWaalsContact O-CE1 3.24Å; K51-Y68 WeakPolarHBondContact O-CE1 3.41Å; K51-Y68 PolarHBondContact O-OH 3.33Å; K57-Y68 HydrophobicContact CD-CD1 4.47Å; K57-Y68 HydrophobicContact CG-CD1 3.89Å; K57-Y68 HydrophobicContact CG-CD2 4.23Å; K57-Y68 HydrophobicContact CG-CE1 3.86Å; K57-Y68 HydrophobicContact CG-CE2 4.17Å; K57-Y68 HydrophobicContact CG-CG 4.07Å; Y68-V70 HydrophobicContact CD1-CG2 4.3Å; Y68-V70 HydrophobicContact CE1-CG2 4.05Å
69M97.5Very high95.7Very high9 Ų963 Ų634%0.04434%0.335CS..EExtended strand (participates in β ladder)trans-119.2135.8174.9-64-18080.400111.3L46 F47 I48 T49 I73 E77 M78 R81L46-M69 HydrophobicContact CD1-CG 3.98Å; L46-M69 HydrophobicContact CD1-SD 4.33Å; L46-M69 HydrophobicContact CD2-SD 4.37Å; F47-M69 PolarHBondContact O-N 3.34Å; I48-M69 WeakPolarHBondContact CA-O 3.26Å; I48-M69 HydrophobicContact CG1-CB 4.35Å; T49-M69 PolarHBondContact N-O 3.34Å; M69-I73 HydrophobicContact CB-CG2 3.81Å; M69-I73 HydrophobicContact CE-CB 3.95Å; M69-I73 HydrophobicContact CE-CG2 3.92Å; M69-E77 HydrophobicContact CE-CB 4.28Å; M69-E77 HydrophobicContact CE-CG 4.25Å; M69-M78 HydrophobicContact CE-CB 3.97Å; M69-M78 HydrophobicContact SD-CB 3.87Å; M69-M78 HydrophobicContact SD-CG 3.99Å; M69-R81 VanDerWaalsContact SD-CD 3.51Å
70V96.7Very high95.3Very high45 Ų4563 Ų6327%0.27334%0.343SS..EExtended strand (participates in β ladder)trans-95.9132.8178.1179.50000109.1T49 D52 Y68 P72T49-V70 CarbonylContact O-C 3.56Å; T49-V70 VanDerWaalsContact O-CA 3.28Å; T49-V70 WeakPolarHBondContact O-CA 3.39Å; D52-V70 HydrophobicContact CB-CB 4.42Å; D52-V70 HydrophobicContact CB-CG1 3.59Å; D52-V70 HydrophobicContact CB-CG2 3.91Å; Y68-V70 HydrophobicContact CD1-CG2 4.3Å; Y68-V70 HydrophobicContact CE1-CG2 4.05Å; V70-P72 CarbonylContact O-C 3.59Å
71K96.7Very high95.2Very high94 Ų9466.8 Ų66.841%0.40936%0.358SS..SBendtrans-69.3143.3175.3-66.1174.4-176.3174.60110.8D21 I48 T49D21-K71 IonicContact OD2-NZ 3.28Å; D21-K71 PolarHBondContact OD2-NZ 3.44Å; I48-K71 HydrophobicContact CG2-CG 3.93Å; I48-K71 WeakPolarHBondContact O-CE 3.36Å; T49-K71 PolarHBondContact O-N 3.01Å
72P96Very high95.1Very high133 Ų13363.3 Ų63.386%0.86435%0.345SS*.SBendcis-78143.9-2.132.6-34.6000112.2V70V70-P72 CarbonylContact O-C 3.59Å
73I94.6Very high94.6Very high51 Ų5161.9 Ų61.926%0.26233%0.333SS..PPolyproline II helixtrans-100.8151.1-177.959.5155.1000112.4I48 M69 M78I48-I73 HydrophobicContact CD1-CD1 4.07Å; I48-I73 HydrophobicContact CG2-CD1 4.38Å; I48-I73 HydrophobicContact CG2-CG2 3.9Å; M69-I73 HydrophobicContact CB-CG2 3.81Å; M69-I73 HydrophobicContact CE-CB 3.95Å; M69-I73 HydrophobicContact CE-CG2 3.92Å; I73-M78 HydrophobicContact CD1-CB 3.99Å; I73-M78 HydrophobicContact CD1-CG 4.14Å; I73-M78 HydrophobicContact CD1-SD 3.47Å; I73-M78 WeakPolarHBondContact CD1-SD 3.45Å
74D95.5Very high94.1Very high86 Ų8661.5 Ų61.546%0.4634%0.335SS..PPolyproline II helixtrans-80.9122158.7-172-39.3000108.9N76 E77 M78D74-N76 VanDerWaalsContact C-N 3.3Å; D74-N76 PolarHBondContact O-N 2.85Å; D74-N76 WeakPolarHBondContact OD1-CA 3.22Å; D74-N76 VanDerWaalsContact OD1-CB 3.3Å; D74-N76 WeakPolarHBondContact OD1-CB 3.32Å; D74-N76 PolarHBondContact OD1-N 3.47Å; D74-N76 PolarHBondContact OD1-ND2 3.33Å; D74-E77 HydrophobicContact CB-CB 3.92Å; D74-E77 PolarHBondContact O-N 2.79Å; D74-E77 PolarHBondContact OD1-N 3.34Å; D74-M78 PolarHBondContact O-N 3.05Å
75V93.8Very high94Very high86 Ų8660.4 Ų60.452%0.52132%0.322SS..Hα-helixtrans-65.2-34.5-178.8177.70000111.6M78 I79V75-M78 HydrophobicContact CG1-CE 4.39Å; V75-M78 WeakPolarHBondContact O-CB 3.42Å; V75-M78 PolarHBondContact O-N 3.29Å; V75-I79 HydrophobicContact CG1-CD1 4.2Å; V75-I79 WeakPolarHBondContact O-CG1 3.45Å; V75-I79 PolarHBondContact O-N 3.44Å
76N89.7Confident93.5Very high115 Ų11561.7 Ų61.762%0.61533%0.329SS*.Hα-helixtrans-68.2-39.3176.5-58.3-62.4000110.8D74 M78 I79 L80D74-N76 VanDerWaalsContact C-N 3.3Å; D74-N76 PolarHBondContact O-N 2.85Å; D74-N76 WeakPolarHBondContact OD1-CA 3.22Å; D74-N76 VanDerWaalsContact OD1-CB 3.3Å; D74-N76 WeakPolarHBondContact OD1-CB 3.32Å; D74-N76 PolarHBondContact OD1-N 3.47Å; D74-N76 PolarHBondContact OD1-ND2 3.33Å; N76-M78 VanDerWaalsContact C-N 3.34Å; N76-I79 PolarHBondContact O-N 2.83Å; N76-L80 WeakPolarHBondContact O-CG 3.3Å; N76-L80 PolarHBondContact O-N 3.46Å; N76-L80 VanDerWaalsContact O-N 3.13Å
77E95.5Very high92.6Very high82 Ų8266.4 Ų66.438%0.38334%0.342SS..Hα-helixtrans-63.6-42.1173.8-170.3-172.916000111.2M69 D74 I79 L80 R81M69-E77 HydrophobicContact CE-CB 4.28Å; M69-E77 HydrophobicContact CE-CG 4.25Å; D74-E77 HydrophobicContact CB-CB 3.92Å; D74-E77 PolarHBondContact O-N 2.79Å; D74-E77 PolarHBondContact OD1-N 3.34Å; E77-I79 VanDerWaalsContact C-N 3.33Å; E77-I79 PolarHBondContact O-N 2.83Å; E77-L80 PolarHBondContact O-N 3.27Å; E77-R81 WeakPolarHBondContact O-CG 3.38Å; E77-R81 PolarHBondContact O-N 2.79Å; E77-R81 IonicContact OE1-CZ 3.27Å; E77-R81 VanDerWaalsContact OE1-CZ 3.27Å; E77-R81 IonicContact OE1-NE 2.85Å; E77-R81 PolarHBondContact OE1-NE 2.82Å; E77-R81 IonicContact OE1-NH2 2.78Å; E77-R81 PolarHBondContact OE1-NH2 2.86Å
78M97Very high91.7Very high39 Ų3973 Ų7319%0.19237%0.365CS..Hα-helixtrans-59-44.5176.4-175.1-169.872.800111.4I19 L46 I48 M69 I73 D74 V75 N76 L80 R81 V82I19-M78 HydrophobicContact CD1-SD 4.38Å; L46-M78 HydrophobicContact CD2-CG 4.21Å; I48-M78 HydrophobicContact CD1-CG 4.05Å; I48-M78 HydrophobicContact CD1-SD 3.41Å; I48-M78 WeakPolarHBondContact CD1-SD 3.24Å; M69-M78 HydrophobicContact CE-CB 3.97Å; M69-M78 HydrophobicContact SD-CB 3.87Å; M69-M78 HydrophobicContact SD-CG 3.99Å; I73-M78 HydrophobicContact CD1-CB 3.99Å; I73-M78 HydrophobicContact CD1-CG 4.14Å; I73-M78 HydrophobicContact CD1-SD 3.47Å; I73-M78 WeakPolarHBondContact CD1-SD 3.45Å; D74-M78 PolarHBondContact O-N 3.05Å; V75-M78 HydrophobicContact CG1-CE 4.39Å; V75-M78 WeakPolarHBondContact O-CB 3.42Å; V75-M78 PolarHBondContact O-N 3.29Å; N76-M78 VanDerWaalsContact C-N 3.34Å; M78-L80 PolarHBondContact O-N 3.35Å; M78-R81 PolarHBondContact O-N 3.26Å; M78-V82 HydrophobicContact CG-CG2 4.46Å; M78-V82 VanDerWaalsContact O-CG2 3.31Å; M78-V82 WeakPolarHBondContact O-CG2 3.46Å; M78-V82 PolarHBondContact O-N 3.39Å
79I93.2Very high90.7Very high83 Ų8374.2 Ų74.243%0.42638%0.379SS..Hα-helixtrans-58.6-46.9176.3-69.7163.1000110.7V75 N76 E77 R81 V82 D83V75-I79 HydrophobicContact CG1-CD1 4.2Å; V75-I79 WeakPolarHBondContact O-CG1 3.45Å; V75-I79 PolarHBondContact O-N 3.44Å; N76-I79 PolarHBondContact O-N 2.83Å; E77-I79 VanDerWaalsContact C-N 3.33Å; E77-I79 PolarHBondContact O-N 2.83Å; I79-R81 VanDerWaalsContact C-N 3.29Å; I79-R81 PolarHBondContact O-N 3.29Å; I79-V82 PolarHBondContact O-N 3.2Å; I79-D83 PolarHBondContact O-N 3.1Å
80L87.3Confident89.2Confident121 Ų12181.9 Ų81.963%0.63441%0.414SS*.Hα-helixtrans-61.7-36.9178.9-67.5173.3000112.8N76 E77 M78 A84N76-L80 WeakPolarHBondContact O-CG 3.3Å; N76-L80 PolarHBondContact O-N 3.46Å; N76-L80 VanDerWaalsContact O-N 3.13Å; E77-L80 PolarHBondContact O-N 3.27Å; M78-L80 PolarHBondContact O-N 3.35Å; L80-A84 WeakPolarHBondContact O-CB 3.34Å; L80-A84 PolarHBondContact O-N 3.03Å; L80-A84 VanDerWaalsContact O-N 3.07Å
81R95.5Very high87.3Confident80 Ų8081.4 Ų81.430%0.30241%0.41SS..Hα-helixtrans-69.9-43.8176.2-72.6171.6176.6-81.31.1111.8D67 M69 E77 M78 I79 D83 A84 L85D67-R81 VanDerWaalsContact CG-NH1 3.33Å; D67-R81 IonicContact OD1-NH1 3.32Å; D67-R81 PolarHBondContact OD1-NH1 3.29Å; D67-R81 WeakPolarHBondContact OD2-CD 3.29Å; D67-R81 WeakPolarHBondContact OD2-CG 3.28Å; D67-R81 IonicContact OD2-CZ 2.79Å; D67-R81 IonicContact OD2-NE 2.92Å; D67-R81 IonicContact OD2-NH1 2.75Å; D67-R81 PolarHBondContact OD2-NH1 2.9Å; M69-R81 VanDerWaalsContact SD-CD 3.51Å; E77-R81 WeakPolarHBondContact O-CG 3.38Å; E77-R81 PolarHBondContact O-N 2.79Å; E77-R81 IonicContact OE1-CZ 3.27Å; E77-R81 VanDerWaalsContact OE1-CZ 3.27Å; E77-R81 IonicContact OE1-NE 2.85Å; E77-R81 PolarHBondContact OE1-NE 2.82Å; E77-R81 IonicContact OE1-NH2 2.78Å; E77-R81 PolarHBondContact OE1-NH2 2.86Å; M78-R81 PolarHBondContact O-N 3.26Å; I79-R81 VanDerWaalsContact C-N 3.29Å; I79-R81 PolarHBondContact O-N 3.29Å; R81-D83 PolarHBondContact O-N 3.36Å; R81-A84 PolarHBondContact O-N 2.67Å; R81-A84 VanDerWaalsContact O-N 3.17Å; R81-L85 WeakPolarHBondContact O-CG 2.84Å; R81-L85 PolarHBondContact O-N 3.13Å
82V94.2Very high84.8Confident27 Ų2780.1 Ų80.116%0.16441%0.41CS..Hα-helixtrans-57.9-48.4174.2166.90000110.6L17 I19 L46 M78 I79 A84 L85 L86L17-V82 HydrophobicContact CD1-CG1 4.22Å; L17-V82 HydrophobicContact CD2-CG2 4.4Å; I19-V82 HydrophobicContact CD1-CG2 3.97Å; L46-V82 HydrophobicContact CD2-CG2 4.01Å; M78-V82 HydrophobicContact CG-CG2 4.46Å; M78-V82 VanDerWaalsContact O-CG2 3.31Å; M78-V82 WeakPolarHBondContact O-CG2 3.46Å; M78-V82 PolarHBondContact O-N 3.39Å; I79-V82 PolarHBondContact O-N 3.2Å; V82-A84 VanDerWaalsContact C-N 3.28Å; V82-A84 PolarHBondContact O-N 2.91Å; V82-L85 PolarHBondContact O-N 3.4Å; V82-L86 HydrophobicContact CG1-CD1 3.96Å; V82-L86 WeakPolarHBondContact O-CG 3.37Å; V82-L86 PolarHBondContact O-N 2.91Å
83D85.3Confident82.7Confident82 Ų8278.4 Ų78.444%0.43939%0.39SS..Hα-helixtrans-59.9-38.2176.5-75.4-16.9000112.4I79 R81 R87I79-D83 PolarHBondContact O-N 3.1Å; R81-D83 PolarHBondContact O-N 3.36Å; D83-R87 VanDerWaalsContact O-CB 3.27Å; D83-R87 WeakPolarHBondContact O-CB 3.4Å; D83-R87 PolarHBondContact O-N 2.79Å; D83-R87 VanDerWaalsContact O-N 3.14Å; D83-R87 PolarHBondContact O-NH1 3.48Å
84A85.4Confident80.7Confident26 Ų2680.9 Ų80.922%0.21541%0.408CS..Hα-helixtrans-69.5-38.6177.500000112.8L80 R81 V82 R88L80-A84 WeakPolarHBondContact O-CB 3.34Å; L80-A84 PolarHBondContact O-N 3.03Å; L80-A84 VanDerWaalsContact O-N 3.07Å; R81-A84 PolarHBondContact O-N 2.67Å; R81-A84 VanDerWaalsContact O-N 3.17Å; V82-A84 VanDerWaalsContact C-N 3.28Å; V82-A84 PolarHBondContact O-N 2.91Å; A84-R88 WeakPolarHBondContact O-CB 3.49Å; A84-R88 PolarHBondContact O-N 2.89Å
85L91.9Very high79.5Confident5 Ų580.4 Ų80.43%0.02640%0.402CS..Hα-helixtrans-66.4-50.1177.4-76.2175.2000111.7L17 P44 L46 D66 D67 R81 V82 R87 R88 A89L17-L85 HydrophobicContact CD1-CB 3.7Å; L17-L85 HydrophobicContact CD1-CD1 3.9Å; L17-L85 HydrophobicContact CD1-CG 4.48Å; P44-L85 HydrophobicContact CB-CB 4.04Å; P44-L85 HydrophobicContact CG-CB 4.43Å; L46-L85 HydrophobicContact CB-CD1 3.92Å; D66-L85 HydrophobicContact CB-CD2 3.44Å; D66-L85 VanDerWaalsContact CB-CD2 3.44Å; D67-L85 HydrophobicContact CB-CD1 3.96Å; D67-L85 HydrophobicContact CB-CD2 4.23Å; D67-L85 HydrophobicContact CB-CG 4.44Å; R81-L85 WeakPolarHBondContact O-CG 2.84Å; R81-L85 PolarHBondContact O-N 3.13Å; V82-L85 PolarHBondContact O-N 3.4Å; L85-R87 VanDerWaalsContact C-N 3.33Å; L85-R87 PolarHBondContact O-N 2.82Å; L85-R88 PolarHBondContact O-N 2.87Å; L85-R88 VanDerWaalsContact O-N 3.08Å; L85-A89 PolarHBondContact O-N 2.77Å
86L86.7Confident79Confident33 Ų3380 Ų8017%0.17339%0.394CS..Hα-helixtrans-56.7-48.3176.4-70.7170.2000110.7D16 L17 V82 R88 A89 I91 V92D16-L86 HydrophobicContact CB-CD2 3.75Å; L17-L86 HydrophobicContact CB-CD2 3.89Å; L17-L86 HydrophobicContact CD1-CD2 4.35Å; L17-L86 HydrophobicContact CD1-CG 4.18Å; V82-L86 HydrophobicContact CG1-CD1 3.96Å; V82-L86 WeakPolarHBondContact O-CG 3.37Å; V82-L86 PolarHBondContact O-N 2.91Å; L86-R88 VanDerWaalsContact C-N 3.31Å; L86-R88 PolarHBondContact O-N 2.83Å; L86-A89 PolarHBondContact O-N 2.91Å; L86-I91 HydrophobicContact CD2-CB 4.45Å; L86-I91 HydrophobicContact CD2-CG2 4.18Å; L86-I91 CarbonylContact O-C 3.55Å; L86-V92 PolarHBondContact O-N 2.83Å
87R76.5Confident78.9Confident155 Ų15576 Ų7659%0.58537%0.373SS*.Hα-helixtrans-61-35176.5-173.9176.264.9-101.82.3113.2D83 L85 V92D83-R87 VanDerWaalsContact O-CB 3.27Å; D83-R87 WeakPolarHBondContact O-CB 3.4Å; D83-R87 PolarHBondContact O-N 2.79Å; D83-R87 VanDerWaalsContact O-N 3.14Å; D83-R87 PolarHBondContact O-NH1 3.48Å; L85-R87 VanDerWaalsContact C-N 3.33Å; L85-R87 PolarHBondContact O-N 2.82Å; R87-V92 HydrophobicContact CG-CG2 4.1Å; R87-V92 WeakPolarHBondContact O-CG2 3.23Å
88R79.6Confident78.7Confident165 Ų16575.3 Ų75.362%0.62337%0.374SS*.Hα-helixtrans-72.4-41.1-179.6-177.4-178.6-60.6140.74.8112.2A84 L85 L86 Q90A84-R88 WeakPolarHBondContact O-CB 3.49Å; A84-R88 PolarHBondContact O-N 2.89Å; L85-R88 PolarHBondContact O-N 2.87Å; L85-R88 VanDerWaalsContact O-N 3.08Å; L86-R88 VanDerWaalsContact C-N 3.31Å; L86-R88 PolarHBondContact O-N 2.83Å; R88-Q90 PolarHBondContact O-N 3.41Å
89A76.5Confident78.4Confident42 Ų4273.7 Ų73.735%0.34737%0.366SS..THydrogen-bonded Turntrans-67.53-177.100000113.7P44 L85 L86 I91P44-A89 HydrophobicContact CG-CB 3.51Å; L85-A89 PolarHBondContact O-N 2.77Å; L86-A89 PolarHBondContact O-N 2.91Å; A89-I91 HydrophobicContact CB-CB 4.23Å; A89-I91 HydrophobicContact CB-CD1 3.73Å; A89-I91 HydrophobicContact CB-CG1 3.64Å; A89-I91 PolarHBondContact O-N 2.97Å
90Q65.2Low78.4Confident169 Ų16972.5 Ų72.579%0.7937%0.374SS*.THydrogen-bonded Turntrans52.612.9-166.7-58.7-174.3-9.700113.1R88 V92R88-Q90 PolarHBondContact O-N 3.41Å; Q90-V92 PolarHBondContact O-N 2.75Å
91I57.3Low78.7Confident36 Ų3673.6 Ų73.619%0.18537%0.374CS..  trans-72.223.5142.7-37.7169.6000109.1D16 P44 L86 A89 H93D16-I91 HydrophobicContact CB-CG2 3.98Å; D16-I91 WeakPolarHBondContact O-CD1 3.48Å; D16-I91 VanDerWaalsContact OD1-CG2 3.24Å; D16-I91 WeakPolarHBondContact OD1-CG2 3.37Å; P44-I91 VanDerWaalsContact CD-CD1 3.48Å; P44-I91 HydrophobicContact CG-CD1 4.19Å; L86-I91 HydrophobicContact CD2-CB 4.45Å; L86-I91 HydrophobicContact CD2-CG2 4.18Å; L86-I91 CarbonylContact O-C 3.55Å; A89-I91 HydrophobicContact CB-CB 4.23Å; A89-I91 HydrophobicContact CB-CD1 3.73Å; A89-I91 HydrophobicContact CB-CG1 3.64Å; A89-I91 PolarHBondContact O-N 2.97Å; I91-H93 PolarHBondContact O-N 3.34Å
92V45.1Very low78.7Confident67 Ų6769.8 Ų69.841%0.40636%0.359SS..  -42.497.7128.8-177.10000103.5L86 R87 Q90 T94L86-V92 PolarHBondContact O-N 2.83Å; R87-V92 HydrophobicContact CG-CG2 4.1Å; R87-V92 WeakPolarHBondContact O-CG2 3.23Å; Q90-V92 PolarHBondContact O-N 2.75Å; V92-T94 PolarHBondContact O-N 3.23Å
93H51Low78.8Confident96 Ų9673.4 Ų73.444%0.44437%0.37SS..  trans-35111.2150.1-72.2-76.6000102I91 K95I91-H93 PolarHBondContact O-N 3.34Å; H93-K95 HydrophobicContact CB-CG 3.99Å; H93-K95 PolarHBondContact O-N 3.37Å
94T52.1Low79.2Confident104 Ų10469.5 Ų69.564%0.63835%0.349SS*.  trans-56100155.447.6000099.7V92 E96 Y129V92-T94 PolarHBondContact O-N 3.23Å; T94-E96 CarbonylContact C-O 3.57Å; T94-E96 WeakPolarHBondContact CB-O 3.43Å; T94-E96 CarbonylContact O-C 2.93Å; T94-E96 PolarHBondContact O-N 3.36Å; T94-E96 PolarHBondContact OG1-O 3.3Å; T94-Y129 PolarHBondContact O-OH 2.9Å
95K70.9Confident79.5Confident75 Ų7570.3 Ų70.333%0.32635%0.35SS..SBendtrans-59.4-16.6180-81.5-156.1-122.6160.80106.9H93 L104 D105 Q106 E107 Y129H93-K95 HydrophobicContact CB-CG 3.99Å; H93-K95 PolarHBondContact O-N 3.37Å; K95-L104 CarbonylContact C-O 3.4Å; K95-D105 CarbonylContact O-C 3.59Å; K95-D105 WeakPolarHBondContact O-CA 3.39Å; K95-Q106 HydrophobicContact CB-CB 3.67Å; K95-Q106 HydrophobicContact CD-CB 4.04Å; K95-Q106 HydrophobicContact CD-CG 4.24Å; K95-Q106 HydrophobicContact CG-CB 3.96Å; K95-Q106 HydrophobicContact CG-CG 4.49Å; K95-Q106 VanDerWaalsContact O-CB 3.31Å; K95-Q106 WeakPolarHBondContact O-CB 3.28Å; K95-Q106 PolarHBondContact O-N 3.43Å; K95-E107 HydrophobicContact CB-CG 3.84Å; K95-E107 HydrophobicContact CD-CG 3.43Å; K95-E107 VanDerWaalsContact CD-CG 3.43Å; K95-E107 WeakPolarHBondContact CE-OE1 3.39Å; K95-E107 HydrophobicContact CG-CG 4.1Å; K95-E107 IonicContact NZ-OE1 3.8Å; K95-E107 PolarHBondContact NZ-OE1 3.14Å; K95-Y129 VanDerWaalsContact O-CE2 3.29Å; K95-Y129 WeakPolarHBondContact O-CE2 3.13Å
96E82.7Confident79.1Confident77 Ų7772.5 Ų72.536%0.3636%0.36SS..EExtended strand (participates in β ladder)trans-65.8107.2151.5-156.8171.2-112.500115.7T94 V98 R103 L104T94-E96 CarbonylContact C-O 3.57Å; T94-E96 WeakPolarHBondContact CB-O 3.43Å; T94-E96 CarbonylContact O-C 2.93Å; T94-E96 PolarHBondContact O-N 3.36Å; T94-E96 PolarHBondContact OG1-O 3.3Å; E96-V98 HydrophobicContact CG-CG2 4.13Å; E96-R103 HydrophobicContact CG-CB 4.1Å; E96-R103 WeakPolarHBondContact OE1-CD 3.11Å; E96-R103 IonicContact OE1-NH1 3.04Å; E96-R103 IonicContact OE2-CZ 2.81Å; E96-R103 IonicContact OE2-NH1 4Å; E96-R103 PolarHBondContact OE2-NH1 2.94Å; E96-L104 CarbonylContact C-O 3.58Å; E96-L104 WeakPolarHBondContact CA-O 3.39Å
97L87.8Confident79Confident33 Ų3377 Ų7717%0.17338%0.38CS..EExtended strand (participates in β ladder)trans-93.8130.8160.8177.171.7000109.3V99 R103 L104 Y129 L132 A133L97-V99 HydrophobicContact CD2-CG2 4.46Å; L97-V99 HydrophobicContact CG-CG2 4.33Å; L97-R103 CarbonylContact O-C 3.59Å; L97-R103 WeakPolarHBondContact O-CA 3.29Å; L97-L104 HydrophobicContact CB-CB 4.31Å; L97-L104 PolarHBondContact N-O 3.14Å; L97-L104 PolarHBondContact O-N 3.23Å; L97-Y129 HydrophobicContact CB-CD2 4.06Å; L97-Y129 HydrophobicContact CB-CE2 3.51Å; L97-Y129 HydrophobicContact CD2-CD2 4.4Å; L97-Y129 HydrophobicContact CD2-CE2 4.48Å; L97-L132 HydrophobicContact CD2-CB 3.39Å; L97-A133 HydrophobicContact CD2-CB 4.48Å
98V91.1Very high79.7Confident67 Ų6772.3 Ų72.341%0.40637%0.369SS..EExtended strand (participates in β ladder)trans-112.5123.3179.6-172.30000110.5E96 T102 R103E96-V98 HydrophobicContact CG-CG2 4.13Å; V98-T102 CarbonylContact C-O 3.45Å; V98-T102 WeakPolarHBondContact CA-O 3.38Å; V98-R103 HydrophobicContact CG1-CG 4.26Å; V98-R103 HydrophobicContact CG2-CG 4.14Å
99V91.5Very high80.3Confident5 Ų567.8 Ų67.83%0.0335%0.352CS..EExtended strand (participates in β ladder)trans-128.5107.2175.9179.10000108.2L97 K101 T102 L132 D176 F177 I191L97-V99 HydrophobicContact CD2-CG2 4.46Å; L97-V99 HydrophobicContact CG-CG2 4.33Å; V99-K101 PolarHBondContact O-N 3.44Å; V99-K101 VanDerWaalsContact O-N 3.14Å; V99-T102 PolarHBondContact N-O 3.21Å; V99-T102 WeakPolarHBondContact O-CA 3.42Å; V99-T102 WeakPolarHBondContact O-CB 3.39Å; V99-T102 PolarHBondContact O-N 2.83Å; V99-L132 HydrophobicContact CG2-CB 4.26Å; V99-L132 HydrophobicContact CG2-CD1 4.4Å; V99-L132 HydrophobicContact CG2-CD2 4.26Å; V99-D176 HydrophobicContact CG1-CB 4.19Å; V99-D176 WeakPolarHBondContact O-CB 3.33Å; V99-F177 HydrophobicContact CB-CD1 4.35Å; V99-F177 HydrophobicContact CG1-CB 4.16Å; V99-F177 HydrophobicContact CG1-CD1 3.88Å; V99-F177 HydrophobicContact CG1-CG 4.45Å; V99-I191 HydrophobicContact CG1-CB 4.29Å; V99-I191 HydrophobicContact CG1-CD1 3.83Å; V99-I191 HydrophobicContact CG1-CG1 3.69Å; V99-I191 HydrophobicContact CG1-CG2 3.8Å; V99-I191 HydrophobicContact CG2-CD1 4.09Å
100G92.6Very high81.2Confident58 Ų5869.2 Ų69.260%0.59835%0.352SS*.THydrogen-bonded Turntrans56.6-118.6-173.500000111.1
101K94.4Very high82.7Confident143 Ų14361.2 Ų61.262%0.62232%0.315SS*.THydrogen-bonded Turntrans-92.6-1.8176.2-59.2176.8-171.3170.40113.3V99 T114 D176V99-K101 PolarHBondContact O-N 3.44Å; V99-K101 VanDerWaalsContact O-N 3.14Å; K101-T114 WeakPolarHBondContact CB-OG1 3.47Å; K101-T114 VanDerWaalsContact CD-OG1 3.25Å; K101-T114 WeakPolarHBondContact CD-OG1 3.49Å; K101-D176 WeakPolarHBondContact CA-OD2 3.24Å; K101-D176 VanDerWaalsContact N-CG 3.27Å; K101-D176 PolarHBondContact N-OD1 3.21Å; K101-D176 VanDerWaalsContact N-OD1 3.14Å; K101-D176 PolarHBondContact N-OD2 3.02Å
102T95.8Very high84.5Confident0 Ų065 Ų650%033%0.329CS..EExtended strand (participates in β ladder)trans-95.2133.9-177.8-59.10000111.1V98 V99 L104 I111 K112 T113 N174 D176 F177V98-T102 CarbonylContact C-O 3.45Å; V98-T102 WeakPolarHBondContact CA-O 3.38Å; V99-T102 PolarHBondContact N-O 3.21Å; V99-T102 WeakPolarHBondContact O-CA 3.42Å; V99-T102 WeakPolarHBondContact O-CB 3.39Å; V99-T102 PolarHBondContact O-N 2.83Å; T102-L104 HydrophobicContact CG2-CD1 3.9Å; T102-I111 HydrophobicContact CG2-CD1 3.56Å; T102-I111 HydrophobicContact CG2-CG1 3.6Å; T102-K112 CarbonylContact C-O 3.47Å; T102-K112 VanDerWaalsContact CA-O 3.29Å; T102-K112 WeakPolarHBondContact CA-O 3.33Å; T102-T113 HydrophobicContact CG2-CG2 4.1Å; T102-N174 PolarHBondContact OG1-ND2 2.9Å; T102-D176 WeakPolarHBondContact CB-OD2 3.36Å; T102-D176 PolarHBondContact N-OD2 3.33Å; T102-D176 PolarHBondContact OG1-OD2 3.4Å; T102-F177 HydrophobicContact CG2-CE1 3.94Å
103R94.7Very high86.7Confident104 Ų10462.9 Ų62.939%0.39232%0.317SS..EExtended strand (participates in β ladder)trans-122.7134.6177.6-57.3-178.7174.5-99.8-7.8109.5E96 L97 V98 I111 K112E96-R103 HydrophobicContact CG-CB 4.1Å; E96-R103 WeakPolarHBondContact OE1-CD 3.11Å; E96-R103 IonicContact OE1-NH1 3.04Å; E96-R103 IonicContact OE2-CZ 2.81Å; E96-R103 IonicContact OE2-NH1 4Å; E96-R103 PolarHBondContact OE2-NH1 2.94Å; L97-R103 CarbonylContact O-C 3.59Å; L97-R103 WeakPolarHBondContact O-CA 3.29Å; V98-R103 HydrophobicContact CG1-CG 4.26Å; V98-R103 HydrophobicContact CG2-CG 4.14Å; R103-I111 CarbonylContact O-C 3.59Å; R103-I111 WeakPolarHBondContact O-CA 3.21Å; R103-K112 HydrophobicContact CB-CB 4.32Å; R103-K112 PolarHBondContact N-O 3.48Å; R103-K112 PolarHBondContact O-N 3.4Å
104L94.1Very high88.5Confident0 Ų062.9 Ų62.90%032%0.324CS..EExtended strand (participates in β ladder)trans-119.7115.5177.6-74.380.2000108.8K95 E96 L97 T102 Q110 I111 F125 L128 Y129 L132K95-L104 CarbonylContact C-O 3.4Å; E96-L104 CarbonylContact C-O 3.58Å; E96-L104 WeakPolarHBondContact CA-O 3.39Å; L97-L104 HydrophobicContact CB-CB 4.31Å; L97-L104 PolarHBondContact N-O 3.14Å; L97-L104 PolarHBondContact O-N 3.23Å; T102-L104 HydrophobicContact CG2-CD1 3.9Å; L104-Q110 CarbonylContact C-O 3.5Å; L104-Q110 WeakPolarHBondContact CA-O 3.41Å; L104-I111 HydrophobicContact CD1-CD1 4.26Å; L104-I111 HydrophobicContact CD1-CG1 4.44Å; L104-I111 HydrophobicContact CG-CD1 4.32Å; L104-I111 HydrophobicContact CG-CG1 4.35Å; L104-F125 HydrophobicContact CB-CE2 3.92Å; L104-F125 HydrophobicContact CB-CZ 3.82Å; L104-F125 HydrophobicContact CD2-CE2 4.39Å; L104-F125 HydrophobicContact CD2-CZ 4.48Å; L104-F125 HydrophobicContact CG-CE2 4.37Å; L104-L128 HydrophobicContact CD2-CB 4.38Å; L104-L128 HydrophobicContact CD2-CD2 3.7Å; L104-L128 HydrophobicContact CD2-CG 3.79Å; L104-L128 HydrophobicContact CG-CD2 4.45Å; L104-Y129 HydrophobicContact CB-CD2 4.09Å; L104-Y129 HydrophobicContact CD2-CD2 4.34Å; L104-L132 HydrophobicContact CD1-CD1 3.85Å; L104-L132 HydrophobicContact CD2-CD1 3.98Å
105D91.6Very high90Very high43 Ų4364.8 Ų64.823%0.2333%0.33CS..EExtended strand (participates in β ladder)trans-100.4110.3177.7176.32.6000111.5K95 E107 T108 Y109 Q110 F125K95-D105 CarbonylContact O-C 3.59Å; K95-D105 WeakPolarHBondContact O-CA 3.39Å; D105-E107 VanDerWaalsContact C-N 3.28Å; D105-E107 PolarHBondContact O-N 3.23Å; D105-E107 WeakPolarHBondContact OD1-CB 3.47Å; D105-E107 PolarHBondContact OD1-N 3.12Å; D105-T108 WeakPolarHBondContact CB-OG1 3.48Å; D105-T108 PolarHBondContact O-N 3.26Å; D105-T108 WeakPolarHBondContact OD2-CG2 3.44Å; D105-T108 PolarHBondContact OD2-OG1 3.02Å; D105-Y109 CarbonylContact O-C 3.59Å; D105-Y109 WeakPolarHBondContact O-CA 3.29Å; D105-Y109 PolarHBondContact O-N 3.46Å; D105-Q110 PolarHBondContact N-O 2.74Å; D105-Q110 PolarHBondContact O-N 3.3Å; D105-Q110 VanDerWaalsContact O-N 3.13Å; D105-F125 WeakPolarHBondContact O-CE2 3.31Å; D105-F125 WeakPolarHBondContact O-CZ 3.39Å
106Q84.8Confident91Very high51 Ų5165.7 Ų65.724%0.23834%0.336CS..THydrogen-bonded Turntrans-73.5-11-178.3-172-173.3-1.200113.6K95 F125 Y129K95-Q106 HydrophobicContact CB-CB 3.67Å; K95-Q106 HydrophobicContact CD-CB 4.04Å; K95-Q106 HydrophobicContact CD-CG 4.24Å; K95-Q106 HydrophobicContact CG-CB 3.96Å; K95-Q106 HydrophobicContact CG-CG 4.49Å; K95-Q106 VanDerWaalsContact O-CB 3.31Å; K95-Q106 WeakPolarHBondContact O-CB 3.28Å; K95-Q106 PolarHBondContact O-N 3.43Å; Q106-F125 VanDerWaalsContact CA-CE1 3.4Å; Q106-F125 HydrophobicContact CB-CE1 3.7Å; Q106-F125 HydrophobicContact CB-CZ 4.11Å; Q106-F125 HydrophobicContact CG-CE1 4Å; Q106-Y129 HydrophobicContact CB-CD2 4.29Å; Q106-Y129 HydrophobicContact CB-CE2 4.04Å; Q106-Y129 PolarHBondContact OE1-OH 3.25Å
107E84.3Confident91.6Very high127 Ų12765.7 Ų65.759%0.59334%0.341SS*.THydrogen-bonded Turntrans-79-45.4170.6-63.1-158.8148.300111.8K95 D105K95-E107 HydrophobicContact CB-CG 3.84Å; K95-E107 HydrophobicContact CD-CG 3.43Å; K95-E107 VanDerWaalsContact CD-CG 3.43Å; K95-E107 WeakPolarHBondContact CE-OE1 3.39Å; K95-E107 HydrophobicContact CG-CG 4.1Å; K95-E107 IonicContact NZ-OE1 3.8Å; K95-E107 PolarHBondContact NZ-OE1 3.14Å; D105-E107 VanDerWaalsContact C-N 3.28Å; D105-E107 PolarHBondContact O-N 3.23Å; D105-E107 WeakPolarHBondContact OD1-CB 3.47Å; D105-E107 PolarHBondContact OD1-N 3.12Å
108T90.6Very high91.9Very high56 Ų5666.3 Ų66.334%0.34434%0.343SS..THydrogen-bonded Turntrans-96.9-7.3-174.660.40000112.6D105 Q110 T119D105-T108 WeakPolarHBondContact CB-OG1 3.48Å; D105-T108 PolarHBondContact O-N 3.26Å; D105-T108 WeakPolarHBondContact OD2-CG2 3.44Å; D105-T108 PolarHBondContact OD2-OG1 3.02Å; T108-Q110 PolarHBondContact O-N 3.13Å; T108-Q110 VanDerWaalsContact OG1-CB 3.31Å; T108-Q110 WeakPolarHBondContact OG1-CB 3.23Å; T108-Q110 VanDerWaalsContact OG1-CG 3.29Å; T108-Q110 WeakPolarHBondContact OG1-CG 3.29Å; T108-Q110 PolarHBondContact OG1-N 2.82Å; T108-T119 WeakPolarHBondContact O-CG2 3.42Å
109Y92.4Very high92.2Very high71 Ų7167.2 Ų67.228%0.27835%0.349SS..THydrogen-bonded Turntrans55.229.5-168.4-52.4-61.9000112.7D105 L120 Q122 F125 L126D105-Y109 CarbonylContact O-C 3.59Å; D105-Y109 WeakPolarHBondContact O-CA 3.29Å; D105-Y109 PolarHBondContact O-N 3.46Å; Y109-L120 PolarHBondContact O-N 2.73Å; Y109-Q122 HydrophobicContact CE1-CG 3.94Å; Y109-Q122 HydrophobicContact CE2-CG 4.14Å; Y109-Q122 PolarHBondContact OH-NE2 3.27Å; Y109-F125 VanDerWaalsContact CA-CD2 3.48Å; Y109-F125 HydrophobicContact CD1-CB 4.05Å; Y109-F125 AromaticContact CD1-CD1 3.6Å; Y109-F125 HydrophobicContact CD1-CD1 3.6Å; Y109-F125 HydrophobicContact CD1-CE1 4.24Å; Y109-F125 AromaticContact CD1-CG 3.79Å; Y109-F125 HydrophobicContact CD1-CG 3.79Å; Y109-F125 HydrophobicContact CE1-CD1 4.38Å; Y109-F125 HydrophobicContact CG-CB 4.45Å; Y109-F125 HydrophobicContact CG-CG 4.34Å; Y109-F125 VanDerWaalsContact O-CD2 3.29Å; Y109-F125 WeakPolarHBondContact O-CD2 3.46Å; Y109-L126 HydrophobicContact CE1-CD2 4.44Å
110Q95.3Very high92.4Very high72 Ų7267.2 Ų67.234%0.33635%0.348SS..EExtended strand (participates in β ladder)trans-91.3136.6-177.8-71.5-178.84.700111.9L104 D105 T108 T117 E118 T119 F125L104-Q110 CarbonylContact C-O 3.5Å; L104-Q110 WeakPolarHBondContact CA-O 3.41Å; D105-Q110 PolarHBondContact N-O 2.74Å; D105-Q110 PolarHBondContact O-N 3.3Å; D105-Q110 VanDerWaalsContact O-N 3.13Å; T108-Q110 PolarHBondContact O-N 3.13Å; T108-Q110 VanDerWaalsContact OG1-CB 3.31Å; T108-Q110 WeakPolarHBondContact OG1-CB 3.23Å; T108-Q110 VanDerWaalsContact OG1-CG 3.29Å; T108-Q110 WeakPolarHBondContact OG1-CG 3.29Å; T108-Q110 PolarHBondContact OG1-N 2.82Å; Q110-T117 HydrophobicContact CB-CG2 4.38Å; Q110-E118 CarbonylContact C-O 3.58Å; Q110-E118 VanDerWaalsContact CA-O 3.23Å; Q110-E118 WeakPolarHBondContact CA-O 3.32Å; Q110-T119 WeakPolarHBondContact CG-OG1 3.49Å; Q110-F125 WeakPolarHBondContact O-CE2 3.37Å
111I95.8Very high92.6Very high1 Ų167.5 Ų67.51%0.00534%0.34CS..EExtended strand (participates in β ladder)trans-106.4130.7162-176.7163.5000108.7T102 R103 L104 T113 T117 E118 L120 L128 L171T102-I111 HydrophobicContact CG2-CD1 3.56Å; T102-I111 HydrophobicContact CG2-CG1 3.6Å; R103-I111 CarbonylContact O-C 3.59Å; R103-I111 WeakPolarHBondContact O-CA 3.21Å; L104-I111 HydrophobicContact CD1-CD1 4.26Å; L104-I111 HydrophobicContact CD1-CG1 4.44Å; L104-I111 HydrophobicContact CG-CD1 4.32Å; L104-I111 HydrophobicContact CG-CG1 4.35Å; I111-T113 HydrophobicContact CG1-CG2 4.34Å; I111-T117 WeakPolarHBondContact O-CA 3.35Å; I111-E118 HydrophobicContact CG2-CG 3.31Å; I111-E118 WeakPolarHBondContact CG2-OE1 3.08Å; I111-E118 PolarHBondContact N-O 3.46Å; I111-E118 PolarHBondContact O-N 2.77Å; I111-L120 HydrophobicContact CB-CD1 4.43Å; I111-L120 HydrophobicContact CB-CG 4.49Å; I111-L120 HydrophobicContact CG2-CD1 3.99Å; I111-L120 HydrophobicContact CG2-CD2 3.71Å; I111-L120 HydrophobicContact CG2-CG 3.77Å; I111-L128 HydrophobicContact CD1-CD2 3.81Å; I111-L171 HydrophobicContact CD1-CD1 4.44Å; I111-L171 HydrophobicContact CD1-CD2 3.64Å
112K95.5Very high92.5Very high114 Ų11465.2 Ų65.250%0.49633%0.331SS..EExtended strand (participates in β ladder)trans-119.1114.2177.2-179.6173.6-177.7-179.40108.7T102 R103 Q116 T117T102-K112 CarbonylContact C-O 3.47Å; T102-K112 VanDerWaalsContact CA-O 3.29Å; T102-K112 WeakPolarHBondContact CA-O 3.33Å; R103-K112 HydrophobicContact CB-CB 4.32Å; R103-K112 PolarHBondContact N-O 3.48Å; R103-K112 PolarHBondContact O-N 3.4Å; K112-Q116 CarbonylContact C-O 3.56Å; K112-Q116 WeakPolarHBondContact CA-O 3.35Å; K112-T117 HydrophobicContact CB-CG2 4.37Å
113T92.7Very high92.3Very high24 Ų2468.2 Ų68.215%0.14734%0.344CS..  trans-102.2-175.6170.869.70000109.2T102 I111 D115 Q116T102-T113 HydrophobicContact CG2-CG2 4.1Å; I111-T113 HydrophobicContact CG1-CG2 4.34Å; T113-D115 PolarHBondContact O-N 3.39Å; T113-Q116 PolarHBondContact N-O 2.75Å; T113-Q116 WeakPolarHBondContact OG1-CG 3.32Å; T113-Q116 PolarHBondContact OG1-N 2.85Å; T113-Q116 PolarHBondContact OG1-O 2.6Å
114T86.9Confident92.4Very high95 Ų9563.5 Ų63.558%0.58333%0.327SS*.SBendtrans-60.5-35.4177.4-57.90000112.2K101K101-T114 WeakPolarHBondContact CB-OG1 3.47Å; K101-T114 VanDerWaalsContact CD-OG1 3.25Å; K101-T114 WeakPolarHBondContact CD-OG1 3.49Å
115D85.4Confident92.5Very high145 Ų14563.5 Ų63.578%0.77533%0.327SS*.SBendtrans-101.7-19.2-168.6-55.9-35.8000113.3T113T113-D115 PolarHBondContact O-N 3.39Å
116Q91.1Very high92.4Very high94 Ų9463.4 Ų63.444%0.43933%0.326SS..  trans-154.3153.9-172.262.8-178.939.500113.7K112 T113 E118K112-Q116 CarbonylContact C-O 3.56Å; K112-Q116 WeakPolarHBondContact CA-O 3.35Å; T113-Q116 PolarHBondContact N-O 2.75Å; T113-Q116 WeakPolarHBondContact OG1-CG 3.32Å; T113-Q116 PolarHBondContact OG1-N 2.85Å; T113-Q116 PolarHBondContact OG1-O 2.6Å; Q116-E118 PolarHBondContact NE2-OE1 2.97Å
117T95.1Very high92.9Very high76 Ų7661 Ų6147%0.46632%0.315SS..EExtended strand (participates in β ladder)trans-117.6127.4163.4-55.10000107.7Q110 I111 K112Q110-T117 HydrophobicContact CB-CG2 4.38Å; I111-T117 WeakPolarHBondContact O-CA 3.35Å; K112-T117 HydrophobicContact CB-CG2 4.37Å
118E95.2Very high93.5Very high46 Ų4654.9 Ų54.922%0.21529%0.286CS..EExtended strand (participates in β ladder)trans-137.7149.117864.5178.1163.800110.9Q110 I111 Q116 L120 R170Q110-E118 CarbonylContact C-O 3.58Å; Q110-E118 VanDerWaalsContact CA-O 3.23Å; Q110-E118 WeakPolarHBondContact CA-O 3.32Å; I111-E118 HydrophobicContact CG2-CG 3.31Å; I111-E118 WeakPolarHBondContact CG2-OE1 3.08Å; I111-E118 PolarHBondContact N-O 3.46Å; I111-E118 PolarHBondContact O-N 2.77Å; Q116-E118 PolarHBondContact NE2-OE1 2.97Å; E118-L120 HydrophobicContact CG-CD2 3.87Å; E118-R170 VanDerWaalsContact OE1-CD 3.3Å; E118-R170 WeakPolarHBondContact OE1-CD 3.38Å; E118-R170 WeakPolarHBondContact OE1-CG 3.28Å; E118-R170 WeakPolarHBondContact OE2-CD 3.45Å; E118-R170 IonicContact OE2-NE 3.64Å
119T96.8Very high93.6Very high87 Ų8753.5 Ų53.553%0.53428%0.275SS..EExtended strand (participates in β ladder)trans-92.7124.8171.3-55.50000109.3T108 Q110T108-T119 WeakPolarHBondContact O-CG2 3.42Å; Q110-T119 WeakPolarHBondContact CG-OG1 3.49Å
120L96.3Very high93.5Very high4 Ų452 Ų522%0.02127%0.27CS..PPolyproline II helixtrans-89.3151.3178-56.3-167.9000110.9Y109 I111 E118 Q122 F125 L128 L167 R170Y109-L120 PolarHBondContact O-N 2.73Å; I111-L120 HydrophobicContact CB-CD1 4.43Å; I111-L120 HydrophobicContact CB-CG 4.49Å; I111-L120 HydrophobicContact CG2-CD1 3.99Å; I111-L120 HydrophobicContact CG2-CD2 3.71Å; I111-L120 HydrophobicContact CG2-CG 3.77Å; E118-L120 HydrophobicContact CG-CD2 3.87Å; L120-Q122 PolarHBondContact O-N 3.33Å; L120-F125 HydrophobicContact CB-CB 4.03Å; L120-F125 HydrophobicContact CB-CD2 4.4Å; L120-F125 HydrophobicContact CD1-CD2 4.45Å; L120-L128 HydrophobicContact CD1-CD2 3.97Å; L120-L167 HydrophobicContact CD1-CD2 4.17Å; L120-R170 VanDerWaalsContact CD2-CD 3.42Å
121P95.6Very high93.5Very high65 Ų6548.6 Ų48.642%0.42225%0.254SS..PPolyproline II helixtrans-53.7136.3165.4-2534.9000110.7K123 E124 F125P121-K123 VanDerWaalsContact C-N 3.33Å; P121-K123 PolarHBondContact O-N 2.8Å; P121-K123 VanDerWaalsContact O-N 3.13Å; P121-E124 HydrophobicContact CB-CB 4.36Å; P121-E124 HydrophobicContact CB-CG 4.2Å; P121-E124 VanDerWaalsContact CD-OE2 3.32Å; P121-E124 WeakPolarHBondContact CD-OE2 3.31Å; P121-E124 HydrophobicContact CG-CG 4.46Å; P121-E124 WeakPolarHBondContact CG-OE2 3.41Å; P121-E124 WeakPolarHBondContact O-CA 3.4Å; P121-E124 WeakPolarHBondContact O-CB 3.29Å; P121-E124 PolarHBondContact O-N 3.18Å; P121-F125 PolarHBondContact O-N 2.94Å
122Q91.8Very high93.3Very high95 Ų9548.7 Ų48.744%0.44425%0.254SS..Hα-helixtrans-47.1-49.8-170.5-174.9-174.732.600113.9Y109 L120 E124 F125 L126Y109-Q122 HydrophobicContact CE1-CG 3.94Å; Y109-Q122 HydrophobicContact CE2-CG 4.14Å; Y109-Q122 PolarHBondContact OH-NE2 3.27Å; L120-Q122 PolarHBondContact O-N 3.33Å; Q122-E124 PolarHBondContact O-N 2.76Å; Q122-F125 WeakPolarHBondContact O-CB 3.14Å; Q122-F125 PolarHBondContact O-N 3.45Å; Q122-L126 HydrophobicContact CG-CD1 4Å; Q122-L126 HydrophobicContact CG-CG 4.43Å; Q122-L126 VanDerWaalsContact O-CG 3.28Å; Q122-L126 WeakPolarHBondContact O-CG 3.43Å; Q122-L126 PolarHBondContact O-N 3.37Å
123K92.9Very high92.9Very high62 Ų6245 Ų4527%0.2725%0.245SC..Hα-helixtrans-67.4-34.6-179.3-60.9-64.6-177.7-172.30113P121 L127 I148 W149P121-K123 VanDerWaalsContact C-N 3.33Å; P121-K123 PolarHBondContact O-N 2.8Å; P121-K123 VanDerWaalsContact O-N 3.13Å; K123-L127 VanDerWaalsContact O-CB 3.22Å; K123-L127 WeakPolarHBondContact O-CB 3.31Å; K123-L127 PolarHBondContact O-N 2.82Å; K123-I148 HydrophobicContact CD-CG2 3.77Å; K123-I148 PolarHBondContact NZ-O 3.23Å; K123-W149 HydrophobicContact CB-CH2 3.91Å; K123-W149 HydrophobicContact CB-CZ2 3.65Å; K123-W149 HydrophobicContact CD-CD2 4.25Å; K123-W149 HydrophobicContact CD-CZ2 4.17Å; K123-W149 HydrophobicContact CG-CZ2 3.92Å
124E96.5Very high92.6Very high5 Ų549.1 Ų49.12%0.02326%0.259CS..Hα-helixtrans-68.2-41.1174.5-63.2177.9-178.600110.4P121 Q122 L128 H163 R166 L167 R170P121-E124 HydrophobicContact CB-CB 4.36Å; P121-E124 HydrophobicContact CB-CG 4.2Å; P121-E124 VanDerWaalsContact CD-OE2 3.32Å; P121-E124 WeakPolarHBondContact CD-OE2 3.31Å; P121-E124 HydrophobicContact CG-CG 4.46Å; P121-E124 WeakPolarHBondContact CG-OE2 3.41Å; P121-E124 WeakPolarHBondContact O-CA 3.4Å; P121-E124 WeakPolarHBondContact O-CB 3.29Å; P121-E124 PolarHBondContact O-N 3.18Å; Q122-E124 PolarHBondContact O-N 2.76Å; E124-L128 WeakPolarHBondContact O-CB 3.22Å; E124-L128 PolarHBondContact O-N 2.84Å; E124-H163 HydrophobicContact CG-CB 4.39Å; E124-H163 VanDerWaalsContact CG-CD2 3.43Å; E124-H163 WeakPolarHBondContact CG-CD2 3.14Å; E124-R166 WeakPolarHBondContact OE1-CD 3.25Å; E124-R166 IonicContact OE1-NH1 3.92Å; E124-R166 PolarHBondContact OE1-NH1 3.26Å; E124-L167 HydrophobicContact CB-CD2 4.07Å; E124-L167 HydrophobicContact CB-CG 4.38Å; E124-R170 IonicContact OE2-CZ 3.92Å; E124-R170 VanDerWaalsContact OE2-CZ 3.28Å; E124-R170 IonicContact OE2-NH1 2.84Å; E124-R170 PolarHBondContact OE2-NH1 3.28Å; E124-R170 IonicContact OE2-NH2 3.85Å; E124-R170 PolarHBondContact OE2-NH2 3.25Å
125F95.4Very high92.7Very high0 Ų047.1 Ų47.10%025%0.247CC..Hα-helixtrans-61-54.1174-174.4-84.7000111.8L104 D105 Q106 Y109 Q110 L120 P121 Q122 L127 L128 Y129L104-F125 HydrophobicContact CB-CE2 3.92Å; L104-F125 HydrophobicContact CB-CZ 3.82Å; L104-F125 HydrophobicContact CD2-CE2 4.39Å; L104-F125 HydrophobicContact CD2-CZ 4.48Å; L104-F125 HydrophobicContact CG-CE2 4.37Å; D105-F125 WeakPolarHBondContact O-CE2 3.31Å; D105-F125 WeakPolarHBondContact O-CZ 3.39Å; Q106-F125 VanDerWaalsContact CA-CE1 3.4Å; Q106-F125 HydrophobicContact CB-CE1 3.7Å; Q106-F125 HydrophobicContact CB-CZ 4.11Å; Q106-F125 HydrophobicContact CG-CE1 4Å; Y109-F125 VanDerWaalsContact CA-CD2 3.48Å; Y109-F125 HydrophobicContact CD1-CB 4.05Å; Y109-F125 AromaticContact CD1-CD1 3.6Å; Y109-F125 HydrophobicContact CD1-CD1 3.6Å; Y109-F125 HydrophobicContact CD1-CE1 4.24Å; Y109-F125 AromaticContact CD1-CG 3.79Å; Y109-F125 HydrophobicContact CD1-CG 3.79Å; Y109-F125 HydrophobicContact CE1-CD1 4.38Å; Y109-F125 HydrophobicContact CG-CB 4.45Å; Y109-F125 HydrophobicContact CG-CG 4.34Å; Y109-F125 VanDerWaalsContact O-CD2 3.29Å; Y109-F125 WeakPolarHBondContact O-CD2 3.46Å; Q110-F125 WeakPolarHBondContact O-CE2 3.37Å; L120-F125 HydrophobicContact CB-CB 4.03Å; L120-F125 HydrophobicContact CB-CD2 4.4Å; L120-F125 HydrophobicContact CD1-CD2 4.45Å; P121-F125 PolarHBondContact O-N 2.94Å; Q122-F125 WeakPolarHBondContact O-CB 3.14Å; Q122-F125 PolarHBondContact O-N 3.45Å; F125-L127 VanDerWaalsContact C-N 3.27Å; F125-L127 PolarHBondContact O-N 3.45Å; F125-L128 PolarHBondContact O-N 2.96Å; F125-L128 VanDerWaalsContact O-N 3.16Å; F125-Y129 AromaticContact CE1-CD2 3.72Å; F125-Y129 HydrophobicContact CE1-CD2 3.72Å; F125-Y129 HydrophobicContact CE1-CG 4.06Å; F125-Y129 AromaticContact CZ-CD2 3.86Å; F125-Y129 HydrophobicContact CZ-CD2 3.86Å; F125-Y129 WeakPolarHBondContact O-CB 3.18Å; F125-Y129 PolarHBondContact O-N 2.94Å
126L91.2Very high93.1Very high41 Ų4145 Ų4522%0.21524%0.236CC..Hα-helixtrans-60.4-39.4-176.9-69.3174.8000111.5Y109 Q122 K130 I148Y109-L126 HydrophobicContact CE1-CD2 4.44Å; Q122-L126 HydrophobicContact CG-CD1 4Å; Q122-L126 HydrophobicContact CG-CG 4.43Å; Q122-L126 VanDerWaalsContact O-CG 3.28Å; Q122-L126 WeakPolarHBondContact O-CG 3.43Å; Q122-L126 PolarHBondContact O-N 3.37Å; L126-K130 VanDerWaalsContact O-CB 3.29Å; L126-K130 WeakPolarHBondContact O-CB 3.45Å; L126-K130 PolarHBondContact O-N 3Å; L126-I148 HydrophobicContact CB-CG2 3.99Å; L126-I148 HydrophobicContact CD1-CG2 4.41Å
127L95Very high93Very high0 Ų045.5 Ų45.50%024%0.237CC..Hα-helixtrans-61.8-48.8174.5-179.658.6000112.4K123 F125 K130 L131 L144 I148 H163 I164 L167K123-L127 VanDerWaalsContact O-CB 3.22Å; K123-L127 WeakPolarHBondContact O-CB 3.31Å; K123-L127 PolarHBondContact O-N 2.82Å; F125-L127 VanDerWaalsContact C-N 3.27Å; F125-L127 PolarHBondContact O-N 3.45Å; L127-K130 PolarHBondContact O-N 3.29Å; L127-L131 HydrophobicContact CD1-CD1 4.31Å; L127-L131 HydrophobicContact CG-CD1 4.47Å; L127-L131 WeakPolarHBondContact O-CG 3.31Å; L127-L131 PolarHBondContact O-N 3.04Å; L127-L131 VanDerWaalsContact O-N 3.15Å; L127-L144 HydrophobicContact CD1-CB 4.34Å; L127-L144 HydrophobicContact CD1-CD1 3.94Å; L127-L144 HydrophobicContact CD1-CD2 3.88Å; L127-L144 HydrophobicContact CD1-CG 4.26Å; L127-I148 HydrophobicContact CB-CD1 3.81Å; L127-I148 HydrophobicContact CD1-CD1 3.58Å; L127-I148 HydrophobicContact CG-CD1 4.3Å; L127-H163 HydrophobicContact CD2-CB 3.7Å; L127-I164 HydrophobicContact CD1-CD1 4.36Å; L127-I164 HydrophobicContact CD2-CD1 3.76Å; L127-I164 HydrophobicContact CD2-CG1 4.05Å; L127-I164 HydrophobicContact CG-CD1 4.13Å; L127-L167 HydrophobicContact CB-CD1 4.37Å; L127-L167 HydrophobicContact CD2-CD1 4.01Å; L127-L167 HydrophobicContact CG-CD1 4.14Å
128L96.5Very high93Very high0 Ų045.4 Ų45.40%023%0.233CC..Hα-helixtrans-63.2-47.3178.6-177.867.8000111.5L104 I111 L120 E124 F125 K130 L131 L132 L167 L171 F177 I179L104-L128 HydrophobicContact CD2-CB 4.38Å; L104-L128 HydrophobicContact CD2-CD2 3.7Å; L104-L128 HydrophobicContact CD2-CG 3.79Å; L104-L128 HydrophobicContact CG-CD2 4.45Å; I111-L128 HydrophobicContact CD1-CD2 3.81Å; L120-L128 HydrophobicContact CD1-CD2 3.97Å; E124-L128 WeakPolarHBondContact O-CB 3.22Å; E124-L128 PolarHBondContact O-N 2.84Å; F125-L128 PolarHBondContact O-N 2.96Å; F125-L128 VanDerWaalsContact O-N 3.16Å; L128-K130 VanDerWaalsContact C-N 3.33Å; L128-K130 PolarHBondContact O-N 3.37Å; L128-L131 PolarHBondContact O-N 3.32Å; L128-L132 HydrophobicContact CD1-CD1 3.9Å; L128-L132 HydrophobicContact CD1-CG 4.34Å; L128-L132 HydrophobicContact CG-CD1 3.88Å; L128-L132 WeakPolarHBondContact O-CG 3.24Å; L128-L132 PolarHBondContact O-N 2.84Å; L128-L167 HydrophobicContact CB-CD1 4.08Å; L128-L167 HydrophobicContact CB-CD2 4.09Å; L128-L167 HydrophobicContact CD2-CD2 4.28Å; L128-L171 HydrophobicContact CD1-CD1 3.86Å; L128-L171 HydrophobicContact CD2-CD1 3.67Å; L128-L171 HydrophobicContact CG-CD1 4.43Å; L128-F177 HydrophobicContact CD1-CE2 3.72Å; L128-F177 HydrophobicContact CD1-CZ 4Å; L128-F177 HydrophobicContact CD2-CZ 4.49Å; L128-I179 HydrophobicContact CD1-CD1 3.85Å; L128-I179 HydrophobicContact CD1-CG1 4.44Å
129Y92.6Very high92.9Very high27 Ų2743.3 Ų43.311%0.10622%0.223CC..Hα-helixtrans-57.7-46.7178.4-170.1-82.6000110.9T94 K95 L97 L104 Q106 F125 L131 L132 A133T94-Y129 PolarHBondContact O-OH 2.9Å; K95-Y129 VanDerWaalsContact O-CE2 3.29Å; K95-Y129 WeakPolarHBondContact O-CE2 3.13Å; L97-Y129 HydrophobicContact CB-CD2 4.06Å; L97-Y129 HydrophobicContact CB-CE2 3.51Å; L97-Y129 HydrophobicContact CD2-CD2 4.4Å; L97-Y129 HydrophobicContact CD2-CE2 4.48Å; L104-Y129 HydrophobicContact CB-CD2 4.09Å; L104-Y129 HydrophobicContact CD2-CD2 4.34Å; Q106-Y129 HydrophobicContact CB-CD2 4.29Å; Q106-Y129 HydrophobicContact CB-CE2 4.04Å; Q106-Y129 PolarHBondContact OE1-OH 3.25Å; F125-Y129 AromaticContact CE1-CD2 3.72Å; F125-Y129 HydrophobicContact CE1-CD2 3.72Å; F125-Y129 HydrophobicContact CE1-CG 4.06Å; F125-Y129 AromaticContact CZ-CD2 3.86Å; F125-Y129 HydrophobicContact CZ-CD2 3.86Å; F125-Y129 WeakPolarHBondContact O-CB 3.18Å; F125-Y129 PolarHBondContact O-N 2.94Å; Y129-L131 PolarHBondContact O-N 3.04Å; Y129-L132 PolarHBondContact O-N 2.92Å; Y129-A133 HydrophobicContact CD1-CB 4.49Å; Y129-A133 HydrophobicContact CE1-CB 4.4Å; Y129-A133 VanDerWaalsContact O-CB 3.23Å; Y129-A133 WeakPolarHBondContact O-CB 3.24Å; Y129-A133 PolarHBondContact O-N 2.81Å
130K89.8Confident92.9Very high40 Ų4041.4 Ų41.417%0.17421%0.211CC..Hα-helixtrans-59.1-47.4178.2-178.368.3-169.5-144.40112.1L126 L127 L128 Y134 F139 L144 E147L126-K130 VanDerWaalsContact O-CB 3.29Å; L126-K130 WeakPolarHBondContact O-CB 3.45Å; L126-K130 PolarHBondContact O-N 3Å; L127-K130 PolarHBondContact O-N 3.29Å; L128-K130 VanDerWaalsContact C-N 3.33Å; L128-K130 PolarHBondContact O-N 3.37Å; K130-Y134 HydrophobicContact CD-CD2 4.17Å; K130-Y134 HydrophobicContact CD-CE2 3.93Å; K130-Y134 WeakPolarHBondContact O-CD2 3.33Å; K130-F139 HydrophobicContact CD-CE1 4.41Å; K130-F139 HydrophobicContact CD-CZ 4.37Å; K130-F139 VanDerWaalsContact CE-CZ 3.41Å; K130-F139 HydrophobicContact CG-CE1 4.39Å; K130-F139 HydrophobicContact CG-CZ 4.3Å; K130-L144 HydrophobicContact CG-CD2 4.31Å; K130-E147 VanDerWaalsContact CD-OE2 3.28Å; K130-E147 WeakPolarHBondContact CD-OE2 3.5Å; K130-E147 WeakPolarHBondContact CE-OE2 3.37Å; K130-E147 IonicContact NZ-OE1 2.61Å; K130-E147 PolarHBondContact NZ-OE1 3.01Å; K130-E147 IonicContact NZ-OE2 2.98Å; K130-E147 PolarHBondContact NZ-OE2 3.46Å
131L94.8Very high92.8Very high0 Ų043.5 Ų43.50%022%0.219CC..Hα-helixtrans-65-41.2-178.9-67.5172.4000111.7L127 L128 Y129 Y134 F139 L144 I164 I179 A189L127-L131 HydrophobicContact CD1-CD1 4.31Å; L127-L131 HydrophobicContact CG-CD1 4.47Å; L127-L131 WeakPolarHBondContact O-CG 3.31Å; L127-L131 PolarHBondContact O-N 3.04Å; L127-L131 VanDerWaalsContact O-N 3.15Å; L128-L131 PolarHBondContact O-N 3.32Å; Y129-L131 PolarHBondContact O-N 3.04Å; L131-Y134 CarbonylContact O-C 3.59Å; L131-Y134 PolarHBondContact O-N 3.18Å; L131-F139 HydrophobicContact CD2-CD2 3.75Å; L131-F139 HydrophobicContact CD2-CE2 4.44Å; L131-F139 HydrophobicContact CD2-CG 4.46Å; L131-L144 HydrophobicContact CD2-CD2 4.29Å; L131-I164 HydrophobicContact CD1-CD1 3.83Å; L131-I179 HydrophobicContact CD1-CD1 4.33Å; L131-I179 HydrophobicContact CD1-CG1 4.46Å; L131-I179 HydrophobicContact CD1-CG2 3.91Å; L131-A189 HydrophobicContact CB-CB 3.9Å; L131-A189 WeakPolarHBondContact O-CB 3.11Å
132L93.2Very high92.6Very high2 Ų244.7 Ų44.71%0.0122%0.219CC..Hα-helixtrans-77.1-27.5-178.7-69.1173.1000113.6L97 V99 L104 L128 Y129 Y134 P135 F177 A189L97-L132 HydrophobicContact CD2-CB 3.39Å; V99-L132 HydrophobicContact CG2-CB 4.26Å; V99-L132 HydrophobicContact CG2-CD1 4.4Å; V99-L132 HydrophobicContact CG2-CD2 4.26Å; L104-L132 HydrophobicContact CD1-CD1 3.85Å; L104-L132 HydrophobicContact CD2-CD1 3.98Å; L128-L132 HydrophobicContact CD1-CD1 3.9Å; L128-L132 HydrophobicContact CD1-CG 4.34Å; L128-L132 HydrophobicContact CG-CD1 3.88Å; L128-L132 WeakPolarHBondContact O-CG 3.24Å; L128-L132 PolarHBondContact O-N 2.84Å; Y129-L132 PolarHBondContact O-N 2.92Å; L132-Y134 PolarHBondContact O-N 2.96Å; L132-P135 WeakPolarHBondContact O-CD 3.37Å; L132-P135 WeakPolarHBondContact O-CG 3.27Å; L132-F177 HydrophobicContact CD1-CD1 4.1Å; L132-F177 HydrophobicContact CD1-CD2 4.34Å; L132-F177 HydrophobicContact CD1-CE1 3.78Å; L132-F177 HydrophobicContact CD1-CE2 4.06Å; L132-F177 HydrophobicContact CD1-CG 4.37Å; L132-F177 HydrophobicContact CD1-CZ 3.76Å; L132-F177 HydrophobicContact CD2-CB 3.79Å; L132-F177 HydrophobicContact CD2-CD1 3.88Å; L132-F177 HydrophobicContact CD2-CD2 3.68Å; L132-F177 HydrophobicContact CD2-CE1 4.37Å; L132-F177 HydrophobicContact CD2-CE2 4.21Å; L132-F177 HydrophobicContact CD2-CG 3.49Å; L132-F177 VanDerWaalsContact CD2-CG 3.49Å; L132-F177 HydrophobicContact CG-CD2 4.48Å; L132-A189 HydrophobicContact CD2-CB 3.64Å; L132-A189 HydrophobicContact CG-CB 4.25Å
133A87Confident92.5Very high37 Ų3744.2 Ų44.231%0.30622%0.217SC..Hα-helixtrans-66.4-21.6173.700000112.5L97 Y129L97-A133 HydrophobicContact CD2-CB 4.48Å; Y129-A133 HydrophobicContact CD1-CB 4.49Å; Y129-A133 HydrophobicContact CE1-CB 4.4Å; Y129-A133 VanDerWaalsContact O-CB 3.23Å; Y129-A133 WeakPolarHBondContact O-CB 3.24Å; Y129-A133 PolarHBondContact O-N 2.81Å
134Y86.6Confident92.4Very high111 Ų11141.3 Ų41.344%0.43520%0.204SC..SBendtrans-129.470.9176.4-54.2-85.1000111.4K130 L131 L132 N136 K137 F139K130-Y134 HydrophobicContact CD-CD2 4.17Å; K130-Y134 HydrophobicContact CD-CE2 3.93Å; K130-Y134 WeakPolarHBondContact O-CD2 3.33Å; L131-Y134 CarbonylContact O-C 3.59Å; L131-Y134 PolarHBondContact O-N 3.18Å; L132-Y134 PolarHBondContact O-N 2.96Å; Y134-N136 PolarHBondContact O-N 3.33Å; Y134-K137 HydrophobicContact CD1-CD 4.46Å; Y134-K137 HydrophobicContact CG-CD 4.29Å; Y134-K137 VanDerWaalsContact O-CB 3.29Å; Y134-K137 WeakPolarHBondContact O-CB 3.13Å; Y134-K137 PolarHBondContact O-N 3.34Å; Y134-K137 VanDerWaalsContact O-N 3.15Å; Y134-F139 HydrophobicContact CD2-CE2 4.36Å; Y134-F139 AromaticContact CD2-CZ 3.68Å; Y134-F139 HydrophobicContact CD2-CZ 3.68Å; Y134-F139 AromaticContact CG-CZ 3.96Å; Y134-F139 HydrophobicContact CG-CZ 3.96Å
135P89.2Confident92.2Very high52 Ų5241.3 Ų41.334%0.33820%0.204SC..THydrogen-bonded Turntrans-55142.7-178.4-23.534.7000111.8L132 K137 I191L132-P135 WeakPolarHBondContact O-CD 3.37Å; L132-P135 WeakPolarHBondContact O-CG 3.27Å; P135-K137 PolarHBondContact O-N 3Å; P135-I191 HydrophobicContact CB-CD1 3.91Å; P135-I191 HydrophobicContact CB-CG1 4.11Å; P135-I191 HydrophobicContact CG-CD1 3.39Å; P135-I191 HydrophobicContact CG-CG1 4.08Å
136N91.8Very high91.7Very high101 Ų10143.6 Ų43.654%0.5422%0.216SC..THydrogen-bonded Turntrans63.9-9.4-177.7-55.7-61.5000116.2Y134 A189Y134-N136 PolarHBondContact O-N 3.33Å; N136-A189 PolarHBondContact N-O 3.35Å
137K90.9Very high91.3Very high105 Ų10546.3 Ų46.346%0.45723%0.228SC..  trans-71.6130.2173.2-174.4172.6174.6179.10109.9Y134 P135 F139 K188Y134-K137 HydrophobicContact CD1-CD 4.46Å; Y134-K137 HydrophobicContact CG-CD 4.29Å; Y134-K137 VanDerWaalsContact O-CB 3.29Å; Y134-K137 WeakPolarHBondContact O-CB 3.13Å; Y134-K137 PolarHBondContact O-N 3.34Å; Y134-K137 VanDerWaalsContact O-N 3.15Å; P135-K137 PolarHBondContact O-N 3Å; K137-F139 HydrophobicContact CB-CE2 4.04Å; K137-F139 HydrophobicContact CB-CZ 4.46Å; K137-F139 HydrophobicContact CD-CE1 4.19Å; K137-F139 HydrophobicContact CD-CE2 4.1Å; K137-F139 HydrophobicContact CD-CZ 3.67Å; K137-F139 HydrophobicContact CG-CD2 4.49Å; K137-F139 HydrophobicContact CG-CE2 3.99Å; K137-F139 HydrophobicContact CG-CZ 4.07Å; K137-K188 WeakPolarHBondContact O-CB 3.38Å
138I94.9Very high90.9Very high74 Ų7447 Ų4738%0.37923%0.231SC..  trans-85.4124.2175.9-55.5172.7000108.1I182 L185 K188I138-I182 HydrophobicContact CD1-CG1 4.13Å; I138-I182 HydrophobicContact CD1-CG2 4.25Å; I138-I182 HydrophobicContact CG1-CG1 4.08Å; I138-I182 HydrophobicContact CG2-CB 4.32Å; I138-I182 HydrophobicContact CG2-CG1 4.13Å; I138-L185 HydrophobicContact CG2-CB 4.25Å; I138-K188 HydrophobicContact CG1-CB 4.48Å; I138-K188 HydrophobicContact CG1-CD 4.39Å
139F93Very high90.5Very high2 Ų249.1 Ų49.11%0.00924%0.239CC..EExtended strand (participates in β ladder)trans-105.6130.7167.8-64.4-90.6000109.4K130 L131 Y134 K137 L144 G186 Y187K130-F139 HydrophobicContact CD-CE1 4.41Å; K130-F139 HydrophobicContact CD-CZ 4.37Å; K130-F139 VanDerWaalsContact CE-CZ 3.41Å; K130-F139 HydrophobicContact CG-CE1 4.39Å; K130-F139 HydrophobicContact CG-CZ 4.3Å; L131-F139 HydrophobicContact CD2-CD2 3.75Å; L131-F139 HydrophobicContact CD2-CE2 4.44Å; L131-F139 HydrophobicContact CD2-CG 4.46Å; Y134-F139 HydrophobicContact CD2-CE2 4.36Å; Y134-F139 AromaticContact CD2-CZ 3.68Å; Y134-F139 HydrophobicContact CD2-CZ 3.68Å; Y134-F139 AromaticContact CG-CZ 3.96Å; Y134-F139 HydrophobicContact CG-CZ 3.96Å; K137-F139 HydrophobicContact CB-CE2 4.04Å; K137-F139 HydrophobicContact CB-CZ 4.46Å; K137-F139 HydrophobicContact CD-CE1 4.19Å; K137-F139 HydrophobicContact CD-CE2 4.1Å; K137-F139 HydrophobicContact CD-CZ 3.67Å; K137-F139 HydrophobicContact CG-CD2 4.49Å; K137-F139 HydrophobicContact CG-CE2 3.99Å; K137-F139 HydrophobicContact CG-CZ 4.07Å; F139-L144 HydrophobicContact CB-CD1 4Å; F139-L144 HydrophobicContact CB-CD2 3.63Å; F139-L144 HydrophobicContact CB-CG 3.65Å; F139-L144 HydrophobicContact CD1-CD2 4.31Å; F139-L144 HydrophobicContact CG-CD2 3.94Å; F139-L144 HydrophobicContact CG-CG 4.48Å; F139-G186 CarbonylContact O-C 3.51Å; F139-G186 WeakPolarHBondContact O-CA 3.31Å; F139-Y187 PolarHBondContact N-O 3.48Å; F139-Y187 PolarHBondContact O-N 2.83Å
140T95.8Very high89.9Confident46 Ų4649.3 Ų49.328%0.28225%0.249SC..EExtended strand (participates in β ladder)trans-70.2160169.463.30000110.5Q143 L144 L185T140-Q143 PolarHBondContact O-N 2.94Å; T140-Q143 WeakPolarHBondContact OG1-CB 3.44Å; T140-Q143 VanDerWaalsContact OG1-CD 3.27Å; T140-Q143 WeakPolarHBondContact OG1-CG 3.38Å; T140-Q143 PolarHBondContact OG1-N 3.45Å; T140-Q143 PolarHBondContact OG1-OE1 3.23Å; T140-L144 WeakPolarHBondContact O-CG 3.44Å; T140-L144 PolarHBondContact O-N 2.85Å; T140-L144 VanDerWaalsContact O-N 3.09Å; T140-L185 WeakPolarHBondContact CA-O 3.36Å
141R94.7Very high89.3Confident48 Ų4854 Ų5418%0.18128%0.275CS..Hα-helixtrans-59.8-45.7176-73.3177.9177.168.911112.4Q143 L144 M145 E157 D161 L185 Y187R141-Q143 PolarHBondContact O-N 2.88Å; R141-L144 PolarHBondContact O-N 2.94Å; R141-M145 WeakPolarHBondContact O-CB 3.25Å; R141-M145 PolarHBondContact O-N 3.04Å; R141-E157 HydrophobicContact CB-CB 4.08Å; R141-E157 HydrophobicContact CB-CG 4.16Å; R141-E157 WeakPolarHBondContact CB-OE2 3.27Å; R141-D161 IonicContact CZ-OD1 2.88Å; R141-D161 VanDerWaalsContact CZ-OD1 3.28Å; R141-D161 IonicContact NE-OD1 2.75Å; R141-D161 PolarHBondContact NE-OD1 2.91Å; R141-D161 IonicContact NE-OD2 3.95Å; R141-D161 IonicContact NH2-OD1 2.65Å; R141-D161 PolarHBondContact NH2-OD1 3.03Å; R141-D161 IonicContact NH2-OD2 2.62Å; R141-L185 PolarHBondContact N-O 3.28Å; R141-Y187 HydrophobicContact CG-CE2 4.37Å; R141-Y187 PolarHBondContact NH2-OH 2.77Å
142Q92.1Very high88.5Confident91 Ų9161.6 Ų61.643%0.42532%0.316SS..Hα-helixtrans-57.1-48175.7-167.962.372.900111.5L144 M145 D146 E157Q142-L144 VanDerWaalsContact C-N 3.32Å; Q142-L144 PolarHBondContact O-N 2.81Å; Q142-M145 WeakPolarHBondContact O-CB 3.14Å; Q142-M145 PolarHBondContact O-N 3.44Å; Q142-M145 VanDerWaalsContact O-N 3.07Å; Q142-D146 PolarHBondContact NE2-OD1 3.28Å; Q142-D146 WeakPolarHBondContact O-CB 3.27Å; Q142-D146 PolarHBondContact O-N 3.44Å; Q142-E157 WeakPolarHBondContact CA-OE1 3.34Å; Q142-E157 VanDerWaalsContact CB-OE1 3.29Å; Q142-E157 WeakPolarHBondContact CB-OE1 3.42Å; Q142-E157 PolarHBondContact N-OE1 3.49Å; Q142-E157 PolarHBondContact OE1-OE1 3.33Å
143Q88.9Confident87.9Confident85 Ų8563.3 Ų63.340%0.39733%0.328SS..Hα-helixtrans-57.6-44.1177.3-77.3167.7-36.300112.5T140 R141 M145 E147T140-Q143 PolarHBondContact O-N 2.94Å; T140-Q143 WeakPolarHBondContact OG1-CB 3.44Å; T140-Q143 VanDerWaalsContact OG1-CD 3.27Å; T140-Q143 WeakPolarHBondContact OG1-CG 3.38Å; T140-Q143 PolarHBondContact OG1-N 3.45Å; T140-Q143 PolarHBondContact OG1-OE1 3.23Å; R141-Q143 PolarHBondContact O-N 2.88Å; Q143-M145 VanDerWaalsContact C-N 3.32Å; Q143-E147 WeakPolarHBondContact O-CB 3.32Å; Q143-E147 VanDerWaalsContact O-CG 3.24Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 2.87Å
144L91.3Very high87.7Confident0 Ų069.7 Ų69.70%036%0.357CS..Hα-helixtrans-66.9-36.2177.4-66.4169.9000111.8L127 K130 L131 F139 T140 R141 Q142 I148 I160 Y187L127-L144 HydrophobicContact CD1-CB 4.34Å; L127-L144 HydrophobicContact CD1-CD1 3.94Å; L127-L144 HydrophobicContact CD1-CD2 3.88Å; L127-L144 HydrophobicContact CD1-CG 4.26Å; K130-L144 HydrophobicContact CG-CD2 4.31Å; L131-L144 HydrophobicContact CD2-CD2 4.29Å; F139-L144 HydrophobicContact CB-CD1 4Å; F139-L144 HydrophobicContact CB-CD2 3.63Å; F139-L144 HydrophobicContact CB-CG 3.65Å; F139-L144 HydrophobicContact CD1-CD2 4.31Å; F139-L144 HydrophobicContact CG-CD2 3.94Å; F139-L144 HydrophobicContact CG-CG 4.48Å; T140-L144 WeakPolarHBondContact O-CG 3.44Å; T140-L144 PolarHBondContact O-N 2.85Å; T140-L144 VanDerWaalsContact O-N 3.09Å; R141-L144 PolarHBondContact O-N 2.94Å; Q142-L144 VanDerWaalsContact C-N 3.32Å; Q142-L144 PolarHBondContact O-N 2.81Å; L144-I148 HydrophobicContact CB-CD1 4.37Å; L144-I148 HydrophobicContact CD2-CD1 4.28Å; L144-I148 VanDerWaalsContact O-CB 3.26Å; L144-I148 WeakPolarHBondContact O-CB 3.45Å; L144-I148 WeakPolarHBondContact O-CD1 3.07Å; L144-I148 WeakPolarHBondContact O-CG1 3.3Å; L144-I148 PolarHBondContact O-N 2.97Å; L144-I148 VanDerWaalsContact O-N 3.09Å; L144-I160 HydrophobicContact CB-CD1 3.95Å; L144-I160 HydrophobicContact CB-CG1 4.35Å; L144-I160 HydrophobicContact CD1-CG2 3.99Å; L144-Y187 HydrophobicContact CD1-CD2 4.15Å
145M90.7Very high87.6Confident5 Ų566.8 Ų66.83%0.02535%0.351CS..Hα-helixtrans-64.2-52.9175.6-171.358.571.300110.7R141 Q142 Q143 E147 I148 W149 G150 T155 D156 E157 I160R141-M145 WeakPolarHBondContact O-CB 3.25Å; R141-M145 PolarHBondContact O-N 3.04Å; Q142-M145 WeakPolarHBondContact O-CB 3.14Å; Q142-M145 PolarHBondContact O-N 3.44Å; Q142-M145 VanDerWaalsContact O-N 3.07Å; Q143-M145 VanDerWaalsContact C-N 3.32Å; M145-E147 VanDerWaalsContact C-N 3.32Å; M145-E147 PolarHBondContact O-N 3.34Å; M145-I148 PolarHBondContact O-N 3.06Å; M145-W149 HydrophobicContact CG-CB 4.44Å; M145-W149 WeakPolarHBondContact O-CA 3.46Å; M145-W149 WeakPolarHBondContact O-CB 3.46Å; M145-W149 PolarHBondContact O-N 3.16Å; M145-W149 HydrophobicContact SD-CB 3.5Å; M145-W149 VanDerWaalsContact SD-CB 3.5Å; M145-W149 HydrophobicContact SD-CD2 3.7Å; M145-W149 HydrophobicContact SD-CE3 3.87Å; M145-W149 HydrophobicContact SD-CG 3.54Å; M145-W149 VanDerWaalsContact SD-CG 3.54Å; M145-G150 PolarHBondContact O-N 3.34Å; M145-T155 HydrophobicContact CE-CG2 3.93Å; M145-T155 HydrophobicContact SD-CG2 4.12Å; M145-D156 WeakPolarHBondContact CE-O 3.41Å; M145-E157 VanDerWaalsContact CE-CA 3.48Å; M145-I160 HydrophobicContact CE-CD1 4.16Å; M145-I160 HydrophobicContact CE-CG1 4.01Å
146D86.8Confident87.5Confident48 Ų4868.7 Ų68.726%0.25736%0.358SS..Hα-helixtrans-57.5-45.7-179-64.7-15.5000111.5Q142 G150 L151Q142-D146 PolarHBondContact NE2-OD1 3.28Å; Q142-D146 WeakPolarHBondContact O-CB 3.27Å; Q142-D146 PolarHBondContact O-N 3.44Å; D146-G150 CarbonylContact O-C 3.51Å; D146-G150 WeakPolarHBondContact O-CA 3.5Å; D146-G150 PolarHBondContact O-N 3.25Å; D146-G150 VanDerWaalsContact O-N 3.1Å; D146-L151 HydrophobicContact CB-CD2 3.8Å
147E82.1Confident87.3Confident98 Ų9866.8 Ų66.846%0.45835%0.346SS..Hα-helixtrans-74.2-34.7-176.2-71.4-178.5171.700113.4K130 Q143 M145K130-E147 VanDerWaalsContact CD-OE2 3.28Å; K130-E147 WeakPolarHBondContact CD-OE2 3.5Å; K130-E147 WeakPolarHBondContact CE-OE2 3.37Å; K130-E147 IonicContact NZ-OE1 2.61Å; K130-E147 PolarHBondContact NZ-OE1 3.01Å; K130-E147 IonicContact NZ-OE2 2.98Å; K130-E147 PolarHBondContact NZ-OE2 3.46Å; Q143-E147 WeakPolarHBondContact O-CB 3.32Å; Q143-E147 VanDerWaalsContact O-CG 3.24Å; Q143-E147 WeakPolarHBondContact O-CG 3.44Å; Q143-E147 PolarHBondContact O-N 2.87Å; M145-E147 VanDerWaalsContact C-N 3.32Å; M145-E147 PolarHBondContact O-N 3.34Å
148I86.1Confident87.2Confident15 Ų1570.3 Ų70.38%0.07736%0.357CS..Hα-helixtrans-102-35.1-170.7-59.2162.3000111.8K123 L126 L127 L144 M145K123-I148 HydrophobicContact CD-CG2 3.77Å; K123-I148 PolarHBondContact NZ-O 3.23Å; L126-I148 HydrophobicContact CB-CG2 3.99Å; L126-I148 HydrophobicContact CD1-CG2 4.41Å; L127-I148 HydrophobicContact CB-CD1 3.81Å; L127-I148 HydrophobicContact CD1-CD1 3.58Å; L127-I148 HydrophobicContact CG-CD1 4.3Å; L144-I148 HydrophobicContact CB-CD1 4.37Å; L144-I148 HydrophobicContact CD2-CD1 4.28Å; L144-I148 VanDerWaalsContact O-CB 3.26Å; L144-I148 WeakPolarHBondContact O-CB 3.45Å; L144-I148 WeakPolarHBondContact O-CD1 3.07Å; L144-I148 WeakPolarHBondContact O-CG1 3.3Å; L144-I148 PolarHBondContact O-N 2.97Å; L144-I148 VanDerWaalsContact O-N 3.09Å; M145-I148 PolarHBondContact O-N 3.06Å
149W88Confident87.2Confident45 Ų4568.5 Ų68.517%0.1735%0.349CS..Hα-helixtrans-100.7-20.6178-79-105.3000113.2K123 M145 T159 I160 H163K123-W149 HydrophobicContact CB-CH2 3.91Å; K123-W149 HydrophobicContact CB-CZ2 3.65Å; K123-W149 HydrophobicContact CD-CD2 4.25Å; K123-W149 HydrophobicContact CD-CZ2 4.17Å; K123-W149 HydrophobicContact CG-CZ2 3.92Å; M145-W149 HydrophobicContact CG-CB 4.44Å; M145-W149 WeakPolarHBondContact O-CA 3.46Å; M145-W149 WeakPolarHBondContact O-CB 3.46Å; M145-W149 PolarHBondContact O-N 3.16Å; M145-W149 HydrophobicContact SD-CB 3.5Å; M145-W149 VanDerWaalsContact SD-CB 3.5Å; M145-W149 HydrophobicContact SD-CD2 3.7Å; M145-W149 HydrophobicContact SD-CE3 3.87Å; M145-W149 HydrophobicContact SD-CG 3.54Å; M145-W149 VanDerWaalsContact SD-CG 3.54Å; W149-T159 HydrophobicContact CZ2-CG2 4.02Å; W149-I160 HydrophobicContact CE3-CD1 3.82Å; W149-I160 HydrophobicContact CH2-CD1 3.82Å; W149-I160 HydrophobicContact CZ3-CD1 3.24Å; W149-H163 AromaticContact CZ2-CE1 3.86Å; W149-H163 AromaticContact CZ2-NE2 3.74Å
150G81.3Confident87.4Confident30 Ų3068.4 Ų68.431%0.30935%0.349SS..  trans96.7154.6-177.800000112.3M145 D146 D152 S153M145-G150 PolarHBondContact O-N 3.34Å; D146-G150 CarbonylContact O-C 3.51Å; D146-G150 WeakPolarHBondContact O-CA 3.5Å; D146-G150 PolarHBondContact O-N 3.25Å; D146-G150 VanDerWaalsContact O-N 3.1Å; G150-D152 VanDerWaalsContact C-N 3.25Å; G150-D152 PolarHBondContact O-N 2.91Å; G150-S153 WeakPolarHBondContact O-CB 3.33Å; G150-S153 PolarHBondContact O-N 3.44Å
151L76.1Confident87.4Confident139 Ų13968.7 Ų68.773%0.72835%0.349SS*.THydrogen-bonded Turntrans-61-31.3-177.4-66.4169.6000113.5D146 S153D146-L151 HydrophobicContact CB-CD2 3.8Å; L151-S153 VanDerWaalsContact C-N 3.33Å
152D78Confident87.5Confident160 Ų16069.7 Ų69.786%0.85636%0.36SS*.THydrogen-bonded Turntrans-92.813.7-177.7-57.1-45.5000112.9G150 D154G150-D152 VanDerWaalsContact C-N 3.25Å; G150-D152 PolarHBondContact O-N 2.91Å; D152-D154 PolarHBondContact O-N 3.24Å
153S80.5Confident87.8Confident38 Ų3866.6 Ų66.627%0.26635%0.345SS..  trans-75.3122.7-179.2-160.50000111.5G150 L151 T155G150-S153 WeakPolarHBondContact O-CB 3.33Å; G150-S153 PolarHBondContact O-N 3.44Å; L151-S153 VanDerWaalsContact C-N 3.33Å; S153-T155 PolarHBondContact O-N 2.9Å; S153-T155 WeakPolarHBondContact OG-CB 3.47Å; S153-T155 PolarHBondContact OG-N 2.61Å; S153-T155 PolarHBondContact OG-OG1 2.89Å
154D83.1Confident88.2Confident171 Ų17162.6 Ų62.691%0.91433%0.327SS*.  trans-707.8167.9-66.2-40.1000113.1D152D152-D154 PolarHBondContact O-N 3.24Å
155T84.3Confident88.6Confident49 Ų4969.8 Ų69.830%0.30136%0.358SS..  trans-78.4125.2-176.6-550000110.6M145 S153 T159M145-T155 HydrophobicContact CE-CG2 3.93Å; M145-T155 HydrophobicContact SD-CG2 4.12Å; S153-T155 PolarHBondContact O-N 2.9Å; S153-T155 WeakPolarHBondContact OG-CB 3.47Å; S153-T155 PolarHBondContact OG-N 2.61Å; S153-T155 PolarHBondContact OG-OG1 2.89Å; T155-T159 HydrophobicContact CG2-CG2 3.81Å; T155-T159 WeakPolarHBondContact CG2-OG1 3.34Å
156D87.1Confident88.9Confident92 Ų9275.7 Ų75.749%0.49238%0.38SS..  trans-62.3135.3175.5-175.4-24.9000111.4M145 R158 T159M145-D156 WeakPolarHBondContact CE-O 3.41Å; D156-R158 PolarHBondContact O-N 3.14Å; D156-R158 WeakPolarHBondContact OD1-CB 3.38Å; D156-R158 WeakPolarHBondContact OD1-CG 3.34Å; D156-R158 PolarHBondContact OD1-N 3.17Å; D156-T159 WeakPolarHBondContact O-CB 3.31Å; D156-T159 PolarHBondContact O-N 3.2Å; D156-T159 PolarHBondContact O-OG1 3.32Å
157E86.8Confident89.4Confident62 Ų6273.4 Ų73.429%0.2937%0.368SS..THydrogen-bonded Turntrans-46.4-30.7171.9-74.6-170.4-172.100114R141 Q142 M145 T159 I160R141-E157 HydrophobicContact CB-CB 4.08Å; R141-E157 HydrophobicContact CB-CG 4.16Å; R141-E157 WeakPolarHBondContact CB-OE2 3.27Å; Q142-E157 WeakPolarHBondContact CA-OE1 3.34Å; Q142-E157 VanDerWaalsContact CB-OE1 3.29Å; Q142-E157 WeakPolarHBondContact CB-OE1 3.42Å; Q142-E157 PolarHBondContact N-OE1 3.49Å; Q142-E157 PolarHBondContact OE1-OE1 3.33Å; M145-E157 VanDerWaalsContact CE-CA 3.48Å; E157-T159 PolarHBondContact O-N 3Å; E157-T159 VanDerWaalsContact O-N 3.09Å; E157-I160 VanDerWaalsContact O-CB 3.25Å; E157-I160 WeakPolarHBondContact O-CB 3.47Å; E157-I160 WeakPolarHBondContact O-CG1 3.36Å; E157-I160 PolarHBondContact O-N 2.94Å
158R90.7Very high90.2Very high178 Ų17873.1 Ų73.167%0.67236%0.362SS*.Hα-helixtrans-57.6-21.7174.1-69.5179.2179.7-165.31.8113.2D156 I160 D161 V162D156-R158 PolarHBondContact O-N 3.14Å; D156-R158 WeakPolarHBondContact OD1-CB 3.38Å; D156-R158 WeakPolarHBondContact OD1-CG 3.34Å; D156-R158 PolarHBondContact OD1-N 3.17Å; R158-I160 PolarHBondContact O-N 2.89Å; R158-D161 WeakPolarHBondContact O-CB 3.32Å; R158-D161 PolarHBondContact O-N 3.41Å; R158-D161 VanDerWaalsContact O-N 3.11Å; R158-V162 PolarHBondContact O-N 2.98Å
159T94.3Very high90.7Very high36 Ų3677 Ų7722%0.22139%0.387CS..Hα-helixtrans-60.4-34.4172.6-57.30000111.4W149 T155 D156 E157 D161 V162 H163W149-T159 HydrophobicContact CZ2-CG2 4.02Å; T155-T159 HydrophobicContact CG2-CG2 3.81Å; T155-T159 WeakPolarHBondContact CG2-OG1 3.34Å; D156-T159 WeakPolarHBondContact O-CB 3.31Å; D156-T159 PolarHBondContact O-N 3.2Å; D156-T159 PolarHBondContact O-OG1 3.32Å; E157-T159 PolarHBondContact O-N 3Å; E157-T159 VanDerWaalsContact O-N 3.09Å; T159-D161 VanDerWaalsContact C-N 3.32Å; T159-D161 PolarHBondContact O-N 2.99Å; T159-V162 PolarHBondContact O-N 2.79Å; T159-H163 WeakPolarHBondContact CG2-CE1 3.4Å; T159-H163 PolarHBondContact O-N 2.83Å; T159-H163 VanDerWaalsContact O-N 3.12Å; T159-H163 PolarHBondContact O-ND1 3.32Å
160I96.2Very high91Very high0 Ų078.9 Ų78.90%039%0.394CS..Hα-helixtrans-58.1-46.9172.9-58.3-58.5000110L144 M145 W149 E157 R158 V162 H163 I164 Y187L144-I160 HydrophobicContact CB-CD1 3.95Å; L144-I160 HydrophobicContact CB-CG1 4.35Å; L144-I160 HydrophobicContact CD1-CG2 3.99Å; M145-I160 HydrophobicContact CE-CD1 4.16Å; M145-I160 HydrophobicContact CE-CG1 4.01Å; W149-I160 HydrophobicContact CE3-CD1 3.82Å; W149-I160 HydrophobicContact CH2-CD1 3.82Å; W149-I160 HydrophobicContact CZ3-CD1 3.24Å; E157-I160 VanDerWaalsContact O-CB 3.25Å; E157-I160 WeakPolarHBondContact O-CB 3.47Å; E157-I160 WeakPolarHBondContact O-CG1 3.36Å; E157-I160 PolarHBondContact O-N 2.94Å; R158-I160 PolarHBondContact O-N 2.89Å; I160-V162 VanDerWaalsContact C-N 3.27Å; I160-V162 PolarHBondContact O-N 3.02Å; I160-H163 PolarHBondContact O-N 2.98Å; I160-H163 VanDerWaalsContact O-N 3.08Å; I160-I164 HydrophobicContact CG2-CG1 4.01Å; I160-I164 VanDerWaalsContact O-CG1 3.3Å; I160-I164 WeakPolarHBondContact O-CG1 3.3Å; I160-I164 PolarHBondContact O-N 2.85Å; I160-Y187 HydrophobicContact CG2-CD2 3.96Å; I160-Y187 HydrophobicContact CG2-CE2 3.78Å
161D96.8Very high91.6Very high53 Ų5378.2 Ų78.228%0.28338%0.383SS..Hα-helixtrans-59.6-39.5-178.3-59.4-19.3000111.7R141 R158 T159 K165 Y187R141-D161 IonicContact CZ-OD1 2.88Å; R141-D161 VanDerWaalsContact CZ-OD1 3.28Å; R141-D161 IonicContact NE-OD1 2.75Å; R141-D161 PolarHBondContact NE-OD1 2.91Å; R141-D161 IonicContact NE-OD2 3.95Å; R141-D161 IonicContact NH2-OD1 2.65Å; R141-D161 PolarHBondContact NH2-OD1 3.03Å; R141-D161 IonicContact NH2-OD2 2.62Å; R158-D161 WeakPolarHBondContact O-CB 3.32Å; R158-D161 PolarHBondContact O-N 3.41Å; R158-D161 VanDerWaalsContact O-N 3.11Å; T159-D161 VanDerWaalsContact C-N 3.32Å; T159-D161 PolarHBondContact O-N 2.99Å; D161-K165 WeakPolarHBondContact O-CB 3.35Å; D161-K165 PolarHBondContact O-N 3.31Å; D161-Y187 PolarHBondContact OD1-OH 3.08Å
162V97Very high92.4Very high69 Ų6979.2 Ų79.242%0.41838%0.384SS..Hα-helixtrans-62.7-45.2176176.30000111R158 T159 I160 K165 R166R158-V162 PolarHBondContact O-N 2.98Å; T159-V162 PolarHBondContact O-N 2.79Å; I160-V162 VanDerWaalsContact C-N 3.27Å; I160-V162 PolarHBondContact O-N 3.02Å; V162-K165 PolarHBondContact O-N 3.18Å; V162-R166 WeakPolarHBondContact O-CG 3.32Å; V162-R166 PolarHBondContact O-N 3.43Å; V162-R166 VanDerWaalsContact O-N 3.1Å
163H98Very high93Very high26 Ų2681.1 Ų81.112%0.1239%0.385CS..Hα-helixtrans-69-41-179.6-70.963.7000111.4E124 L127 W149 T159 I160 K165 R166 L167E124-H163 HydrophobicContact CG-CB 4.39Å; E124-H163 VanDerWaalsContact CG-CD2 3.43Å; E124-H163 WeakPolarHBondContact CG-CD2 3.14Å; L127-H163 HydrophobicContact CD2-CB 3.7Å; W149-H163 AromaticContact CZ2-CE1 3.86Å; W149-H163 AromaticContact CZ2-NE2 3.74Å; T159-H163 WeakPolarHBondContact CG2-CE1 3.4Å; T159-H163 PolarHBondContact O-N 2.83Å; T159-H163 VanDerWaalsContact O-N 3.12Å; T159-H163 PolarHBondContact O-ND1 3.32Å; I160-H163 PolarHBondContact O-N 2.98Å; I160-H163 VanDerWaalsContact O-N 3.08Å; H163-K165 VanDerWaalsContact C-N 3.32Å; H163-K165 PolarHBondContact O-N 2.98Å; H163-R166 PolarHBondContact O-N 3.39Å; H163-L167 WeakPolarHBondContact O-CB 3.29Å; H163-L167 WeakPolarHBondContact O-CG 3.3Å; H163-L167 PolarHBondContact O-N 2.78Å
164I98.2Very high93.7Very high1 Ų180.4 Ų80.41%0.00538%0.378CS..Hα-helixtrans-61.4-42.1174.8-63.2-74000111L127 L131 I160 R166 L167 R168 I179 Y187L127-I164 HydrophobicContact CD1-CD1 4.36Å; L127-I164 HydrophobicContact CD2-CD1 3.76Å; L127-I164 HydrophobicContact CD2-CG1 4.05Å; L127-I164 HydrophobicContact CG-CD1 4.13Å; L131-I164 HydrophobicContact CD1-CD1 3.83Å; I160-I164 HydrophobicContact CG2-CG1 4.01Å; I160-I164 VanDerWaalsContact O-CG1 3.3Å; I160-I164 WeakPolarHBondContact O-CG1 3.3Å; I160-I164 PolarHBondContact O-N 2.85Å; I164-R166 VanDerWaalsContact C-N 3.35Å; I164-R166 PolarHBondContact O-N 3.39Å; I164-L167 PolarHBondContact O-N 3.44Å; I164-R168 HydrophobicContact CG2-CG 4.38Å; I164-R168 WeakPolarHBondContact O-CB 3.45Å; I164-R168 WeakPolarHBondContact O-CG 3.42Å; I164-R168 PolarHBondContact O-N 3.38Å; I164-I179 HydrophobicContact CD1-CD1 4.49Å; I164-I179 HydrophobicContact CD1-CG2 3.9Å; I164-I179 HydrophobicContact CG2-CG2 4.06Å; I164-Y187 HydrophobicContact CB-CD1 4.41Å; I164-Y187 HydrophobicContact CB-CE1 3.96Å; I164-Y187 HydrophobicContact CD1-CD1 4.02Å; I164-Y187 HydrophobicContact CD1-CD2 4.22Å; I164-Y187 HydrophobicContact CD1-CE1 4.39Å; I164-Y187 HydrophobicContact CD1-CG 3.91Å; I164-Y187 HydrophobicContact CG1-CD1 3.96Å; I164-Y187 HydrophobicContact CG1-CD2 3.99Å; I164-Y187 HydrophobicContact CG1-CE1 3.83Å; I164-Y187 HydrophobicContact CG1-CE2 3.9Å; I164-Y187 HydrophobicContact CG1-CG 4.03Å; I164-Y187 HydrophobicContact CG2-CD1 3.83Å; I164-Y187 HydrophobicContact CG2-CE1 3.5Å; I164-Y187 VanDerWaalsContact CG2-CE1 3.5Å
165K98Very high94.2Very high150 Ų15076.3 Ų76.365%0.65236%0.363SS*.Hα-helixtrans-59.9-46.3176.4-176.2178.4178-179.30111.2D161 V162 H163 R168 T169D161-K165 WeakPolarHBondContact O-CB 3.35Å; D161-K165 PolarHBondContact O-N 3.31Å; V162-K165 PolarHBondContact O-N 3.18Å; H163-K165 VanDerWaalsContact C-N 3.32Å; H163-K165 PolarHBondContact O-N 2.98Å; K165-R168 PolarHBondContact O-N 3.23Å; K165-T169 PolarHBondContact O-N 3.35Å; K165-T169 PolarHBondContact O-OG1 3.06Å
166R98Very high94.8Very high129 Ų12974.9 Ų74.949%0.48735%0.353SS..Hα-helixtrans-63.1-44.2177.7-71.5176.8-178.6171.11.3112.3E124 V162 H163 I164 T169 R170E124-R166 WeakPolarHBondContact OE1-CD 3.25Å; E124-R166 IonicContact OE1-NH1 3.92Å; E124-R166 PolarHBondContact OE1-NH1 3.26Å; V162-R166 WeakPolarHBondContact O-CG 3.32Å; V162-R166 PolarHBondContact O-N 3.43Å; V162-R166 VanDerWaalsContact O-N 3.1Å; H163-R166 PolarHBondContact O-N 3.39Å; I164-R166 VanDerWaalsContact C-N 3.35Å; I164-R166 PolarHBondContact O-N 3.39Å; R166-T169 PolarHBondContact O-N 3.07Å; R166-R170 WeakPolarHBondContact O-CB 3.39Å; R166-R170 PolarHBondContact O-N 2.78Å
167L97.8Very high95.3Very high0 Ų071 Ų710%033%0.332CS..Hα-helixtrans-59-47.5175.9-76.1171.7000111.4L120 E124 L127 L128 H163 I164 T169 R170 L171 I179L120-L167 HydrophobicContact CD1-CD2 4.17Å; E124-L167 HydrophobicContact CB-CD2 4.07Å; E124-L167 HydrophobicContact CB-CG 4.38Å; L127-L167 HydrophobicContact CB-CD1 4.37Å; L127-L167 HydrophobicContact CD2-CD1 4.01Å; L127-L167 HydrophobicContact CG-CD1 4.14Å; L128-L167 HydrophobicContact CB-CD1 4.08Å; L128-L167 HydrophobicContact CB-CD2 4.09Å; L128-L167 HydrophobicContact CD2-CD2 4.28Å; H163-L167 WeakPolarHBondContact O-CB 3.29Å; H163-L167 WeakPolarHBondContact O-CG 3.3Å; H163-L167 PolarHBondContact O-N 2.78Å; I164-L167 PolarHBondContact O-N 3.44Å; L167-T169 PolarHBondContact O-N 2.82Å; L167-R170 PolarHBondContact O-N 2.81Å; L167-L171 HydrophobicContact CD2-CD1 4.3Å; L167-L171 VanDerWaalsContact O-CB 3.28Å; L167-L171 WeakPolarHBondContact O-CB 3.43Å; L167-L171 WeakPolarHBondContact O-CG 3.37Å; L167-L171 PolarHBondContact O-N 3.13Å; L167-I179 HydrophobicContact CB-CD1 4.01Å; L167-I179 HydrophobicContact CD1-CD1 4.14Å
168R97.5Very high95.8Very high93 Ų9369.7 Ų69.735%0.35133%0.33SS..Hα-helixtrans-60.3-43.2176.9-76.2175.4173.1157.4-0.1112.6I164 K165 E172 I179 E180 T181I164-R168 HydrophobicContact CG2-CG 4.38Å; I164-R168 WeakPolarHBondContact O-CB 3.45Å; I164-R168 WeakPolarHBondContact O-CG 3.42Å; I164-R168 PolarHBondContact O-N 3.38Å; K165-R168 PolarHBondContact O-N 3.23Å; R168-E172 WeakPolarHBondContact O-CA 3.38Å; R168-E172 PolarHBondContact O-N 2.99Å; R168-I179 VanDerWaalsContact CZ-O 3.26Å; R168-I179 PolarHBondContact NE-O 3.2Å; R168-I179 PolarHBondContact NH2-O 3Å; R168-E180 VanDerWaalsContact NH2-C 3.32Å; R168-T181 PolarHBondContact NH1-OG1 3.33Å; R168-T181 VanDerWaalsContact NH1-OG1 3.14Å; R168-T181 VanDerWaalsContact NH2-N 3.12Å; R168-T181 PolarHBondContact NH2-OG1 2.95Å
169T96.7Very high96.1Very high95 Ų9561.9 Ų61.958%0.58330%0.301SS*.Hα-helixtrans-65.4-43.1176.7-61.40000111.6K165 R166 L167K165-T169 PolarHBondContact O-N 3.35Å; K165-T169 PolarHBondContact O-OG1 3.06Å; R166-T169 PolarHBondContact O-N 3.07Å; L167-T169 PolarHBondContact O-N 2.82Å
170R94.8Very high96.3Very high85 Ų8563.8 Ų63.832%0.32131%0.308SS..Hα-helixtrans-66.9-38.2179.8-173.8178.9-70.2134.3-0.7112.2E118 L120 E124 R166 L167E118-R170 VanDerWaalsContact OE1-CD 3.3Å; E118-R170 WeakPolarHBondContact OE1-CD 3.38Å; E118-R170 WeakPolarHBondContact OE1-CG 3.28Å; E118-R170 WeakPolarHBondContact OE2-CD 3.45Å; E118-R170 IonicContact OE2-NE 3.64Å; L120-R170 VanDerWaalsContact CD2-CD 3.42Å; E124-R170 IonicContact OE2-CZ 3.92Å; E124-R170 VanDerWaalsContact OE2-CZ 3.28Å; E124-R170 IonicContact OE2-NH1 2.84Å; E124-R170 PolarHBondContact OE2-NH1 3.28Å; E124-R170 IonicContact OE2-NH2 3.85Å; E124-R170 PolarHBondContact OE2-NH2 3.25Å; R166-R170 WeakPolarHBondContact O-CB 3.39Å; R166-R170 PolarHBondContact O-N 2.78Å; L167-R170 PolarHBondContact O-N 2.81Å
171L93.6Very high96.4Very high17 Ų1766.8 Ų66.89%0.08933%0.326CS..THydrogen-bonded Turntrans-102.318.2-173.4-58.2168000113.1I111 L128 L167 K173 N174 F177I111-L171 HydrophobicContact CD1-CD1 4.44Å; I111-L171 HydrophobicContact CD1-CD2 3.64Å; L128-L171 HydrophobicContact CD1-CD1 3.86Å; L128-L171 HydrophobicContact CD2-CD1 3.67Å; L128-L171 HydrophobicContact CG-CD1 4.43Å; L167-L171 HydrophobicContact CD2-CD1 4.3Å; L167-L171 VanDerWaalsContact O-CB 3.28Å; L167-L171 WeakPolarHBondContact O-CB 3.43Å; L167-L171 WeakPolarHBondContact O-CG 3.37Å; L167-L171 PolarHBondContact O-N 3.13Å; L171-K173 PolarHBondContact O-N 3.04Å; L171-K173 VanDerWaalsContact O-N 3.13Å; L171-N174 HydrophobicContact CB-CB 4.24Å; L171-N174 VanDerWaalsContact O-CB 3.23Å; L171-N174 WeakPolarHBondContact O-CB 3.35Å; L171-N174 PolarHBondContact O-N 3.16Å; L171-F177 HydrophobicContact CD1-CE2 4.05Å; L171-F177 HydrophobicContact CD1-CZ 3.94Å
172E92.9Very high96.5Very high159 Ų15966.1 Ų66.174%0.74332%0.322SS*.THydrogen-bonded Turntrans-56.9-32.5-175.7-175.8176.5-166.600113.1R168R168-E172 WeakPolarHBondContact O-CA 3.38Å; R168-E172 PolarHBondContact O-N 2.99Å
173K91.9Very high96.4Very high200 Ų20074 Ų7487%0.8734%0.344SS*.THydrogen-bonded Turntrans-87.3-5.1179.1-62.7-177.3-179.8178.60113.9L171 S175L171-K173 PolarHBondContact O-N 3.04Å; L171-K173 VanDerWaalsContact O-N 3.13Å; K173-S175 PolarHBondContact O-N 2.79Å
174N93.5Very high96.2Very high23 Ų2376.5 Ų76.512%0.12338%0.377CS..  trans-74.5121.2179.9-167-57.8000109.7T102 L171 D176T102-N174 PolarHBondContact OG1-ND2 2.9Å; L171-N174 HydrophobicContact CB-CB 4.24Å; L171-N174 VanDerWaalsContact O-CB 3.23Å; L171-N174 WeakPolarHBondContact O-CB 3.35Å; L171-N174 PolarHBondContact O-N 3.16Å; N174-D176 WeakPolarHBondContact OD1-CB 3.14Å; N174-D176 PolarHBondContact OD1-N 3.38Å
175S94.7Very high96Very high85 Ų8580.7 Ų80.759%0.59440%0.399SS*.  trans-91.9-16.1179.159.70000113.7K173 F177 H192K173-S175 PolarHBondContact O-N 2.79Å; S175-F177 VanDerWaalsContact C-N 3.31Å; S175-F177 PolarHBondContact O-N 3.05Å; S175-H192 WeakPolarHBondContact O-CB 3.21Å; S175-H192 PolarHBondContact O-ND1 2.89Å
176D96.7Very high96Very high20 Ų2073.6 Ų73.611%0.10737%0.368CS..SBendtrans-72.4-25.7-172-60.7-44.1000112.2V99 K101 T102 N174 H192V99-D176 HydrophobicContact CG1-CB 4.19Å; V99-D176 WeakPolarHBondContact O-CB 3.33Å; K101-D176 WeakPolarHBondContact CA-OD2 3.24Å; K101-D176 VanDerWaalsContact N-CG 3.27Å; K101-D176 PolarHBondContact N-OD1 3.21Å; K101-D176 VanDerWaalsContact N-OD1 3.14Å; K101-D176 PolarHBondContact N-OD2 3.02Å; T102-D176 WeakPolarHBondContact CB-OD2 3.36Å; T102-D176 PolarHBondContact N-OD2 3.33Å; T102-D176 PolarHBondContact OG1-OD2 3.4Å; N174-D176 WeakPolarHBondContact OD1-CB 3.14Å; N174-D176 PolarHBondContact OD1-N 3.38Å; D176-H192 PolarHBondContact O-N 3.37Å
177F96.8Very high96Very high9 Ų967.9 Ų67.94%0.03935%0.347CS..EExtended strand (participates in β ladder)trans-157.7168.1179.263.4-94000113.2V99 T102 L128 L132 L171 S175 V190V99-F177 HydrophobicContact CB-CD1 4.35Å; V99-F177 HydrophobicContact CG1-CB 4.16Å; V99-F177 HydrophobicContact CG1-CD1 3.88Å; V99-F177 HydrophobicContact CG1-CG 4.45Å; T102-F177 HydrophobicContact CG2-CE1 3.94Å; L128-F177 HydrophobicContact CD1-CE2 3.72Å; L128-F177 HydrophobicContact CD1-CZ 4Å; L128-F177 HydrophobicContact CD2-CZ 4.49Å; L132-F177 HydrophobicContact CD1-CD1 4.1Å; L132-F177 HydrophobicContact CD1-CD2 4.34Å; L132-F177 HydrophobicContact CD1-CE1 3.78Å; L132-F177 HydrophobicContact CD1-CE2 4.06Å; L132-F177 HydrophobicContact CD1-CG 4.37Å; L132-F177 HydrophobicContact CD1-CZ 3.76Å; L132-F177 HydrophobicContact CD2-CB 3.79Å; L132-F177 HydrophobicContact CD2-CD1 3.88Å; L132-F177 HydrophobicContact CD2-CD2 3.68Å; L132-F177 HydrophobicContact CD2-CE1 4.37Å; L132-F177 HydrophobicContact CD2-CE2 4.21Å; L132-F177 HydrophobicContact CD2-CG 3.49Å; L132-F177 VanDerWaalsContact CD2-CG 3.49Å; L132-F177 HydrophobicContact CG-CD2 4.48Å; L171-F177 HydrophobicContact CD1-CE2 4.05Å; L171-F177 HydrophobicContact CD1-CZ 3.94Å; S175-F177 VanDerWaalsContact C-N 3.31Å; S175-F177 PolarHBondContact O-N 3.05Å; F177-V190 CarbonylContact C-O 3.51Å; F177-V190 WeakPolarHBondContact CA-O 3.5Å; F177-V190 VanDerWaalsContact CB-O 3.26Å; F177-V190 WeakPolarHBondContact CB-O 3.27Å
178S97.5Very high95.9Very high36 Ų3669.9 Ų69.925%0.25236%0.356SS..EExtended strand (participates in β ladder)trans-133.6154.7167.159.10000111.4A189 V190 H192S178-A189 CarbonylContact O-C 3.53Å; S178-A189 WeakPolarHBondContact O-CA 3.4Å; S178-V190 PolarHBondContact N-O 2.96Å; S178-V190 PolarHBondContact O-N 3.12Å; S178-H192 PolarHBondContact N-CE1 3.49Å; S178-H192 VanDerWaalsContact N-CE1 3.34Å; S178-H192 PolarHBondContact OG-CE1 3.11Å; S178-H192 PolarHBondContact OG-NE2 2.66Å
179I98.3Very high95.9Very high14 Ų1465.5 Ų65.57%0.07234%0.339CS..EExtended strand (participates in β ladder)trans-100.1117.6168.5-56.3173.8000107.7L128 L131 I164 L167 R168 Y187L128-I179 HydrophobicContact CD1-CD1 3.85Å; L128-I179 HydrophobicContact CD1-CG1 4.44Å; L131-I179 HydrophobicContact CD1-CD1 4.33Å; L131-I179 HydrophobicContact CD1-CG1 4.46Å; L131-I179 HydrophobicContact CD1-CG2 3.91Å; I164-I179 HydrophobicContact CD1-CD1 4.49Å; I164-I179 HydrophobicContact CD1-CG2 3.9Å; I164-I179 HydrophobicContact CG2-CG2 4.06Å; L167-I179 HydrophobicContact CB-CD1 4.01Å; L167-I179 HydrophobicContact CD1-CD1 4.14Å; R168-I179 VanDerWaalsContact CZ-O 3.26Å; R168-I179 PolarHBondContact NE-O 3.2Å; R168-I179 PolarHBondContact NH2-O 3Å; I179-Y187 HydrophobicContact CG2-CD1 4.24Å
180E98.1Very high96Very high76 Ų7662.1 Ų62.136%0.35532%0.318SS..EExtended strand (participates in β ladder)trans-99.9145.3-179.6-67.5-171174.800111.8R168 Y187 K188 V190R168-E180 VanDerWaalsContact NH2-C 3.32Å; E180-Y187 WeakPolarHBondContact O-CA 3.24Å; E180-K188 HydrophobicContact CB-CG 4.08Å; E180-K188 PolarHBondContact N-O 3.21Å; E180-K188 PolarHBondContact O-N 3.39Å; E180-K188 WeakPolarHBondContact OE2-CE 3.32Å; E180-K188 IonicContact OE2-NZ 3.11Å; E180-K188 PolarHBondContact OE2-NZ 3.16Å; E180-K188 VanDerWaalsContact OE2-NZ 3.11Å; E180-V190 VanDerWaalsContact CD-CG2 3.5Å; E180-V190 HydrophobicContact CG-CG2 3.94Å
181T98.2Very high96Very high62 Ų6261.2 Ų61.238%0.3832%0.319SS..EExtended strand (participates in β ladder)trans-95124.1172.9-65.50000109.5R168 Y187R168-T181 PolarHBondContact NH1-OG1 3.33Å; R168-T181 VanDerWaalsContact NH1-OG1 3.14Å; R168-T181 VanDerWaalsContact NH2-N 3.12Å; R168-T181 PolarHBondContact NH2-OG1 2.95Å; T181-Y187 HydrophobicContact CG2-CE1 4.27Å; T181-Y187 WeakPolarHBondContact OG1-CE1 3.45Å
182I98Very high96Very high39 Ų3964.1 Ų64.120%0.233%0.332CS..EExtended strand (participates in β ladder)trans-97.3108.8169.7-49.4-55.4000108I138 G184 L185 G186 K188I138-I182 HydrophobicContact CD1-CG1 4.13Å; I138-I182 HydrophobicContact CD1-CG2 4.25Å; I138-I182 HydrophobicContact CG1-CG1 4.08Å; I138-I182 HydrophobicContact CG2-CB 4.32Å; I138-I182 HydrophobicContact CG2-CG1 4.13Å; I182-G184 PolarHBondContact O-N 3.38Å; I182-L185 HydrophobicContact CB-CB 4.35Å; I182-L185 HydrophobicContact CG2-CB 4.14Å; I182-L185 HydrophobicContact CG2-CD1 3.85Å; I182-L185 HydrophobicContact CG2-CG 4.39Å; I182-L185 PolarHBondContact O-N 2.68Å; I182-L185 VanDerWaalsContact O-N 3.08Å; I182-G186 PolarHBondContact N-O 2.78Å; I182-G186 PolarHBondContact O-N 2.85Å; I182-K188 HydrophobicContact CD1-CD 4Å; I182-K188 HydrophobicContact CD1-CG 4.2Å; I182-K188 HydrophobicContact CG1-CD 4.42Å; I182-K188 HydrophobicContact CG1-CG 4.31Å
183R94.6Very high95.3Very high234 Ų23465.9 Ų65.988%0.88336%0.362SS*.THydrogen-bonded Turntrans-55.9132.7-175.1-67.4-175.7-179.9-177.50.7110.7L185R183-L185 PolarHBondContact O-N 3.08Å
184G93.5Very high95.4Very high79 Ų7959.2 Ų59.281%0.81434%0.336SS*.THydrogen-bonded Turntrans75.5-3.1-18000000115.6I182I182-G184 PolarHBondContact O-N 3.38Å
185L94.9Very high95.5Very high90 Ų9061.1 Ų61.147%0.47135%0.348SS..THydrogen-bonded Turntrans-122.7-66.2-178-65.4175.7000111.7I138 T140 R141 I182 R183I138-L185 HydrophobicContact CG2-CB 4.25Å; T140-L185 WeakPolarHBondContact CA-O 3.36Å; R141-L185 PolarHBondContact N-O 3.28Å; I182-L185 HydrophobicContact CB-CB 4.35Å; I182-L185 HydrophobicContact CG2-CB 4.14Å; I182-L185 HydrophobicContact CG2-CD1 3.85Å; I182-L185 HydrophobicContact CG2-CG 4.39Å; I182-L185 PolarHBondContact O-N 2.68Å; I182-L185 VanDerWaalsContact O-N 3.08Å; R183-L185 PolarHBondContact O-N 3.08Å
186G97.2Very high95.6Very high0 Ų059.7 Ų59.70%033%0.334CS..EExtended strand (participates in β ladder)trans164.2-126.2-172.900000112.3F139 I182F139-G186 CarbonylContact O-C 3.51Å; F139-G186 WeakPolarHBondContact O-CA 3.31Å; I182-G186 PolarHBondContact N-O 2.78Å; I182-G186 PolarHBondContact O-N 2.85Å
187Y98.4Very high95.5Very high10 Ų1062.1 Ų62.14%0.03935%0.347CS..EExtended strand (participates in β ladder)trans-138.3153.4-166.4-60.1-83.5000112.5F139 R141 L144 I160 D161 I164 I179 E180 T181F139-Y187 PolarHBondContact N-O 3.48Å; F139-Y187 PolarHBondContact O-N 2.83Å; R141-Y187 HydrophobicContact CG-CE2 4.37Å; R141-Y187 PolarHBondContact NH2-OH 2.77Å; L144-Y187 HydrophobicContact CD1-CD2 4.15Å; I160-Y187 HydrophobicContact CG2-CD2 3.96Å; I160-Y187 HydrophobicContact CG2-CE2 3.78Å; D161-Y187 PolarHBondContact OD1-OH 3.08Å; I164-Y187 HydrophobicContact CB-CD1 4.41Å; I164-Y187 HydrophobicContact CB-CE1 3.96Å; I164-Y187 HydrophobicContact CD1-CD1 4.02Å; I164-Y187 HydrophobicContact CD1-CD2 4.22Å; I164-Y187 HydrophobicContact CD1-CE1 4.39Å; I164-Y187 HydrophobicContact CD1-CG 3.91Å; I164-Y187 HydrophobicContact CG1-CD1 3.96Å; I164-Y187 HydrophobicContact CG1-CD2 3.99Å; I164-Y187 HydrophobicContact CG1-CE1 3.83Å; I164-Y187 HydrophobicContact CG1-CE2 3.9Å; I164-Y187 HydrophobicContact CG1-CG 4.03Å; I164-Y187 HydrophobicContact CG2-CD1 3.83Å; I164-Y187 HydrophobicContact CG2-CE1 3.5Å; I164-Y187 VanDerWaalsContact CG2-CE1 3.5Å; I179-Y187 HydrophobicContact CG2-CD1 4.24Å; E180-Y187 WeakPolarHBondContact O-CA 3.24Å; T181-Y187 HydrophobicContact CG2-CE1 4.27Å; T181-Y187 WeakPolarHBondContact OG1-CE1 3.45Å
188K97.1Very high95.4Very high42 Ų4265.4 Ų65.418%0.18337%0.367CS..EExtended strand (participates in β ladder)trans-140.5154.5167.566.5175.7-171171.40109.1K137 I138 E180 I182 V190K137-K188 WeakPolarHBondContact O-CB 3.38Å; I138-K188 HydrophobicContact CG1-CB 4.48Å; I138-K188 HydrophobicContact CG1-CD 4.39Å; E180-K188 HydrophobicContact CB-CG 4.08Å; E180-K188 PolarHBondContact N-O 3.21Å; E180-K188 PolarHBondContact O-N 3.39Å; E180-K188 WeakPolarHBondContact OE2-CE 3.32Å; E180-K188 IonicContact OE2-NZ 3.11Å; E180-K188 PolarHBondContact OE2-NZ 3.16Å; E180-K188 VanDerWaalsContact OE2-NZ 3.11Å; I182-K188 HydrophobicContact CD1-CD 4Å; I182-K188 HydrophobicContact CD1-CG 4.2Å; I182-K188 HydrophobicContact CG1-CD 4.42Å; I182-K188 HydrophobicContact CG1-CG 4.31Å; K188-V190 HydrophobicContact CD-CG2 4.29Å; K188-V190 HydrophobicContact CG-CG2 4.41Å
189A97.5Very high95.3Very high0 Ų067.3 Ų67.30%037%0.374CS..EExtended strand (participates in β ladder)trans-93144.5162.700000110.4L131 L132 N136 S178L131-A189 HydrophobicContact CB-CB 3.9Å; L131-A189 WeakPolarHBondContact O-CB 3.11Å; L132-A189 HydrophobicContact CD2-CB 3.64Å; L132-A189 HydrophobicContact CG-CB 4.25Å; N136-A189 PolarHBondContact N-O 3.35Å; S178-A189 CarbonylContact O-C 3.53Å; S178-A189 WeakPolarHBondContact O-CA 3.4Å
190V97.3Very high95.1Very high24 Ų2471.1 Ų71.115%0.14540%0.396CS..EExtended strand (participates in β ladder)trans-120.1123.2171.7179.10000107.2F177 S178 E180 K188F177-V190 CarbonylContact C-O 3.51Å; F177-V190 WeakPolarHBondContact CA-O 3.5Å; F177-V190 VanDerWaalsContact CB-O 3.26Å; F177-V190 WeakPolarHBondContact CB-O 3.27Å; S178-V190 PolarHBondContact N-O 2.96Å; S178-V190 PolarHBondContact O-N 3.12Å; E180-V190 VanDerWaalsContact CD-CG2 3.5Å; E180-V190 HydrophobicContact CG-CG2 3.94Å; K188-V190 HydrophobicContact CD-CG2 4.29Å; K188-V190 HydrophobicContact CG-CG2 4.41Å
191I94.9Very high94.9Very high66 Ų6670.8 Ų70.834%0.33840%0.399SS..EExtended strand (participates in β ladder)trans-85.5132.5174.7-62.6179000107.9V99 P135V99-I191 HydrophobicContact CG1-CB 4.29Å; V99-I191 HydrophobicContact CG1-CD1 3.83Å; V99-I191 HydrophobicContact CG1-CG1 3.69Å; V99-I191 HydrophobicContact CG1-CG2 3.8Å; V99-I191 HydrophobicContact CG2-CD1 4.09Å; P135-I191 HydrophobicContact CB-CD1 3.91Å; P135-I191 HydrophobicContact CB-CG1 4.11Å; P135-I191 HydrophobicContact CG-CD1 3.39Å; P135-I191 HydrophobicContact CG-CG1 4.08Å
192H93.8Very high94.6Very high78 Ų7871.5 Ų71.536%0.36140%0.401SS..  trans-96.2141.5174.5-45.7139.8000109.2S175 D176 S178S175-H192 WeakPolarHBondContact O-CB 3.21Å; S175-H192 PolarHBondContact O-ND1 2.89Å; D176-H192 PolarHBondContact O-N 3.37Å; S178-H192 PolarHBondContact N-CE1 3.49Å; S178-H192 VanDerWaalsContact N-CE1 3.34Å; S178-H192 PolarHBondContact OG-CE1 3.11Å; S178-H192 PolarHBondContact OG-NE2 2.66Å
193S77.9Confident94.3Very high196 Ų19674.5 Ų74.5100%1.37142%0.419SS*.  trans-90.30177.3-55.60000111.9

Retrieved 193 of 193 residues in 182 ms (Link to these results)

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