A0A093HLZ8_STRCA Loading...

Zinc finger and BTB domain-containing protein 21

AlphaFold DB , UniProt , Accession A0A093HLZ8, Species STRCA (Struthio camelus australis), Gene n/a, Length 1,059 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M48.2Very low68.1Low209 Ų20979.2 Ų79.2100%1.0345%0.445SS*.  070.10-67.3-169.7-67.500109.2L4M1-L4 HydrophobicContact CG-CD1 4.49Å; M1-L4 HydrophobicContact SD-CD1 4.2Å
2E47.6Very low68.2Low203 Ų20377 Ų7795%0.94943%0.429SS*.  trans-111.188.3-179.6-65.6-169.4149.100109.3
3G60.6Low68Low24 Ų2475.8 Ų75.825%0.24744%0.435CS..SBendtrans160.9-29.8-172.700000113.8K96G3-K96 PolarHBondContact O-N 2.89Å
4L73.3Confident67.9Low72 Ų7277 Ų7738%0.37744%0.438SS..EExtended strand (participates in β ladder)trans-74.1129.2174.4-70.9165.7000111.5M1 I94 E95M1-L4 HydrophobicContact CG-CD1 4.49Å; M1-L4 HydrophobicContact SD-CD1 4.2Å; L4-I94 CarbonylContact C-O 3.59Å; L4-I94 WeakPolarHBondContact CA-O 3.49Å; L4-E95 HydrophobicContact CD2-CG 3.67Å; L4-E95 HydrophobicContact CG-CG 4.44Å
5L77.6Confident68Low30 Ų3079.1 Ų79.116%0.15746%0.459CS..EExtended strand (participates in β ladder)trans-107.1126.7174.9-56-180000108.7Y7 F93 I94 K96 L99 P122L5-Y7 HydrophobicContact CB-CD2 4.35Å; L5-Y7 HydrophobicContact CB-CE2 3.73Å; L5-Y7 HydrophobicContact CD1-CE2 4.3Å; L5-F93 WeakPolarHBondContact O-CA 3.37Å; L5-I94 PolarHBondContact N-O 2.9Å; L5-I94 PolarHBondContact O-N 2.58Å; L5-K96 HydrophobicContact CD1-CG 4.15Å; L5-K96 HydrophobicContact CD2-CG 4.38Å; L5-K96 HydrophobicContact CG-CG 4.23Å; L5-L99 HydrophobicContact CD1-CD2 3.77Å; L5-P122 HydrophobicContact CB-CB 4.2Å; L5-P122 HydrophobicContact CD2-CB 4.41Å; L5-P122 HydrophobicContact CD2-CG 4.22Å
6H82Confident68.6Low38 Ų3881.1 Ų81.118%0.17647%0.466CS..EExtended strand (participates in β ladder)trans-103.6122.3179.2-177.4-154.3000110.9I8 L92 F93 Q123H6-I8 WeakPolarHBondContact NE2-CG1 3.13Å; H6-L92 CarbonylContact C-O 3.54Å; H6-L92 WeakPolarHBondContact CA-O 3.11Å; H6-F93 HydrophobicContact CB-CD1 4Å; H6-F93 HydrophobicContact CB-CE1 3.89Å; H6-F93 AromaticContact CD2-CD1 3.82Å; H6-F93 AromaticContact CD2-CE1 3.39Å; H6-F93 WeakPolarHBondContact CD2-CE1 3.43Å; H6-F93 AromaticContact CD2-CE2 3.79Å; H6-F93 AromaticContact CD2-CZ 3.37Å; H6-F93 WeakPolarHBondContact CD2-CZ 3.38Å; H6-F93 AromaticContact CE1-CE1 3.97Å; H6-F93 AromaticContact CE1-CZ 3.67Å; H6-F93 AromaticContact CG-CD1 3.96Å; H6-F93 AromaticContact CG-CE1 3.46Å; H6-F93 VanDerWaalsContact CG-CE1 3.46Å; H6-F93 AromaticContact CG-CZ 3.85Å; H6-F93 AromaticContact ND1-CE1 3.83Å; H6-F93 AromaticContact NE2-CE1 3.76Å; H6-F93 AromaticContact NE2-CE2 3.73Å; H6-F93 AromaticContact NE2-CZ 3.28Å; H6-F93 VanDerWaalsContact NE2-CZ 3.28Å; H6-F93 WeakPolarHBondContact NE2-CZ 3.19Å; H6-Q123 PolarHBondContact O-N 2.63Å
7Y78.2Confident69.3Low10 Ų1077.2 Ų77.24%0.03944%0.444CS..EExtended strand (participates in β ladder)trans-118.4131.8174.3-65.3-91.6000109.9L5 S91 L92 L99 I117 K120 P122L5-Y7 HydrophobicContact CB-CD2 4.35Å; L5-Y7 HydrophobicContact CB-CE2 3.73Å; L5-Y7 HydrophobicContact CD1-CE2 4.3Å; Y7-S91 CarbonylContact O-C 3.58Å; Y7-S91 WeakPolarHBondContact O-CA 3.4Å; Y7-L92 PolarHBondContact N-O 2.8Å; Y7-L92 PolarHBondContact O-N 3.27Å; Y7-L99 HydrophobicContact CE2-CD1 4.02Å; Y7-I117 HydrophobicContact CD1-CD1 4.26Å; Y7-I117 HydrophobicContact CD1-CG1 3.77Å; Y7-I117 HydrophobicContact CD2-CD1 3.71Å; Y7-I117 HydrophobicContact CD2-CG1 3.92Å; Y7-I117 HydrophobicContact CE1-CG1 3.7Å; Y7-I117 WeakPolarHBondContact CE1-O 3.4Å; Y7-I117 HydrophobicContact CE2-CD1 4.01Å; Y7-I117 HydrophobicContact CE2-CG1 3.85Å; Y7-I117 HydrophobicContact CG-CD1 3.83Å; Y7-I117 HydrophobicContact CG-CG1 3.87Å; Y7-K120 HydrophobicContact CD1-CB 4.31Å; Y7-K120 HydrophobicContact CE1-CB 4Å; Y7-K120 WeakPolarHBondContact CE1-O 3.49Å; Y7-P122 HydrophobicContact CE1-CB 4.1Å; Y7-P122 HydrophobicContact CE2-CB 4.2Å
8I78.1Confident69.7Low46 Ų4676 Ų7624%0.23644%0.441CS..EExtended strand (participates in β ladder)trans-119.4138.1173.6-48.8179.7000108.9H6 P10 S90H6-I8 WeakPolarHBondContact NE2-CG1 3.13Å; I8-P10 VanDerWaalsContact O-CD 3.26Å; I8-P10 WeakPolarHBondContact O-CD 3.28Å; I8-S90 WeakPolarHBondContact CA-O 3.38Å
9N75.9Confident70.4Confident27 Ų2774.2 Ų74.214%0.14444%0.436CS..  trans-97.199.3168.8-175.40.4000111.3A11 H12 Y86 S90 F113N9-A11 PolarHBondContact O-N 3.15Å; N9-A11 VanDerWaalsContact O-N 3.14Å; N9-A11 PolarHBondContact OD1-N 3.13Å; N9-H12 HydrophobicContact CB-CB 4.1Å; N9-H12 WeakPolarHBondContact O-CB 3.29Å; N9-H12 PolarHBondContact O-N 2.73Å; N9-H12 VanDerWaalsContact O-N 3.12Å; N9-Y86 HydrophobicContact CB-CE2 3.98Å; N9-Y86 WeakPolarHBondContact CB-OH 3.43Å; N9-Y86 PolarHBondContact ND2-OH 3.49Å; N9-S90 PolarHBondContact N-O 2.85Å; N9-F113 HydrophobicContact CB-CD2 3.75Å; N9-F113 HydrophobicContact CB-CE2 3.56Å; N9-F113 HydrophobicContact CB-CG 4.34Å; N9-F113 HydrophobicContact CB-CZ 4Å
10P64.6Low71Confident117 Ų11772.3 Ų72.376%0.7642%0.423SS*.THydrogen-bonded Turntrans-73.1-2.4-17732.2-38000114.3I8I8-P10 VanDerWaalsContact O-CD 3.26Å; I8-P10 WeakPolarHBondContact O-CD 3.28Å
11A63.2Low71.7Confident95 Ų9570.3 Ų70.379%0.78541%0.411SS*.THydrogen-bonded Turntrans-89.6-7.2171.800000113N9N9-A11 PolarHBondContact O-N 3.15Å; N9-A11 VanDerWaalsContact O-N 3.14Å; N9-A11 PolarHBondContact OD1-N 3.13Å
12H69.1Low73.4Confident53 Ų5365.5 Ų65.525%0.24539%0.386CS..SBendtrans-97.6143.9-173.3-147.6-136.6000110.5N9 I14 L17 I87 S90N9-H12 HydrophobicContact CB-CB 4.1Å; N9-H12 WeakPolarHBondContact O-CB 3.29Å; N9-H12 PolarHBondContact O-N 2.73Å; N9-H12 VanDerWaalsContact O-N 3.12Å; H12-I14 PolarHBondContact O-N 2.86Å; H12-L17 HydrophobicContact CB-CD1 4.49Å; H12-L17 WeakPolarHBondContact CE1-CD1 3.45Å; H12-L17 WeakPolarHBondContact ND1-CD1 3.49Å; H12-I87 PolarHBondContact CE1-O 2.88Å; H12-S90 WeakPolarHBondContact CB-OG 3.45Å; H12-S90 PolarHBondContact ND1-OG 3.39Å
13A66.4Low75.3Confident61 Ų6158.6 Ų58.650%0.50435%0.354SS..  trans-86.370.1-163.700000113.3S15 L16 L17A13-S15 VanDerWaalsContact C-N 3.29Å; A13-S15 PolarHBondContact O-N 3.47Å; A13-L16 PolarHBondContact O-N 3.21Å; A13-L17 PolarHBondContact O-N 2.64Å
14I66.4Low76.6Confident93 Ų9358.4 Ų58.448%0.47735%0.345SS..Hα-helixtrans-39.9-50.4-171.9-51.1179.2000113.7H12 L16 L17 S18H12-I14 PolarHBondContact O-N 2.86Å; I14-L16 VanDerWaalsContact C-N 3.32Å; I14-L16 PolarHBondContact O-N 2.83Å; I14-L17 PolarHBondContact O-N 2.76Å; I14-S18 PolarHBondContact O-N 2.84Å; I14-S18 PolarHBondContact O-OG 3.28Å
15S69.4Low77.1Confident108 Ų10861 Ų6176%0.75536%0.359SS*.Hα-helixtrans-70.9-17.6-174.4-171.80000115.6A13 S18A13-S15 VanDerWaalsContact C-N 3.29Å; A13-S15 PolarHBondContact O-N 3.47Å; S15-S18 PolarHBondContact O-OG 3.34Å
16L77.8Confident77.4Confident111 Ų11165.1 Ų65.158%0.58138%0.376SS*.Hα-helixtrans-88.3-42.3172.2175.361.7000109.9A13 I14 S18 A19 L20A13-L16 PolarHBondContact O-N 3.21Å; I14-L16 VanDerWaalsContact C-N 3.32Å; I14-L16 PolarHBondContact O-N 2.83Å; L16-S18 PolarHBondContact O-N 2.86Å; L16-A19 PolarHBondContact O-N 3.45Å; L16-L20 HydrophobicContact CD1-CD1 4.31Å; L16-L20 HydrophobicContact CG-CD1 3.99Å; L16-L20 WeakPolarHBondContact O-CG 3.27Å; L16-L20 PolarHBondContact O-N 2.77Å; L16-L20 VanDerWaalsContact O-N 3.15Å
17L79.9Confident77.3Confident16 Ų1664.7 Ų64.78%0.08438%0.382CS..Hα-helixtrans-68.5-34.7-176.7-63.6166.6000111.9H12 A13 I14 A19 L20 N21 Y88 S90H12-L17 HydrophobicContact CB-CD1 4.49Å; H12-L17 WeakPolarHBondContact CE1-CD1 3.45Å; H12-L17 WeakPolarHBondContact ND1-CD1 3.49Å; A13-L17 PolarHBondContact O-N 2.64Å; I14-L17 PolarHBondContact O-N 2.76Å; L17-A19 VanDerWaalsContact C-N 3.31Å; L17-A19 PolarHBondContact O-N 2.84Å; L17-L20 HydrophobicContact CD2-CD1 4.37Å; L17-L20 CarbonylContact O-C 3.57Å; L17-L20 PolarHBondContact O-N 3.3Å; L17-N21 WeakPolarHBondContact O-CB 3.37Å; L17-N21 PolarHBondContact O-N 3.19Å; L17-Y88 CarbonylContact C-O 3.36Å; L17-Y88 VanDerWaalsContact C-O 3.23Å; L17-Y88 WeakPolarHBondContact CB-O 3.41Å; L17-Y88 VanDerWaalsContact O-O 3.04Å; L17-S90 WeakPolarHBondContact CD1-OG 3.28Å
18S77.1Confident77.3Confident55 Ų5569.3 Ų69.339%0.38540%0.403SS..Hα-helixtrans-58.5-40.8172.858.20000112.8I14 S15 L16 N21 E22I14-S18 PolarHBondContact O-N 2.84Å; I14-S18 PolarHBondContact O-OG 3.28Å; S15-S18 PolarHBondContact O-OG 3.34Å; L16-S18 PolarHBondContact O-N 2.86Å; S18-N21 PolarHBondContact O-N 3.43Å; S18-E22 PolarHBondContact O-N 3.25Å
19A82Confident77.3Confident42 Ų4273.4 Ų73.435%0.34743%0.425SS..Hα-helixtrans-67.9-45.217600000111.4L16 L17 N21 E22 E23L16-A19 PolarHBondContact O-N 3.45Å; L17-A19 VanDerWaalsContact C-N 3.31Å; L17-A19 PolarHBondContact O-N 2.84Å; A19-N21 PolarHBondContact O-N 3.37Å; A19-E22 WeakPolarHBondContact O-CB 3.5Å; A19-E22 PolarHBondContact O-N 2.8Å; A19-E22 VanDerWaalsContact O-N 3.15Å; A19-E23 WeakPolarHBondContact O-CG 3.48Å; A19-E23 PolarHBondContact O-N 3.46Å
20L83.6Confident77.8Confident36 Ų3673.4 Ų73.419%0.18843%0.427CS..Hα-helixtrans-64.1-27.3175.7-66.1168.1000112.8L16 L17 R24 V47 Y88L16-L20 HydrophobicContact CD1-CD1 4.31Å; L16-L20 HydrophobicContact CG-CD1 3.99Å; L16-L20 WeakPolarHBondContact O-CG 3.27Å; L16-L20 PolarHBondContact O-N 2.77Å; L16-L20 VanDerWaalsContact O-N 3.15Å; L17-L20 HydrophobicContact CD2-CD1 4.37Å; L17-L20 CarbonylContact O-C 3.57Å; L17-L20 PolarHBondContact O-N 3.3Å; L20-R24 WeakPolarHBondContact O-CB 3.25Å; L20-R24 PolarHBondContact O-N 3.22Å; L20-V47 HydrophobicContact CD1-CG2 4.06Å; L20-Y88 HydrophobicContact CB-CD1 4.1Å; L20-Y88 HydrophobicContact CB-CE1 3.98Å
21N85Confident79Confident31 Ų3171 Ų7117%0.16641%0.408CS..Hα-helixtrans-74.3-40.8173.1-16229.9000111.5L17 S18 A19 E23 R24 L25 Y88L17-N21 WeakPolarHBondContact O-CB 3.37Å; L17-N21 PolarHBondContact O-N 3.19Å; S18-N21 PolarHBondContact O-N 3.43Å; A19-N21 PolarHBondContact O-N 3.37Å; N21-E23 VanDerWaalsContact C-N 3.33Å; N21-R24 WeakPolarHBondContact O-CB 3.3Å; N21-R24 PolarHBondContact O-N 3.47Å; N21-R24 PolarHBondContact OD1-NE 3.13Å; N21-R24 PolarHBondContact OD1-NH2 2.99Å; N21-L25 WeakPolarHBondContact O-CB 3.32Å; N21-L25 VanDerWaalsContact O-CG 3.27Å; N21-L25 WeakPolarHBondContact O-CG 3.43Å; N21-L25 PolarHBondContact O-N 3.26Å; N21-Y88 HydrophobicContact CB-CD1 4.22Å; N21-Y88 HydrophobicContact CB-CG 4.42Å; N21-Y88 WeakPolarHBondContact OD1-CB 3.46Å
22E84.5Confident80.4Confident107 Ų10766.6 Ų66.650%0.537%0.371SS..Hα-helixtrans-60.9-42.2171.4-82.6-167.8-130.300111.6S18 A19 L25 K26S18-E22 PolarHBondContact O-N 3.25Å; A19-E22 WeakPolarHBondContact O-CB 3.5Å; A19-E22 PolarHBondContact O-N 2.8Å; A19-E22 VanDerWaalsContact O-N 3.15Å; E22-L25 PolarHBondContact O-N 3.11Å; E22-K26 WeakPolarHBondContact O-CB 3.42Å; E22-K26 VanDerWaalsContact O-CD 3.25Å; E22-K26 WeakPolarHBondContact O-CD 3.19Å; E22-K26 WeakPolarHBondContact O-CG 3.32Å; E22-K26 PolarHBondContact O-N 3.4Å; E22-K26 IonicContact OE2-NZ 3.93Å; E22-K26 PolarHBondContact OE2-NZ 3.04Å
23E85.8Confident81.5Confident58 Ų5865.9 Ų65.927%0.27137%0.37SS..Hα-helixtrans-62.7-45.2173.7-71.4172.6179.900111.2A19 N21 L25 K26 G27 Q28A19-E23 WeakPolarHBondContact O-CG 3.48Å; A19-E23 PolarHBondContact O-N 3.46Å; N21-E23 VanDerWaalsContact C-N 3.33Å; E23-L25 PolarHBondContact O-N 3.14Å; E23-K26 CarbonylContact O-C 3.5Å; E23-K26 PolarHBondContact O-N 2.86Å; E23-G27 PolarHBondContact O-N 2.63Å; E23-G27 VanDerWaalsContact O-N 3.08Å; E23-Q28 HydrophobicContact CB-CB 4.38Å; E23-Q28 PolarHBondContact O-N 2.81Å
24R88.4Confident82.8Confident20 Ų2063 Ų638%0.07535%0.346CS..Hα-helixtrans-54.5-51.1173.9-176.1-174.868.6119.8-7.5112.1L20 N21 K26 G27 R42 D81 L84 N85 Y88L20-R24 WeakPolarHBondContact O-CB 3.25Å; L20-R24 PolarHBondContact O-N 3.22Å; N21-R24 WeakPolarHBondContact O-CB 3.3Å; N21-R24 PolarHBondContact O-N 3.47Å; N21-R24 PolarHBondContact OD1-NE 3.13Å; N21-R24 PolarHBondContact OD1-NH2 2.99Å; R24-K26 VanDerWaalsContact C-N 3.32Å; R24-K26 PolarHBondContact O-N 2.82Å; R24-G27 WeakPolarHBondContact O-CA 3.41Å; R24-G27 PolarHBondContact O-N 3.33Å; R24-R42 VanDerWaalsContact CD-O 3.31Å; R24-R42 WeakPolarHBondContact CD-O 3.44Å; R24-R42 VanDerWaalsContact CG-O 3.23Å; R24-R42 WeakPolarHBondContact CG-O 3.3Å; R24-D81 IonicContact NH1-OD1 2.67Å; R24-L84 VanDerWaalsContact NH1-CD2 3.29Å; R24-N85 PolarHBondContact NH2-OD1 3.32Å; R24-Y88 HydrophobicContact CB-CE1 4.32Å
25L83.9Confident84Confident127 Ų12760.2 Ų60.267%0.66533%0.332SS*.Hα-helixtrans-69.2-29.4-178-68.2170.4000112.5N21 E22 E23 G27N21-L25 WeakPolarHBondContact O-CB 3.32Å; N21-L25 VanDerWaalsContact O-CG 3.27Å; N21-L25 WeakPolarHBondContact O-CG 3.43Å; N21-L25 PolarHBondContact O-N 3.26Å; E22-L25 PolarHBondContact O-N 3.11Å; E23-L25 PolarHBondContact O-N 3.14Å; L25-G27 PolarHBondContact O-N 3.21Å
26K83.4Confident85.1Confident117 Ų11755 Ų5551%0.50930%0.296SS..THydrogen-bonded Turntrans-78.5-1.4170.1-65.6162.1-162170.20112.8E22 E23 R24 Q28E22-K26 WeakPolarHBondContact O-CB 3.42Å; E22-K26 VanDerWaalsContact O-CD 3.25Å; E22-K26 WeakPolarHBondContact O-CD 3.19Å; E22-K26 WeakPolarHBondContact O-CG 3.32Å; E22-K26 PolarHBondContact O-N 3.4Å; E22-K26 IonicContact OE2-NZ 3.93Å; E22-K26 PolarHBondContact OE2-NZ 3.04Å; E23-K26 CarbonylContact O-C 3.5Å; E23-K26 PolarHBondContact O-N 2.86Å; R24-K26 VanDerWaalsContact C-N 3.32Å; R24-K26 PolarHBondContact O-N 2.82Å; K26-Q28 HydrophobicContact CB-CG 3.91Å; K26-Q28 PolarHBondContact O-N 3.22Å
27G79.6Confident85.6Confident29 Ų2952.1 Ų52.130%0.29929%0.293SS..THydrogen-bonded Turntrans65.514.5-175.700000114.4E23 R24 L25E23-G27 PolarHBondContact O-N 2.63Å; E23-G27 VanDerWaalsContact O-N 3.08Å; R24-G27 WeakPolarHBondContact O-CA 3.41Å; R24-G27 PolarHBondContact O-N 3.33Å; L25-G27 PolarHBondContact O-N 3.21Å
28Q79.2Confident85.9Confident106 Ų10659.1 Ų59.150%0.49533%0.33SS..  trans-83.3144.7-177.7-65.4177.8-1.200109.9E23 K26 C30 H44E23-Q28 HydrophobicContact CB-CB 4.38Å; E23-Q28 PolarHBondContact O-N 2.81Å; K26-Q28 HydrophobicContact CB-CG 3.91Å; K26-Q28 PolarHBondContact O-N 3.22Å; Q28-C30 PolarHBondContact O-N 2.74Å; Q28-C30 PolarHBondContact O-SG 2.84Å; Q28-C30 VanDerWaalsContact O-SG 3.35Å; Q28-H44 PolarHBondContact O-NE2 3.37Å
29L78.8Confident86.6Confident132 Ų13260.5 Ų60.569%0.69133%0.33SS*.SBendtrans54.22.8177-55.7-179.7000117.2D31 H44L29-D31 PolarHBondContact O-N 2.89Å; L29-D31 VanDerWaalsContact O-N 3.13Å; L29-H44 PolarHBondContact O-CD2 3.15Å
30C86.6Confident87Confident28 Ų2865.8 Ų65.819%0.18935%0.346CS..  trans-69.1106176.2-65.20000111Q28 R42 A43 H44Q28-C30 PolarHBondContact O-N 2.74Å; Q28-C30 PolarHBondContact O-SG 2.84Å; Q28-C30 VanDerWaalsContact O-SG 3.35Å; C30-R42 HydrophobicContact CB-CB 4.13Å; C30-A43 CarbonylContact C-O 3.59Å; C30-A43 VanDerWaalsContact CA-O 3.25Å; C30-A43 WeakPolarHBondContact CA-O 3.46Å; C30-A43 WeakPolarHBondContact CB-O 3.22Å; C30-H44 VanDerWaalsContact SG-CE1 3.56Å
31D89.3Confident87.4Confident67 Ų6764.9 Ų64.936%0.35834%0.34SS..  trans-93.81.5-179.762.8-25.9000113.5L29 A43 H44 K45L29-D31 PolarHBondContact O-N 2.89Å; L29-D31 VanDerWaalsContact O-N 3.13Å; D31-A43 PolarHBondContact N-O 2.9Å; D31-H44 VanDerWaalsContact OD1-CA 3.25Å; D31-H44 WeakPolarHBondContact OD1-CA 3.3Å; D31-K45 PolarHBondContact OD1-N 2.84Å; D31-K45 WeakPolarHBondContact OD2-CB 3.31Å; D31-K45 WeakPolarHBondContact OD2-CG 3.46Å
32V91.9Very high87.7Confident2 Ų270.3 Ų70.31%0.01236%0.358CS..EExtended strand (participates in β ladder)trans-141.7143.7174.161.40000113.3L34 A43 K45 L48 F59 S68 F70V32-L34 HydrophobicContact CG2-CD2 3.91Å; V32-L34 HydrophobicContact CG2-CG 4.39Å; V32-A43 HydrophobicContact CG1-CB 4.17Å; V32-A43 WeakPolarHBondContact CG1-O 3.39Å; V32-A43 PolarHBondContact N-O 2.96Å; V32-A43 PolarHBondContact O-N 2.84Å; V32-A43 VanDerWaalsContact O-O 3.14Å; V32-K45 HydrophobicContact CB-CG 3.7Å; V32-K45 HydrophobicContact CG1-CB 4.48Å; V32-K45 HydrophobicContact CG1-CG 3.71Å; V32-L48 HydrophobicContact CG1-CD1 4.01Å; V32-F59 HydrophobicContact CG1-CZ 4.21Å; V32-F59 HydrophobicContact CG2-CE1 4.04Å; V32-F59 HydrophobicContact CG2-CZ 4.07Å; V32-S68 CarbonylContact C-O 3.49Å; V32-S68 WeakPolarHBondContact CA-O 3.2Å; V32-F70 HydrophobicContact CG2-CD2 3.65Å; V32-F70 HydrophobicContact CG2-CE2 3.96Å
33V92.4Very high88.1Confident37 Ų3765.2 Ų65.222%0.22434%0.335CS..EExtended strand (participates in β ladder)trans-113.1130.8165.7-172.90000108.4K40 F41 R42 S68 V69 F70V33-K40 HydrophobicContact CG1-CB 4.24Å; V33-F41 CarbonylContact C-O 3.23Å; V33-F41 WeakPolarHBondContact CA-O 3.48Å; V33-R42 HydrophobicContact CG2-CG 4.44Å; V33-S68 PolarHBondContact N-O 3.39Å; V33-V69 HydrophobicContact CB-CG2 4.4Å; V33-V69 VanDerWaalsContact O-CA 3.32Å; V33-V69 WeakPolarHBondContact O-CA 3.24Å; V33-F70 PolarHBondContact O-N 2.89Å
34L92.7Very high88.4Confident0 Ų063.1 Ų63.10%033%0.325CS..EExtended strand (participates in β ladder)trans-107.2131.4172.6-58.5176.5000108.8V32 K40 F41 L48 F55 F70 L72 F80V32-L34 HydrophobicContact CG2-CD2 3.91Å; V32-L34 HydrophobicContact CG2-CG 4.39Å; L34-K40 CarbonylContact O-C 3.58Å; L34-F41 HydrophobicContact CB-CB 4.41Å; L34-F41 PolarHBondContact N-O 2.93Å; L34-F41 PolarHBondContact O-N 2.93Å; L34-L48 HydrophobicContact CD1-CD1 3.74Å; L34-F55 HydrophobicContact CD1-CE1 3.75Å; L34-F55 HydrophobicContact CD1-CE2 4.42Å; L34-F55 HydrophobicContact CD1-CZ 3.59Å; L34-F55 HydrophobicContact CD2-CE1 4.03Å; L34-F70 CarbonylContact C-O 3.51Å; L34-F70 WeakPolarHBondContact CA-O 3.17Å; L34-F70 HydrophobicContact CD2-CB 3.94Å; L34-F70 HydrophobicContact CD2-CD2 4.4Å; L34-L72 HydrophobicContact CB-CD1 4.23Å; L34-L72 HydrophobicContact CD1-CD1 4.14Å; L34-L72 HydrophobicContact CD2-CD1 4.35Å; L34-L72 HydrophobicContact CG-CD1 4.48Å; L34-F80 HydrophobicContact CB-CE1 4.49Å; L34-F80 HydrophobicContact CD1-CE1 4.12Å; L34-F80 HydrophobicContact CD1-CE2 4.46Å; L34-F80 HydrophobicContact CD1-CZ 3.52Å
35I92.2Very high88.5Confident35 Ų3563.6 Ų63.618%0.17933%0.327CS..EExtended strand (participates in β ladder)trans-104.1124.7176.8-55.3-174.8000107.5G37 Q39 K40 V69 F70 Q71 L72I35-G37 VanDerWaalsContact CG2-O 3.25Å; I35-G37 WeakPolarHBondContact CG2-O 3.46Å; I35-Q39 WeakPolarHBondContact CA-O 3.48Å; I35-K40 HydrophobicContact CG1-CG 4.34Å; I35-V69 HydrophobicContact CD1-CG1 3.6Å; I35-V69 HydrophobicContact CG1-CG1 3.97Å; I35-F70 PolarHBondContact N-O 3.01Å; I35-Q71 WeakPolarHBondContact O-CA 3.4Å; I35-L72 PolarHBondContact O-N 2.94Å
36V92.6Very high88.7Confident0 Ų063.8 Ų63.80%033%0.329CS..EExtended strand (participates in β ladder)trans-134.3106.3-178.2-172.50000107.4D38 Q39 F41 L72 C75 P77 F80V36-D38 PolarHBondContact O-N 3.29Å; V36-Q39 PolarHBondContact N-O 3.15Å; V36-Q39 PolarHBondContact O-N 2.96Å; V36-F41 HydrophobicContact CB-CD2 4.24Å; V36-F41 HydrophobicContact CB-CE2 3.98Å; V36-F41 HydrophobicContact CG2-CD2 3.89Å; V36-F41 HydrophobicContact CG2-CE2 4.08Å; V36-L72 HydrophobicContact CG2-CB 4.26Å; V36-L72 HydrophobicContact CG2-CD1 4.18Å; V36-C75 WeakPolarHBondContact CG1-O 3.23Å; V36-C75 VanDerWaalsContact CG1-SG 3.56Å; V36-P77 HydrophobicContact CB-CB 4.46Å; V36-P77 HydrophobicContact CG1-CB 4.22Å; V36-F80 HydrophobicContact CG1-CB 4.18Å; V36-F80 HydrophobicContact CG2-CB 4.32Å; V36-F80 HydrophobicContact CG2-CD1 3.74Å; V36-F80 HydrophobicContact CG2-CD2 4.42Å; V36-F80 HydrophobicContact CG2-CE1 4.19Å; V36-F80 HydrophobicContact CG2-CG 3.88Å
37G88.3Confident89Confident49 Ų4959.2 Ų59.251%0.50531%0.311SS..THydrogen-bonded Turntrans51.2-131.7-158.500000110.4I35 Q39I35-G37 VanDerWaalsContact CG2-O 3.25Å; I35-G37 WeakPolarHBondContact CG2-O 3.46Å; G37-Q39 VanDerWaalsContact C-N 3.34Å
38D87.1Confident89.5Confident163 Ų16357.9 Ų57.987%0.87230%0.297SS*.THydrogen-bonded Turntrans-80-11.3176.9-61.8-51.6000114.4V36V36-D38 PolarHBondContact O-N 3.29Å
39Q90.9Very high90Very high84 Ų8453.9 Ų53.939%0.39328%0.282SS..EExtended strand (participates in β ladder)trans-85.9144.9-173.3-63.1-164.534.300112.7I35 V36 G37 F41 P77I35-Q39 WeakPolarHBondContact CA-O 3.48Å; V36-Q39 PolarHBondContact N-O 3.15Å; V36-Q39 PolarHBondContact O-N 2.96Å; G37-Q39 VanDerWaalsContact C-N 3.34Å; Q39-F41 HydrophobicContact CB-CD2 4.44Å; Q39-F41 HydrophobicContact CB-CE2 3.58Å; Q39-F41 HydrophobicContact CB-CZ 3.89Å; Q39-P77 HydrophobicContact CB-CB 3.99Å; Q39-P77 HydrophobicContact CG-CB 3.89Å; Q39-P77 HydrophobicContact CG-CG 4.4Å
40K91.8Very high90.4Very high153 Ų15351.9 Ų51.967%0.66529%0.285SS*.EExtended strand (participates in β ladder)trans-123.4104.2-171.7-63.1-177.9-178.2170.10111.8V33 L34 I35V33-K40 HydrophobicContact CG1-CB 4.24Å; L34-K40 CarbonylContact O-C 3.58Å; I35-K40 HydrophobicContact CG1-CG 4.34Å
41F92.1Very high90.4Very high17 Ų1751.9 Ų51.98%0.07529%0.285CS..EExtended strand (participates in β ladder)trans-97.5116.9-175.2-63.2-81.6000111.4V33 L34 V36 Q39 P77 F80 D81 L84V33-F41 CarbonylContact C-O 3.23Å; V33-F41 WeakPolarHBondContact CA-O 3.48Å; L34-F41 HydrophobicContact CB-CB 4.41Å; L34-F41 PolarHBondContact N-O 2.93Å; L34-F41 PolarHBondContact O-N 2.93Å; V36-F41 HydrophobicContact CB-CD2 4.24Å; V36-F41 HydrophobicContact CB-CE2 3.98Å; V36-F41 HydrophobicContact CG2-CD2 3.89Å; V36-F41 HydrophobicContact CG2-CE2 4.08Å; Q39-F41 HydrophobicContact CB-CD2 4.44Å; Q39-F41 HydrophobicContact CB-CE2 3.58Å; Q39-F41 HydrophobicContact CB-CZ 3.89Å; F41-P77 HydrophobicContact CE2-CB 4.28Å; F41-P77 HydrophobicContact CZ-CB 4.34Å; F41-F80 HydrophobicContact CB-CD1 4.45Å; F41-F80 HydrophobicContact CB-CE1 3.96Å; F41-F80 HydrophobicContact CD1-CD1 4.3Å; F41-F80 HydrophobicContact CD1-CE1 4.49Å; F41-F80 AromaticContact CD2-CD1 3.64Å; F41-F80 HydrophobicContact CD2-CD1 3.64Å; F41-F80 AromaticContact CD2-CE1 3.95Å; F41-F80 HydrophobicContact CD2-CE1 3.95Å; F41-F80 AromaticContact CE2-CD1 3.9Å; F41-F80 HydrophobicContact CE2-CD1 3.9Å; F41-F80 AromaticContact CG-CD1 3.85Å; F41-F80 HydrophobicContact CG-CD1 3.85Å; F41-F80 AromaticContact CG-CE1 3.86Å; F41-F80 HydrophobicContact CG-CE1 3.86Å; F41-F80 HydrophobicContact CZ-CD1 4.34Å; F41-D81 HydrophobicContact CE1-CB 3.63Å; F41-D81 HydrophobicContact CZ-CB 4.09Å; F41-L84 HydrophobicContact CB-CD2 3.8Å; F41-L84 HydrophobicContact CD1-CD2 3.83Å; F41-L84 HydrophobicContact CG-CD2 4.12Å
42R91.3Very high90.5Very high145 Ų14548.9 Ų48.955%0.54727%0.269SS..EExtended strand (participates in β ladder)trans-80.4136.7170.2-65.4-174179.9-129.5-0.7110R24 C30 V33R24-R42 VanDerWaalsContact CD-O 3.31Å; R24-R42 WeakPolarHBondContact CD-O 3.44Å; R24-R42 VanDerWaalsContact CG-O 3.23Å; R24-R42 WeakPolarHBondContact CG-O 3.3Å; C30-R42 HydrophobicContact CB-CB 4.13Å; V33-R42 HydrophobicContact CG2-CG 4.44Å
43A92.3Very high90.4Very high0 Ų055.1 Ų55.10%030%0.298CS..EExtended strand (participates in β ladder)trans-152.6178179.700000111.4C30 D31 V32 L48 L84C30-A43 CarbonylContact C-O 3.59Å; C30-A43 VanDerWaalsContact CA-O 3.25Å; C30-A43 WeakPolarHBondContact CA-O 3.46Å; C30-A43 WeakPolarHBondContact CB-O 3.22Å; D31-A43 PolarHBondContact N-O 2.9Å; V32-A43 HydrophobicContact CG1-CB 4.17Å; V32-A43 WeakPolarHBondContact CG1-O 3.39Å; V32-A43 PolarHBondContact N-O 2.96Å; V32-A43 PolarHBondContact O-N 2.84Å; V32-A43 VanDerWaalsContact O-O 3.14Å; A43-L48 HydrophobicContact CB-CD1 3.68Å; A43-L48 HydrophobicContact CB-CD2 4.42Å; A43-L48 HydrophobicContact CB-CG 4.1Å; A43-L84 HydrophobicContact CB-CD1 4.26Å
44H91.3Very high90.4Very high14 Ų1456.8 Ų56.87%0.06530%0.301CS..  trans-111.3122.4176.9-57.476.7000109.6Q28 L29 C30 D31 N46 V47 L48 Y88Q28-H44 PolarHBondContact O-NE2 3.37Å; L29-H44 PolarHBondContact O-CD2 3.15Å; C30-H44 VanDerWaalsContact SG-CE1 3.56Å; D31-H44 VanDerWaalsContact OD1-CA 3.25Å; D31-H44 WeakPolarHBondContact OD1-CA 3.3Å; H44-N46 VanDerWaalsContact C-N 3.25Å; H44-N46 PolarHBondContact O-N 2.97Å; H44-V47 HydrophobicContact CB-CB 4.17Å; H44-V47 HydrophobicContact CB-CG2 3.83Å; H44-V47 PolarHBondContact O-N 3.43Å; H44-L48 PolarHBondContact O-N 2.54Å; H44-L48 VanDerWaalsContact O-N 3.1Å; H44-Y88 WeakPolarHBondContact CB-OH 3.49Å; H44-Y88 PolarHBondContact N-OH 2.81Å; H44-Y88 AromaticContact ND1-CE1 3.87Å; H44-Y88 AromaticContact ND1-CZ 3.77Å; H44-Y88 PolarHBondContact ND1-OH 3.26Å
45K90.1Very high90.4Very high30 Ų3056.8 Ų56.813%0.1330%0.301CS..Hα-helixtrans-52.2-44.9-177.8-69.1-174.4176.2-167.70111.5D31 V32 V47 L48 A49 F59 E65 Q67D31-K45 PolarHBondContact OD1-N 2.84Å; D31-K45 WeakPolarHBondContact OD2-CB 3.31Å; D31-K45 WeakPolarHBondContact OD2-CG 3.46Å; V32-K45 HydrophobicContact CB-CG 3.7Å; V32-K45 HydrophobicContact CG1-CB 4.48Å; V32-K45 HydrophobicContact CG1-CG 3.71Å; K45-V47 VanDerWaalsContact C-N 3.34Å; K45-V47 PolarHBondContact O-N 3.46Å; K45-L48 PolarHBondContact O-N 3.32Å; K45-A49 VanDerWaalsContact O-CB 3.29Å; K45-A49 WeakPolarHBondContact O-CB 3.37Å; K45-A49 PolarHBondContact O-N 3.08Å; K45-F59 HydrophobicContact CB-CD2 3.8Å; K45-F59 HydrophobicContact CB-CE2 3.91Å; K45-F59 HydrophobicContact CB-CG 4.25Å; K45-F59 HydrophobicContact CB-CZ 4.43Å; K45-F59 HydrophobicContact CD-CD1 4.12Å; K45-F59 HydrophobicContact CD-CE1 4.45Å; K45-F59 HydrophobicContact CD-CG 4.24Å; K45-F59 HydrophobicContact CG-CD1 4.15Å; K45-F59 HydrophobicContact CG-CD2 4.09Å; K45-F59 HydrophobicContact CG-CE1 4.09Å; K45-F59 HydrophobicContact CG-CE2 4.02Å; K45-F59 HydrophobicContact CG-CG 4.19Å; K45-F59 HydrophobicContact CG-CZ 4.03Å; K45-E65 PolarHBondContact NZ-O 2.87Å; K45-Q67 WeakPolarHBondContact CE-O 3.46Å; K45-Q67 PolarHBondContact NZ-O 3.35Å
46N88.6Confident90.3Very high131 Ų13160.1 Ų60.170%0.70132%0.316SS*.Hα-helixtrans-63-34.7-180-69.1-45000113.6H44 A50H44-N46 VanDerWaalsContact C-N 3.25Å; H44-N46 PolarHBondContact O-N 2.97Å; N46-A50 WeakPolarHBondContact O-CB 3.4Å; N46-A50 PolarHBondContact O-N 3.28Å; N46-A50 VanDerWaalsContact O-N 3.1Å
47V89.4Confident90.2Very high22 Ų2264.3 Ų64.313%0.13334%0.341CS..Hα-helixtrans-77.5-39.5179.9-179.30000110.5L20 H44 K45 A50 S51 I87 Y88L20-V47 HydrophobicContact CD1-CG2 4.06Å; H44-V47 HydrophobicContact CB-CB 4.17Å; H44-V47 HydrophobicContact CB-CG2 3.83Å; H44-V47 PolarHBondContact O-N 3.43Å; K45-V47 VanDerWaalsContact C-N 3.34Å; K45-V47 PolarHBondContact O-N 3.46Å; V47-A50 PolarHBondContact O-N 3.06Å; V47-S51 WeakPolarHBondContact O-CB 3.48Å; V47-S51 PolarHBondContact O-N 2.79Å; V47-S51 PolarHBondContact O-OG 3.04Å; V47-I87 HydrophobicContact CG1-CG2 3.81Å; V47-Y88 HydrophobicContact CB-CE1 4.35Å; V47-Y88 HydrophobicContact CG1-CD1 4.5Å; V47-Y88 HydrophobicContact CG1-CE1 3.91Å; V47-Y88 HydrophobicContact CG1-CE2 4.25Å; V47-Y88 HydrophobicContact CG2-CE1 4.35Å
48L90.7Very high90.2Very high0 Ų063 Ų630%032%0.323CS..Hα-helixtrans-64.2-50.2173.6-69.2176.5000111.5V32 L34 A43 H44 K45 A50 S51 S52 F55 F59 L84 I87V32-L48 HydrophobicContact CG1-CD1 4.01Å; L34-L48 HydrophobicContact CD1-CD1 3.74Å; A43-L48 HydrophobicContact CB-CD1 3.68Å; A43-L48 HydrophobicContact CB-CD2 4.42Å; A43-L48 HydrophobicContact CB-CG 4.1Å; H44-L48 PolarHBondContact O-N 2.54Å; H44-L48 VanDerWaalsContact O-N 3.1Å; K45-L48 PolarHBondContact O-N 3.32Å; L48-A50 VanDerWaalsContact C-N 3.26Å; L48-A50 PolarHBondContact O-N 2.78Å; L48-S51 PolarHBondContact O-N 2.88Å; L48-S51 PolarHBondContact O-OG 3.19Å; L48-S51 VanDerWaalsContact O-OG 3.1Å; L48-S52 WeakPolarHBondContact O-CB 3.25Å; L48-S52 PolarHBondContact O-N 3.24Å; L48-F55 HydrophobicContact CB-CB 3.84Å; L48-F55 HydrophobicContact CB-CD2 3.89Å; L48-F55 HydrophobicContact CB-CG 3.91Å; L48-F55 HydrophobicContact CD1-CD1 4.49Å; L48-F55 HydrophobicContact CD1-CD2 4.44Å; L48-F55 HydrophobicContact CD1-CG 4.41Å; L48-F55 HydrophobicContact CD2-CD2 3.97Å; L48-F55 HydrophobicContact CD2-CE2 4.02Å; L48-F55 HydrophobicContact CG-CD2 4.33Å; L48-F59 HydrophobicContact CB-CE2 3.92Å; L48-F59 HydrophobicContact CD1-CE2 4.06Å; L48-F59 HydrophobicContact CD1-CZ 4.04Å; L48-L84 HydrophobicContact CD2-CD1 3.93Å; L48-I87 HydrophobicContact CD2-CD1 4.06Å
49A89.5Confident90.3Very high23 Ų2356.2 Ų56.219%0.1929%0.286CS..Hα-helixtrans-63-28.5176.900000113.6K45 S51 Q56 F59K45-A49 VanDerWaalsContact O-CB 3.29Å; K45-A49 WeakPolarHBondContact O-CB 3.37Å; K45-A49 PolarHBondContact O-N 3.08Å; A49-S51 VanDerWaalsContact C-N 3.33Å; A49-Q56 HydrophobicContact CB-CB 4.17Å; A49-Q56 HydrophobicContact CB-CG 4.41Å; A49-F59 HydrophobicContact CB-CD2 4.35Å
50A87.9Confident90Very high90 Ų9057 Ų5774%0.74430%0.296SS*.Hα-helixtrans-78.7-13.8174.400000114N46 V47 L48N46-A50 WeakPolarHBondContact O-CB 3.4Å; N46-A50 PolarHBondContact O-N 3.28Å; N46-A50 VanDerWaalsContact O-N 3.1Å; V47-A50 PolarHBondContact O-N 3.06Å; L48-A50 VanDerWaalsContact C-N 3.26Å; L48-A50 PolarHBondContact O-N 2.78Å
51S86.9Confident89.7Confident28 Ų2852.7 Ų52.720%0.19628%0.28CS..Hα-helixtrans-115-16.8-176.654.60000114.3V47 L48 A49 I87V47-S51 WeakPolarHBondContact O-CB 3.48Å; V47-S51 PolarHBondContact O-N 2.79Å; V47-S51 PolarHBondContact O-OG 3.04Å; L48-S51 PolarHBondContact O-N 2.88Å; L48-S51 PolarHBondContact O-OG 3.19Å; L48-S51 VanDerWaalsContact O-OG 3.1Å; A49-S51 VanDerWaalsContact C-N 3.33Å; S51-I87 WeakPolarHBondContact OG-CG2 3.45Å
52S91.1Very high88.8Confident3 Ų360 Ų602%0.02131%0.312CS..  trans-140.8126.1-174.7167.20000111.5L48 Y54 F55 Q56 L109L48-S52 WeakPolarHBondContact O-CB 3.25Å; L48-S52 PolarHBondContact O-N 3.24Å; S52-Y54 VanDerWaalsContact C-N 3.31Å; S52-Y54 PolarHBondContact O-N 3.05Å; S52-Y54 PolarHBondContact OG-N 3.15Å; S52-F55 PolarHBondContact O-N 2.88Å; S52-F55 WeakPolarHBondContact OG-CD2 3.37Å; S52-F55 PolarHBondContact OG-N 3.16Å; S52-Q56 WeakPolarHBondContact O-CB 3.4Å; S52-Q56 PolarHBondContact O-N 2.99Å; S52-L109 WeakPolarHBondContact CB-O 3.47Å; S52-L109 PolarHBondContact OG-O 3.24Å
53E90Very high88.1Confident134 Ų13460.2 Ų60.263%0.62632%0.32SS*.Hα-helixtrans-68-30.9175.8-172.5167.1-161.500112Q56 T57E53-Q56 PolarHBondContact O-N 3.23Å; E53-T57 PolarHBondContact O-N 3.07Å; E53-T57 PolarHBondContact O-OG1 3.15Å; E53-T57 VanDerWaalsContact O-OG1 3.1Å
54Y92.1Very high87.5Confident72 Ų7261.8 Ų61.828%0.28233%0.328SS..Hα-helixtrans-62.2-51.6171.4174.9-93.9000111.6S52 Q56 T57 L58 L72 F74 L109S52-Y54 VanDerWaalsContact C-N 3.31Å; S52-Y54 PolarHBondContact O-N 3.05Å; S52-Y54 PolarHBondContact OG-N 3.15Å; Y54-Q56 VanDerWaalsContact C-N 3.29Å; Y54-Q56 PolarHBondContact O-N 2.84Å; Y54-T57 PolarHBondContact O-N 3.39Å; Y54-T57 PolarHBondContact O-OG1 3.05Å; Y54-T57 VanDerWaalsContact O-OG1 3.05Å; Y54-L58 HydrophobicContact CD1-CD1 4.48Å; Y54-L58 HydrophobicContact CE1-CD1 3.59Å; Y54-L58 WeakPolarHBondContact O-CB 3.24Å; Y54-L58 PolarHBondContact O-N 3.49Å; Y54-L58 WeakPolarHBondContact OH-CD1 3.47Å; Y54-L72 HydrophobicContact CE1-CD2 3.82Å; Y54-F74 HydrophobicContact CE1-CE1 4.2Å; Y54-F74 HydrophobicContact CE1-CZ 4.03Å; Y54-F74 HydrophobicContact CE2-CE1 4.32Å; Y54-F74 HydrophobicContact CE2-CZ 4.39Å; Y54-F74 AromaticContact CZ-CE1 3.77Å; Y54-F74 AromaticContact CZ-CZ 3.95Å; Y54-L109 HydrophobicContact CD1-CD2 3.5Å; Y54-L109 VanDerWaalsContact CD1-CD2 3.5Å; Y54-L109 HydrophobicContact CE1-CD2 4.13Å; Y54-L109 HydrophobicContact CG-CD2 4.02Å
55F92Very high86.7Confident0 Ų067.1 Ų67.10%035%0.353CS..Hα-helixtrans-68.1-30177.2-71.3-55.5000112.4L34 L48 S52 F59 L72 F80 L109L34-F55 HydrophobicContact CD1-CE1 3.75Å; L34-F55 HydrophobicContact CD1-CE2 4.42Å; L34-F55 HydrophobicContact CD1-CZ 3.59Å; L34-F55 HydrophobicContact CD2-CE1 4.03Å; L48-F55 HydrophobicContact CB-CB 3.84Å; L48-F55 HydrophobicContact CB-CD2 3.89Å; L48-F55 HydrophobicContact CB-CG 3.91Å; L48-F55 HydrophobicContact CD1-CD1 4.49Å; L48-F55 HydrophobicContact CD1-CD2 4.44Å; L48-F55 HydrophobicContact CD1-CG 4.41Å; L48-F55 HydrophobicContact CD2-CD2 3.97Å; L48-F55 HydrophobicContact CD2-CE2 4.02Å; L48-F55 HydrophobicContact CG-CD2 4.33Å; S52-F55 PolarHBondContact O-N 2.88Å; S52-F55 WeakPolarHBondContact OG-CD2 3.37Å; S52-F55 PolarHBondContact OG-N 3.16Å; F55-F59 HydrophobicContact CB-CD2 4.23Å; F55-F59 HydrophobicContact CB-CE2 3.81Å; F55-F59 HydrophobicContact CB-CZ 4.48Å; F55-F59 HydrophobicContact CD1-CE2 4.14Å; F55-F59 AromaticContact CD1-CZ 3.95Å; F55-F59 HydrophobicContact CD1-CZ 3.95Å; F55-F59 HydrophobicContact CG-CE2 4.26Å; F55-F59 WeakPolarHBondContact O-CB 3.24Å; F55-F59 WeakPolarHBondContact O-CD2 3.44Å; F55-F59 WeakPolarHBondContact O-CG 3.03Å; F55-F59 PolarHBondContact O-N 3.12Å; F55-L72 HydrophobicContact CE1-CD1 4.04Å; F55-L72 HydrophobicContact CE1-CD2 4.31Å; F55-L72 HydrophobicContact CZ-CD1 3.81Å; F55-F80 HydrophobicContact CE2-CE2 4.33Å; F55-F80 HydrophobicContact CZ-CE2 4.05Å; F55-F80 HydrophobicContact CZ-CZ 4.23Å; F55-L109 HydrophobicContact CD2-CD2 4.33Å; F55-L109 HydrophobicContact CE2-CD1 4.28Å; F55-L109 HydrophobicContact CE2-CD2 3.7Å; F55-L109 HydrophobicContact CZ-CD2 3.89Å
56Q89.8Confident85.9Confident105 Ų10570.6 Ų70.649%0.49138%0.381SS..Hα-helixtrans-63-47.6173.3-168.9178.83.500112.1A49 S52 E53 Y54 T60A49-Q56 HydrophobicContact CB-CB 4.17Å; A49-Q56 HydrophobicContact CB-CG 4.41Å; S52-Q56 WeakPolarHBondContact O-CB 3.4Å; S52-Q56 PolarHBondContact O-N 2.99Å; E53-Q56 PolarHBondContact O-N 3.23Å; Y54-Q56 VanDerWaalsContact C-N 3.29Å; Y54-Q56 PolarHBondContact O-N 2.84Å; Q56-T60 WeakPolarHBondContact O-CB 3.15Å; Q56-T60 VanDerWaalsContact O-CG2 3.3Å; Q56-T60 WeakPolarHBondContact O-CG2 3.09Å; Q56-T60 PolarHBondContact O-N 2.79Å; Q56-T60 PolarHBondContact O-OG1 3.21Å
57T90.7Very high85.7Confident87 Ų8768.2 Ų68.253%0.53437%0.366SS..Hα-helixtrans-69.1-43.2177.751.50000111.7E53 Y54 F59 T60 N61E53-T57 PolarHBondContact O-N 3.07Å; E53-T57 PolarHBondContact O-OG1 3.15Å; E53-T57 VanDerWaalsContact O-OG1 3.1Å; Y54-T57 PolarHBondContact O-N 3.39Å; Y54-T57 PolarHBondContact O-OG1 3.05Å; Y54-T57 VanDerWaalsContact O-OG1 3.05Å; T57-F59 PolarHBondContact O-N 2.88Å; T57-T60 PolarHBondContact O-N 2.8Å; T57-T60 PolarHBondContact O-OG1 2.81Å; T57-N61 PolarHBondContact O-N 3.35Å
58L88.8Confident85.4Confident23 Ų2370.3 Ų70.312%0.1238%0.381CS..Hα-helixtrans-59.3-40.8178.7-176.9155.4000112.9Y54 N64 F70Y54-L58 HydrophobicContact CD1-CD1 4.48Å; Y54-L58 HydrophobicContact CE1-CD1 3.59Å; Y54-L58 WeakPolarHBondContact O-CB 3.24Å; Y54-L58 PolarHBondContact O-N 3.49Å; Y54-L58 WeakPolarHBondContact OH-CD1 3.47Å; L58-N64 VanDerWaalsContact O-CB 3.24Å; L58-N64 WeakPolarHBondContact O-CB 3.36Å; L58-N64 PolarHBondContact O-ND2 2.93Å; L58-F70 HydrophobicContact CD2-CD1 3.65Å; L58-F70 HydrophobicContact CD2-CD2 4.24Å; L58-F70 HydrophobicContact CD2-CE1 3.64Å; L58-F70 HydrophobicContact CD2-CE2 4.24Å; L58-F70 HydrophobicContact CD2-CG 3.95Å; L58-F70 HydrophobicContact CD2-CZ 3.93Å; L58-F70 HydrophobicContact CG-CD1 4.41Å
59F89.3Confident85.4Confident20 Ų2073.4 Ų73.49%0.08840%0.4CS..Hα-helixtrans-86.2-10178-58.3-41.1000114.9V32 K45 L48 A49 F55 T57 F70V32-F59 HydrophobicContact CG1-CZ 4.21Å; V32-F59 HydrophobicContact CG2-CE1 4.04Å; V32-F59 HydrophobicContact CG2-CZ 4.07Å; K45-F59 HydrophobicContact CB-CD2 3.8Å; K45-F59 HydrophobicContact CB-CE2 3.91Å; K45-F59 HydrophobicContact CB-CG 4.25Å; K45-F59 HydrophobicContact CB-CZ 4.43Å; K45-F59 HydrophobicContact CD-CD1 4.12Å; K45-F59 HydrophobicContact CD-CE1 4.45Å; K45-F59 HydrophobicContact CD-CG 4.24Å; K45-F59 HydrophobicContact CG-CD1 4.15Å; K45-F59 HydrophobicContact CG-CD2 4.09Å; K45-F59 HydrophobicContact CG-CE1 4.09Å; K45-F59 HydrophobicContact CG-CE2 4.02Å; K45-F59 HydrophobicContact CG-CG 4.19Å; K45-F59 HydrophobicContact CG-CZ 4.03Å; L48-F59 HydrophobicContact CB-CE2 3.92Å; L48-F59 HydrophobicContact CD1-CE2 4.06Å; L48-F59 HydrophobicContact CD1-CZ 4.04Å; A49-F59 HydrophobicContact CB-CD2 4.35Å; F55-F59 HydrophobicContact CB-CD2 4.23Å; F55-F59 HydrophobicContact CB-CE2 3.81Å; F55-F59 HydrophobicContact CB-CZ 4.48Å; F55-F59 HydrophobicContact CD1-CE2 4.14Å; F55-F59 AromaticContact CD1-CZ 3.95Å; F55-F59 HydrophobicContact CD1-CZ 3.95Å; F55-F59 HydrophobicContact CG-CE2 4.26Å; F55-F59 WeakPolarHBondContact O-CB 3.24Å; F55-F59 WeakPolarHBondContact O-CD2 3.44Å; F55-F59 WeakPolarHBondContact O-CG 3.03Å; F55-F59 PolarHBondContact O-N 3.12Å; T57-F59 PolarHBondContact O-N 2.88Å; F59-F70 AromaticContact CD1-CE2 3.89Å; F59-F70 HydrophobicContact CD1-CE2 3.89Å; F59-F70 HydrophobicContact CD1-CZ 4.03Å; F59-F70 AromaticContact CE1-CD2 3.81Å; F59-F70 HydrophobicContact CE1-CD2 3.81Å; F59-F70 AromaticContact CE1-CE2 3.5Å; F59-F70 HydrophobicContact CE1-CE2 3.5Å; F59-F70 VanDerWaalsContact CE1-CE2 3.5Å; F59-F70 HydrophobicContact CE1-CZ 4.06Å
60T84.6Confident85.4Confident99 Ų9972.9 Ų72.961%0.60739%0.394SS*.Hα-helixtrans-100.8-4177.352.90000113.8Q56 T57Q56-T60 WeakPolarHBondContact O-CB 3.15Å; Q56-T60 VanDerWaalsContact O-CG2 3.3Å; Q56-T60 WeakPolarHBondContact O-CG2 3.09Å; Q56-T60 PolarHBondContact O-N 2.79Å; Q56-T60 PolarHBondContact O-OG1 3.21Å; T57-T60 PolarHBondContact O-N 2.8Å; T57-T60 PolarHBondContact O-OG1 2.81Å
61N84.9Confident85.5Confident63 Ų6374.4 Ų74.434%0.33739%0.385SS..SBendtrans-68.2129163.1-174.88.2000110T57 E63 N64 E65T57-N61 PolarHBondContact O-N 3.35Å; N61-E63 PolarHBondContact ND2-OE2 2.93Å; N61-E63 PolarHBondContact O-N 3.12Å; N61-E63 PolarHBondContact OD1-N 3.43Å; N61-N64 PolarHBondContact O-N 3.26Å; N61-E65 PolarHBondContact O-N 3.24Å
62K74Confident85.7Confident170 Ų17073.1 Ų73.174%0.73938%0.376SS*.G310 helixtrans-57.2-34-178.4-67.9-174175.1-176.10113.1N64 E65K62-N64 PolarHBondContact O-N 3.42Å; K62-E65 PolarHBondContact O-N 2.89Å
63E76.6Confident85.4Confident151 Ų15178.9 Ų78.971%0.70641%0.407SS*.G310 helixtrans-61.4-30177.9-60.7168.515000111.6N61N61-E63 PolarHBondContact ND2-OE2 2.93Å; N61-E63 PolarHBondContact O-N 3.12Å; N61-E63 PolarHBondContact OD1-N 3.43Å
64N79.4Confident85.3Confident32 Ų3276.8 Ų76.817%0.17140%0.396CS..G310 helixtrans-99.5-5.7-173-66.1-13.3000113.9L58 N61 K62 S66 Q67 F70L58-N64 VanDerWaalsContact O-CB 3.24Å; L58-N64 WeakPolarHBondContact O-CB 3.36Å; L58-N64 PolarHBondContact O-ND2 2.93Å; N61-N64 PolarHBondContact O-N 3.26Å; K62-N64 PolarHBondContact O-N 3.42Å; N64-S66 VanDerWaalsContact C-N 3.3Å; N64-S66 PolarHBondContact O-N 2.8Å; N64-Q67 PolarHBondContact O-N 3.25Å; N64-F70 HydrophobicContact CB-CE1 3.89Å; N64-F70 HydrophobicContact CB-CZ 4.08Å
65E73.8Confident85.1Confident126 Ų12674.3 Ų74.359%0.58939%0.389SS*.THydrogen-bonded Turntrans-54.4-45.4-175.4-76.5178.7-168.700111.9K45 N61 K62K45-E65 PolarHBondContact NZ-O 2.87Å; N61-E65 PolarHBondContact O-N 3.24Å; K62-E65 PolarHBondContact O-N 2.89Å
66S73.3Confident84.9Confident104 Ų10480.8 Ų80.873%0.72742%0.419SS*.THydrogen-bonded Turntrans-83.4-9.3179.560.40000115.2N64N64-S66 VanDerWaalsContact C-N 3.3Å; N64-S66 PolarHBondContact O-N 2.8Å
67Q84.6Confident84.9Confident81 Ų8176.8 Ų76.838%0.37940%0.402SS..  trans-82.2130.4-176.9-176.6167.7-8.600110.5K45 N64 V69 F70K45-Q67 WeakPolarHBondContact CE-O 3.46Å; K45-Q67 PolarHBondContact NZ-O 3.35Å; N64-Q67 PolarHBondContact O-N 3.25Å; Q67-V69 VanDerWaalsContact CG-O 3.26Å; Q67-V69 WeakPolarHBondContact CG-O 3.23Å; Q67-V69 PolarHBondContact NE2-O 2.96Å; Q67-F70 HydrophobicContact CB-CE1 3.86Å; Q67-F70 HydrophobicContact CB-CE2 4.3Å; Q67-F70 HydrophobicContact CB-CZ 3.58Å; Q67-F70 VanDerWaalsContact CD-CE1 3.47Å; Q67-F70 HydrophobicContact CG-CD1 4.07Å; Q67-F70 HydrophobicContact CG-CE1 3.59Å; Q67-F70 HydrophobicContact CG-CE2 4.08Å; Q67-F70 HydrophobicContact CG-CZ 3.61Å; Q67-F70 VanDerWaalsContact O-CE2 3.24Å; Q67-F70 WeakPolarHBondContact O-CE2 3.2Å; Q67-F70 WeakPolarHBondContact O-CZ 3.13Å
68S84.4Confident84.8Confident66 Ų6677.9 Ų77.946%0.46241%0.405SS..  trans-115.2-1.5-178.9580000113.6V32 V33V32-S68 CarbonylContact C-O 3.49Å; V32-S68 WeakPolarHBondContact CA-O 3.2Å; V33-S68 PolarHBondContact N-O 3.39Å
69V89.6Confident84.9Confident65 Ų6577.1 Ų77.139%0.39440%0.402SS..EExtended strand (participates in β ladder)trans-130.9121.9178-175.10000108.2V33 I35 Q67V33-V69 HydrophobicContact CB-CG2 4.4Å; V33-V69 VanDerWaalsContact O-CA 3.32Å; V33-V69 WeakPolarHBondContact O-CA 3.24Å; I35-V69 HydrophobicContact CD1-CG1 3.6Å; I35-V69 HydrophobicContact CG1-CG1 3.97Å; Q67-V69 VanDerWaalsContact CG-O 3.26Å; Q67-V69 WeakPolarHBondContact CG-O 3.23Å; Q67-V69 PolarHBondContact NE2-O 2.96Å
70F90.2Very high85Confident12 Ų1276.2 Ų76.25%0.05340%0.398CS..EExtended strand (participates in β ladder)trans-126.9144.1177.1-58.8-91.7000110.2V32 V33 L34 I35 L58 F59 N64 Q67V32-F70 HydrophobicContact CG2-CD2 3.65Å; V32-F70 HydrophobicContact CG2-CE2 3.96Å; V33-F70 PolarHBondContact O-N 2.89Å; L34-F70 CarbonylContact C-O 3.51Å; L34-F70 WeakPolarHBondContact CA-O 3.17Å; L34-F70 HydrophobicContact CD2-CB 3.94Å; L34-F70 HydrophobicContact CD2-CD2 4.4Å; I35-F70 PolarHBondContact N-O 3.01Å; L58-F70 HydrophobicContact CD2-CD1 3.65Å; L58-F70 HydrophobicContact CD2-CD2 4.24Å; L58-F70 HydrophobicContact CD2-CE1 3.64Å; L58-F70 HydrophobicContact CD2-CE2 4.24Å; L58-F70 HydrophobicContact CD2-CG 3.95Å; L58-F70 HydrophobicContact CD2-CZ 3.93Å; L58-F70 HydrophobicContact CG-CD1 4.41Å; F59-F70 AromaticContact CD1-CE2 3.89Å; F59-F70 HydrophobicContact CD1-CE2 3.89Å; F59-F70 HydrophobicContact CD1-CZ 4.03Å; F59-F70 AromaticContact CE1-CD2 3.81Å; F59-F70 HydrophobicContact CE1-CD2 3.81Å; F59-F70 AromaticContact CE1-CE2 3.5Å; F59-F70 HydrophobicContact CE1-CE2 3.5Å; F59-F70 VanDerWaalsContact CE1-CE2 3.5Å; F59-F70 HydrophobicContact CE1-CZ 4.06Å; N64-F70 HydrophobicContact CB-CE1 3.89Å; N64-F70 HydrophobicContact CB-CZ 4.08Å; Q67-F70 HydrophobicContact CB-CE1 3.86Å; Q67-F70 HydrophobicContact CB-CE2 4.3Å; Q67-F70 HydrophobicContact CB-CZ 3.58Å; Q67-F70 VanDerWaalsContact CD-CE1 3.47Å; Q67-F70 HydrophobicContact CG-CD1 4.07Å; Q67-F70 HydrophobicContact CG-CE1 3.59Å; Q67-F70 HydrophobicContact CG-CE2 4.08Å; Q67-F70 HydrophobicContact CG-CZ 3.61Å; Q67-F70 VanDerWaalsContact O-CE2 3.24Å; Q67-F70 WeakPolarHBondContact O-CE2 3.2Å; Q67-F70 WeakPolarHBondContact O-CZ 3.13Å
71Q89.8Confident85.3Confident122 Ų12274 Ų7457%0.5738%0.382SS*.EExtended strand (participates in β ladder)trans-103.6140.5177.5-173.4169.6-27.700109.4I35 D73I35-Q71 WeakPolarHBondContact O-CA 3.4Å; Q71-D73 WeakPolarHBondContact CG-OD1 3.45Å; Q71-D73 PolarHBondContact NE2-OD1 2.9Å
72L89.9Confident85.6Confident1 Ų173 Ų731%0.00538%0.377CS..  trans-129.190.6-177.4-54173.2000108.9L34 I35 V36 Y54 F55 F74 F80L34-L72 HydrophobicContact CB-CD1 4.23Å; L34-L72 HydrophobicContact CD1-CD1 4.14Å; L34-L72 HydrophobicContact CD2-CD1 4.35Å; L34-L72 HydrophobicContact CG-CD1 4.48Å; I35-L72 PolarHBondContact O-N 2.94Å; V36-L72 HydrophobicContact CG2-CB 4.26Å; V36-L72 HydrophobicContact CG2-CD1 4.18Å; Y54-L72 HydrophobicContact CE1-CD2 3.82Å; F55-L72 HydrophobicContact CE1-CD1 4.04Å; F55-L72 HydrophobicContact CE1-CD2 4.31Å; F55-L72 HydrophobicContact CZ-CD1 3.81Å; L72-F74 VanDerWaalsContact C-N 3.28Å; L72-F74 HydrophobicContact CB-CD1 4.46Å; L72-F74 HydrophobicContact CB-CE1 4.05Å; L72-F74 HydrophobicContact CD2-CE1 3.84Å; L72-F74 HydrophobicContact CD2-CZ 4.32Å; L72-F74 HydrophobicContact CG-CE1 4.5Å; L72-F74 PolarHBondContact O-N 3.43Å; L72-F80 HydrophobicContact CD1-CE2 3.99Å; L72-F80 HydrophobicContact CD1-CZ 4.24Å
73D86.4Confident86.3Confident124 Ų12464.9 Ų64.966%0.66334%0.341SS*.THydrogen-bonded Turntrans-842-173.9-53.3-69000114.2Q71Q71-D73 WeakPolarHBondContact CG-OD1 3.45Å; Q71-D73 PolarHBondContact NE2-OD1 2.9Å
74F87.4Confident87Confident89 Ų8957.7 Ų57.739%0.3931%0.308SS..THydrogen-bonded Turntrans-100.49.7-174.865.4-92.4000114Y54 L72 L105 L109Y54-F74 HydrophobicContact CE1-CE1 4.2Å; Y54-F74 HydrophobicContact CE1-CZ 4.03Å; Y54-F74 HydrophobicContact CE2-CE1 4.32Å; Y54-F74 HydrophobicContact CE2-CZ 4.39Å; Y54-F74 AromaticContact CZ-CE1 3.77Å; Y54-F74 AromaticContact CZ-CZ 3.95Å; L72-F74 VanDerWaalsContact C-N 3.28Å; L72-F74 HydrophobicContact CB-CD1 4.46Å; L72-F74 HydrophobicContact CB-CE1 4.05Å; L72-F74 HydrophobicContact CD2-CE1 3.84Å; L72-F74 HydrophobicContact CD2-CZ 4.32Å; L72-F74 HydrophobicContact CG-CE1 4.5Å; L72-F74 PolarHBondContact O-N 3.43Å; F74-L105 HydrophobicContact CD2-CD1 4.39Å; F74-L105 HydrophobicContact CE2-CD1 3.87Å; F74-L109 HydrophobicContact CE2-CD2 4.21Å; F74-L109 HydrophobicContact CZ-CD2 3.9Å
75C87.6Confident87.4Confident21 Ų2158.7 Ų58.714%0.14231%0.313CS..SBendtrans-148.5145.7-173.358.40000114.6V36 L105V36-C75 WeakPolarHBondContact CG1-O 3.23Å; V36-C75 VanDerWaalsContact CG1-SG 3.56Å; C75-L105 HydrophobicContact CB-CD1 3.47Å; C75-L105 VanDerWaalsContact CB-CD1 3.47Å; C75-L105 HydrophobicContact CB-CD2 4.09Å; C75-L105 HydrophobicContact CB-CG 4.35Å
76E88.8Confident88.1Confident135 Ų13553 Ų5363%0.63129%0.286SS*.  trans-72139.4172.7-65.7-59.2152.500110.9D78 A79 F80E76-D78 VanDerWaalsContact C-N 3.33Å; E76-D78 PolarHBondContact O-N 3.07Å; E76-A79 HydrophobicContact CB-CB 4.12Å; E76-A79 PolarHBondContact O-N 3.21Å; E76-F80 WeakPolarHBondContact O-CB 3.31Å; E76-F80 PolarHBondContact O-N 2.82Å
77P89.4Confident88.9Confident22 Ų2248.1 Ų48.114%0.14325%0.252CS..Hα-helixtrans-64.2-36.7-176.525.8-34.2000112.6V36 Q39 F41 F80 D81V36-P77 HydrophobicContact CB-CB 4.46Å; V36-P77 HydrophobicContact CG1-CB 4.22Å; Q39-P77 HydrophobicContact CB-CB 3.99Å; Q39-P77 HydrophobicContact CG-CB 3.89Å; Q39-P77 HydrophobicContact CG-CG 4.4Å; F41-P77 HydrophobicContact CE2-CB 4.28Å; F41-P77 HydrophobicContact CZ-CB 4.34Å; P77-F80 CarbonylContact O-C 3.32Å; P77-F80 PolarHBondContact O-N 3.35Å; P77-D81 PolarHBondContact O-N 2.69Å
78D88.1Confident89Confident110 Ų11044.2 Ų44.259%0.58823%0.234SC*.Hα-helixtrans-68.8-37178.4-65.1-10000111.8E76 F80 N82E76-D78 VanDerWaalsContact C-N 3.33Å; E76-D78 PolarHBondContact O-N 3.07Å; D78-F80 VanDerWaalsContact C-N 3.33Å; D78-N82 PolarHBondContact O-N 3.33Å; D78-N82 PolarHBondContact O-ND2 2.86Å
79A90.3Very high89Confident6 Ų642.4 Ų42.45%0.0522%0.221CC..Hα-helixtrans-67-38.5171.700000110.6E76 N82 V83 A101 V102 L105E76-A79 HydrophobicContact CB-CB 4.12Å; E76-A79 PolarHBondContact O-N 3.21Å; A79-N82 PolarHBondContact O-N 2.89Å; A79-V83 WeakPolarHBondContact O-CG2 3.49Å; A79-V83 PolarHBondContact O-N 2.86Å; A79-V83 VanDerWaalsContact O-N 3.12Å; A79-A101 HydrophobicContact CB-CB 4.1Å; A79-V102 HydrophobicContact CB-CG2 4.1Å; A79-L105 HydrophobicContact CB-CD2 4.05Å
80F92.6Very high88.6Confident1 Ų139.3 Ų39.30%0.00420%0.202CC..Hα-helixtrans-67.8-43.4178.4-171.8-98.2000113.4L34 V36 F41 F55 L72 E76 P77 D78 N82 V83 L84 L105 L109L34-F80 HydrophobicContact CB-CE1 4.49Å; L34-F80 HydrophobicContact CD1-CE1 4.12Å; L34-F80 HydrophobicContact CD1-CE2 4.46Å; L34-F80 HydrophobicContact CD1-CZ 3.52Å; V36-F80 HydrophobicContact CG1-CB 4.18Å; V36-F80 HydrophobicContact CG2-CB 4.32Å; V36-F80 HydrophobicContact CG2-CD1 3.74Å; V36-F80 HydrophobicContact CG2-CD2 4.42Å; V36-F80 HydrophobicContact CG2-CE1 4.19Å; V36-F80 HydrophobicContact CG2-CG 3.88Å; F41-F80 HydrophobicContact CB-CD1 4.45Å; F41-F80 HydrophobicContact CB-CE1 3.96Å; F41-F80 HydrophobicContact CD1-CD1 4.3Å; F41-F80 HydrophobicContact CD1-CE1 4.49Å; F41-F80 AromaticContact CD2-CD1 3.64Å; F41-F80 HydrophobicContact CD2-CD1 3.64Å; F41-F80 AromaticContact CD2-CE1 3.95Å; F41-F80 HydrophobicContact CD2-CE1 3.95Å; F41-F80 AromaticContact CE2-CD1 3.9Å; F41-F80 HydrophobicContact CE2-CD1 3.9Å; F41-F80 AromaticContact CG-CD1 3.85Å; F41-F80 HydrophobicContact CG-CD1 3.85Å; F41-F80 AromaticContact CG-CE1 3.86Å; F41-F80 HydrophobicContact CG-CE1 3.86Å; F41-F80 HydrophobicContact CZ-CD1 4.34Å; F55-F80 HydrophobicContact CE2-CE2 4.33Å; F55-F80 HydrophobicContact CZ-CE2 4.05Å; F55-F80 HydrophobicContact CZ-CZ 4.23Å; L72-F80 HydrophobicContact CD1-CE2 3.99Å; L72-F80 HydrophobicContact CD1-CZ 4.24Å; E76-F80 WeakPolarHBondContact O-CB 3.31Å; E76-F80 PolarHBondContact O-N 2.82Å; P77-F80 CarbonylContact O-C 3.32Å; P77-F80 PolarHBondContact O-N 3.35Å; D78-F80 VanDerWaalsContact C-N 3.33Å; F80-N82 VanDerWaalsContact C-N 3.31Å; F80-N82 PolarHBondContact O-N 3.39Å; F80-V83 PolarHBondContact O-N 3.14Å; F80-V83 VanDerWaalsContact O-N 3.16Å; F80-L84 HydrophobicContact CE1-CB 4.25Å; F80-L84 HydrophobicContact CE1-CD2 4Å; F80-L84 WeakPolarHBondContact O-CB 3.26Å; F80-L84 PolarHBondContact O-N 3.41Å; F80-L105 HydrophobicContact CB-CD2 4.14Å; F80-L105 HydrophobicContact CD2-CD2 4.23Å; F80-L109 HydrophobicContact CE2-CD1 4.27Å
81D90.7Very high88.3Confident52 Ų5240.3 Ų40.328%0.27821%0.211SC..Hα-helixtrans-64.6-37176.3-167.253.5000111.7R24 F41 P77 V83 L84 N85R24-D81 IonicContact NH1-OD1 2.67Å; F41-D81 HydrophobicContact CE1-CB 3.63Å; F41-D81 HydrophobicContact CZ-CB 4.09Å; P77-D81 PolarHBondContact O-N 2.69Å; D81-V83 VanDerWaalsContact C-N 3.35Å; D81-V83 PolarHBondContact O-N 3.24Å; D81-L84 PolarHBondContact O-N 3.29Å; D81-N85 VanDerWaalsContact CG-ND2 3.3Å; D81-N85 VanDerWaalsContact O-CB 3.23Å; D81-N85 WeakPolarHBondContact O-CB 3.49Å; D81-N85 PolarHBondContact O-N 2.62Å; D81-N85 PolarHBondContact O-ND2 2.94Å; D81-N85 PolarHBondContact OD2-ND2 3.44Å
82N89.6Confident88.1Confident42 Ų4234.6 Ų34.623%0.22518%0.184CC..Hα-helixtrans-58.3-45.1171.9-86.9-76.7000112.2D78 A79 F80 Y86 L92 F93 V102D78-N82 PolarHBondContact O-N 3.33Å; D78-N82 PolarHBondContact O-ND2 2.86Å; A79-N82 PolarHBondContact O-N 2.89Å; F80-N82 VanDerWaalsContact C-N 3.31Å; F80-N82 PolarHBondContact O-N 3.39Å; N82-Y86 PolarHBondContact O-N 2.79Å; N82-Y86 VanDerWaalsContact O-N 3.1Å; N82-L92 HydrophobicContact CB-CD1 4.14Å; N82-L92 VanDerWaalsContact O-CD1 3.31Å; N82-L92 WeakPolarHBondContact O-CD1 3.43Å; N82-F93 PolarHBondContact OD1-O 3.48Å; N82-F93 VanDerWaalsContact OD1-O 3.09Å; N82-V102 HydrophobicContact CB-CG2 4.08Å
83V90.8Very high87.9Confident0 Ų039.7 Ų39.70%021%0.207CC..Hα-helixtrans-65.7-44.3175.3172.10000112A79 F80 D81 Y86 I87 V102 L105 L109 I111 L114A79-V83 WeakPolarHBondContact O-CG2 3.49Å; A79-V83 PolarHBondContact O-N 2.86Å; A79-V83 VanDerWaalsContact O-N 3.12Å; F80-V83 PolarHBondContact O-N 3.14Å; F80-V83 VanDerWaalsContact O-N 3.16Å; D81-V83 VanDerWaalsContact C-N 3.35Å; D81-V83 PolarHBondContact O-N 3.24Å; V83-Y86 WeakPolarHBondContact O-CB 3.39Å; V83-Y86 PolarHBondContact O-N 2.93Å; V83-I87 HydrophobicContact CG1-CD1 4.14Å; V83-I87 WeakPolarHBondContact O-CG1 3.45Å; V83-I87 PolarHBondContact O-N 3.07Å; V83-V102 HydrophobicContact CG2-CG1 3.68Å; V83-L105 HydrophobicContact CB-CD2 4.34Å; V83-L105 HydrophobicContact CG2-CD2 3.8Å; V83-L105 HydrophobicContact CG2-CG 4.09Å; V83-L109 HydrophobicContact CG1-CD1 4Å; V83-I111 HydrophobicContact CG1-CD1 3.56Å; V83-L114 HydrophobicContact CB-CD1 4.35Å; V83-L114 HydrophobicContact CG1-CD1 3.86Å; V83-L114 HydrophobicContact CG2-CD1 3.79Å
84L90.4Very high87.8Confident0 Ų033.8 Ų33.80%018%0.175CC..Hα-helixtrans-65.9-43.5-178.9-174.162.8000111.3R24 F41 A43 L48 F80 D81 Y86 I87 Y88R24-L84 VanDerWaalsContact NH1-CD2 3.29Å; F41-L84 HydrophobicContact CB-CD2 3.8Å; F41-L84 HydrophobicContact CD1-CD2 3.83Å; F41-L84 HydrophobicContact CG-CD2 4.12Å; A43-L84 HydrophobicContact CB-CD1 4.26Å; L48-L84 HydrophobicContact CD2-CD1 3.93Å; F80-L84 HydrophobicContact CE1-CB 4.25Å; F80-L84 HydrophobicContact CE1-CD2 4Å; F80-L84 WeakPolarHBondContact O-CB 3.26Å; F80-L84 PolarHBondContact O-N 3.41Å; D81-L84 PolarHBondContact O-N 3.29Å; L84-Y86 VanDerWaalsContact C-N 3.33Å; L84-Y86 PolarHBondContact O-N 3.07Å; L84-I87 WeakPolarHBondContact O-CB 3.45Å; L84-I87 PolarHBondContact O-N 2.88Å; L84-Y88 HydrophobicContact CD1-CD2 3.98Å; L84-Y88 HydrophobicContact CD1-CE2 3.79Å; L84-Y88 HydrophobicContact CG-CD2 4.36Å; L84-Y88 WeakPolarHBondContact O-CD2 3.34Å; L84-Y88 PolarHBondContact O-N 3.42Å
85N88.3Confident87.7Confident53 Ų5335.4 Ų35.428%0.28318%0.184SC..Hα-helixtrans-58.6-45.1172.6-73.2-36.1000110.8R24 D81 I87 Y88 S89R24-N85 PolarHBondContact NH2-OD1 3.32Å; D81-N85 VanDerWaalsContact CG-ND2 3.3Å; D81-N85 VanDerWaalsContact O-CB 3.23Å; D81-N85 WeakPolarHBondContact O-CB 3.49Å; D81-N85 PolarHBondContact O-N 2.62Å; D81-N85 PolarHBondContact O-ND2 2.94Å; D81-N85 PolarHBondContact OD2-ND2 3.44Å; N85-I87 PolarHBondContact O-N 3.05Å; N85-Y88 CarbonylContact O-C 3.55Å; N85-Y88 PolarHBondContact O-N 3.01Å; N85-S89 VanDerWaalsContact O-CB 3.26Å; N85-S89 WeakPolarHBondContact O-CB 3.37Å; N85-S89 PolarHBondContact O-N 3.44Å; N85-S89 PolarHBondContact O-OG 3.43Å
86Y88.8Confident87.4Confident6 Ų641.5 Ų41.52%0.02421%0.208CC..Hα-helixtrans-58.9-40.6174.7164.8-99.2000113.7N9 N82 V83 L84 Y88 S89 S90 L92 I111 F113 L114N9-Y86 HydrophobicContact CB-CE2 3.98Å; N9-Y86 WeakPolarHBondContact CB-OH 3.43Å; N9-Y86 PolarHBondContact ND2-OH 3.49Å; N82-Y86 PolarHBondContact O-N 2.79Å; N82-Y86 VanDerWaalsContact O-N 3.1Å; V83-Y86 WeakPolarHBondContact O-CB 3.39Å; V83-Y86 PolarHBondContact O-N 2.93Å; L84-Y86 VanDerWaalsContact C-N 3.33Å; L84-Y86 PolarHBondContact O-N 3.07Å; Y86-Y88 PolarHBondContact O-N 3.03Å; Y86-S89 PolarHBondContact O-N 3.46Å; Y86-S90 WeakPolarHBondContact O-CA 3.39Å; Y86-S90 PolarHBondContact O-N 2.8Å; Y86-L92 HydrophobicContact CD2-CB 3.91Å; Y86-L92 HydrophobicContact CD2-CD2 4.32Å; Y86-L92 HydrophobicContact CG-CB 4.29Å; Y86-L92 HydrophobicContact CG-CD2 4.2Å; Y86-I111 HydrophobicContact CE1-CG2 4.19Å; Y86-F113 HydrophobicContact CE1-CD1 4.42Å; Y86-F113 AromaticContact CE2-CD1 3.9Å; Y86-F113 HydrophobicContact CE2-CD1 3.9Å; Y86-F113 HydrophobicContact CE2-CE1 4.06Å; Y86-F113 HydrophobicContact CE2-CG 4.48Å; Y86-F113 AromaticContact CZ-CD1 3.65Å; Y86-F113 AromaticContact CZ-CG 3.93Å; Y86-F113 VanDerWaalsContact OH-CB 3.26Å; Y86-F113 WeakPolarHBondContact OH-CB 3.36Å; Y86-F113 WeakPolarHBondContact OH-CD1 3.38Å; Y86-F113 WeakPolarHBondContact OH-CG 3.39Å; Y86-L114 HydrophobicContact CD1-CD1 4.18Å; Y86-L114 HydrophobicContact CD1-CD2 4Å; Y86-L114 HydrophobicContact CD1-CG 4.26Å; Y86-L114 HydrophobicContact CE1-CD1 4.49Å; Y86-L114 HydrophobicContact CE1-CD2 4.14Å; Y86-L114 HydrophobicContact CE1-CG 4.21Å; Y86-L114 HydrophobicContact CG-CD2 4.36Å
87I88.4Confident87Confident2 Ų238.3 Ų38.31%0.0121%0.212CC..Hα-helixtrans-57.8-37.8174.7-71167.5000110.7H12 V47 L48 S51 V83 L84 N85 I111H12-I87 PolarHBondContact CE1-O 2.88Å; V47-I87 HydrophobicContact CG1-CG2 3.81Å; L48-I87 HydrophobicContact CD2-CD1 4.06Å; S51-I87 WeakPolarHBondContact OG-CG2 3.45Å; V83-I87 HydrophobicContact CG1-CD1 4.14Å; V83-I87 WeakPolarHBondContact O-CG1 3.45Å; V83-I87 PolarHBondContact O-N 3.07Å; L84-I87 WeakPolarHBondContact O-CB 3.45Å; L84-I87 PolarHBondContact O-N 2.88Å; N85-I87 PolarHBondContact O-N 3.05Å; I87-I111 HydrophobicContact CD1-CD1 4.05Å
88Y88.1Confident86.8Confident0 Ų039.1 Ų39.10%022%0.218CC..Hα-helixtrans-95.9-12.2-176.3-80.8-81.5000115.5L17 L20 N21 R24 H44 V47 L84 N85 Y86L17-Y88 CarbonylContact C-O 3.36Å; L17-Y88 VanDerWaalsContact C-O 3.23Å; L17-Y88 WeakPolarHBondContact CB-O 3.41Å; L17-Y88 VanDerWaalsContact O-O 3.04Å; L20-Y88 HydrophobicContact CB-CD1 4.1Å; L20-Y88 HydrophobicContact CB-CE1 3.98Å; N21-Y88 HydrophobicContact CB-CD1 4.22Å; N21-Y88 HydrophobicContact CB-CG 4.42Å; N21-Y88 WeakPolarHBondContact OD1-CB 3.46Å; R24-Y88 HydrophobicContact CB-CE1 4.32Å; H44-Y88 WeakPolarHBondContact CB-OH 3.49Å; H44-Y88 PolarHBondContact N-OH 2.81Å; H44-Y88 AromaticContact ND1-CE1 3.87Å; H44-Y88 AromaticContact ND1-CZ 3.77Å; H44-Y88 PolarHBondContact ND1-OH 3.26Å; V47-Y88 HydrophobicContact CB-CE1 4.35Å; V47-Y88 HydrophobicContact CG1-CD1 4.5Å; V47-Y88 HydrophobicContact CG1-CE1 3.91Å; V47-Y88 HydrophobicContact CG1-CE2 4.25Å; V47-Y88 HydrophobicContact CG2-CE1 4.35Å; L84-Y88 HydrophobicContact CD1-CD2 3.98Å; L84-Y88 HydrophobicContact CD1-CE2 3.79Å; L84-Y88 HydrophobicContact CG-CD2 4.36Å; L84-Y88 WeakPolarHBondContact O-CD2 3.34Å; L84-Y88 PolarHBondContact O-N 3.42Å; N85-Y88 CarbonylContact O-C 3.55Å; N85-Y88 PolarHBondContact O-N 3.01Å; Y86-Y88 PolarHBondContact O-N 3.03Å
89S83.4Confident86.7Confident27 Ų2734.9 Ų34.919%0.18920%0.195CC..Hα-helixtrans-114.2-26.3-178.8690000113.8N85 Y86 S91N85-S89 VanDerWaalsContact O-CB 3.26Å; N85-S89 WeakPolarHBondContact O-CB 3.37Å; N85-S89 PolarHBondContact O-N 3.44Å; N85-S89 PolarHBondContact O-OG 3.43Å; Y86-S89 PolarHBondContact O-N 3.46Å; S89-S91 WeakPolarHBondContact CB-OG 3.37Å; S89-S91 PolarHBondContact O-N 2.92Å; S89-S91 PolarHBondContact OG-N 3.5Å; S89-S91 PolarHBondContact OG-O 3.09Å; S89-S91 PolarHBondContact OG-OG 3.1Å
90S81.9Confident86.5Confident0 Ų037.3 Ų37.30%022%0.215CC..SBendtrans66.30.9-161.7-38.90000115.8I8 N9 H12 L17 Y86I8-S90 WeakPolarHBondContact CA-O 3.38Å; N9-S90 PolarHBondContact N-O 2.85Å; H12-S90 WeakPolarHBondContact CB-OG 3.45Å; H12-S90 PolarHBondContact ND1-OG 3.39Å; L17-S90 WeakPolarHBondContact CD1-OG 3.28Å; Y86-S90 WeakPolarHBondContact O-CA 3.39Å; Y86-S90 PolarHBondContact O-N 2.8Å
91S83.6Confident86.3Confident34 Ų3439 Ų3924%0.23823%0.229CC..EExtended strand (participates in β ladder)trans-124.7135.6-178.753.60000111.5Y7 S89Y7-S91 CarbonylContact O-C 3.58Å; Y7-S91 WeakPolarHBondContact O-CA 3.4Å; S89-S91 WeakPolarHBondContact CB-OG 3.37Å; S89-S91 PolarHBondContact O-N 2.92Å; S89-S91 PolarHBondContact OG-N 3.5Å; S89-S91 PolarHBondContact OG-O 3.09Å; S89-S91 PolarHBondContact OG-OG 3.1Å
92L86.6Confident86.2Confident2 Ų236.5 Ų36.51%0.0122%0.216CC..EExtended strand (participates in β ladder)trans-129.9120.5-170.5-178.649.7000109H6 Y7 N82 Y86 I94 V102 L114 I117H6-L92 CarbonylContact C-O 3.54Å; H6-L92 WeakPolarHBondContact CA-O 3.11Å; Y7-L92 PolarHBondContact N-O 2.8Å; Y7-L92 PolarHBondContact O-N 3.27Å; N82-L92 HydrophobicContact CB-CD1 4.14Å; N82-L92 VanDerWaalsContact O-CD1 3.31Å; N82-L92 WeakPolarHBondContact O-CD1 3.43Å; Y86-L92 HydrophobicContact CD2-CB 3.91Å; Y86-L92 HydrophobicContact CD2-CD2 4.32Å; Y86-L92 HydrophobicContact CG-CB 4.29Å; Y86-L92 HydrophobicContact CG-CD2 4.2Å; L92-I94 HydrophobicContact CD1-CD1 3.65Å; L92-I94 HydrophobicContact CD1-CG1 3.65Å; L92-I94 HydrophobicContact CD2-CD1 3.64Å; L92-I94 HydrophobicContact CD2-CG1 4.49Å; L92-I94 HydrophobicContact CG-CD1 3.49Å; L92-I94 VanDerWaalsContact CG-CD1 3.49Å; L92-I94 HydrophobicContact CG-CG1 3.8Å; L92-V102 HydrophobicContact CD2-CG1 4.34Å; L92-L114 HydrophobicContact CD2-CD2 3.32Å; L92-I117 HydrophobicContact CD2-CD1 3.56Å; L92-I117 HydrophobicContact CG-CD1 4.45Å
93F84.2Confident86.2Confident107 Ų10737.4 Ų37.447%0.46922%0.219SC..EExtended strand (participates in β ladder)trans-112.7105.5179.6-66-89.5000108L5 H6 N82L5-F93 WeakPolarHBondContact O-CA 3.37Å; H6-F93 HydrophobicContact CB-CD1 4Å; H6-F93 HydrophobicContact CB-CE1 3.89Å; H6-F93 AromaticContact CD2-CD1 3.82Å; H6-F93 AromaticContact CD2-CE1 3.39Å; H6-F93 WeakPolarHBondContact CD2-CE1 3.43Å; H6-F93 AromaticContact CD2-CE2 3.79Å; H6-F93 AromaticContact CD2-CZ 3.37Å; H6-F93 WeakPolarHBondContact CD2-CZ 3.38Å; H6-F93 AromaticContact CE1-CE1 3.97Å; H6-F93 AromaticContact CE1-CZ 3.67Å; H6-F93 AromaticContact CG-CD1 3.96Å; H6-F93 AromaticContact CG-CE1 3.46Å; H6-F93 VanDerWaalsContact CG-CE1 3.46Å; H6-F93 AromaticContact CG-CZ 3.85Å; H6-F93 AromaticContact ND1-CE1 3.83Å; H6-F93 AromaticContact NE2-CE1 3.76Å; H6-F93 AromaticContact NE2-CE2 3.73Å; H6-F93 AromaticContact NE2-CZ 3.28Å; H6-F93 VanDerWaalsContact NE2-CZ 3.28Å; H6-F93 WeakPolarHBondContact NE2-CZ 3.19Å; N82-F93 PolarHBondContact OD1-O 3.48Å; N82-F93 VanDerWaalsContact OD1-O 3.09Å
94I85.4Confident86.1Confident1 Ų143.9 Ų43.91%0.00525%0.249CC..EExtended strand (participates in β ladder)trans-122.2139.6-172.3-80.4172.9000110.2L4 L5 L92 L99 V102 I117L4-I94 CarbonylContact C-O 3.59Å; L4-I94 WeakPolarHBondContact CA-O 3.49Å; L5-I94 PolarHBondContact N-O 2.9Å; L5-I94 PolarHBondContact O-N 2.58Å; L92-I94 HydrophobicContact CD1-CD1 3.65Å; L92-I94 HydrophobicContact CD1-CG1 3.65Å; L92-I94 HydrophobicContact CD2-CD1 3.64Å; L92-I94 HydrophobicContact CD2-CG1 4.49Å; L92-I94 HydrophobicContact CG-CD1 3.49Å; L92-I94 VanDerWaalsContact CG-CD1 3.49Å; L92-I94 HydrophobicContact CG-CG1 3.8Å; I94-L99 HydrophobicContact CB-CD1 4.45Å; I94-L99 HydrophobicContact CD1-CD1 4.17Å; I94-L99 HydrophobicContact CG2-CB 3.68Å; I94-L99 HydrophobicContact CG2-CD1 3.73Å; I94-L99 HydrophobicContact CG2-CG 4.32Å; I94-V102 HydrophobicContact CD1-CB 3.72Å; I94-V102 HydrophobicContact CD1-CG1 3.57Å; I94-V102 HydrophobicContact CD1-CG2 3.89Å; I94-V102 HydrophobicContact CG1-CG2 4.42Å; I94-I117 HydrophobicContact CD1-CD1 4.33Å
95E85.5Confident86.2Confident123 Ų12344.3 Ų44.358%0.57525%0.251SS*.EExtended strand (participates in β ladder)trans-76.9145.9167.6-60.4-165.2158.600111.2L4 G97 S98 L99L4-E95 HydrophobicContact CD2-CG 3.67Å; L4-E95 HydrophobicContact CG-CG 4.44Å; E95-G97 PolarHBondContact O-N 3.19Å; E95-S98 PolarHBondContact O-N 3.34Å; E95-S98 PolarHBondContact O-OG 3.07Å; E95-L99 PolarHBondContact O-N 2.82Å
96K80.8Confident86.2Confident148 Ų14841.8 Ų41.864%0.64324%0.238SC*.THydrogen-bonded Turntrans-50.3-28.4-179.3-73.2167.7-175.7173.10114.6G3 L5G3-K96 PolarHBondContact O-N 2.89Å; L5-K96 HydrophobicContact CD1-CG 4.15Å; L5-K96 HydrophobicContact CD2-CG 4.38Å; L5-K96 HydrophobicContact CG-CG 4.23Å
97G79.8Confident86.3Confident69 Ų6950 Ų5071%0.71127%0.27SS*.THydrogen-bonded Turntrans-73.4-47.7175.900000113.9E95 L99E95-G97 PolarHBondContact O-N 3.19Å; G97-L99 VanDerWaalsContact C-N 3.26Å; G97-L99 PolarHBondContact O-N 3.34Å
98S85.1Confident86.4Confident39 Ų3952.9 Ų52.927%0.27329%0.29SS..THydrogen-bonded Turntrans-78.4-5.7-176.950.80000114.4E95 A100 A101 V102E95-S98 PolarHBondContact O-N 3.34Å; E95-S98 PolarHBondContact O-OG 3.07Å; S98-A100 VanDerWaalsContact C-N 3.29Å; S98-A100 PolarHBondContact O-N 2.9Å; S98-A101 PolarHBondContact O-N 2.77Å; S98-V102 PolarHBondContact O-N 3Å
99L86.4Confident86.5Confident20 Ų2053 Ų5311%0.10529%0.29CS..Hα-helixtrans-59.4-33.9178.1-170.767.7000113.9L5 Y7 I94 E95 G97 Q103 I117 V118L5-L99 HydrophobicContact CD1-CD2 3.77Å; Y7-L99 HydrophobicContact CE2-CD1 4.02Å; I94-L99 HydrophobicContact CB-CD1 4.45Å; I94-L99 HydrophobicContact CD1-CD1 4.17Å; I94-L99 HydrophobicContact CG2-CB 3.68Å; I94-L99 HydrophobicContact CG2-CD1 3.73Å; I94-L99 HydrophobicContact CG2-CG 4.32Å; E95-L99 PolarHBondContact O-N 2.82Å; G97-L99 VanDerWaalsContact C-N 3.26Å; G97-L99 PolarHBondContact O-N 3.34Å; L99-Q103 WeakPolarHBondContact O-CB 3.5Å; L99-Q103 PolarHBondContact O-N 3.4Å; L99-Q103 VanDerWaalsContact O-N 3.1Å; L99-I117 HydrophobicContact CD1-CD1 4.34Å; L99-I117 HydrophobicContact CD1-CG1 4.33Å; L99-I117 HydrophobicContact CD1-CG2 3.9Å; L99-V118 HydrophobicContact CD2-CG2 3.71Å; L99-V118 HydrophobicContact CG-CG2 3.89Å
100A86.9Confident86.7Confident57 Ų5753.2 Ų53.247%0.47130%0.297SS..Hα-helixtrans-67.3-53.7176.200000111.1S98 V102 Q103 E104S98-A100 VanDerWaalsContact C-N 3.29Å; S98-A100 PolarHBondContact O-N 2.9Å; A100-V102 VanDerWaalsContact C-N 3.29Å; A100-V102 PolarHBondContact O-N 3.39Å; A100-Q103 WeakPolarHBondContact O-CA 3.48Å; A100-Q103 WeakPolarHBondContact O-CB 3.36Å; A100-Q103 PolarHBondContact O-N 3.32Å; A100-E104 PolarHBondContact O-N 3.26Å
101A88Confident86.9Confident36 Ų3653.5 Ų53.530%0.29830%0.299SS..Hα-helixtrans-56.9-40178.500000112.5A79 S98 E104 L105A79-A101 HydrophobicContact CB-CB 4.1Å; S98-A101 PolarHBondContact O-N 2.77Å; A101-E104 PolarHBondContact O-N 3.13Å; A101-L105 WeakPolarHBondContact O-CB 3.33Å; A101-L105 PolarHBondContact O-N 2.73Å
102V89.1Confident87Confident0 Ų056.7 Ų56.70%032%0.321CS..Hα-helixtrans-72.2-28.5176177.20000112.8A79 N82 V83 L92 I94 S98 A100 G106 L114A79-V102 HydrophobicContact CB-CG2 4.1Å; N82-V102 HydrophobicContact CB-CG2 4.08Å; V83-V102 HydrophobicContact CG2-CG1 3.68Å; L92-V102 HydrophobicContact CD2-CG1 4.34Å; I94-V102 HydrophobicContact CD1-CB 3.72Å; I94-V102 HydrophobicContact CD1-CG1 3.57Å; I94-V102 HydrophobicContact CD1-CG2 3.89Å; I94-V102 HydrophobicContact CG1-CG2 4.42Å; S98-V102 PolarHBondContact O-N 3Å; A100-V102 VanDerWaalsContact C-N 3.29Å; A100-V102 PolarHBondContact O-N 3.39Å; V102-G106 PolarHBondContact O-N 2.87Å; V102-L114 HydrophobicContact CG1-CD2 4.45Å
103Q88.9Confident86.9Confident61 Ų6158 Ų5829%0.28533%0.327SS..Hα-helixtrans-70.2-43.4172.2-175.9175-3.900111.6L99 A100 G106 Y107 T115 I117L99-Q103 WeakPolarHBondContact O-CB 3.5Å; L99-Q103 PolarHBondContact O-N 3.4Å; L99-Q103 VanDerWaalsContact O-N 3.1Å; A100-Q103 WeakPolarHBondContact O-CA 3.48Å; A100-Q103 WeakPolarHBondContact O-CB 3.36Å; A100-Q103 PolarHBondContact O-N 3.32Å; Q103-G106 PolarHBondContact O-N 3.02Å; Q103-Y107 PolarHBondContact O-N 3.01Å; Q103-T115 PolarHBondContact NE2-O 3.17Å; Q103-I117 HydrophobicContact CB-CG2 4.01Å; Q103-I117 HydrophobicContact CG-CG2 4.34Å
104E89.7Confident86.9Confident136 Ų13652.9 Ų52.964%0.63630%0.304SS*.Hα-helixtrans-66.5-46.7178-70.1175.4169.400111.2A100 A101 G106 Y107 S108A100-E104 PolarHBondContact O-N 3.26Å; A101-E104 PolarHBondContact O-N 3.13Å; E104-G106 VanDerWaalsContact C-N 3.27Å; E104-G106 PolarHBondContact O-N 2.76Å; E104-Y107 WeakPolarHBondContact O-CA 3.46Å; E104-Y107 VanDerWaalsContact O-CB 3.31Å; E104-Y107 WeakPolarHBondContact O-CB 3.34Å; E104-Y107 PolarHBondContact O-N 2.98Å; E104-S108 PolarHBondContact O-N 2.82Å; E104-S108 PolarHBondContact O-OG 3.09Å
105L90.9Very high86.8Confident9 Ų954.3 Ų54.35%0.04731%0.313CS..Hα-helixtrans-59.6-39171.5-178.153.4000112.2F74 C75 A79 F80 V83 A101 Y107 S108 L109F74-L105 HydrophobicContact CD2-CD1 4.39Å; F74-L105 HydrophobicContact CE2-CD1 3.87Å; C75-L105 HydrophobicContact CB-CD1 3.47Å; C75-L105 VanDerWaalsContact CB-CD1 3.47Å; C75-L105 HydrophobicContact CB-CD2 4.09Å; C75-L105 HydrophobicContact CB-CG 4.35Å; A79-L105 HydrophobicContact CB-CD2 4.05Å; F80-L105 HydrophobicContact CB-CD2 4.14Å; F80-L105 HydrophobicContact CD2-CD2 4.23Å; V83-L105 HydrophobicContact CB-CD2 4.34Å; V83-L105 HydrophobicContact CG2-CD2 3.8Å; V83-L105 HydrophobicContact CG2-CG 4.09Å; A101-L105 WeakPolarHBondContact O-CB 3.33Å; A101-L105 PolarHBondContact O-N 2.73Å; L105-Y107 PolarHBondContact O-N 2.88Å; L105-S108 PolarHBondContact O-N 3.2Å; L105-L109 HydrophobicContact CD1-CD1 3.67Å; L105-L109 HydrophobicContact CD1-CG 3.88Å; L105-L109 HydrophobicContact CG-CD1 3.89Å; L105-L109 HydrophobicContact CG-CG 4.46Å; L105-L109 WeakPolarHBondContact O-CB 3.46Å; L105-L109 WeakPolarHBondContact O-CG 3.23Å; L105-L109 PolarHBondContact O-N 3.44Å
106G89.1Confident86.6Confident0 Ų052.6 Ų52.60%031%0.308CS..Hα-helixtrans-61.4-29.3172.700000113.8V102 Q103 E104 G110 I111 T115V102-G106 PolarHBondContact O-N 2.87Å; Q103-G106 PolarHBondContact O-N 3.02Å; E104-G106 VanDerWaalsContact C-N 3.27Å; E104-G106 PolarHBondContact O-N 2.76Å; G106-G110 PolarHBondContact O-N 3.48Å; G106-I111 PolarHBondContact O-N 3.41Å; G106-T115 VanDerWaalsContact O-CG2 3.3Å; G106-T115 WeakPolarHBondContact O-CG2 3.13Å
107Y90.3Very high86.5Confident180 Ų18045.6 Ų45.671%0.70628%0.277SS*.Hα-helixtrans-76.1-51.3172.5-177.5-92.1000111.3Q103 E104 L105 L109 G110 T115Q103-Y107 PolarHBondContact O-N 3.01Å; E104-Y107 WeakPolarHBondContact O-CA 3.46Å; E104-Y107 VanDerWaalsContact O-CB 3.31Å; E104-Y107 WeakPolarHBondContact O-CB 3.34Å; E104-Y107 PolarHBondContact O-N 2.98Å; L105-Y107 PolarHBondContact O-N 2.88Å; Y107-L109 VanDerWaalsContact C-N 3.25Å; Y107-L109 PolarHBondContact O-N 3.14Å; Y107-G110 PolarHBondContact O-N 3.34Å; Y107-T115 HydrophobicContact CD2-CG2 4.44Å
108S90.3Very high86.3Confident62 Ų6246.3 Ų46.343%0.43427%0.268SS..Hα-helixtrans-58.4-34.7178.6-56.50000113.3E104 L105E104-S108 PolarHBondContact O-N 2.82Å; E104-S108 PolarHBondContact O-OG 3.09Å; L105-S108 PolarHBondContact O-N 3.2Å
109L89.6Confident85.7Confident1 Ų148.9 Ų48.91%0.00529%0.286CS..THydrogen-bonded Turntrans-86.8-1176.3-64.8174.8000114.2S52 Y54 F55 F74 F80 V83 L105 Y107 I111S52-L109 WeakPolarHBondContact CB-O 3.47Å; S52-L109 PolarHBondContact OG-O 3.24Å; Y54-L109 HydrophobicContact CD1-CD2 3.5Å; Y54-L109 VanDerWaalsContact CD1-CD2 3.5Å; Y54-L109 HydrophobicContact CE1-CD2 4.13Å; Y54-L109 HydrophobicContact CG-CD2 4.02Å; F55-L109 HydrophobicContact CD2-CD2 4.33Å; F55-L109 HydrophobicContact CE2-CD1 4.28Å; F55-L109 HydrophobicContact CE2-CD2 3.7Å; F55-L109 HydrophobicContact CZ-CD2 3.89Å; F74-L109 HydrophobicContact CE2-CD2 4.21Å; F74-L109 HydrophobicContact CZ-CD2 3.9Å; F80-L109 HydrophobicContact CE2-CD1 4.27Å; V83-L109 HydrophobicContact CG1-CD1 4Å; L105-L109 HydrophobicContact CD1-CD1 3.67Å; L105-L109 HydrophobicContact CD1-CG 3.88Å; L105-L109 HydrophobicContact CG-CD1 3.89Å; L105-L109 HydrophobicContact CG-CG 4.46Å; L105-L109 WeakPolarHBondContact O-CB 3.46Å; L105-L109 WeakPolarHBondContact O-CG 3.23Å; L105-L109 PolarHBondContact O-N 3.44Å; Y107-L109 VanDerWaalsContact C-N 3.25Å; Y107-L109 PolarHBondContact O-N 3.14Å; L109-I111 HydrophobicContact CB-CD1 3.8Å; L109-I111 HydrophobicContact CB-CG1 3.78Å; L109-I111 HydrophobicContact CD1-CD1 4.01Å; L109-I111 PolarHBondContact O-N 3.38Å
110G87.8Confident85Confident32 Ų3251 Ų5133%0.3329%0.294SS..THydrogen-bonded Turntrans68.216-178.100000115G106 Y107 S112G106-G110 PolarHBondContact O-N 3.48Å; Y107-G110 PolarHBondContact O-N 3.34Å; G110-S112 PolarHBondContact O-N 2.73Å
111I88Confident84.2Confident7 Ų753.2 Ų53.24%0.03631%0.307CS..  trans-79.887.1-173.3-54.2176000109.2V83 Y86 I87 G106 L109 F113 L114 T115V83-I111 HydrophobicContact CG1-CD1 3.56Å; Y86-I111 HydrophobicContact CE1-CG2 4.19Å; I87-I111 HydrophobicContact CD1-CD1 4.05Å; G106-I111 PolarHBondContact O-N 3.41Å; L109-I111 HydrophobicContact CB-CD1 3.8Å; L109-I111 HydrophobicContact CB-CG1 3.78Å; L109-I111 HydrophobicContact CD1-CD1 4.01Å; L109-I111 PolarHBondContact O-N 3.38Å; I111-F113 PolarHBondContact O-N 3.28Å; I111-L114 HydrophobicContact CB-CB 4.43Å; I111-L114 HydrophobicContact CB-CD1 3.99Å; I111-L114 HydrophobicContact CB-CG 4.26Å; I111-L114 HydrophobicContact CD1-CD1 4.04Å; I111-L114 HydrophobicContact CG2-CB 4.39Å; I111-L114 HydrophobicContact CG2-CD1 3.77Å; I111-L114 HydrophobicContact CG2-CG 3.8Å; I111-L114 PolarHBondContact O-N 3.48Å; I111-T115 PolarHBondContact O-N 2.89Å
112S83.8Confident83.4Confident101 Ų10154.2 Ų54.271%0.70631%0.31SS*.THydrogen-bonded Turntrans-50.9-19.4-172.864.70000117.1G110 T115G110-S112 PolarHBondContact O-N 2.73Å; S112-T115 PolarHBondContact O-OG1 3.49Å
113F84.9Confident82.4Confident29 Ų2958.6 Ų58.613%0.12733%0.33CS..THydrogen-bonded Turntrans-76.1-37.9171-174.5-84.6000112.4N9 Y86 I111 K120N9-F113 HydrophobicContact CB-CD2 3.75Å; N9-F113 HydrophobicContact CB-CE2 3.56Å; N9-F113 HydrophobicContact CB-CG 4.34Å; N9-F113 HydrophobicContact CB-CZ 4Å; Y86-F113 HydrophobicContact CE1-CD1 4.42Å; Y86-F113 AromaticContact CE2-CD1 3.9Å; Y86-F113 HydrophobicContact CE2-CD1 3.9Å; Y86-F113 HydrophobicContact CE2-CE1 4.06Å; Y86-F113 HydrophobicContact CE2-CG 4.48Å; Y86-F113 AromaticContact CZ-CD1 3.65Å; Y86-F113 AromaticContact CZ-CG 3.93Å; Y86-F113 VanDerWaalsContact OH-CB 3.26Å; Y86-F113 WeakPolarHBondContact OH-CB 3.36Å; Y86-F113 WeakPolarHBondContact OH-CD1 3.38Å; Y86-F113 WeakPolarHBondContact OH-CG 3.39Å; I111-F113 PolarHBondContact O-N 3.28Å; F113-K120 HydrophobicContact CE2-CD 4.28Å; F113-K120 VanDerWaalsContact CE2-NZ 3.32Å; F113-K120 HydrophobicContact CZ-CD 4.12Å; F113-K120 PolarHBondContact O-NZ 3.31Å
114L84.8Confident80.4Confident0 Ų059.8 Ų59.80%035%0.351CS..THydrogen-bonded Turntrans-80.8-36.1-174.1-60.9179000112.2V83 Y86 L92 V102 I111 N116 I117V83-L114 HydrophobicContact CB-CD1 4.35Å; V83-L114 HydrophobicContact CG1-CD1 3.86Å; V83-L114 HydrophobicContact CG2-CD1 3.79Å; Y86-L114 HydrophobicContact CD1-CD1 4.18Å; Y86-L114 HydrophobicContact CD1-CD2 4Å; Y86-L114 HydrophobicContact CD1-CG 4.26Å; Y86-L114 HydrophobicContact CE1-CD1 4.49Å; Y86-L114 HydrophobicContact CE1-CD2 4.14Å; Y86-L114 HydrophobicContact CE1-CG 4.21Å; Y86-L114 HydrophobicContact CG-CD2 4.36Å; L92-L114 HydrophobicContact CD2-CD2 3.32Å; V102-L114 HydrophobicContact CG1-CD2 4.45Å; I111-L114 HydrophobicContact CB-CB 4.43Å; I111-L114 HydrophobicContact CB-CD1 3.99Å; I111-L114 HydrophobicContact CB-CG 4.26Å; I111-L114 HydrophobicContact CD1-CD1 4.04Å; I111-L114 HydrophobicContact CG2-CB 4.39Å; I111-L114 HydrophobicContact CG2-CD1 3.77Å; I111-L114 HydrophobicContact CG2-CG 3.8Å; I111-L114 PolarHBondContact O-N 3.48Å; L114-N116 PolarHBondContact O-N 3.17Å; L114-I117 HydrophobicContact CD2-CD1 4.11Å; L114-I117 WeakPolarHBondContact O-CB 3.48Å; L114-I117 VanDerWaalsContact O-CG2 3.29Å; L114-I117 WeakPolarHBondContact O-CG2 3.35Å; L114-I117 PolarHBondContact O-N 3.09Å
115T83.8Confident78.1Confident30 Ų3058.2 Ų58.218%0.18435%0.352CS..THydrogen-bonded Turntrans-52.6-24.4179.161.60000115Q103 G106 Y107 I111 S112Q103-T115 PolarHBondContact NE2-O 3.17Å; G106-T115 VanDerWaalsContact O-CG2 3.3Å; G106-T115 WeakPolarHBondContact O-CG2 3.13Å; Y107-T115 HydrophobicContact CD2-CG2 4.44Å; I111-T115 PolarHBondContact O-N 2.89Å; S112-T115 PolarHBondContact O-OG1 3.49Å
116N79.9Confident75.6Confident88 Ų8867 Ų6747%0.47139%0.39SS..THydrogen-bonded Turntrans-122.628-178.5-73.8-100000111.6L114 S119L114-N116 PolarHBondContact O-N 3.17Å; N116-S119 PolarHBondContact O-N 2.94Å; N116-S119 PolarHBondContact O-OG 3.22Å
117I80.4Confident73.4Confident0 Ų073 Ų730%043%0.429CS..SBendtrans-67.7-39.6-173.9-164.8164.1000113.2Y7 L92 I94 L99 Q103 L114 S119 K120Y7-I117 HydrophobicContact CD1-CD1 4.26Å; Y7-I117 HydrophobicContact CD1-CG1 3.77Å; Y7-I117 HydrophobicContact CD2-CD1 3.71Å; Y7-I117 HydrophobicContact CD2-CG1 3.92Å; Y7-I117 HydrophobicContact CE1-CG1 3.7Å; Y7-I117 WeakPolarHBondContact CE1-O 3.4Å; Y7-I117 HydrophobicContact CE2-CD1 4.01Å; Y7-I117 HydrophobicContact CE2-CG1 3.85Å; Y7-I117 HydrophobicContact CG-CD1 3.83Å; Y7-I117 HydrophobicContact CG-CG1 3.87Å; L92-I117 HydrophobicContact CD2-CD1 3.56Å; L92-I117 HydrophobicContact CG-CD1 4.45Å; I94-I117 HydrophobicContact CD1-CD1 4.33Å; L99-I117 HydrophobicContact CD1-CD1 4.34Å; L99-I117 HydrophobicContact CD1-CG1 4.33Å; L99-I117 HydrophobicContact CD1-CG2 3.9Å; Q103-I117 HydrophobicContact CB-CG2 4.01Å; Q103-I117 HydrophobicContact CG-CG2 4.34Å; L114-I117 HydrophobicContact CD2-CD1 4.11Å; L114-I117 WeakPolarHBondContact O-CB 3.48Å; L114-I117 VanDerWaalsContact O-CG2 3.29Å; L114-I117 WeakPolarHBondContact O-CG2 3.35Å; L114-I117 PolarHBondContact O-N 3.09Å; I117-S119 PolarHBondContact O-N 2.93Å; I117-K120 WeakPolarHBondContact O-CB 3.28Å; I117-K120 PolarHBondContact O-N 2.87Å
118V75Confident70.9Confident85 Ų8569 Ų6952%0.51543%0.434SS..THydrogen-bonded Turntrans-63.7-26.5175.8173.40000112.4L99 K120L99-V118 HydrophobicContact CD2-CG2 3.71Å; L99-V118 HydrophobicContact CG-CG2 3.89Å; V118-K120 VanDerWaalsContact C-N 3.26Å; V118-K120 PolarHBondContact O-N 2.73Å
119S72.8Confident68Low93 Ų9371.7 Ų71.765%0.6545%0.451SS*.THydrogen-bonded Turntrans-81.4-1.5175.8830000113.8N116 I117N116-S119 PolarHBondContact O-N 2.94Å; N116-S119 PolarHBondContact O-OG 3.22Å; I117-S119 PolarHBondContact O-N 2.93Å
120K71.8Confident65.7Low63 Ų6377.8 Ų77.827%0.27449%0.491SS..SBendtrans-102140.5177.9-66.6168-174.4170.60109.7Y7 F113 I117 V118 P122Y7-K120 HydrophobicContact CD1-CB 4.31Å; Y7-K120 HydrophobicContact CE1-CB 4Å; Y7-K120 WeakPolarHBondContact CE1-O 3.49Å; F113-K120 HydrophobicContact CE2-CD 4.28Å; F113-K120 VanDerWaalsContact CE2-NZ 3.32Å; F113-K120 HydrophobicContact CZ-CD 4.12Å; F113-K120 PolarHBondContact O-NZ 3.31Å; I117-K120 WeakPolarHBondContact O-CB 3.28Å; I117-K120 PolarHBondContact O-N 2.87Å; V118-K120 VanDerWaalsContact C-N 3.26Å; V118-K120 PolarHBondContact O-N 2.73Å; K120-P122 WeakPolarHBondContact O-CD 3.45Å
121S69.3Low63.1Low105 Ų10584 Ų8473%0.73452%0.515SS*.PPolyproline II helixtrans-63.8122.716653.60000109.5
122P71.7Confident60.8Low56 Ų5692.9 Ų92.936%0.36455%0.553SS.*PPolyproline II helixtrans-61.2149.5166.828.1-34.3000109.4L5 Y7 K120L5-P122 HydrophobicContact CB-CB 4.2Å; L5-P122 HydrophobicContact CD2-CB 4.41Å; L5-P122 HydrophobicContact CD2-CG 4.22Å; Y7-P122 HydrophobicContact CE1-CB 4.1Å; Y7-P122 HydrophobicContact CE2-CB 4.2Å; K120-P122 WeakPolarHBondContact O-CD 3.45Å
123Q66.7Low58.5Low93 Ų9398.1 Ų98.144%0.43556%0.563SS.*BIsolated β-bridgetrans-74.9130.1172.7-62.7-162.812.300109.3H6H6-Q123 PolarHBondContact O-N 2.63Å
124A48.3Very low56Low86 Ų86104.5 Ų104.571%0.71160%0.597SS**PPolyproline II helixtrans-61.6142.3175.900000110.7F126A124-F126 PolarHBondContact O-N 3.24Å
125P41.9Very low53.4Low103 Ų103111 Ų11167%0.66963%0.631SS**SBendtrans-65.5100.8178.8-21.333.8000112.4
126F37.5Very low50.6Low193 Ų193118.8 Ų118.885%0.84666%0.658SS**  trans60.5127.6170.7-56.6-85.2000118.6A124A124-F126 PolarHBondContact O-N 3.24Å
127P42.2Very low48.3Very low126 Ų126120.8 Ų120.882%0.81867%0.665SS**PPolyproline II helixtrans-88.4132.4144.933.2-27.7000110.2
128A38.3Very low45.8Very low97 Ų97126.1 Ų126.180%0.80269%0.693SS**PPolyproline II helixtrans-71.2157.617900000113.4
129C29.4Very low43.6Very low118 Ų118129.1 Ų129.180%0.79770%0.702SS**PPolyproline II helixtrans-63.1138.7176.2-66.60000112.1I131C129-I131 PolarHBondContact O-N 3.1Å
130P41.2Very low41.5Very low129 Ų129131.3 Ų131.384%0.83871%0.706SS**  trans-78.9105.4-174.530.5-34.8000112.7
131I33.8Very low39.7Very low163 Ų163135.7 Ų135.784%0.83673%0.727SS**  trans-79.7137.5164-64.1178.8000109.1C129C129-I131 PolarHBondContact O-N 3.1Å
132K39.3Very low37.8Very low193 Ų193135.7 Ų135.784%0.83973%0.728SS**  trans-70.9138.8-177.6-57170.1-174.8169.80111.2
133K34.6Very low35.7Very low211 Ų211137.9 Ų137.992%0.91774%0.744SS**  trans-133.4139.6152.6-77.4-164.8175.1-173.80111.5
134I32.8Very low33.9Very low162 Ų162138.9 Ų138.983%0.83176%0.762SS**  trans-144.3134.7175.3-69.2175.7000101.3
135L30.4Very low33.1Very low136 Ų136142.9 Ų142.971%0.71277%0.765SS**  cis-151.4169.5-117664.9000106.9
136Y26.3Very low32.9Very low195 Ų195146.6 Ų146.677%0.76577%0.771SS**  trans147110.8147-94.8-92.6000106.7
137Q30.5Very low32.3Very low129 Ų129148.8 Ų148.860%0.60377%0.774SS**  64123.267.7-167.8171.5-6.800109.6
138D27.7Very low31.7Very low113 Ų113147.5 Ų147.560%0.60477%0.768SS**  cis-155.5177.931.3-134.5-14.5000116.7
139E28.5Very low31.1Very low147 Ų147149.8 Ų149.869%0.68777%0.771SS**  trans61.4105.8152.2-58.9-51.751.300124.8
140D28.4Very low30.9Very low140 Ų140151.1 Ų151.175%0.74977%0.769SS**  99156102.4-132.716.3000126.3
141E33.9Very low30.1Very low154 Ų154151.6 Ų151.672%0.7277%0.769SS**  trans-45.7131-169.4-78.1-93.668.200121.7
142S31Very low29.6Very low106 Ų106148.2 Ų148.274%0.74176%0.759SS**  -3.6114126.7168.20000118.6
143S26.6Very low29.2Very low102 Ų102146.7 Ų146.771%0.71376%0.755SS**  trans-152.9129.9152.7-162.10000116.1
144S29.8Very low28.8Very low114 Ų114143.1 Ų143.180%0.79775%0.746SS**  trans45.5135137.3-46.30000122.9
145Q30.4Very low28.8Very low169 Ų169143.7 Ų143.779%0.7974%0.738SS**  trans-87.7141.5169.7-82.8-175.1-27.400113.8
146K37.8Very low28.6Very low182 Ų182142.6 Ų142.679%0.79173%0.732SS**  trans66102.5149.1-63.5167.4-179.4178.90120
147R26Very low28.9Very low239 Ų239140.2 Ų140.290%0.90273%0.728SS**  -177.3113.3123.9-97.3-168.6161.5165.7-5.5107.4
148S29.8Very low28.7Very low99 Ų99139.2 Ų139.269%0.69274%0.742SS**  7895.366.177.40000114.8
149V24.5Very low28.9Very low144 Ų144142.7 Ų142.787%0.87376%0.755SS**  trans-137.7147.1156.2177.80000107.5
150I25Very low28.9Very low146 Ų146139.2 Ų139.275%0.74976%0.759SS**  trans-111.6131.2-179.2-62164.8000108.9
151V25Very low29Very low139 Ų139142 Ų14284%0.84276%0.764SS**  trans-140.3145.4155.5-178.20000107.6
152C23.5Very low28.5Very low92 Ų92140.4 Ų140.462%0.62277%0.765SS**  trans-126.5175.4-172.7-61.70000111.8
153Q31.4Very low28.3Very low162 Ų162141.2 Ų141.276%0.75777%0.765SS**  trans70.7159.3159.8-74.5174.7-14.200116.6R155Q153-R155 HydrophobicContact CG-CG 4.36Å
154N25Very low28.1Very low136 Ų136143.6 Ų143.673%0.72777%0.77SS**  cis-99.3151.66.9-90.9-39.5000112.9
155R32.6Very low27.8Very low174 Ų174143.2 Ų143.266%0.65777%0.767SS**  60.9133.464.8-64.1-167.276.91743.2112.3Q153Q153-R155 HydrophobicContact CG-CG 4.36Å
156N26.6Very low27.5Very low112 Ų112139.1 Ų139.160%0.59976%0.762SS**  cis-140.6177.319-103.8-18000114.1
157E32.3Very low27Very low146 Ų146138.4 Ų138.468%0.68276%0.762SS**  trans-55.6157.4171.2-53.7103.913400113.7
158A27.7Very low27.1Very low108 Ų108134.2 Ų134.289%0.89375%0.752SS**  -123.3168.684.500000115.4
159Q31.1Very low26.9Very low185 Ų185135 Ų13586%0.86475%0.749SS**  trans-94.6151.4-164.2-61.7159.7-33.900113.9
160G28.1Very low27.5Very low75 Ų75134.3 Ų134.377%0.77374%0.739SS**  trans-168.645.4-176.100000118.8
161K30.2Very low27.7Very low197 Ų197131.8 Ų131.886%0.85774%0.735SS**  trans25.3105.6158-77.2-177.7177177.90120.9
162T25Very low28.2Very low122 Ų122133.5 Ų133.575%0.74873%0.733SS**  49.2137.3120.358.30000123.8
163V25Very low28.5Very low122 Ų122133.5 Ų133.574%0.73974%0.74SS**  trans96.6120.8135.31560000121
164N23.3Very low28.4Very low152 Ų152129.9 Ų129.981%0.81373%0.732SS**  trans62.9156.2149.4-71-0.9000124.5
165S22.8Very low28.5Very low106 Ų106132.6 Ų132.674%0.74174%0.738SS**  trans90.786.3140.1-158.60000121.2
166A23.9Very low28.8Very low83 Ų83130 Ų13069%0.68674%0.743SS**  67.7165.6117.200000122.5
167Q27.6Very low28.9Very low167 Ų167129.4 Ų129.478%0.7875%0.748SS**  trans72.2127.6162.5-82.8176.2-65.500116.8
168H27.7Very low28.7Very low152 Ų152128 Ų12870%0.70475%0.754SS**  65.6137.785.8-79.7-118000111.9
169D26.4Very low28.8Very low115 Ų115127.5 Ų127.562%0.61574%0.744SS**  cis-158.7-171.811.6-133.7-20.4000114.5
170L36.3Very low28.7Very low130 Ų130125.1 Ų125.168%0.68174%0.742SS**  trans17.4150138.2-65.5164.4000120.4
171S31.1Very low28.6Very low93 Ų93126.3 Ų126.365%0.6574%0.744SS**  cis-174.9179.70.545.50000113.1
172H34.3Very low28.6Very low175 Ų175122.7 Ų122.781%0.8174%0.739SS**  trans-6.6164.3150.1-53.1-62.1000121.6
173A29.5Very low28.8Very low92 Ų92125.9 Ų125.976%0.7674%0.742SS**  cis178.1-171.2-26.900000107.3
174S29.6Very low28.9Very low86 Ų86125.9 Ų125.960%0.60174%0.743SS**  cis-162.6156.2-8.594.80000110.5
175K27.9Very low29Very low192 Ų192126.1 Ų126.184%0.83574%0.744SS**  trans63.6-178.2158.3-65.2173.2-177.8172.50116
176P38.9Very low29.1Very low120 Ų120126.7 Ų126.778%0.77975%0.748SS**  cis-125.6-177.1-11.116.49.8000117.2
177S28.2Very low29.3Very low100 Ų100133 Ų13370%0.69975%0.754SS**  trans-47.9151-178.752.70000124.5
178S28Very low29.8Very low115 Ų115130.5 Ų130.580%0.80475%0.752SS**  trans71165.4135.976.90000119.3
179S29.1Very low29.8Very low98 Ų98130.8 Ų130.869%0.68575%0.754SS**  cis-157.4149.49.260.60000114.7
180V28.7Very low29.8Very low135 Ų135130.8 Ų130.882%0.81876%0.758SS**  trans47.8126.7143.1-178.80000121.9
181A27.4Very low29.3Very low100 Ų100131.3 Ų131.383%0.82677%0.766SS**  trans-142155.7163.600000112
182V29.7Very low29.1Very low121 Ų121136.1 Ų136.173%0.73378%0.776SS**  trans-156.3161-161.7147.30000112.9
183K29.4Very low29.1Very low189 Ų189133.2 Ų133.282%0.82277%0.772SS**  trans74.7151.9171-79.7163-179.8-178.50117.3
184T26.8Very low28.8Very low122 Ų122134.6 Ų134.675%0.74877%0.772SS**  cis-164.5141.2-22.117.20000113.4
185N26Very low28.6Very low157 Ų157138.6 Ų138.684%0.8478%0.781SS**  trans43.2121.6133-167.235.2000124.1
186S25.4Very low28.4Very low118 Ų118134.4 Ų134.483%0.82578%0.775SS**  trans-166.8163.4142.261.40000115
187R27.3Very low27.6Very low216 Ų216135.8 Ų135.882%0.81578%0.776SS**  trans-100.8175.6178.8-126.3-176.9-175.2176.21.9110.7
188P37.3Very low27.4Very low115 Ų115138.9 Ų138.975%0.74778%0.779SS**  cis-128.6172.446.615.412.2000114.2
189Q28.3Very low27.2Very low158 Ų158137.4 Ų137.474%0.73877%0.768SS**  55.1143.166.6-87.6-162.5-25.200115.9
190V26.2Very low26.9Very low114 Ų114140.4 Ų140.469%0.69178%0.776SS**  cis-169.8150.1-20.5114.90000108.9
191T25.4Very low26.6Very low141 Ų141138.7 Ų138.787%0.86577%0.77SS**  trans173162.7143.525.60000113.7
192K27.8Very low26.6Very low195 Ų195141.4 Ų141.485%0.84877%0.769SS**  trans-133153.5172.6-94.3-165.7-178.3-174.80110.4
193P34.2Very low26.4Very low114 Ų114141.9 Ų141.974%0.7477%0.773SS**  -108.1-165.7125.6-11.930.9000111.4
194T23.4Very low26.3Very low121 Ų121139 Ų13974%0.74276%0.762SS**  -169.9163.6-53-790000107.1
195E24.4Very low26.4Very low169 Ų169142.5 Ų142.579%0.7976%0.762SS**  trans-68.9170.3175.8-57102.8144.300113.2
196S23.8Very low26.4Very low104 Ų104142.9 Ų142.973%0.72775%0.751SS**  cis-163.7-159.737.358.30000110.7
197L23.5Very low26.4Very low150 Ų150146.4 Ų146.479%0.78575%0.747SS**  cis-157.7174.412.5-135.4-177.6000111.1
198H23.5Very low26.5Very low165 Ų165141.1 Ų141.176%0.76473%0.734SS**  trans-71.9169.5162.9-73.2-101.1000111.7
199S23Very low25.9Very low83 Ų83143.1 Ų143.158%0.5873%0.731SS**  cis179.1171.9-18.459.20000109.4
200L23.3Very low25.6Very low162 Ų162141.7 Ų141.785%0.84873%0.725SS**  trans65.5167.7160.8-62.2169.3000116.4
201S22.1Very low25.5Very low99 Ų99141.3 Ų141.369%0.69273%0.727SS**  cis-163.2155.2-38.1-174.80000110.8
202L27.4Very low26.5Very low156 Ų156140 Ų14082%0.81772%0.72SS**  trans-17.6141.7168-78.6154.4000120.3
203T25.6Very low26.4Very low131 Ų131136.8 Ų136.880%0.80472%0.717SS**  trans174.3159.1130.6300000108.1
204E27.3Very low26Very low129 Ų129135.5 Ų135.560%0.60371%0.711SS**  cis-160145.3-7.2-121.6-168.1134.600105.8
205R29.5Very low26.1Very low196 Ų196140.6 Ų140.674%0.7472%0.718SS**  165.8167.167.7-104.8153.9-162.8-15711.4106.6
206R25.6Very low26.2Very low164 Ų164138.9 Ų138.962%0.61972%0.719SS**  cis179.9166.6-22.5176.4-179.9162.3177.5-2.7109
207W25.6Very low26.1Very low193 Ų193143.8 Ų143.873%0.73173%0.728SS**  trans86.9145.9168.8-61.188.4000116.6
208L29Very low26Very low104 Ų104143.2 Ų143.255%0.54573%0.725SS.*  cis-173.9166.7-41.8-106.8153.3000105.1E210L208-E210 HydrophobicContact CD2-CG 4.43Å
209K24.7Very low26Very low158 Ų158142.7 Ų142.769%0.68772%0.722SS**  cis-162.1126.147.6-161.8170.7176.7178.50113.9
210E21.9Very low26Very low128 Ų128145.5 Ų145.560%0.59873%0.726SS**  trans50.7139.2148.8-68142.4-136.600122.1L208L208-E210 HydrophobicContact CD2-CG 4.43Å
211S25.2Very low26Very low106 Ų106144.1 Ų144.174%0.74173%0.725SS**  cis103.9157.119.9-72.20000113.9
212P45.7Very low26Very low112 Ų112145 Ų14573%0.72773%0.731SS**  cis-140.3-152-30.634.7-12.4000113.1
213V25.3Very low25.9Very low128 Ų128140.8 Ų140.878%0.77673%0.725SS**  trans87.5137.4161.6-168.30000117.7
214S25.8Very low25.8Very low88 Ų88142 Ų14262%0.61573%0.727SS**  cis-171.5167.1-33.7-91.50000110.6
215Y25.4Very low25.7Very low227 Ų227140.7 Ų140.789%0.8973%0.727SS**  trans71.2131158.3-77.4-69.5000121.5
216T26.2Very low25.4Very low133 Ų133140.3 Ų140.382%0.81673%0.734SS**  trans-90.7139.2159.249.50000111.2
217K22.8Very low25.4Very low208 Ų208138.5 Ų138.590%0.90474%0.736SS**  trans-151.7156.5156.6-148.2179.7178.4-173.70112.7
218L21.5Very low25.5Very low138 Ų138137.1 Ų137.172%0.72374%0.738SS**  trans-83.6159.1172-110.469000112
219H22.6Very low25.4Very low153 Ų153135.9 Ų135.971%0.70874%0.738SS**  trans66.4155163-73.8-136.2000114.7
220E22.8Very low25.5Very low143 Ų143139.4 Ų139.467%0.66875%0.747SS**  cis-160.7171.32.3-135.1163.2-138.100110.2
221T23.9Very low25.7Very low133 Ų133138.9 Ų138.982%0.81676%0.757SS**  trans61.3175.4158.557.20000117.6
222S22.9Very low25.9Very low117 Ų117137 Ų13782%0.81876%0.755SS**  cis-169.2145.2-41.2176.80000109
223G23.9Very low24.9Very low68 Ų68140.1 Ų140.170%0.70177%0.765SS**  trans77.1144.3172.400000115
224N23.9Very low25.1Very low156 Ų156139.3 Ų139.383%0.83476%0.76SS**  cis109.3145.621.9-172.735.1000111.9
225V25.1Very low25.2Very low101 Ų101144.2 Ų144.261%0.61277%0.77SS**  trans86.7130.8170.7-1660000118.2
226E23Very low25.6Very low189 Ų189142.9 Ų142.988%0.88376%0.763SS**  trans82.6164.6156.3-86.9161.4-158.400123.5
227D25.4Very low25.7Very low125 Ų125142.6 Ų142.667%0.66876%0.757SS**  trans-152.6165.3-141.717237.8000109.6
228Q28.9Very low26.1Very low164 Ų164138.4 Ų138.477%0.76675%0.749SS**  trans65.4155.1171-81168.47500116.2
229S26.7Very low26.5Very low78 Ų78138.1 Ų138.155%0.54575%0.753SS.*  cis-165.1176.5-10.354.90000110.9
230R27.2Very low26.9Very low233 Ų233137.9 Ų137.988%0.87976%0.756SS**  trans67.5162.1157.1-72.3165.4170.5165-3116
231S26.6Very low28.7Very low116 Ų116135.9 Ų135.981%0.81176%0.755SS**  cis-163.4163.2-16.341.50000107.1
232G27.8Very low28.8Very low67 Ų67138.8 Ų138.869%0.69176%0.759SS**  cis124.5127.71200000110.6
233L26Very low29.3Very low178 Ų178142.6 Ų142.693%0.93276%0.761SS**  trans-139.774.6-175.7-153.181.8000116.6
234V29.4Very low30.8Very low111 Ų111144 Ų14467%0.67376%0.758SS**  trans4.9132.4145.4-164.40000121.1R236V234-R236 HydrophobicContact CG1-CG 4.46Å
235K27.9Very low30.9Very low190 Ų190144.4 Ų144.483%0.82676%0.759SS**  166.7148.7125.5-90.6164.5-174.1178.10112.7
236R33.5Very low31.2Very low199 Ų199143.9 Ų143.975%0.75177%0.765SS**  cis-172.6152.6-30.6-120.8-170.3-178.9158.51.8112.4V234V234-R236 HydrophobicContact CG1-CG 4.46Å
237N28Very low31.4Very low128 Ų128142.5 Ų142.568%0.68476%0.759SS**  trans81.2101145.8-67.113.2000126.2
238T31.6Very low31.8Very low120 Ų120143.1 Ų143.174%0.73676%0.756SS**  47.7150.3102.7-290000125.8
239V30.6Very low31.8Very low132 Ų132142.4 Ų142.480%0.875%0.753SS**  trans112.4142148.2173.50000117.4
240L28.9Very low31.8Very low148 Ų148145.2 Ų145.278%0.77577%0.766SS**  cis-163-146.8-31.6-15077.6000112
241P60.9Low32Very low100 Ų100140.4 Ų140.465%0.64976%0.762SS**  -133.9-171.5-129.947.4-28.2000119
242Q27.5Very low32.1Very low194 Ų194139.6 Ų139.691%0.90776%0.756SS**  -173-173.1122.8-101.4-173.1-6.100115.4
243K32Very low32.1Very low197 Ų197143.3 Ų143.386%0.85776%0.76SS**  trans-160.7-170.9-158.5-131.3-174.1174.3-171.10109.5
244P55.1Low32.1Very low98 Ų98142.5 Ų142.564%0.63675%0.752SS**  cis-141-159.8-17.641.2-19.4000116.2
245L27.7Very low32.6Very low164 Ų164142.7 Ų142.786%0.85976%0.756SS**  trans77145.7168.4-98.670.4000117.9
246A31.2Very low32.6Very low90 Ų90137.2 Ų137.274%0.74475%0.753SS**  cis-142.5-136.210.400000115.3
247E27.6Very low32.5Very low161 Ų161131.7 Ų131.775%0.75276%0.758SS**  trans-138-162.3-158.2-58.6165.433.600112.7
248K32.3Very low32.4Very low138 Ų138131.1 Ų131.160%0.676%0.764SS**  cis-169.914312.1-143.7175.3-167.4-68.20114.6
249E29.3Very low32.6Very low149 Ų149130.2 Ų130.270%0.69676%0.762SS**  trans67.6167.7141.3-97150.3-136.200129.5
250V27.5Very low32.7Very low136 Ų136132 Ų13282%0.82476%0.762SS**  trans78.3113.4176.3-168.60000117.1
251V30.2Very low32.7Very low132 Ų132131.3 Ų131.380%0.876%0.758SS**  cis96.7121.3-1.1-171.40000120
252S29.7Very low31.1Very low99 Ų99133 Ų13369%0.69276%0.761SS**  trans-177.9172.616145.60000107.8
253D26.7Very low31.1Very low145 Ų145133.3 Ų133.378%0.77575%0.754SS**  cis-152.5158.5-43.1-78.2-34.4000105.5
254E26.9Very low30.9Very low161 Ų161127.6 Ų127.675%0.75275%0.751SS**  cis77.6145.233.7-79.7-64.794.100116.8
255P39.9Very low29.6Very low116 Ų116131.6 Ų131.675%0.75376%0.758SS**  cis-133.6158.43.941.1-24.3000118.6
256G27.9Very low29.5Very low74 Ų74128.4 Ų128.476%0.76376%0.756SS**  trans87.7133.1142.700000120.5
257G30.7Very low29.2Very low84 Ų84128.5 Ų128.587%0.86676%0.757SS**  trans175.5126170.500000114.1
258S26.7Very low29.3Very low115 Ų115129.3 Ų129.380%0.80476%0.761SS**  trans-86.4151.6-176.5-174.10000113.4
259S34.7Very low28.9Very low101 Ų101130.6 Ų130.671%0.70677%0.77SS**  trans63.4140.2172.567.30000116.3
260Q34.2Very low28.7Very low171 Ų171128.1 Ų128.180%0.79977%0.77SS**  cis-154.2-179.3-2.1-116.2173.248.800107.2
261L28.7Very low28.7Very low132 Ų132128.9 Ų128.969%0.69177%0.768SS**  cis-136.7-98.313.4-149.3177.3000111.4
262L27Very low28.3Very low136 Ų136131.6 Ų131.671%0.71277%0.769SS**  trans-143.7133.4-176.5-72168000109
263R26.8Very low28.3Very low201 Ų201138.2 Ų138.276%0.75878%0.779SS**  cis87.1112.746.5-173.1-157-146.4-159.417112.2
264G27.5Very low28.8Very low76 Ų76136.4 Ų136.478%0.78478%0.775SS**  trans-85.1126.2165.200000112
265K27.9Very low28.7Very low182 Ų182140 Ų14079%0.79178%0.782SS**  trans-172166.7160.5-121.7179.1-177.7-177.50111.8
266A25.5Very low29.4Very low98 Ų98139.8 Ų139.881%0.8178%0.78SS**  trans101.4119.4156.400000118.3
267A25.3Very low30.2Very low92 Ų92141.6 Ų141.676%0.7678%0.779SS**  trans-79.2176.9140.200000108
268E29Very low30.2Very low178 Ų178143.3 Ų143.383%0.83277%0.772SS**  cis-165.1-176.331.1-161.9167.9-168.600111.1
269M24.5Very low30.4Very low164 Ų164145.4 Ų145.481%0.80877%0.773SS**  trans84.8115162.8-56.5-177.378.300120.6
270S26.2Very low30.1Very low97 Ų97144.5 Ų144.568%0.67877%0.767SS**  trans82.893.8134.2-600000123.7
271L26.8Very low30.1Very low152 Ų152143.6 Ų143.680%0.79677%0.767SS**  76.1121.9127.6-70.4169.3000124
272K22.5Very low30.2Very low190 Ų190148.3 Ų148.383%0.82678%0.776SS**  trans81.2116.6147.2-67.3176.9180175.50121.5
273R28.7Very low30.3Very low238 Ų238145 Ų14590%0.89878%0.775SS**  26.9149.8117.8-100.5-166.9174.9177.20.8119.3
274P37.1Very low30.3Very low106 Ų106140.7 Ų140.769%0.68878%0.775SS**  cis-152.3164.732.240.6-19.2000121.6
275R25.6Very low30.2Very low238 Ų238142.3 Ų142.390%0.89877%0.774SS**  trans70.2151.9145.4-85.5-177.3165.2159-4.1122.4
276P54.9Low30.1Very low110 Ų110142 Ų14271%0.71478%0.776SS**  trans-111179.5167.844.6-35.5000112.7
277P43.5Very low30.1Very low113 Ų113142 Ų14273%0.73477%0.77SS**  -155.5150.591.840.4-21.3000119.5
278V30.4Very low30Very low119 Ų119143.3 Ų143.372%0.72177%0.768SS**  29.4147.9125.2-161.40000122.4
279L31.1Very low29.8Very low159 Ų159143.4 Ų143.483%0.83277%0.766SS**  trans133.2167.6141.3-70.3172.6000114.8
280S29.9Very low29.9Very low83 Ų83142 Ų14258%0.5876%0.761SS**  169.3145.4-55.3-940000114.2
281L34.5Very low29.7Very low152 Ų152143.4 Ų143.480%0.79676%0.761SS**  trans61.6-178.4151.8-82.177.3000116.2
282R30Very low29.6Very low231 Ų231142.9 Ų142.987%0.87275%0.754SS**  cis-157.8161.414.9-149.3171.6-154.8-1485.3109.8
283G28.3Very low29.8Very low67 Ų67140.8 Ų140.869%0.69175%0.747SS**  cis130.4146.3-8.800000114.6
284S26.7Very low29.6Very low109 Ų109135.1 Ų135.176%0.76274%0.744SS**  trans-163.5111.9166.550.90000108.6
285S27.1Very low29.1Very low110 Ų110133.3 Ų133.377%0.76975%0.745SS**  82.6142.166.173.90000112.4
286E25.7Very low29.1Very low176 Ų176132.2 Ų132.282%0.82275%0.747SS**  cis-140176.223.6-68.4-177.8104.900115.5
287S24Very low27.9Very low99 Ų99130.8 Ų130.869%0.69275%0.752SS**  trans36127.5155.947.90000121.4
288T24.8Very low26.9Very low118 Ų118133.7 Ų133.772%0.72476%0.761SS**  cis68.4113.748.9-52.60000114
289F24.4Very low26.8Very low180 Ų180131.3 Ų131.379%0.78976%0.76SS**  174.7127124-99.2-72.6000113.4
290L25.4Very low26.7Very low134 Ų134133.7 Ų133.770%0.70277%0.767SS**  trans36.1127.7140.7-72.6-175.9000124.3
291L23.2Very low26.6Very low128 Ų128133 Ų13367%0.6777%0.773SS**  73.1125.3110.7-144.362.1000119.9
292Q24.6Very low26.5Very low141 Ų141134.9 Ų134.966%0.65978%0.778SS**  40.9149.9120.6-118.8175.6-34.700118.8
293E25.4Very low26.4Very low145 Ų145129.6 Ų129.668%0.67877%0.767SS**  cis-167168.522-169.1147.2-136.900111.6
294S25Very low26.7Very low119 Ų119137 Ų13783%0.83277%0.774SS**  trans67.6158.2157.174.10000118.5
295G26Very low26.8Very low68 Ų68138.6 Ų138.670%0.70177%0.774SS**  cis157.8131.5-14.400000114.4
296K27.3Very low27.1Very low216 Ų216140.6 Ų140.694%0.93978%0.775SS**  trans42.9105.1162.3-67.7-179.7176.8176.10118.5
297G28.4Very low27.3Very low80 Ų80139 Ų13983%0.82577%0.772SS**  trans-132108.1155.400000111.2
298N23.4Very low27.4Very low174 Ų174143.9 Ų143.993%0.9378%0.776SS**  trans-80.4161.6168.1-76-14000110
299G27.8Very low27.5Very low68 Ų68147.5 Ų147.570%0.70178%0.778SS**  trans175.429.9167.400000124.1
300Q28.9Very low27.8Very low210 Ų210143.6 Ų143.698%0.98177%0.773SS**  trans58.2-175159-64.1170.9-25.800117
301G27.8Very low28Very low68 Ų68145.2 Ų145.270%0.70178%0.775SS**  trans168.2-75.7175.100000115.2
302E31.7Very low28.5Very low192 Ų192147 Ų14790%0.89778%0.784SS**  trans68.1153.4178.1-54.2-170.8164.600118.8
303D29Very low28.7Very low120 Ų120143.7 Ų143.764%0.64279%0.788SS**  trans50.7117.4148.5-123.936.9000120.2
304R34.6Very low29Very low222 Ų222145 Ų14584%0.83880%0.799SS**  -163.8163.663.4-96.7173.7-179.2170.8-0.3116.9
305N27.4Very low29Very low142 Ų142146 Ų14676%0.75980%0.799SS**  trans-56.2148.2162.1-75.2-89.5000112.9
306L33.4Very low29.4Very low153 Ų153149.9 Ų149.980%0.80180%0.803SS**  -174.4118.2117.5-98165.5000114.5
307L31.3Very low29.9Very low142 Ų142145 Ų14574%0.74379%0.793SS**  trans35.7122136-72.6-179.9000123.6
308Y25.9Very low29.8Very low202 Ų202146.2 Ų146.279%0.79279%0.788SS**  65.4116.3120.6-110.4-115000122.5
309Y26.9Very low30Very low193 Ų193144 Ų14476%0.75779%0.787SS**  47.1115.3129.6-93.9-107.9000121.7
310S29.9Very low29.9Very low99 Ų99143.7 Ų143.769%0.69278%0.783SS**  73.3161.5126.2-69.50000120.7
311K29.5Very low29.8Very low168 Ų168140.1 Ų140.173%0.7378%0.782SS**  cis-174.2122-28.3174.8175.8-176.4-175.90110.6
312L35.3Very low29.7Very low164 Ų164140.2 Ų140.286%0.85978%0.783SS**  trans63.7137.2167.2-61.8166.9000117.4
313G28.7Very low30.2Very low72 Ų72136.4 Ų136.474%0.74277%0.774SS**  trans-175.88.2-179.100000124.9
314L30.5Very low30.2Very low173 Ų173138.6 Ų138.691%0.90678%0.781SS**  trans63.4168.1165-62.9166.3000120.5
315V25.7Very low30.1Very low140 Ų140133.9 Ų133.985%0.84877%0.772SS**  trans83.9150.8163-163.30000118.5
316I34Very low30.4Very low150 Ų150136 Ų13677%0.76978%0.778SS**  trans-136.5135-166.1-68.6160000106.5
317P37.6Very low30.2Very low114 Ų114133.5 Ų133.574%0.7477%0.773SS**  -159.7150.799.340.5-19.4000120.5
318S26.7Very low30.2Very low104 Ų104134.7 Ų134.773%0.72778%0.779SS**  trans47.7144.8131.2-530000125.9
319S27.5Very low30.2Very low128 Ų128132.3 Ų132.390%0.89578%0.779SS**  trans71.5150.2159.271.50000118.3
320G24.9Very low30.5Very low61 Ų61135 Ų13563%0.62979%0.788SS**  cis170.3166.3-7.900000113.6
321S28Very low30.6Very low135 Ų135135.8 Ų135.894%0.94479%0.794SS**  trans70149.6178.370.80000118.4
322G25.1Very low30.9Very low70 Ų70131 Ų13172%0.72279%0.792SS**  trans-116.3-134.5175.500000110.8
323P43.1Very low31.2Very low112 Ų112129.7 Ų129.773%0.72779%0.793SS**  cis-135.5-177.21543.7-26.6000115.6
324E29.1Very low31.3Very low166 Ų166133.6 Ų133.678%0.77680%0.796SS**  trans62148147.6-81.3-165.198.800121.9
325N31.5Very low31.3Very low123 Ų123130.4 Ų130.466%0.65878%0.784SS**  cis-162138.1-18.7-145.8-22.9000109.8
326Q34Very low31.5Very low187 Ų187132.4 Ų132.487%0.87478%0.781SS**  trans174.1144.4139.4-98.9173.645.200114.4
327S28.6Very low31.2Very low100 Ų100130.1 Ų130.170%0.69978%0.779SS**  trans-51.6149.9-176.651.40000119.6
328I31.1Very low30.8Very low168 Ų168131.6 Ų131.686%0.86278%0.779SS**  -165.8141.4118.4-98.2155000109.8
329D26.6Very low30.8Very low152 Ų152132.8 Ų132.881%0.81378%0.777SS**  trans-84.6136.6-176.5-88.8-62000115.1
330R33.9Very low30.7Very low249 Ų249137.6 Ų137.694%0.9478%0.775SS**  -162.6133.4129.1-107.3166.2-174.71742.7110.2
331S31.4Very low31.1Very low116 Ų116145.5 Ų145.581%0.81179%0.786SS**  trans-88.3152.2-159.942.30000115.6
332G35.1Very low31.1Very low67 Ų67144.1 Ų144.169%0.69178%0.777SS**  trans-86.3-142.7161.400000111.8
333P42.4Very low31.2Very low137 Ų137148.3 Ų148.389%0.8978%0.782SS**  cis-135.4-1563242.9-24.8000114.5
334L30.9Very low30.8Very low154 Ų154147.7 Ų147.781%0.80678%0.78SS**  trans-128.1137.3-165.2-143.890.1000112.3
335V30.5Very low30.7Very low106 Ų106148 Ų14864%0.64278%0.783SS**  trans73.8126.6131.2130.60000123.5
336K29.5Very low30.7Very low181 Ų181148.9 Ų148.979%0.78779%0.789SS**  trans72.1156.9146.4-70.5174.8-168171.90122.5
337S27.8Very low30.4Very low103 Ų103144.9 Ų144.972%0.7278%0.781SS**  trans79.1146.1156.4-61.40000117.3
338L28.3Very low30.4Very low144 Ų144148.9 Ų148.975%0.75479%0.789SS**  cis-163.6166.6-13.7-115.3172.2000110
339L27.4Very low30.3Very low129 Ų129147.2 Ų147.268%0.67579%0.786SS**  trans66.7122.9147.9-93.8157.4000123.2
340R26.3Very low30.8Very low229 Ų229145.5 Ų145.586%0.86478%0.783SS**  100.7135.4127-130.5172.9-155.2149.14.2121.1
341R31.7Very low30.4Very low227 Ų227140.4 Ų140.486%0.85777%0.773SS**  trans-67.4153.7171.8-61.5162.8160.2149.5-10.7113.2
342S29.9Very low30.3Very low107 Ų107146 Ų14675%0.74878%0.778SS**  trans-164.1128.5133.750.80000112.9
343L26.5Very low30Very low158 Ų158146.9 Ų146.983%0.82777%0.774SS**  trans46.3110.1139.9-52.6179.7000118.7
344S34.9Very low29.7Very low99 Ų99146.6 Ų146.669%0.69277%0.772SS**  76.1122.565.8740000115.9
345M27.1Very low29.6Very low171 Ų171144.3 Ų144.384%0.84277%0.769SS**  trans-158.3149.3148.6-100.7-47.7-63.500111.7
346D31.1Very low29.5Very low143 Ų143146 Ų14677%0.76578%0.779SS**  trans-92.4157178.3-62.1-74.6000114.6
347S27.8Very low29.5Very low102 Ų102143.9 Ų143.971%0.71378%0.777SS**  trans-174.7122.3142.426.60000108
348Q29.1Very low29.5Very low185 Ų185147.2 Ų147.286%0.86479%0.785SS**  63.913879.9-71.6177.6-13.100112.6
349V27.6Very low29.9Very low132 Ų132149.5 Ų149.580%0.879%0.789SS**  cis-151.4-171.116.1-117.60000108
350P36.8Very low30.3Very low116 Ų116148.6 Ų148.675%0.75379%0.791SS**  cis-125.3178.1-1028.4-6.1000115
351I26.5Very low30.3Very low143 Ų143142.5 Ų142.573%0.73378%0.784SS**  trans-101.4143.2166.3-64.9165.5000108.7
352Y28.6Very low30.3Very low232 Ų232140 Ų14091%0.9178%0.782SS**  trans-139.4126.9145.5-113.4-83000109.7
353S29.1Very low30.1Very low87 Ų87140.7 Ų140.761%0.60878%0.781SS**  trans-88.6162.8173.9-55.40000110.5
354P36.9Very low30.2Very low130 Ų130138 Ų13884%0.84478%0.775SS**  -126140.5111.335.2-32.1000112.9
355S27.5Very low29.8Very low107 Ų107138.2 Ų138.275%0.74878%0.777SS**  trans-78.4146.2160-44.90000109.3
356V30Very low29.7Very low140 Ų140135.3 Ų135.385%0.84877%0.773SS**  -158.3144.7101.2-165.90000108.1
357D29.3Very low29.4Very low138 Ų138133.9 Ų133.974%0.73877%0.774SS**  trans-67.6161168.5-64.1-91.4000113.4
358L27.9Very low29.3Very low173 Ų173134.4 Ų134.491%0.90678%0.778SS**  179.4161.6102.9-93.2171.3000113.6
359K36.6Very low29.3Very low191 Ų191132.4 Ų132.483%0.8378%0.781SS**  trans-120.5178.8171.3-131.5-172.7178.2176.70109
360P35Very low29.1Very low111 Ų111129 Ų12972%0.72177%0.772SS**  -80.4178.2-122.940.7-36.6000116.2
361S27.1Very low28.5Very low101 Ų101129.6 Ų129.671%0.70677%0.774SS**  trans-36.9154.8163.641.70000116.2
362Q30.1Very low28.5Very low175 Ų175131 Ų13182%0.81878%0.783SS**  cis-158147.27.4-127.9174.31.900112.7
363V27.8Very low28.4Very low121 Ų121126.9 Ų126.973%0.73378%0.777SS**  trans47.9117.7134.7170.70000121.5
364S27.9Very low28.3Very low101 Ų101127.5 Ų127.571%0.70678%0.781SS**  trans70.187.1142.3-61.50000123.4
365S25.8Very low27.9Very low104 Ų104131.3 Ų131.373%0.72779%0.788SS**  65.6127.6111.668.30000123.6
366S24.8Very low27.9Very low110 Ų110129.4 Ų129.477%0.76979%0.786SS**  trans101154.1139.381.90000120.1
367S25.5Very low28Very low112 Ų112132.1 Ų132.178%0.78379%0.786SS**  trans61.9104.7178.545.40000119.5
368S25.6Very low27.7Very low114 Ų114130.7 Ų130.780%0.79778%0.782SS**  trans-8.5139.4150.2-44.50000120.5G370S368-G370 PolarHBondContact O-N 3.44Å
369P28Very low27.4Very low143 Ų143131 Ų13193%0.92978%0.777SS**  trans-83.2105.8155.732.8-28.6000110.5
370G23.7Very low26.7Very low59 Ų59128.5 Ų128.561%0.60877%0.772SS**  trans-122.7119.3174.500000111.9S368S368-G370 PolarHBondContact O-N 3.44Å
371T24.1Very low26.1Very low130 Ų130129.6 Ų129.680%0.79878%0.777SS**  trans37.9112156.754.30000119.3
372N26.7Very low25.9Very low171 Ų171130.9 Ų130.991%0.91478%0.78SS**  trans-91.8116.8147.6-93.9-8.8000109.3
373D26.6Very low25.6Very low147 Ų147127.2 Ų127.279%0.78677%0.774SS**  trans-150.1147.2163.4-97.1-37.8000106.9
374S26.6Very low25.6Very low100 Ų100126.9 Ų126.970%0.69976%0.764SS**  cis-160.3135.2-20.648.70000109.6
375Q28.7Very low25.9Very low209 Ų209132.6 Ų132.698%0.97778%0.776SS**  trans-163.4122.8164.1-99.2-175.625.100107.8
376G28.9Very low25.9Very low68 Ų68130.6 Ų130.670%0.70176%0.762SS**  cis-178.5177.2-8.100000111.3
377K30.6Very low26.5Very low196 Ų196131.1 Ų131.185%0.85277%0.766SS**  trans67.9121-176.4-63-177.6175.6177.60114.4
378T23.6Very low27.2Very low108 Ų108133 Ų13366%0.66377%0.767SS**  cis63.9119.648.678.70000112.8
379F22Very low27.6Very low180 Ų180135.7 Ų135.779%0.78976%0.764SS**  cis-138.715512.6-93.4-84.1000112.8
380N21.3Very low27.6Very low138 Ų138136.5 Ų136.574%0.73876%0.755SS**  trans0.3131.2154.9-51.7-13.9000119.5
381V22.5Very low27.9Very low134 Ų134139 Ų13981%0.81276%0.763SS**  -177.6111.5110.3150.10000112.3
382V23.1Very low28Very low128 Ų128137.7 Ų137.778%0.77676%0.76SS**  trans41.4125.1136.8-172.50000122.6
383S24.5Very low28Very low98 Ų98136.5 Ų136.569%0.68575%0.748SS**  trans109.3137.9135.3-97.40000124.7
384Q26.2Very low28.2Very low114 Ų114136.8 Ų136.853%0.53374%0.743SS.*  trans60.7115.7145.6-68.3-173.89.400121.8S386Q384-S386 VanDerWaalsContact OE1-CB 3.25Å; Q384-S386 PolarHBondContact OE1-OG 3.16Å
385K35.5Very low28.4Very low221 Ų221138.2 Ų138.296%0.96175%0.747SS**  -90.8107.1126.9-172.8177.2-172.1176.30107.8
386S25.8Very low28.3Very low63 Ų63133.8 Ų133.844%0.44173%0.734SS.*  trans-134.2153.7174.574.30000111.2Q384 L388Q384-S386 VanDerWaalsContact OE1-CB 3.25Å; Q384-S386 PolarHBondContact OE1-OG 3.16Å; S386-L388 PolarHBondContact OG-N 3.47Å
387S36.9Very low28.3Very low121 Ų121137.4 Ų137.485%0.84674%0.736SS**SBendtrans-92.185.2145.7169.40000106.9
388L40Very low28.1Very low152 Ų152134.8 Ų134.880%0.79673%0.732SS**SBendtrans48.1121.7165.1-81.4160.7000119.4S386S386-L388 PolarHBondContact OG-N 3.47Å
389K34.3Very low28.4Very low170 Ų170135.9 Ų135.974%0.73973%0.729SS**  trans105.9143.8159.6-63.6-168168.4-171.80119.4
390E27.2Very low28.6Very low160 Ų160134.8 Ų134.875%0.74872%0.724SS**  trans-70.6164.6-179-59.2111.6119.400113.8
391S30.2Very low29.8Very low110 Ų110133.2 Ų133.277%0.76972%0.721SS**  cis-166.2-161.6-14.550.20000107.2
392S27.3Very low30Very low104 Ų104135.2 Ų135.273%0.72772%0.722SS**  cis-168-177.65.6-139.10000108.5
393E26.7Very low30.1Very low145 Ų145134.3 Ų134.368%0.67872%0.717SS**  cis-151.4-99.2-1.7-163.3-153.4179.300113.1
394K31.1Very low30.1Very low154 Ų154135.6 Ų135.667%0.6772%0.72SS**  trans-79159.2-172.4-83.2173.7-175.179.90114.7
395V29.1Very low30Very low130 Ų130138.6 Ų138.679%0.78873%0.734SS**  cis168.3152.4-16.61210000106.3
396V28.5Very low30.6Very low115 Ų115132.7 Ų132.770%0.69772%0.718SS**  cis-171.3170.2-23.875.60000108.9
397L29Very low30.6Very low144 Ų144138.1 Ų138.175%0.75474%0.736SS**  trans69145.7172-73.4164.8000116.9
398D25.9Very low30.1Very low141 Ų141142.7 Ų142.775%0.75474%0.735SS**  cis-148.9-173.5-3-150.5-4.2000114.3
399E28.5Very low29.5Very low131 Ų131142.8 Ų142.861%0.61274%0.736SS**  trans-52.7127.8-169.5-86.8-92.695.900122
400K26.6Very low29.1Very low157 Ų157145.8 Ų145.868%0.68374%0.742SS**  73.1173.2119.1-111.3-152.4-145.979.70120.4
401P47.9Very low29.1Very low105 Ų105142 Ų14268%0.68273%0.734SS**  -141.3-170.5-111.545.5-25.2000117.3
402Q26.6Very low28.8Very low177 Ų177145.7 Ų145.783%0.82774%0.736SS**  139.5157.2123-156.7-176.367.800115
403V24.1Very low28.8Very low109 Ų109145.8 Ų145.866%0.66174%0.737SS**  trans102.8131.3153.8-166.70000119.5
404T24Very low28.9Very low124 Ų124143.3 Ų143.376%0.76174%0.741SS**  trans64.4111160.944.20000125.1
405H24.3Very low28.8Very low178 Ų178140.8 Ų140.882%0.82474%0.742SS**  3.5164.2113.6-79.5-84.8000120.8
406P47.6Very low28.9Very low97 Ų97143.4 Ų143.463%0.6375%0.746SS**  cis-146.8-171.4-42.842.3-23000115.2
407H27.4Very low28.8Very low176 Ų176142.2 Ų142.282%0.81574%0.743SS**  trans78.3143.6151.8-86.9-49.6000124.4
408R26.2Very low28.8Very low217 Ų217141.6 Ų141.682%0.81975%0.745SS**  trans75.1115.9147.1-77.7-175.1179.9-141.42.5123.5
409L28.1Very low28.8Very low155 Ų155142 Ų14281%0.81275%0.748SS**  42.5121.5121.3-67172.6000123.2
410R23.9Very low29.1Very low233 Ų233145.3 Ų145.388%0.87976%0.755SS**  trans75.6112.9137.3-123.7-168.1-167.5-174.33.5121.4
411S27.7Very low29.2Very low81 Ų81144.5 Ų144.557%0.56675%0.753SS**  trans47.7126.8137.362.60000120.2
412F24.9Very low28.3Very low187 Ų187145.4 Ų145.482%0.8276%0.756SS**  -173.9154.463-103.6-74000114.2
413S27.7Very low28.3Very low106 Ų106141.2 Ų141.274%0.74175%0.752SS**  trans70.2151.8139.1-64.90000125.6
414A27.3Very low28.5Very low93 Ų93141.6 Ų141.677%0.76976%0.759SS**  trans83.3146.2154.700000118.1
415S29.1Very low29.7Very low100 Ų100140.7 Ų140.770%0.69976%0.756SS**  cis-148.9143.811.2-48.80000114.3
416Q32Very low30Very low185 Ų185139.5 Ų139.586%0.86476%0.755SS**  trans48.5149.9132.3-65.3-173.746.200122
417S27.1Very low29.1Very low90 Ų90140.7 Ų140.763%0.62976%0.76SS**  cis-164.81771.841.90000112.5
418T28.1Very low29Very low131 Ų131140 Ų14080%0.80476%0.758SS**  trans74144.7172.770.60000116.6
419D26.3Very low29.3Very low150 Ų150135 Ų13580%0.80275%0.75SS**  cis-145.2-176.4-3.2-140.8-38.4000112.9
420R33.8Very low29.2Very low201 Ų201139.3 Ų139.376%0.75876%0.756SS**  trans-112.1178.3-167.4-32.6174.784.7-143.3-0115.5
421E29.6Very low29.5Very low140 Ų140135 Ų13565%0.65475%0.749SS**  cis-115-104.6-14.9-76.3-168.115700111.8
422V28.5Very low29.4Very low123 Ų123140.1 Ų140.175%0.74576%0.761SS**  cis-158158.6-4.276.90000112.6
423A26.3Very low29.7Very low89 Ų89137.7 Ų137.774%0.73676%0.762SS**  trans60.696.4162.100000121.6
424S28Very low29.9Very low117 Ų117140.8 Ų140.882%0.81877%0.765SS**  trans-90.9-164.3145.1-48.80000108.9
425P50.4Low30.8Very low106 Ų106141.4 Ų141.469%0.68876%0.76SS**  cis-146.5-1675.833.1-5.8000117.2
426L29.4Very low30.7Very low153 Ų153141.8 Ų141.880%0.80176%0.763SS**  trans72.7153163.5-48.4-179.7000116.1
427T29.8Very low30.5Very low121 Ų121138.5 Ų138.574%0.74276%0.761SS**  cis-164.3177.7-9.917.50000107.2
428E25.5Very low31.5Very low163 Ų163139.7 Ų139.776%0.76277%0.766SS**  cis-156173.97.1-132.6-65.171.900109.2
429V31.7Very low31.5Very low110 Ų110141 Ų14167%0.66777%0.768SS**  trans-91.9134.3177.3176.50000113.4
430R26.3Very low31.6Very low246 Ų246139.6 Ų139.693%0.92877%0.769SS**  trans-154.2156.3147.4-129.8172.6-172.3171.95116.4
431I29.3Very low31.6Very low143 Ų143136.3 Ų136.373%0.73377%0.767SS**  trans-125.2135-176.5-49.3168.7000108.4
432K26.3Very low32.4Very low188 Ų188135.3 Ų135.382%0.81777%0.772SS**  trans154.1164.2134.9-88.2176.8177.7178.60115.3
433T31.5Very low32.6Very low136 Ų136133.9 Ų133.983%0.83477%0.768SS**  trans74.8104.915334.60000120.8
434E30.8Very low33Very low172 Ų172137.9 Ų137.980%0.80477%0.772SS**  trans-70.2-170.2134.9-40.8-169.113600110.6
435P46.8Very low33.1Very low105 Ų105138.2 Ų138.268%0.68276%0.763SS**  cis-136.8-178.2-6.535.8-15.6000115.6
436S26.7Very low32.1Very low109 Ų109139.3 Ų139.376%0.76276%0.761SS**  trans130.4123139.3-54.20000117.5
437S28.9Very low32.3Very low115 Ų115142.7 Ų142.780%0.80476%0.763SS**  trans-6.8162142.4-50.90000120.5
438P46.8Very low32.3Very low115 Ų115144 Ų14475%0.74777%0.771SS**  cis-147.8173.627.543.8-23.7000120.4
439L28.6Very low32.5Very low160 Ų160141.8 Ų141.884%0.83877%0.769SS**  trans0.2138.9147.2-58.7165.3000120
440S28.8Very low32.3Very low119 Ų119143.5 Ų143.583%0.83278%0.779SS**  -176.2149.895.9-72.30000113.6
441D33.9Very low32.3Very low132 Ų132135.2 Ų135.271%0.70677%0.77SS**  trans-95.2155.7164.7-175.348000108.7S443D441-S443 PolarHBondContact OD2-N 2.88Å
442P45.5Very low32.2Very low119 Ų119136.5 Ų136.577%0.77378%0.779SS**  -144.8153.4102.338.4-24000115.8
443S34Very low32.3Very low93 Ų93132.7 Ų132.765%0.6578%0.782SS**  trans-69.8157.9162.3-56.30000112.9D441D441-S443 PolarHBondContact OD2-N 2.88Å
444E34.9Very low32.2Very low174 Ų174131.5 Ų131.581%0.81378%0.779SS**  -174.4143.5122.9-101.6-169.3168.300116.6
445I29.6Very low32.1Very low123 Ų123129.5 Ų129.563%0.63178%0.779SS**  trans70.4101.6138.7-65173.3000123.3
446I28.1Very low31.3Very low129 Ų129129.1 Ų129.166%0.66278%0.779SS**  52.6108.5122.1-53.3170.6000121.5
447R34.5Very low31.4Very low224 Ų224130.9 Ų130.985%0.84579%0.785SS**  34130.6127.9-46.2176.7-173.7-151.2-0.3121.2
448V29.9Very low31.3Very low148 Ų148131 Ų13190%0.89778%0.777SS**  trans-124.6160.5143.9179.40000108.7
449T29.6Very low30.6Very low117 Ų117133.4 Ų133.472%0.71878%0.776SS**  trans-122.6175.4-165.845.40000114
450V27.3Very low30.5Very low146 Ų146132.1 Ų132.189%0.88577%0.77SS**  trans84.6135.5166.1-168.40000116.3
451G25.9Very low30.3Very low72 Ų72135.6 Ų135.674%0.74277%0.77SS**  trans150.677.4166.800000115.3
452D28.1Very low29.8Very low170 Ų170134.6 Ų134.691%0.90977%0.769SS**  trans-79.5138.3169.8-60.9-81.3000112.1
453A28.8Very low28.8Very low108 Ų108139.1 Ų139.189%0.89378%0.777SS**  trans-160137.8155.300000111
454S28.3Very low28.4Very low111 Ų111142 Ų14278%0.77678%0.778SS**  trans-121.2151.6177.356.90000111.1
455T29.1Very low28Very low131 Ų131139.7 Ų139.780%0.80478%0.776SS**  trans165.2119.3148.2400000107.2
456S29.9Very low28Very low97 Ų97140.6 Ų140.668%0.67878%0.777SS**  cis85.6110.848.1750000114.4
457T27.9Very low27.9Very low145 Ų145140.3 Ų140.389%0.8978%0.777SS**  trans173.7160.8139.734.40000110.8
458D28.6Very low27.4Very low118 Ų118136.6 Ų136.663%0.63177%0.774SS**  -166.8156.7-51.8-153.25.3000110.3
459K30.9Very low27.4Very low166 Ų166136.4 Ų136.472%0.72276%0.763SS**  trans65.4167.3165.3-62.3147.7-172.8164.20119.2
460D26.2Very low27.3Very low132 Ų132141.4 Ų141.471%0.70677%0.769SS**  cis163.8172.6-44.8-102.9-44.2000110.2
461F24.4Very low27.4Very low192 Ų192141.2 Ų141.284%0.84276%0.758SS**  trans85.3105.7-177.4-59.6-72.1000114.7
462T24.3Very low27.9Very low112 Ų112143.8 Ų143.869%0.68776%0.762SS**  cis90116.532.4-500000114.6
463F24.6Very low28Very low214 Ų214138.8 Ų138.894%0.93974%0.74SS**  trans-149.4160.6146.9-115.1-81.6000110.2
464K25.7Very low27.9Very low154 Ų154144.8 Ų144.867%0.6774%0.739SS**  trans-122.1160.6-169.4-99.5-171.6157.6-148.40113E466K464-E466 IonicContact NZ-OE1 2.67Å; K464-E466 PolarHBondContact NZ-OE1 3.12Å
465T25.5Very low28.2Very low125 Ų125147.4 Ų147.477%0.76774%0.744SS**  165.488.2126.3-690000106.9
466E30.1Very low28.5Very low142 Ų142147 Ų14766%0.66474%0.744SS**  78.4115.897.8-73.5-178.7179.600114.7K464K464-E466 IonicContact NZ-OE1 2.67Å; K464-E466 PolarHBondContact NZ-OE1 3.12Å
467D26.7Very low28.3Very low122 Ų122146.8 Ų146.865%0.65275%0.748SS**  cis-135-88.6-13.2-175.8-102.1000115.2H469D467-H469 IonicContact OD1-CE1 2.8Å; D467-H469 PolarHBondContact OD1-CE1 2.88Å; D467-H469 IonicContact OD1-ND1 3.15Å; D467-H469 PolarHBondContact OD1-ND1 3.42Å
468D24.3Very low28.5Very low146 Ų146149.4 Ų149.478%0.78175%0.747SS**  cis-137.4165.65.2-174.626.7000111.7
469H29.2Very low28.5Very low144 Ų144155.8 Ų155.867%0.66776%0.762SS**  trans-95.5149.2-162.6-71.19.4000115.9D467D467-H469 IonicContact OD1-CE1 2.8Å; D467-H469 PolarHBondContact OD1-CE1 2.88Å; D467-H469 IonicContact OD1-ND1 3.15Å; D467-H469 PolarHBondContact OD1-ND1 3.42Å
470R27.5Very low28.3Very low223 Ų223158.2 Ų158.284%0.84277%0.767SS**  cis-163.8143.9-30-154.3174.4-173.2172.84.3109.9
471E29.7Very low28.2Very low142 Ų142160.4 Ų160.466%0.66477%0.77SS**  trans-73.9168.6170-146-161.9-108.100111.5S473E471-S473 WeakPolarHBondContact OE2-CB 3.19Å; E471-S473 PolarHBondContact OE2-N 2.88Å; E471-S473 PolarHBondContact OE2-OG 2.38Å
472P37.1Very low28.4Very low125 Ų125159.3 Ų159.381%0.81277%0.768SS**  -148.7145.187.438.1-20.3000117.6
473S29.1Very low28.4Very low65 Ų65158.2 Ų158.246%0.45577%0.77SS.*  trans-84.8161.2165.754.90000113.5E471E471-S473 WeakPolarHBondContact OE2-CB 3.19Å; E471-S473 PolarHBondContact OE2-N 2.88Å; E471-S473 PolarHBondContact OE2-OG 2.38Å
474R26.2Very low28.6Very low234 Ų234155.1 Ų155.188%0.88376%0.763SS**  171.2153.5128.8-89.2150.5-154.3-107.5-0.7114.9
475L36.1Very low28.6Very low167 Ų167158.8 Ų158.887%0.87477%0.773SS**  trans-96.4163.2169.3-54.8169000109.3
476P34.9Very low28.8Very low123 Ų123163.8 Ų163.880%0.79978%0.778SS**  -160.9167.986.441.9-21.1000119.8
477A25.7Very low28.9Very low92 Ų92164.9 Ų164.976%0.7679%0.787SS**  trans56.4111.6139.400000125
478K32.3Very low29.7Very low199 Ų199164 Ų16487%0.86579%0.788SS**  trans20.3121.3134.5-61173.6-179.21700120.5
479R28.3Very low29.7Very low252 Ų252167 Ų16795%0.95179%0.794SS**  -157.8-174.3127.1-123.6167.1-78.6-162.60.2114.4
480R27.1Very low30Very low218 Ų218169.4 Ų169.482%0.82380%0.803SS**  trans-106.7-175-161.6-71.7-178.7174.1169.2-2.1113.8
481F24.4Very low30Very low177 Ų177165.7 Ų165.778%0.77679%0.793SS**  trans92.5131.2169.2-64.1-88.6000113.4
482Q27Very low30.1Very low169 Ų169166.1 Ų166.179%0.7980%0.799SS**  cis120.8153.620.7-1751685400107.6
483A25.6Very low29.4Very low89 Ų89169.1 Ų169.174%0.73680%0.799SS**  trans-60.9162.9-17700000112.2
484D27.2Very low29.3Very low149 Ų149171.7 Ų171.780%0.79781%0.812SS**  cis-164.6-174.638.1-169.520.8000113.4
485R25.9Very low29.3Very low232 Ų232166.7 Ų166.788%0.87580%0.803SS**  trans84.2165.1166.9-65.1-172.5162.8-132.8-2.8118.7
486R30.9Very low28.9Very low229 Ų229164.9 Ų164.986%0.86479%0.79SS**  trans-137.3132.9-169.4-59175.3178.1-179-0.7111.7
487L31.8Very low28.6Very low165 Ų165167.2 Ų167.286%0.86479%0.79SS**  trans61.3170.8145.8-64169.5000117.4
488P43.3Very low28.5Very low104 Ų104166.1 Ų166.168%0.67579%0.788SS**  cis-137170.33.742.3-24.8000119.1
489F25.2Very low28Very low208 Ų208162.7 Ų162.791%0.91279%0.789SS**  trans66.9167.7147.2-74.4-54.4000125.1
490K35.3Very low28.7Very low196 Ų196157 Ų15785%0.85279%0.785SS**  trans-112.1166-165.9-54.5176175.2-177.70112.8
491K26.4Very low28.7Very low144 Ų144150 Ų15063%0.62678%0.781SS**  -158.4-174.8128.4-112.8169.3-175174.80112.7D518 F519K491-D518 IonicContact NZ-OD2 2.63Å; K491-D518 PolarHBondContact NZ-OD2 2.67Å; K491-F519 HydrophobicContact CD-CE2 4.47Å; K491-F519 HydrophobicContact CD-CZ 3.87Å; K491-F519 VanDerWaalsContact NZ-CE2 3.32Å
492L32.3Very low28.9Very low151 Ų151146.5 Ų146.579%0.79178%0.778SS**  trans-147.6151-149.3176.473.6000113.5
493K23.3Very low29.1Very low188 Ų188145.9 Ų145.982%0.81778%0.78SS**  trans-152.3145.7151.5-89.7-163.4175.4-176.90108.8
494V27.1Very low29.5Very low120 Ų120148.1 Ų148.173%0.72778%0.78SS**  cis80.1124.427.8179.70000111.9
495N25.7Very low29.8Very low128 Ų128147.2 Ų147.268%0.68478%0.775SS**  cis-158.7177.3-4.4-172.446.5000108.8
496E28Very low30Very low130 Ų130145.3 Ų145.361%0.60777%0.774SS**  156.8141.9125.6-83.4-66.183.500116.5
497Q27.1Very low30.3Very low171 Ų171141.9 Ų141.980%0.79977%0.767SS**  trans65.2140.4149.1-64.8158.230.300121.3
498G23.6Very low30.3Very low70 Ų70141 Ų14172%0.72276%0.759SS**  trans-163.9-168.8177.900000114.5
499S21.9Very low29.8Very low127 Ų127139 Ų13989%0.88876%0.757SS**  trans66163.6172-70.70000117.5
500P44.5Very low29.8Very low132 Ų132133.9 Ų133.986%0.85775%0.747SS**  cis-131.917910.842.8-26.8000117
501G26.3Very low29.5Very low72 Ų72130.1 Ų130.174%0.74275%0.745SS**  trans160.994.6160.400000119.1
502S29.3Very low30.5Very low102 Ų102128.3 Ų128.371%0.71375%0.748SS**  trans48.610515464.50000123
503D30.5Very low30.6Very low156 Ų156126.7 Ų126.783%0.83475%0.745SS**  45.3141.9112.1-30.8-35.1000120.6
504D34.9Very low31Very low137 Ų137125.1 Ų125.173%0.73374%0.74SS**  cis-158.3162.611-156.4-4.7000113.5
505N32Very low31.4Very low129 Ų129125.5 Ų125.569%0.6974%0.737SS**  trans70.2124.7177.5-56.5-88.4000116.5
506F31.6Very low31.7Very low193 Ų193126.7 Ų126.785%0.84674%0.743SS**  cis-160.1178.86.9-160-103.8000113
507E36.9Very low32.2Very low156 Ų156124.6 Ų124.673%0.72975%0.748SS**  trans-72.6175.5177.2-73.9-72.5-171.300114.5
508E32.2Very low32.4Very low148 Ų148122 Ų12269%0.69274%0.74SS**  cis-144.2-178.520.3-158.3-104.4112.600113.9S510E508-S510 WeakPolarHBondContact OE1-CB 3.37Å; E508-S510 PolarHBondContact OE1-OG 3.05Å
509G31.3Very low32.5Very low61 Ų61125.8 Ų125.863%0.62974%0.737SS**  trans-95.9-137.4-178.100000116.4
510S26.8Very low33.8Very low100 Ų100124.6 Ų124.670%0.69973%0.726SS**  cis-145.8174.518-95.50000115E508E508-S510 WeakPolarHBondContact OE1-CB 3.37Å; E508-S510 PolarHBondContact OE1-OG 3.05Å
511S28.2Very low33.1Very low117 Ų117125.5 Ų125.582%0.81872%0.724SS**  trans-165.1-155.3-175-76.30000109.1
512P46.3Very low33.6Very low106 Ų106126.7 Ų126.769%0.68872%0.721SS**  cis-143.1-171.7-6.937.9-14.6000117.3
513T35Very low33.5Very low118 Ų118129.5 Ų129.572%0.72473%0.728SS**  trans71.3175.6149.3440000120.8
514H31.1Very low33.6Very low154 Ų154127.6 Ų127.671%0.71372%0.721SS**  cis-154.9131.320.7-150.7-122.7000111
515L37.1Very low33.4Very low129 Ų129126.1 Ų126.168%0.67572%0.722SS**  58155.298-56.3-165000118.4
516D32.4Very low33.4Very low152 Ų152127.9 Ų127.981%0.81372%0.724SS**  cis-172.4-175.7-39.3-140.10.5000107.2
517A38.5Very low33.3Very low86 Ų86124.4 Ų124.471%0.71171%0.714SS**  cis-148.8-103.70.100000114.8
518D30.5Very low33Very low116 Ų116125.7 Ų125.762%0.6272%0.72SS**  trans-164176.2-152.7-155.8-17.3000115.4K491K491-D518 IonicContact NZ-OD2 2.63Å; K491-D518 PolarHBondContact NZ-OD2 2.67Å
519F25.3Very low32.8Very low150 Ų150129.4 Ų129.466%0.65873%0.729SS**  trans86.1157.1158.9-70.5-65.8000123.8K491K491-F519 HydrophobicContact CD-CE2 4.47Å; K491-F519 HydrophobicContact CD-CZ 3.87Å; K491-F519 VanDerWaalsContact NZ-CE2 3.32Å
520P49.3Very low32.8Very low102 Ų102130.6 Ų130.666%0.66273%0.728SS**  cis-135.9174.7-20.137.9-19.6000116.9
521D29.8Very low33Very low152 Ų152133.8 Ų133.881%0.81373%0.732SS**  trans38.7155.1145.3-68.8-16.1000124.4
522S36.1Very low33.1Very low97 Ų97135.2 Ų135.268%0.67873%0.727SS**  cis-178.2134.2-24.558.50000110.4
523D28.6Very low32.7Very low161 Ų161137.9 Ų137.986%0.86173%0.73SS**  trans-172.4178.6133.9-131.4-33.6000115.7
524V33Very low32.4Very low115 Ų115141.2 Ų141.270%0.69774%0.738SS**  trans-91.3153.2-157.1158.90000117.3
525S30Very low33.2Very low107 Ų107138 Ų13875%0.74874%0.738SS**  trans74.6154.7160.7-74.90000119.7
526K31.6Very low33Very low166 Ų166142.8 Ų142.872%0.72275%0.747SS**  cis-170.2144.8-19.7169.2172.1171-178.70110.8
527D28.6Very low33.5Very low119 Ų119140.7 Ų140.764%0.63674%0.742SS**  trans58.3125.8163.6-61.7-6.7000122.4
528E31.1Very low34Very low184 Ų184141.1 Ų141.186%0.8673%0.732SS**  trans43.1114.3141.9-55.2-168.9118.400122.9
529Y28.2Very low35.3Very low225 Ų225143.2 Ų143.288%0.88274%0.736SS**  -154.3172.8102.2-158.1-111.2000112.2
530S31.2Very low37.7Very low86 Ų86143.4 Ų143.460%0.60174%0.736SS**  trans-88.3148.4-170-53.60000113.9
531E30.8Very low38.9Very low168 Ų168141.9 Ų141.979%0.78572%0.719SS**  -165156.1110.1-113.7-172155.500116.4
532M30.2Very low41.2Very low147 Ų147141.3 Ų141.372%0.72471%0.71SS**  trans46.2142.1157.4-102.8172.4-77.600125.9
533E38.3Very low43.3Very low161 Ų161136.7 Ų136.775%0.75268%0.678SS**  trans19.8125146-76.6-66.5139.800121.3
534E29.1Very low45.3Very low189 Ų189138.4 Ų138.488%0.88368%0.677SS**  -158.3147.3114.9-125-171.4-163.400114.4R536E534-R536 PolarHBondContact O-N 3.39Å
535A46.6Very low46.8Very low87 Ų87139 Ų13972%0.71967%0.672SS**  trans-81.7102.8-172.600000113.3
536R34.4Very low48.8Very low228 Ų228136.2 Ų136.286%0.8665%0.652SS**  trans-49.3131.1-179.4-71.1-177.6175.9167.70.4113.4E534 N538E534-R536 PolarHBondContact O-N 3.39Å; R536-N538 PolarHBondContact O-N 2.55Å
537P43.3Very low50.7Low108 Ų108134.3 Ų134.370%0.70165%0.649SS**  trans-67.5128.9-168.124.5-34.5000112.9K539P537-K539 VanDerWaalsContact C-N 3.31Å; P537-K539 PolarHBondContact O-N 2.93Å
538N48.3Very low52.7Low95 Ų95134.7 Ų134.751%0.50865%0.645SS.*  trans-70.981.7174.1-85.7-116.6000110.3R536 K540 R551R536-N538 PolarHBondContact O-N 2.55Å; N538-K540 PolarHBondContact O-N 2.71Å; N538-K540 VanDerWaalsContact O-N 3.13Å; N538-R551 PolarHBondContact OD1-NE 3.15Å; N538-R551 PolarHBondContact OD1-NH2 3.31Å
539K57.3Low54.9Low160 Ų160130.4 Ų130.470%0.69663%0.627SS**  trans-57.3119173.9-72.2-169.9175.6-175.80109.8P537 F541P537-K539 VanDerWaalsContact C-N 3.31Å; P537-K539 PolarHBondContact O-N 2.93Å; K539-F541 HydrophobicContact CB-CE2 4.3Å; K539-F541 HydrophobicContact CB-CZ 4.11Å; K539-F541 VanDerWaalsContact O-CD2 3.29Å; K539-F541 WeakPolarHBondContact O-CD2 3.33Å; K539-F541 WeakPolarHBondContact O-CE2 3.14Å
540K76.3Confident57.5Low155 Ų155122 Ų12267%0.67460%0.595SS**  trans-97.1111.3-171.3-83.5171-173.2171.90109.9N538 I549N538-K540 PolarHBondContact O-N 2.71Å; N538-K540 VanDerWaalsContact O-N 3.13Å; K540-I549 HydrophobicContact CB-CG2 3.57Å; K540-I549 HydrophobicContact CD-CG2 4.28Å; K540-I549 HydrophobicContact CG-CG2 3.9Å
541F74.8Confident59.7Low69 Ų69127.4 Ų127.430%0.30360%0.603SS.*EExtended strand (participates in β ladder)trans-91.1106.6-174.9-59.4-82.6000110.7K539 F550 S552 T553 L556K539-F541 HydrophobicContact CB-CE2 4.3Å; K539-F541 HydrophobicContact CB-CZ 4.11Å; K539-F541 VanDerWaalsContact O-CD2 3.29Å; K539-F541 WeakPolarHBondContact O-CD2 3.33Å; K539-F541 WeakPolarHBondContact O-CE2 3.14Å; F541-F550 PolarHBondContact N-O 3.12Å; F541-F550 PolarHBondContact O-N 2.96Å; F541-S552 VanDerWaalsContact CD2-C 3.4Å; F541-T553 HydrophobicContact CD1-CG2 3.58Å; F541-T553 HydrophobicContact CD2-CG2 4.4Å; F541-T553 HydrophobicContact CE1-CG2 3.39Å; F541-T553 HydrophobicContact CE2-CG2 4.23Å; F541-T553 HydrophobicContact CG-CG2 4.1Å; F541-T553 HydrophobicContact CZ-CG2 3.74Å; F541-L556 HydrophobicContact CB-CB 4.12Å; F541-L556 HydrophobicContact CB-CD2 3.88Å
542K78.1Confident62.1Low140 Ų140122 Ų12261%0.60958%0.584SS**EExtended strand (participates in β ladder)trans-84.1143.7-179.5-52.1-170.6-177.4176.10111.7K548 I549 L556K542-K548 CarbonylContact C-O 3.22Å; K542-I549 HydrophobicContact CG-CD1 4.37Å; K542-I549 HydrophobicContact CG-CG1 4.13Å; K542-L556 WeakPolarHBondContact O-CD2 3.48Å
543C80.6Confident64.3Low1 Ų1118.8 Ų118.81%0.00757%0.572CS.*  trans-78.6126171.5-177.30000111.8H545 L547 K548 F550 L556 H559C543-H545 PolarHBondContact O-N 3.16Å; C543-H545 PolarHBondContact SG-N 3.3Å; C543-L547 WeakPolarHBondContact O-CA 3.35Å; C543-L547 PolarHBondContact O-N 2.84Å; C543-K548 PolarHBondContact N-O 3.41Å; C543-F550 HydrophobicContact CB-CE2 4.48Å; C543-L556 VanDerWaalsContact CA-CD1 3.46Å; C543-L556 HydrophobicContact CB-CD1 3.69Å; C543-H559 WeakPolarHBondContact CB-NE2 3.38Å; C543-H559 VanDerWaalsContact SG-CD2 3.55Å; C543-H559 PolarHBondContact SG-NE2 3.15Å
544K69Low66.1Low197 Ų197114 Ų11486%0.85756%0.56SS**THydrogen-bonded Turntrans-63.1-23177.8-67.1-168175.7-170.70114
545H65.9Low68.5Low127 Ų127105.7 Ų105.759%0.58853%0.525SS*.THydrogen-bonded Turntrans-106.3-10.5-172.1-53.6-81.5000115.7C543 H564C543-H545 PolarHBondContact O-N 3.16Å; C543-H545 PolarHBondContact SG-N 3.3Å; H545-H564 HydrophobicContact CB-CB 4Å; H545-H564 VanDerWaalsContact CB-CG 3.42Å; H545-H564 VanDerWaalsContact CB-ND1 3.28Å; H545-H564 WeakPolarHBondContact CB-ND1 3.38Å; H545-H564 PolarHBondContact O-CE1 3.31Å
546C71.3Confident70.2Confident48 Ų48103 Ų10332%0.32450%0.498SS..THydrogen-bonded Turntrans-152.419.9166.973.70000114.3K548 H559 H564C546-K548 PolarHBondContact O-N 3.24Å; C546-H559 PolarHBondContact SG-CE1 3.11Å; C546-H559 PolarHBondContact SG-NE2 3.38Å; C546-H564 PolarHBondContact SG-NE2 3.47Å
547L72.1Confident71.8Confident126 Ų12699.1 Ų99.166%0.6649%0.489SS*.  trans59.7-2.5172.6-53.2178.8000117C543 I549C543-L547 WeakPolarHBondContact O-CA 3.35Å; C543-L547 PolarHBondContact O-N 2.84Å; L547-I549 WeakPolarHBondContact O-CG1 3.24Å; L547-I549 PolarHBondContact O-N 3.3Å
548K70.7Confident73.1Confident127 Ų127101.9 Ų101.955%0.55249%0.486SS*.  trans-54.6135.1177.1-74.7-179.7-178.7172.10111.9K542 C543 C546 F550K542-K548 CarbonylContact C-O 3.22Å; C543-K548 PolarHBondContact N-O 3.41Å; C546-K548 PolarHBondContact O-N 3.24Å; K548-F550 HydrophobicContact CB-CE2 3.75Å; K548-F550 HydrophobicContact CB-CZ 3.98Å; K548-F550 WeakPolarHBondContact O-CD2 3.29Å; K548-F550 VanDerWaalsContact O-CE2 3.27Å; K548-F550 WeakPolarHBondContact O-CE2 3.19Å
549I75.9Confident74.5Confident95 Ų9597.9 Ų97.949%0.48746%0.464SS..EExtended strand (participates in β ladder)trans-105.3126-168.3-47.9-170.6000110.5K540 K542 L547K540-I549 HydrophobicContact CB-CG2 3.57Å; K540-I549 HydrophobicContact CD-CG2 4.28Å; K540-I549 HydrophobicContact CG-CG2 3.9Å; K542-I549 HydrophobicContact CG-CD1 4.37Å; K542-I549 HydrophobicContact CG-CG1 4.13Å; L547-I549 WeakPolarHBondContact O-CG1 3.24Å; L547-I549 PolarHBondContact O-N 3.3Å
550F82.4Confident75.1Confident49 Ų4992.3 Ų92.322%0.21544%0.444CS..EExtended strand (participates in β ladder)trans-115145.1-178.1-61.6-86.5000111.3F541 C543 K548 S552 L556 H559F541-F550 PolarHBondContact N-O 3.12Å; F541-F550 PolarHBondContact O-N 2.96Å; C543-F550 HydrophobicContact CB-CE2 4.48Å; K548-F550 HydrophobicContact CB-CE2 3.75Å; K548-F550 HydrophobicContact CB-CZ 3.98Å; K548-F550 WeakPolarHBondContact O-CD2 3.29Å; K548-F550 VanDerWaalsContact O-CE2 3.27Å; K548-F550 WeakPolarHBondContact O-CE2 3.19Å; F550-S552 PolarHBondContact O-N 3.45Å; F550-L556 HydrophobicContact CB-CB 4.2Å; F550-L556 HydrophobicContact CD2-CB 4.01Å; F550-L556 HydrophobicContact CD2-CD1 4.03Å; F550-L556 HydrophobicContact CE2-CD1 4.34Å; F550-L556 HydrophobicContact CG-CB 4.27Å; F550-H559 HydrophobicContact CE1-CB 3.82Å; F550-H559 HydrophobicContact CE2-CB 3.79Å; F550-H559 AromaticContact CE2-CD2 3.28Å; F550-H559 WeakPolarHBondContact CE2-CD2 2.94Å; F550-H559 AromaticContact CE2-CG 3.57Å; F550-H559 HydrophobicContact CZ-CB 3.33Å; F550-H559 AromaticContact CZ-CD2 3.49Å; F550-H559 VanDerWaalsContact CZ-CD2 3.49Å; F550-H559 WeakPolarHBondContact CZ-CD2 3.41Å; F550-H559 AromaticContact CZ-CG 3.25Å; F550-H559 AromaticContact CZ-ND1 3.93Å
551R78.3Confident74.7Confident199 Ų19989.4 Ų89.475%0.75144%0.435SS*.SBendtrans-80.84.1178-53.4-174.381.2130-2.6113.5N538N538-R551 PolarHBondContact OD1-NE 3.15Å; N538-R551 PolarHBondContact OD1-NH2 3.31Å
552S81.6Confident73.9Confident55 Ų5588.9 Ų88.939%0.38544%0.435SS..SBendtrans-158.2152.2174.163.80000111.9F541 F550 A554 G555 L556F541-S552 VanDerWaalsContact CD2-C 3.4Å; F550-S552 PolarHBondContact O-N 3.45Å; S552-A554 VanDerWaalsContact C-N 3.29Å; S552-A554 PolarHBondContact O-N 3.39Å; S552-G555 WeakPolarHBondContact O-CA 3.44Å; S552-G555 PolarHBondContact O-N 3.19Å; S552-G555 PolarHBondContact OG-N 3.31Å; S552-L556 PolarHBondContact O-N 3.18Å; S552-L556 VanDerWaalsContact O-N 3.11Å
553T76.6Confident73Confident78 Ų7889.5 Ų89.548%0.47943%0.434SS..Hα-helixtrans-55.5-41.8172.345.20000112.3F541 G555 L556 H557F541-T553 HydrophobicContact CD1-CG2 3.58Å; F541-T553 HydrophobicContact CD2-CG2 4.4Å; F541-T553 HydrophobicContact CE1-CG2 3.39Å; F541-T553 HydrophobicContact CE2-CG2 4.23Å; F541-T553 HydrophobicContact CG-CG2 4.1Å; F541-T553 HydrophobicContact CZ-CG2 3.74Å; T553-G555 PolarHBondContact O-N 3.32Å; T553-L556 WeakPolarHBondContact O-CB 3.41Å; T553-L556 PolarHBondContact O-N 2.8Å; T553-L556 VanDerWaalsContact O-N 3.13Å; T553-H557 PolarHBondContact O-N 3.12Å
554A75.7Confident72.1Confident62 Ų6292.3 Ų92.351%0.51245%0.447SS..Hα-helixtrans-68.4-19.6176.500000114S552 R558S552-A554 VanDerWaalsContact C-N 3.29Å; S552-A554 PolarHBondContact O-N 3.39Å; A554-R558 WeakPolarHBondContact O-CB 3.14Å
555G78.7Confident71.6Confident13 Ų1384.9 Ų84.913%0.13442%0.417CS..Hα-helixtrans-74.2-48166.400000111.3S552 T553 H559S552-G555 WeakPolarHBondContact O-CA 3.44Å; S552-G555 PolarHBondContact O-N 3.19Å; S552-G555 PolarHBondContact OG-N 3.31Å; T553-G555 PolarHBondContact O-N 3.32Å; G555-H559 PolarHBondContact O-N 2.71Å; G555-H559 VanDerWaalsContact O-N 3.14Å
556L83.6Confident71Confident30 Ų3083.5 Ų83.516%0.15742%0.419CS..Hα-helixtrans-60.9-53.2177.9170.958.6000112.5F541 K542 C543 F550 S552 T553 R558 H559 V560F541-L556 HydrophobicContact CB-CB 4.12Å; F541-L556 HydrophobicContact CB-CD2 3.88Å; K542-L556 WeakPolarHBondContact O-CD2 3.48Å; C543-L556 VanDerWaalsContact CA-CD1 3.46Å; C543-L556 HydrophobicContact CB-CD1 3.69Å; F550-L556 HydrophobicContact CB-CB 4.2Å; F550-L556 HydrophobicContact CD2-CB 4.01Å; F550-L556 HydrophobicContact CD2-CD1 4.03Å; F550-L556 HydrophobicContact CE2-CD1 4.34Å; F550-L556 HydrophobicContact CG-CB 4.27Å; S552-L556 PolarHBondContact O-N 3.18Å; S552-L556 VanDerWaalsContact O-N 3.11Å; T553-L556 WeakPolarHBondContact O-CB 3.41Å; T553-L556 PolarHBondContact O-N 2.8Å; T553-L556 VanDerWaalsContact O-N 3.13Å; L556-R558 VanDerWaalsContact C-N 3.27Å; L556-R558 PolarHBondContact O-N 3.33Å; L556-H559 WeakPolarHBondContact O-CA 3.15Å; L556-H559 WeakPolarHBondContact O-CB 3.28Å; L556-H559 PolarHBondContact O-N 3.01Å; L556-V560 HydrophobicContact CD1-CG2 3.69Å; L556-V560 HydrophobicContact CG-CG2 4.32Å; L556-V560 PolarHBondContact O-N 3.16Å
557H67.9Low70.3Confident147 Ų14788.3 Ų88.368%0.68144%0.437SS*.Hα-helixtrans-55.4-42.7-179.7-105.4-98.9000112.3T553 H559 V560 N561T553-H557 PolarHBondContact O-N 3.12Å; H557-H559 VanDerWaalsContact C-N 3.33Å; H557-H559 PolarHBondContact O-N 2.95Å; H557-V560 PolarHBondContact O-N 3.48Å; H557-N561 VanDerWaalsContact O-CB 3.32Å; H557-N561 WeakPolarHBondContact O-CB 3.39Å; H557-N561 PolarHBondContact O-N 3.47Å
558R70.9Confident69.7Low166 Ų16684.4 Ų84.463%0.62641%0.414SS*.Hα-helixtrans-62.7-40.8176.6-167.6-165.1-421738.4111.6A554 L556 M562A554-R558 WeakPolarHBondContact O-CB 3.14Å; L556-R558 VanDerWaalsContact C-N 3.27Å; L556-R558 PolarHBondContact O-N 3.33Å; R558-M562 HydrophobicContact CG-SD 4.12Å; R558-M562 WeakPolarHBondContact O-CB 3.29Å; R558-M562 WeakPolarHBondContact O-CG 3.32Å; R558-M562 PolarHBondContact O-N 3.24Å
559H77.6Confident69.3Low12 Ų1281.1 Ų81.16%0.05641%0.406CS..Hα-helixtrans-69.2-46.1177.4160.165.7000112.2C543 C546 F550 G555 L556 H557 N561 M562 Y563 H564C543-H559 WeakPolarHBondContact CB-NE2 3.38Å; C543-H559 VanDerWaalsContact SG-CD2 3.55Å; C543-H559 PolarHBondContact SG-NE2 3.15Å; C546-H559 PolarHBondContact SG-CE1 3.11Å; C546-H559 PolarHBondContact SG-NE2 3.38Å; F550-H559 HydrophobicContact CE1-CB 3.82Å; F550-H559 HydrophobicContact CE2-CB 3.79Å; F550-H559 AromaticContact CE2-CD2 3.28Å; F550-H559 WeakPolarHBondContact CE2-CD2 2.94Å; F550-H559 AromaticContact CE2-CG 3.57Å; F550-H559 HydrophobicContact CZ-CB 3.33Å; F550-H559 AromaticContact CZ-CD2 3.49Å; F550-H559 VanDerWaalsContact CZ-CD2 3.49Å; F550-H559 WeakPolarHBondContact CZ-CD2 3.41Å; F550-H559 AromaticContact CZ-CG 3.25Å; F550-H559 AromaticContact CZ-ND1 3.93Å; G555-H559 PolarHBondContact O-N 2.71Å; G555-H559 VanDerWaalsContact O-N 3.14Å; L556-H559 WeakPolarHBondContact O-CA 3.15Å; L556-H559 WeakPolarHBondContact O-CB 3.28Å; L556-H559 PolarHBondContact O-N 3.01Å; H557-H559 VanDerWaalsContact C-N 3.33Å; H557-H559 PolarHBondContact O-N 2.95Å; H559-N561 VanDerWaalsContact C-N 3.33Å; H559-N561 PolarHBondContact O-N 2.92Å; H559-M562 PolarHBondContact O-N 3.26Å; H559-M562 VanDerWaalsContact O-N 3.15Å; H559-Y563 AromaticContact ND1-CD2 3.3Å; H559-Y563 VanDerWaalsContact ND1-CD2 3.3Å; H559-Y563 WeakPolarHBondContact ND1-CD2 3.41Å; H559-Y563 AromaticContact ND1-CG 3.89Å; H559-Y563 WeakPolarHBondContact O-CD2 3.35Å; H559-Y563 PolarHBondContact O-N 3.5Å; H559-H564 AromaticContact CE1-CD2 3.86Å; H559-H564 AromaticContact CE1-NE2 3.56Å; H559-H564 AromaticContact NE2-CD2 3.69Å; H559-H564 AromaticContact NE2-NE2 3.52Å
560V70Confident68.7Low43 Ų4378.3 Ų78.326%0.26139%0.389SS..Hα-helixtrans-55.9-50.3174.2175.50000109.9L556 H557 M562 Y563 H564 N565L556-V560 HydrophobicContact CD1-CG2 3.69Å; L556-V560 HydrophobicContact CG-CG2 4.32Å; L556-V560 PolarHBondContact O-N 3.16Å; H557-V560 PolarHBondContact O-N 3.48Å; V560-M562 VanDerWaalsContact C-N 3.28Å; V560-M562 PolarHBondContact O-N 3.1Å; V560-Y563 PolarHBondContact O-N 3.44Å; V560-H564 HydrophobicContact CG1-CB 4.4Å; V560-H564 CarbonylContact O-C 3.43Å; V560-H564 WeakPolarHBondContact O-CA 3.23Å; V560-H564 PolarHBondContact O-N 3.06Å; V560-N565 PolarHBondContact O-N 3.29Å
561N66.9Low68.1Low93 Ų9377.5 Ų77.550%0.49739%0.392SS..Hα-helixtrans-68.9-22.2-179.7-157.127.4000114H557 H559 N565H557-N561 VanDerWaalsContact O-CB 3.32Å; H557-N561 WeakPolarHBondContact O-CB 3.39Å; H557-N561 PolarHBondContact O-N 3.47Å; H559-N561 VanDerWaalsContact C-N 3.33Å; H559-N561 PolarHBondContact O-N 2.92Å; N561-N565 WeakPolarHBondContact OD1-CB 3.29Å; N561-N565 PolarHBondContact OD1-ND2 2.95Å
562M58.3Low68.1Low59 Ų5968 Ų6829%0.29136%0.356SS..Hα-helixtrans-86.6-31.2176.2-80.6-17661.700114.1R558 H559 V560 K568R558-M562 HydrophobicContact CG-SD 4.12Å; R558-M562 WeakPolarHBondContact O-CB 3.29Å; R558-M562 WeakPolarHBondContact O-CG 3.32Å; R558-M562 PolarHBondContact O-N 3.24Å; H559-M562 PolarHBondContact O-N 3.26Å; H559-M562 VanDerWaalsContact O-N 3.15Å; V560-M562 VanDerWaalsContact C-N 3.28Å; V560-M562 PolarHBondContact O-N 3.1Å; M562-K568 VanDerWaalsContact O-CE 3.25Å; M562-K568 WeakPolarHBondContact O-CE 3.49Å; M562-K568 PolarHBondContact O-NZ 2.98Å
563Y58.8Low67.2Low153 Ų15369.4 Ų69.460%0.636%0.359SS*.Hα-helixtrans-121.2-22.1-167.9-67.5-85.5000114.6H559 V560H559-Y563 AromaticContact ND1-CD2 3.3Å; H559-Y563 VanDerWaalsContact ND1-CD2 3.3Å; H559-Y563 WeakPolarHBondContact ND1-CD2 3.41Å; H559-Y563 AromaticContact ND1-CG 3.89Å; H559-Y563 WeakPolarHBondContact O-CD2 3.35Å; H559-Y563 PolarHBondContact O-N 3.5Å; V560-Y563 PolarHBondContact O-N 3.44Å
564H61Low66.9Low59 Ų5969.9 Ų69.927%0.27336%0.358SS..THydrogen-bonded Turntrans-124.6-19-172.8-61-67.4000114.4H545 C546 H559 V560 P566H545-H564 HydrophobicContact CB-CB 4Å; H545-H564 VanDerWaalsContact CB-CG 3.42Å; H545-H564 VanDerWaalsContact CB-ND1 3.28Å; H545-H564 WeakPolarHBondContact CB-ND1 3.38Å; H545-H564 PolarHBondContact O-CE1 3.31Å; C546-H564 PolarHBondContact SG-NE2 3.47Å; H559-H564 AromaticContact CE1-CD2 3.86Å; H559-H564 AromaticContact CE1-NE2 3.56Å; H559-H564 AromaticContact NE2-CD2 3.69Å; H559-H564 AromaticContact NE2-NE2 3.52Å; V560-H564 HydrophobicContact CG1-CB 4.4Å; V560-H564 CarbonylContact O-C 3.43Å; V560-H564 WeakPolarHBondContact O-CA 3.23Å; V560-H564 PolarHBondContact O-N 3.06Å; H564-P566 VanDerWaalsContact O-CD 3.3Å; H564-P566 WeakPolarHBondContact O-CD 3.24Å
565N59.9Low66.6Low41 Ų4168.9 Ų68.922%0.21935%0.346CS..  trans-75.1120.4167-169.6-1.2000110.3V560 N561 E567V560-N565 PolarHBondContact O-N 3.29Å; N561-N565 WeakPolarHBondContact OD1-CB 3.29Å; N561-N565 PolarHBondContact OD1-ND2 2.95Å; N565-E567 VanDerWaalsContact C-N 3.26Å; N565-E567 WeakPolarHBondContact OD1-CB 3.42Å; N565-E567 WeakPolarHBondContact OD1-CG 3.48Å; N565-E567 PolarHBondContact OD1-N 2.67Å
566P53.6Low65.7Low98 Ų9874.8 Ų74.864%0.63637%0.37SS*.  trans-74.2-10.4171.731.9-36.3000113.5H564 K568 R578H564-P566 VanDerWaalsContact O-CD 3.3Å; H564-P566 WeakPolarHBondContact O-CD 3.24Å; P566-K568 PolarHBondContact O-N 2.87Å; P566-R578 PolarHBondContact O-NH1 2.81Å
567E55.2Low64.9Low149 Ų14979.3 Ų79.370%0.69639%0.389SS*.  trans-75.373.5176.5-59.7-178.914700112.2N565 P569N565-E567 VanDerWaalsContact C-N 3.26Å; N565-E567 WeakPolarHBondContact OD1-CB 3.42Å; N565-E567 WeakPolarHBondContact OD1-CG 3.48Å; N565-E567 PolarHBondContact OD1-N 2.67Å; E567-P569 WeakPolarHBondContact O-CD 3.22Å
568K60.1Low65Low45 Ų4578.4 Ų78.420%0.19638%0.379CS..  trans-108.895.2168-72.1171.7-169.61640107.6M562 P566 Y570 R578M562-K568 VanDerWaalsContact O-CE 3.25Å; M562-K568 WeakPolarHBondContact O-CE 3.49Å; M562-K568 PolarHBondContact O-NZ 2.98Å; P566-K568 PolarHBondContact O-N 2.87Å; K568-Y570 PolarHBondContact O-N 2.87Å; K568-R578 HydrophobicContact CB-CB 3.85Å; K568-R578 HydrophobicContact CD-CB 4.44Å; K568-R578 WeakPolarHBondContact CD-O 3.27Å; K568-R578 PolarHBondContact O-NH2 3.32Å
569P61.8Low65.3Low57 Ų5772.6 Ų72.637%0.3736%0.359SS..  trans-70.1-3.6-169.126.8-34.9000114.5E567 S604E567-P569 WeakPolarHBondContact O-CD 3.22Å; P569-S604 PolarHBondContact O-OG 3.11Å
570Y64.2Low64.4Low36 Ų3675.6 Ų75.614%0.14137%0.373CS..EExtended strand (participates in β ladder)trans-117.3106.5177.5-49.9-70.2000110.4K568 F579 T581 N582 V585 L609K568-Y570 PolarHBondContact O-N 2.87Å; Y570-F579 PolarHBondContact O-N 3.27Å; Y570-T581 VanDerWaalsContact CD2-C 3.5Å; Y570-N582 HydrophobicContact CD1-CB 4.02Å; Y570-N582 HydrophobicContact CD2-CB 4.41Å; Y570-N582 VanDerWaalsContact CD2-N 3.28Å; Y570-N582 HydrophobicContact CE1-CB 4.16Å; Y570-N582 HydrophobicContact CG-CB 4.15Å; Y570-V585 VanDerWaalsContact CB-CG2 3.45Å; Y570-L609 WeakPolarHBondContact OH-CD1 3.19Å
571A68.8Low64.5Low32 Ų3276.2 Ų76.226%0.26438%0.376SS..EExtended strand (participates in β ladder)trans-84.7163.8166.200000110.7K577 R578 V585A571-K577 CarbonylContact C-O 3.57Å; A571-R578 HydrophobicContact CB-CG 4.25Å; A571-V585 VanDerWaalsContact O-CG1 3.23Å; A571-V585 WeakPolarHBondContact O-CG1 3.41Å
572C78.6Confident64.7Low0 Ų073.6 Ų73.60%036%0.362CS..  trans-88.9124.4157.2177.10000108.5I574 H576 K577 F579 V585 H588C572-I574 PolarHBondContact O-N 3.32Å; C572-I574 VanDerWaalsContact O-N 3.1Å; C572-H576 WeakPolarHBondContact O-CA 3.43Å; C572-H576 PolarHBondContact O-N 3.38Å; C572-H576 PolarHBondContact O-ND1 3Å; C572-K577 PolarHBondContact N-O 3.27Å; C572-F579 HydrophobicContact CB-CE2 4.37Å; C572-V585 HydrophobicContact CB-CG1 4.24Å; C572-H588 WeakPolarHBondContact CB-NE2 3.39Å; C572-H588 VanDerWaalsContact SG-CD2 3.58Å; C572-H588 PolarHBondContact SG-NE2 3.1Å
573D63Low65.6Low85 Ų8576.1 Ų76.146%0.45537%0.372SS..THydrogen-bonded Turntrans-72.2-8-173.7-44.8-58.9000113.3H576D573-H576 PolarHBondContact O-CE1 3.5Å; D573-H576 VanDerWaalsContact O-CE1 3.26Å
574I69.8Low66.5Low88 Ų8872.6 Ų72.645%0.45136%0.36SS..THydrogen-bonded Turntrans-107.6-25.1-171.8-56.4159.1000112.5C572 H593 I595C572-I574 PolarHBondContact O-N 3.32Å; C572-I574 VanDerWaalsContact O-N 3.1Å; I574-H593 HydrophobicContact CD1-CB 3.99Å; I574-I595 HydrophobicContact CD1-CD1 3.33Å
575C70.9Confident67.4Low40 Ų4069.9 Ų69.927%0.2735%0.347SS..THydrogen-bonded Turntrans-141.913.9174.974.30000114.5K577 H588 H593C575-K577 PolarHBondContact O-N 3.42Å; C575-H588 VanDerWaalsContact SG-CE1 3.53Å; C575-H588 PolarHBondContact SG-NE2 3.39Å; C575-H593 PolarHBondContact SG-NE2 2.68Å
576H59.4Low68.1Low137 Ų13771 Ų7163%0.63435%0.348SS*.  trans53.111.4173-49.7-48.3000117.1C572 D573 R578C572-H576 WeakPolarHBondContact O-CA 3.43Å; C572-H576 PolarHBondContact O-N 3.38Å; C572-H576 PolarHBondContact O-ND1 3Å; D573-H576 PolarHBondContact O-CE1 3.5Å; D573-H576 VanDerWaalsContact O-CE1 3.26Å; H576-R578 VanDerWaalsContact O-CG 3.23Å; H576-R578 WeakPolarHBondContact O-CG 3.37Å; H576-R578 PolarHBondContact O-N 2.76Å
577K65.6Low69.1Low125 Ų12568.2 Ų68.254%0.54333%0.33SS..  trans-63.2131171.2-62-176.8-159.6-51.80109.3A571 C572 C575 F579A571-K577 CarbonylContact C-O 3.57Å; C572-K577 PolarHBondContact N-O 3.27Å; C575-K577 PolarHBondContact O-N 3.42Å; K577-F579 HydrophobicContact CB-CE2 3.7Å; K577-F579 HydrophobicContact CB-CZ 4Å; K577-F579 WeakPolarHBondContact O-CD2 3.38Å; K577-F579 WeakPolarHBondContact O-CE2 3.5Å
578R69.9Low70.2Confident128 Ų12862 Ų6248%0.48330%0.301SS..EExtended strand (participates in β ladder)trans-106.8134.7-170.6-48.5-175.776.3-135.85.8111.5P566 K568 A571 H576P566-R578 PolarHBondContact O-NH1 2.81Å; K568-R578 HydrophobicContact CB-CB 3.85Å; K568-R578 HydrophobicContact CD-CB 4.44Å; K568-R578 WeakPolarHBondContact CD-O 3.27Å; K568-R578 PolarHBondContact O-NH2 3.32Å; A571-R578 HydrophobicContact CB-CG 4.25Å; H576-R578 VanDerWaalsContact O-CG 3.23Å; H576-R578 WeakPolarHBondContact O-CG 3.37Å; H576-R578 PolarHBondContact O-N 2.76Å
579F77.2Confident70.7Confident44 Ų4460 Ų6019%0.19329%0.293CS..EExtended strand (participates in β ladder)trans-130.8148-169.1-60.1-95000111.8Y570 C572 K577 T581 K584 V585 H588Y570-F579 PolarHBondContact O-N 3.27Å; C572-F579 HydrophobicContact CB-CE2 4.37Å; K577-F579 HydrophobicContact CB-CE2 3.7Å; K577-F579 HydrophobicContact CB-CZ 4Å; K577-F579 WeakPolarHBondContact O-CD2 3.38Å; K577-F579 WeakPolarHBondContact O-CE2 3.5Å; F579-T581 VanDerWaalsContact C-N 3.25Å; F579-T581 PolarHBondContact O-N 3.35Å; F579-K584 HydrophobicContact CB-CB 3.97Å; F579-K584 HydrophobicContact CD1-CB 3.82Å; F579-K584 HydrophobicContact CG-CB 4.18Å; F579-V585 HydrophobicContact CB-CG2 3.88Å; F579-V585 HydrophobicContact CD2-CG2 3.78Å; F579-V585 HydrophobicContact CG-CG2 4.15Å; F579-H588 HydrophobicContact CE1-CB 4.17Å; F579-H588 HydrophobicContact CE2-CB 4.17Å; F579-H588 AromaticContact CE2-CD2 3.48Å; F579-H588 VanDerWaalsContact CE2-CD2 3.48Å; F579-H588 WeakPolarHBondContact CE2-CD2 3.38Å; F579-H588 AromaticContact CE2-CG 3.81Å; F579-H588 HydrophobicContact CZ-CB 3.67Å; F579-H588 AromaticContact CZ-CD2 3.57Å; F579-H588 AromaticContact CZ-CG 3.41Å; F579-H588 VanDerWaalsContact CZ-CG 3.41Å; F579-H588 AromaticContact CZ-ND1 3.88Å
580H60.2Low71.4Confident76 Ų7660.9 Ų60.935%0.35229%0.292SS..SBendtrans-72.7-10.7-176.265.134.3000115K584H580-K584 VanDerWaalsContact CE1-CD 3.45Å; H580-K584 WeakPolarHBondContact CE1-CD 3.28Å; H580-K584 WeakPolarHBondContact CE1-CE 3.42Å; H580-K584 PolarHBondContact CE1-NZ 2.77Å; H580-K584 VanDerWaalsContact CE1-NZ 3.35Å; H580-K584 PolarHBondContact NE2-NZ 3.18Å
581T70.8Confident71.7Confident55 Ų5563.4 Ų63.434%0.33731%0.311SS..SBendtrans-152.3142.5-17948.90000110.6Y570 F579 F583 K584 V585Y570-T581 VanDerWaalsContact CD2-C 3.5Å; F579-T581 VanDerWaalsContact C-N 3.25Å; F579-T581 PolarHBondContact O-N 3.35Å; T581-F583 VanDerWaalsContact C-N 3.27Å; T581-F583 PolarHBondContact O-N 2.86Å; T581-K584 PolarHBondContact O-N 2.8Å; T581-V585 PolarHBondContact O-N 3.29Å
582N71.6Confident71.4Confident38 Ų3868 Ų6820%0.20333%0.327CS..Hα-helixtrans-53.8-39.4177.7178.4-79.1000112.6Y570 K584 V585 W586 N598 P599Y570-N582 HydrophobicContact CD1-CB 4.02Å; Y570-N582 HydrophobicContact CD2-CB 4.41Å; Y570-N582 VanDerWaalsContact CD2-N 3.28Å; Y570-N582 HydrophobicContact CE1-CB 4.16Å; Y570-N582 HydrophobicContact CG-CB 4.15Å; N582-K584 PolarHBondContact O-N 3.31Å; N582-K584 VanDerWaalsContact O-N 3.13Å; N582-V585 CarbonylContact O-C 3.54Å; N582-V585 WeakPolarHBondContact O-CA 3.47Å; N582-V585 WeakPolarHBondContact O-CB 3.49Å; N582-V585 PolarHBondContact O-N 3.22Å; N582-W586 PolarHBondContact O-N 2.75Å; N582-N598 PolarHBondContact OD1-OD1 3.42Å; N582-P599 PolarHBondContact ND2-O 2.9Å; N582-P599 VanDerWaalsContact ND2-O 3.07Å
583F78.2Confident70.9Confident112 Ų11270.9 Ų70.949%0.49134%0.34SS..Hα-helixtrans-56.3-31.3174.3-179.4-96.8000114.2T581 W586 T587T581-F583 VanDerWaalsContact C-N 3.27Å; T581-F583 PolarHBondContact O-N 2.86Å; F583-W586 HydrophobicContact CD2-CE3 4.04Å; F583-W586 HydrophobicContact CD2-CZ3 4.42Å; F583-W586 AromaticContact CE2-CE3 3.9Å; F583-W586 HydrophobicContact CE2-CE3 3.9Å; F583-W586 AromaticContact CE2-CZ3 3.84Å; F583-W586 HydrophobicContact CE2-CZ3 3.84Å; F583-T587 HydrophobicContact CD1-CG2 4.31Å; F583-T587 HydrophobicContact CE1-CG2 3.75Å; F583-T587 HydrophobicContact CE2-CG2 3.98Å; F583-T587 HydrophobicContact CZ-CG2 3.56Å; F583-T587 WeakPolarHBondContact O-CB 3.36Å; F583-T587 PolarHBondContact O-N 2.85Å; F583-T587 PolarHBondContact O-OG1 3.14Å
584K76.2Confident70.6Confident80 Ų8069.5 Ų69.535%0.34835%0.346SS..Hα-helixtrans-77.5-29.1174.2-80.3-165.9179.1172.10112.7F579 H580 T581 N582 H588F579-K584 HydrophobicContact CB-CB 3.97Å; F579-K584 HydrophobicContact CD1-CB 3.82Å; F579-K584 HydrophobicContact CG-CB 4.18Å; H580-K584 VanDerWaalsContact CE1-CD 3.45Å; H580-K584 WeakPolarHBondContact CE1-CD 3.28Å; H580-K584 WeakPolarHBondContact CE1-CE 3.42Å; H580-K584 PolarHBondContact CE1-NZ 2.77Å; H580-K584 VanDerWaalsContact CE1-NZ 3.35Å; H580-K584 PolarHBondContact NE2-NZ 3.18Å; T581-K584 PolarHBondContact O-N 2.8Å; N582-K584 PolarHBondContact O-N 3.31Å; N582-K584 VanDerWaalsContact O-N 3.13Å; K584-H588 WeakPolarHBondContact O-CB 3.09Å; K584-H588 PolarHBondContact O-N 3.37Å; K584-H588 VanDerWaalsContact O-N 3.17Å
585V79.8Confident70.1Confident1 Ų168.9 Ų68.91%0.00634%0.343CS..Hα-helixtrans-66.4-52.1166.8-173.30000109.8Y570 A571 C572 F579 T581 N582 T587 H588 C589 P599Y570-V585 VanDerWaalsContact CB-CG2 3.45Å; A571-V585 VanDerWaalsContact O-CG1 3.23Å; A571-V585 WeakPolarHBondContact O-CG1 3.41Å; C572-V585 HydrophobicContact CB-CG1 4.24Å; F579-V585 HydrophobicContact CB-CG2 3.88Å; F579-V585 HydrophobicContact CD2-CG2 3.78Å; F579-V585 HydrophobicContact CG-CG2 4.15Å; T581-V585 PolarHBondContact O-N 3.29Å; N582-V585 CarbonylContact O-C 3.54Å; N582-V585 WeakPolarHBondContact O-CA 3.47Å; N582-V585 WeakPolarHBondContact O-CB 3.49Å; N582-V585 PolarHBondContact O-N 3.22Å; V585-T587 PolarHBondContact O-N 2.88Å; V585-H588 CarbonylContact O-C 3.44Å; V585-H588 WeakPolarHBondContact O-CA 3.4Å; V585-H588 WeakPolarHBondContact O-CB 3.38Å; V585-H588 PolarHBondContact O-N 3.47Å; V585-C589 PolarHBondContact O-N 3.37Å; V585-C589 PolarHBondContact O-SG 3.15Å; V585-C589 VanDerWaalsContact O-SG 3.32Å; V585-P599 HydrophobicContact CB-CG 4.41Å; V585-P599 HydrophobicContact CG1-CG 3.81Å
586W75.8Confident69Low64 Ų6472.1 Ų72.124%0.24236%0.361CS..Hα-helixtrans-57.6-48.4-179.4177.571.3000112.9N582 F583 H588 C589 Q590 V596N582-W586 PolarHBondContact O-N 2.75Å; F583-W586 HydrophobicContact CD2-CE3 4.04Å; F583-W586 HydrophobicContact CD2-CZ3 4.42Å; F583-W586 AromaticContact CE2-CE3 3.9Å; F583-W586 HydrophobicContact CE2-CE3 3.9Å; F583-W586 AromaticContact CE2-CZ3 3.84Å; F583-W586 HydrophobicContact CE2-CZ3 3.84Å; W586-H588 PolarHBondContact O-N 3.42Å; W586-C589 PolarHBondContact O-N 2.96Å; W586-Q590 VanDerWaalsContact CZ2-NE2 3.28Å; W586-Q590 VanDerWaalsContact O-CB 3.23Å; W586-Q590 WeakPolarHBondContact O-CB 3.34Å; W586-Q590 PolarHBondContact O-N 3.2Å; W586-V596 PolarHBondContact NE1-O 3Å
587T74.2Confident68.5Low40 Ų4074.1 Ų74.125%0.24537%0.368CS..Hα-helixtrans-65.3-27.3175.647.30000113.1F583 V585 T591F583-T587 HydrophobicContact CD1-CG2 4.31Å; F583-T587 HydrophobicContact CE1-CG2 3.75Å; F583-T587 HydrophobicContact CE2-CG2 3.98Å; F583-T587 HydrophobicContact CZ-CG2 3.56Å; F583-T587 WeakPolarHBondContact O-CB 3.36Å; F583-T587 PolarHBondContact O-N 2.85Å; F583-T587 PolarHBondContact O-OG1 3.14Å; V585-T587 PolarHBondContact O-N 2.88Å; T587-T591 WeakPolarHBondContact O-CB 3.14Å; T587-T591 VanDerWaalsContact O-CG2 3.24Å; T587-T591 WeakPolarHBondContact O-CG2 3.42Å; T587-T591 PolarHBondContact O-N 2.94Å; T587-T591 PolarHBondContact O-OG1 3.49Å
588H77.8Confident67.5Low19 Ų1972.9 Ų72.99%0.08837%0.367CS..Hα-helixtrans-73.1-49171.9162.167.9000111.9C572 C575 F579 K584 V585 W586 Q590 T591 Q592 H593C572-H588 WeakPolarHBondContact CB-NE2 3.39Å; C572-H588 VanDerWaalsContact SG-CD2 3.58Å; C572-H588 PolarHBondContact SG-NE2 3.1Å; C575-H588 VanDerWaalsContact SG-CE1 3.53Å; C575-H588 PolarHBondContact SG-NE2 3.39Å; F579-H588 HydrophobicContact CE1-CB 4.17Å; F579-H588 HydrophobicContact CE2-CB 4.17Å; F579-H588 AromaticContact CE2-CD2 3.48Å; F579-H588 VanDerWaalsContact CE2-CD2 3.48Å; F579-H588 WeakPolarHBondContact CE2-CD2 3.38Å; F579-H588 AromaticContact CE2-CG 3.81Å; F579-H588 HydrophobicContact CZ-CB 3.67Å; F579-H588 AromaticContact CZ-CD2 3.57Å; F579-H588 AromaticContact CZ-CG 3.41Å; F579-H588 VanDerWaalsContact CZ-CG 3.41Å; F579-H588 AromaticContact CZ-ND1 3.88Å; K584-H588 WeakPolarHBondContact O-CB 3.09Å; K584-H588 PolarHBondContact O-N 3.37Å; K584-H588 VanDerWaalsContact O-N 3.17Å; V585-H588 CarbonylContact O-C 3.44Å; V585-H588 WeakPolarHBondContact O-CA 3.4Å; V585-H588 WeakPolarHBondContact O-CB 3.38Å; V585-H588 PolarHBondContact O-N 3.47Å; W586-H588 PolarHBondContact O-N 3.42Å; H588-Q590 VanDerWaalsContact C-N 3.31Å; H588-Q590 PolarHBondContact O-N 3.12Å; H588-T591 PolarHBondContact O-N 3.49Å; H588-T591 PolarHBondContact O-OG1 2.89Å; H588-Q592 VanDerWaalsContact ND1-CG 3.28Å; H588-Q592 WeakPolarHBondContact ND1-CG 2.93Å; H588-Q592 WeakPolarHBondContact O-CB 3.18Å; H588-Q592 WeakPolarHBondContact O-CG 3.42Å; H588-Q592 PolarHBondContact O-N 2.86Å; H588-H593 AromaticContact CE1-NE2 3.91Å; H588-H593 AromaticContact NE2-NE2 3.66Å
589C72Confident66.2Low4 Ų467.8 Ų67.83%0.02735%0.351CS..Hα-helixtrans-58.6-41.8174.4-62.70000111.8V585 W586 T591 H593 G594 I595V585-C589 PolarHBondContact O-N 3.37Å; V585-C589 PolarHBondContact O-SG 3.15Å; V585-C589 VanDerWaalsContact O-SG 3.32Å; W586-C589 PolarHBondContact O-N 2.96Å; C589-T591 PolarHBondContact O-N 3.03Å; C589-H593 CarbonylContact O-C 3.6Å; C589-H593 VanDerWaalsContact O-C 3.22Å; C589-H593 VanDerWaalsContact O-CA 3.27Å; C589-H593 WeakPolarHBondContact O-CA 3.35Å; C589-H593 WeakPolarHBondContact O-CB 3.27Å; C589-H593 PolarHBondContact O-N 2.87Å; C589-G594 PolarHBondContact O-N 3.27Å; C589-I595 PolarHBondContact O-N 3.32Å
590Q75.9Confident64.4Low74 Ų7470.3 Ų70.335%0.34637%0.374SS..Hα-helixtrans-66.7-32.9177.8-174.3177.960.500113.2W586 H588 I595W586-Q590 VanDerWaalsContact CZ2-NE2 3.28Å; W586-Q590 VanDerWaalsContact O-CB 3.23Å; W586-Q590 WeakPolarHBondContact O-CB 3.34Å; W586-Q590 PolarHBondContact O-N 3.2Å; H588-Q590 VanDerWaalsContact C-N 3.31Å; H588-Q590 PolarHBondContact O-N 3.12Å; Q590-I595 WeakPolarHBondContact CA-O 3.28Å
591T69.8Low63.5Low89 Ų8970.5 Ų70.555%0.54638%0.382SS..Hα-helixtrans-96.9-27.6-176.857.30000114.7T587 H588 C589T587-T591 WeakPolarHBondContact O-CB 3.14Å; T587-T591 VanDerWaalsContact O-CG2 3.24Å; T587-T591 WeakPolarHBondContact O-CG2 3.42Å; T587-T591 PolarHBondContact O-N 2.94Å; T587-T591 PolarHBondContact O-OG1 3.49Å; H588-T591 PolarHBondContact O-N 3.49Å; H588-T591 PolarHBondContact O-OG1 2.89Å; C589-T591 PolarHBondContact O-N 3.03Å
592Q62Low62Low129 Ų12971.3 Ų71.360%0.60339%0.394SS*.Hα-helixtrans-106.4-25.8-177.6-50.4-52.2-75.300113.2H588H588-Q592 VanDerWaalsContact ND1-CG 3.28Å; H588-Q592 WeakPolarHBondContact ND1-CG 2.93Å; H588-Q592 WeakPolarHBondContact O-CB 3.18Å; H588-Q592 WeakPolarHBondContact O-CG 3.42Å; H588-Q592 PolarHBondContact O-N 2.86Å
593H69Low60.6Low61 Ų6175.7 Ų75.728%0.28243%0.428SS..SBendtrans-1222.6-177.8-54.8-55.7000113.2I574 C575 H588 C589 I595I574-H593 HydrophobicContact CD1-CB 3.99Å; C575-H593 PolarHBondContact SG-NE2 2.68Å; H588-H593 AromaticContact CE1-NE2 3.91Å; H588-H593 AromaticContact NE2-NE2 3.66Å; C589-H593 CarbonylContact O-C 3.6Å; C589-H593 VanDerWaalsContact O-C 3.22Å; C589-H593 VanDerWaalsContact O-CA 3.27Å; C589-H593 WeakPolarHBondContact O-CA 3.35Å; C589-H593 WeakPolarHBondContact O-CB 3.27Å; C589-H593 PolarHBondContact O-N 2.87Å; H593-I595 HydrophobicContact CB-CD1 4.32Å; H593-I595 PolarHBondContact O-N 3.47Å
594G57.1Low58.5Low56 Ų5673 Ų7358%0.57742%0.423SS*.  trans67.9-2.5177.400000116.3C589 V596C589-G594 PolarHBondContact O-N 3.27Å; G594-V596 PolarHBondContact O-N 3.48Å
595I58.3Low56.6Low75 Ų7575.3 Ų75.339%0.38545%0.449SS..  trans-77.6125.6-171.8-71.8158.4000111I574 C589 Q590 H593 K597I574-I595 HydrophobicContact CD1-CD1 3.33Å; C589-I595 PolarHBondContact O-N 3.32Å; Q590-I595 WeakPolarHBondContact CA-O 3.28Å; H593-I595 HydrophobicContact CB-CD1 4.32Å; H593-I595 PolarHBondContact O-N 3.47Å; I595-K597 HydrophobicContact CG2-CB 4.27Å
596V48.9Very low54.7Low108 Ų10884 Ų8466%0.65549%0.49SS*.  trans-91.6-24-178.2-175.70000112.3W586 G594W586-V596 PolarHBondContact NE1-O 3Å; G594-V596 PolarHBondContact O-N 3.48Å
597K47.7Very low53Low179 Ų17983.4 Ų83.478%0.77850%0.498SS*.SBendtrans-66.3145.4175.3-69.5-173.8177.2-178.30110.7I595I595-K597 HydrophobicContact CG2-CB 4.27Å
598N45.4Very low51.3Low98 Ų9888.8 Ų88.852%0.52453%0.53SS..  trans-74125.5175.7-164.843000109.8N582 S600N582-N598 PolarHBondContact OD1-OD1 3.42Å; N598-S600 PolarHBondContact O-N 2.87Å; N598-S600 VanDerWaalsContact O-N 3.11Å
599P42.2Very low49.6Very low22 Ų2292.3 Ų92.314%0.14355%0.549CS..  trans-65.7113.2171.725.7-31.1000109N582 V585N582-P599 PolarHBondContact ND2-O 2.9Å; N582-P599 VanDerWaalsContact ND2-O 3.07Å; V585-P599 HydrophobicContact CB-CG 4.41Å; V585-P599 HydrophobicContact CG1-CG 3.81Å
600S39.3Very low48.5Very low97 Ų9796.1 Ų96.168%0.67857%0.57SS**  trans-73.4136.2170.5-165.20000108.5N598 A602N598-S600 PolarHBondContact O-N 2.87Å; N598-S600 VanDerWaalsContact O-N 3.11Å; S600-A602 PolarHBondContact O-N 3.48Å
601P42.6Very low47.2Very low80 Ų8098 Ų9852%0.51958%0.579SS.*  trans-74.887.8-172.630.9-35.7000111.9
602A38.7Very low45.9Very low71 Ų71100.7 Ų100.759%0.58758%0.583SS**  trans-73147.2158.300000109.8S600S600-A602 PolarHBondContact O-N 3.48Å
603S41.6Very low45Very low130 Ų130100.4 Ų100.491%0.90958%0.58SS**SBendtrans58.351.1168.7-57.50000117.5
604S33.5Very low44.1Very low55 Ų55103.4 Ų103.439%0.38559%0.593SS.*  trans-143.5120.5130.861.50000111.7P569 H606P569-S604 PolarHBondContact O-OG 3.11Å; S604-H606 PolarHBondContact O-N 3.08Å; S604-H606 VanDerWaalsContact O-N 3.08Å
605S37.9Very low44Very low130 Ų130106.8 Ų106.891%0.90959%0.589SS**SBendtrans-85.965.5-172.454.10000112.7
606H39.3Very low43.7Very low184 Ų184109.9 Ų109.985%0.85260%0.6SS**  trans-176.676.8155.3-170.1-88.6000111.7S604S604-H606 PolarHBondContact O-N 3.08Å; S604-H606 VanDerWaalsContact O-N 3.08Å
607A38.8Very low43.7Very low51 Ų51108.1 Ų108.142%0.42159%0.586SS.*  trans-15357.5-179.200000115.4L609A607-L609 VanDerWaalsContact C-N 3.3Å; A607-L609 PolarHBondContact O-N 3.08Å
608V40.1Very low44.4Very low152 Ų152105 Ų10592%0.92158%0.576SS**  trans-70.788.2163.5-177.70000108.8
609L42.2Very low45Very low93 Ų93103.5 Ų103.549%0.48757%0.569SS.*  trans-89.5120.5171.9-73.2-164.5000111.2Y570 A607 E611Y570-L609 WeakPolarHBondContact OH-CD1 3.19Å; A607-L609 VanDerWaalsContact C-N 3.3Å; A607-L609 PolarHBondContact O-N 3.08Å; L609-E611 PolarHBondContact O-N 3.29Å
610D47.5Very low46.2Very low85 Ų85107.3 Ų107.346%0.45559%0.587SS.*  trans-36117.6176.7-179.94.6000113K612 F613D610-K612 PolarHBondContact O-N 2.91Å; D610-K612 VanDerWaalsContact OD1-CB 3.31Å; D610-K612 WeakPolarHBondContact OD1-CB 3.38Å; D610-K612 WeakPolarHBondContact OD1-CD 3.29Å; D610-K612 VanDerWaalsContact OD1-CG 3.23Å; D610-K612 WeakPolarHBondContact OD1-CG 3.46Å; D610-K612 PolarHBondContact OD1-N 3.22Å; D610-K612 WeakPolarHBondContact OD2-CD 3.34Å; D610-F613 WeakPolarHBondContact O-CB 3.46Å; D610-F613 PolarHBondContact O-N 3.36Å
611E49.7Very low47.2Very low114 Ų114106.6 Ų106.653%0.53358%0.578SS.*Hα-helixtrans-50.8-29.4177.8-58.3-17610500113.2L609 F613 Q614 R615L609-E611 PolarHBondContact O-N 3.29Å; E611-F613 PolarHBondContact O-N 3.43Å; E611-Q614 PolarHBondContact O-N 3.28Å; E611-R615 WeakPolarHBondContact O-CG 3.27Å; E611-R615 PolarHBondContact O-N 2.76Å; E611-R615 IonicContact OE1-CZ 3.59Å; E611-R615 IonicContact OE1-NH1 3.37Å; E611-R615 IonicContact OE1-NH2 2.73Å; E611-R615 PolarHBondContact OE1-NH2 3.03Å; E611-R615 IonicContact OE2-CZ 3.11Å; E611-R615 IonicContact OE2-NH1 2.67Å; E611-R615 PolarHBondContact OE2-NH1 3.24Å; E611-R615 IonicContact OE2-NH2 2.78Å; E611-R615 PolarHBondContact OE2-NH2 2.94Å
612K41.5Very low47.8Very low145 Ų145110 Ų11063%0.6358%0.58SS**Hα-helixtrans-57.9-30.9177-63.8168.2-165.41470111.5D610 K616D610-K612 PolarHBondContact O-N 2.91Å; D610-K612 VanDerWaalsContact OD1-CB 3.31Å; D610-K612 WeakPolarHBondContact OD1-CB 3.38Å; D610-K612 WeakPolarHBondContact OD1-CD 3.29Å; D610-K612 VanDerWaalsContact OD1-CG 3.23Å; D610-K612 WeakPolarHBondContact OD1-CG 3.46Å; D610-K612 PolarHBondContact OD1-N 3.22Å; D610-K612 WeakPolarHBondContact OD2-CD 3.34Å; K612-K616 WeakPolarHBondContact O-CB 3.24Å; K612-K616 PolarHBondContact O-N 3.47Å; K612-K616 VanDerWaalsContact O-N 3.09Å
613F43.9Very low49.1Very low123 Ų123111.6 Ų111.654%0.53958%0.576SS.*Hα-helixtrans-72.4-39.5174.3-170.3-107.2000112.3D610 E611 K616 L617D610-F613 WeakPolarHBondContact O-CB 3.46Å; D610-F613 PolarHBondContact O-N 3.36Å; E611-F613 PolarHBondContact O-N 3.43Å; F613-K616 PolarHBondContact O-N 2.98Å; F613-L617 HydrophobicContact CD1-CD1 3.98Å; F613-L617 HydrophobicContact CE1-CD1 3.61Å; F613-L617 HydrophobicContact CE1-CG 4.28Å; F613-L617 HydrophobicContact CZ-CD1 4.21Å; F613-L617 HydrophobicContact CZ-CG 4.47Å; F613-L617 PolarHBondContact O-N 3.35Å
614Q49.3Very low50Low123 Ų123114.1 Ų114.158%0.57557%0.566SS**Hα-helixtrans-66.1-48175.9-59.9-166.111.100111.5E611 K616 L617 I618E611-Q614 PolarHBondContact O-N 3.28Å; Q614-K616 VanDerWaalsContact C-N 3.28Å; Q614-K616 PolarHBondContact O-N 2.85Å; Q614-L617 PolarHBondContact O-N 3.35Å; Q614-L617 VanDerWaalsContact O-N 3.12Å; Q614-I618 WeakPolarHBondContact O-CG1 3.46Å; Q614-I618 PolarHBondContact O-N 3.01Å
615R56.4Low51.6Low127 Ų127116.5 Ų116.548%0.47957%0.571SS.*Hα-helixtrans-54.3-44.9173.6-67.9176.6-177.9115.58111.3E611 L617 I618 D619E611-R615 WeakPolarHBondContact O-CG 3.27Å; E611-R615 PolarHBondContact O-N 2.76Å; E611-R615 IonicContact OE1-CZ 3.59Å; E611-R615 IonicContact OE1-NH1 3.37Å; E611-R615 IonicContact OE1-NH2 2.73Å; E611-R615 PolarHBondContact OE1-NH2 3.03Å; E611-R615 IonicContact OE2-CZ 3.11Å; E611-R615 IonicContact OE2-NH1 2.67Å; E611-R615 PolarHBondContact OE2-NH1 3.24Å; E611-R615 IonicContact OE2-NH2 2.78Å; E611-R615 PolarHBondContact OE2-NH2 2.94Å; R615-L617 PolarHBondContact O-N 2.98Å; R615-I618 WeakPolarHBondContact O-CB 3.39Å; R615-I618 PolarHBondContact O-N 3.01Å; R615-D619 PolarHBondContact O-N 3.43Å
616K50.7Low53.1Low141 Ų141114.8 Ų114.861%0.61355%0.55SS**Hα-helixtrans-67-31.5178.8-163166.9-168.7169.10113.7K612 F613 Q614 I620K612-K616 WeakPolarHBondContact O-CB 3.24Å; K612-K616 PolarHBondContact O-N 3.47Å; K612-K616 VanDerWaalsContact O-N 3.09Å; F613-K616 PolarHBondContact O-N 2.98Å; Q614-K616 VanDerWaalsContact C-N 3.28Å; Q614-K616 PolarHBondContact O-N 2.85Å; K616-I620 HydrophobicContact CG-CD1 4.42Å; K616-I620 WeakPolarHBondContact O-CD1 3.28Å; K616-I620 VanDerWaalsContact O-CG1 3.22Å; K616-I620 WeakPolarHBondContact O-CG1 3.13Å; K616-I620 PolarHBondContact O-N 3.47Å; K616-I620 VanDerWaalsContact O-N 3.1Å
617L50.4Low54.5Low71 Ų71110.9 Ų110.937%0.37253%0.531SS..Hα-helixtrans-69.5-43.5171-78.8171.1000111.9F613 Q614 R615 D619 I620 V621F613-L617 HydrophobicContact CD1-CD1 3.98Å; F613-L617 HydrophobicContact CE1-CD1 3.61Å; F613-L617 HydrophobicContact CE1-CG 4.28Å; F613-L617 HydrophobicContact CZ-CD1 4.21Å; F613-L617 HydrophobicContact CZ-CG 4.47Å; F613-L617 PolarHBondContact O-N 3.35Å; Q614-L617 PolarHBondContact O-N 3.35Å; Q614-L617 VanDerWaalsContact O-N 3.12Å; R615-L617 PolarHBondContact O-N 2.98Å; L617-D619 VanDerWaalsContact C-N 3.3Å; L617-D619 PolarHBondContact O-N 2.63Å; L617-I620 PolarHBondContact O-N 2.97Å; L617-V621 WeakPolarHBondContact O-CG2 3.47Å; L617-V621 PolarHBondContact O-N 3.38Å
618I61.5Low55.7Low112 Ų112113.9 Ų113.957%0.57453%0.534SS*.Hα-helixtrans-58.5-44.6174.8-66164.2000110Q614 R615 I620 V621 R622Q614-I618 WeakPolarHBondContact O-CG1 3.46Å; Q614-I618 PolarHBondContact O-N 3.01Å; R615-I618 WeakPolarHBondContact O-CB 3.39Å; R615-I618 PolarHBondContact O-N 3.01Å; I618-I620 PolarHBondContact O-N 3.1Å; I618-V621 PolarHBondContact O-N 3.28Å; I618-R622 VanDerWaalsContact O-CB 3.23Å; I618-R622 WeakPolarHBondContact O-CB 3.32Å; I618-R622 PolarHBondContact O-N 3.39Å
619D57.9Low56.7Low67 Ų67109 Ų10936%0.35851%0.51SS..Hα-helixtrans-63.2-40.3176.4-84.5-34.9000114R615 L617 V621 R622 E623R615-D619 PolarHBondContact O-N 3.43Å; L617-D619 VanDerWaalsContact C-N 3.3Å; L617-D619 PolarHBondContact O-N 2.63Å; D619-V621 VanDerWaalsContact C-N 3.33Å; D619-V621 PolarHBondContact O-N 2.94Å; D619-R622 PolarHBondContact O-N 3.27Å; D619-R622 IonicContact OD1-CZ 3.93Å; D619-R622 VanDerWaalsContact OD1-CZ 3.27Å; D619-R622 IonicContact OD1-NE 2.69Å; D619-R622 PolarHBondContact OD1-NE 2.88Å; D619-R622 VanDerWaalsContact OD1-NE 3.11Å; D619-R622 IonicContact OD1-NH2 3.7Å; D619-R622 PolarHBondContact OD1-NH2 3.43Å; D619-E623 WeakPolarHBondContact O-CB 3.34Å; D619-E623 PolarHBondContact O-N 2.95Å
620I68Low57.7Low102 Ų102109.2 Ų109.252%0.52351%0.511SS..Hα-helixtrans-65.7-36.5177-72.1164.4000111.4K616 L617 I618 R624K616-I620 HydrophobicContact CG-CD1 4.42Å; K616-I620 WeakPolarHBondContact O-CD1 3.28Å; K616-I620 VanDerWaalsContact O-CG1 3.22Å; K616-I620 WeakPolarHBondContact O-CG1 3.13Å; K616-I620 PolarHBondContact O-N 3.47Å; K616-I620 VanDerWaalsContact O-N 3.1Å; L617-I620 PolarHBondContact O-N 2.97Å; I618-I620 PolarHBondContact O-N 3.1Å; I620-R624 WeakPolarHBondContact O-CB 3.26Å; I620-R624 PolarHBondContact O-N 3.33Å
621V58.9Low58.7Low82 Ų82109.3 Ų109.350%0.49751%0.511SS..Hα-helixtrans-68-50.1172.7175.10000110.2L617 I618 D619 E623 R624 E625L617-V621 WeakPolarHBondContact O-CG2 3.47Å; L617-V621 PolarHBondContact O-N 3.38Å; I618-V621 PolarHBondContact O-N 3.28Å; D619-V621 VanDerWaalsContact C-N 3.33Å; D619-V621 PolarHBondContact O-N 2.94Å; V621-E623 PolarHBondContact O-N 2.92Å; V621-R624 WeakPolarHBondContact O-CA 3.33Å; V621-R624 WeakPolarHBondContact O-CB 3.42Å; V621-R624 PolarHBondContact O-N 2.65Å; V621-E625 HydrophobicContact CG1-CG 4.26Å; V621-E625 WeakPolarHBondContact O-CG 3.47Å; V621-E625 PolarHBondContact O-N 3.11Å
622R55.2Low59.2Low151 Ų151107.3 Ų107.357%0.5751%0.506SS*.Hα-helixtrans-56.7-47.1179.8-175166.672.4143.1-1.4112.5I618 D619 R624 E625 I626I618-R622 VanDerWaalsContact O-CB 3.23Å; I618-R622 WeakPolarHBondContact O-CB 3.32Å; I618-R622 PolarHBondContact O-N 3.39Å; D619-R622 PolarHBondContact O-N 3.27Å; D619-R622 IonicContact OD1-CZ 3.93Å; D619-R622 VanDerWaalsContact OD1-CZ 3.27Å; D619-R622 IonicContact OD1-NE 2.69Å; D619-R622 PolarHBondContact OD1-NE 2.88Å; D619-R622 VanDerWaalsContact OD1-NE 3.11Å; D619-R622 IonicContact OD1-NH2 3.7Å; D619-R622 PolarHBondContact OD1-NH2 3.43Å; R622-R624 VanDerWaalsContact C-N 3.32Å; R622-R624 PolarHBondContact O-N 3.29Å; R622-E625 PolarHBondContact O-N 3.25Å; R622-I626 HydrophobicContact CG-CD1 3.92Å; R622-I626 WeakPolarHBondContact O-CB 3.42Å; R622-I626 VanDerWaalsContact O-CG1 3.28Å; R622-I626 WeakPolarHBondContact O-CG1 3.18Å; R622-I626 PolarHBondContact O-N 3.4Å
623E66.6Low59.9Low105 Ų105108 Ų10849%0.49151%0.509SS..Hα-helixtrans-54.6-46.7171.5-94.4-135123.900112D619 V621 E625 I626 K627D619-E623 WeakPolarHBondContact O-CB 3.34Å; D619-E623 PolarHBondContact O-N 2.95Å; V621-E623 PolarHBondContact O-N 2.92Å; E623-E625 VanDerWaalsContact C-N 3.26Å; E623-E625 PolarHBondContact O-N 3.35Å; E623-I626 PolarHBondContact O-N 2.93Å; E623-K627 VanDerWaalsContact O-CB 3.31Å; E623-K627 WeakPolarHBondContact O-CB 3.17Å; E623-K627 WeakPolarHBondContact O-CD 3.47Å; E623-K627 WeakPolarHBondContact O-CG 3.43Å; E623-K627 PolarHBondContact O-N 3.08Å; E623-K627 VanDerWaalsContact OE1-CE 3.28Å; E623-K627 WeakPolarHBondContact OE1-CE 3.31Å; E623-K627 IonicContact OE1-NZ 3.53Å; E623-K627 PolarHBondContact OE1-NZ 3.06Å; E623-K627 IonicContact OE2-NZ 3.83Å; E623-K627 PolarHBondContact OE2-NZ 3.14Å
624R61.2Low60.3Low184 Ų184108.7 Ų108.769%0.69452%0.518SS*.Hα-helixtrans-65.9-32.9-176.1-162.5175.6-169.9-174.63.1111.3I620 V621 R622 K628I620-R624 WeakPolarHBondContact O-CB 3.26Å; I620-R624 PolarHBondContact O-N 3.33Å; V621-R624 WeakPolarHBondContact O-CA 3.33Å; V621-R624 WeakPolarHBondContact O-CB 3.42Å; V621-R624 PolarHBondContact O-N 2.65Å; R622-R624 VanDerWaalsContact C-N 3.32Å; R622-R624 PolarHBondContact O-N 3.29Å; R624-K628 VanDerWaalsContact O-CG 3.31Å; R624-K628 WeakPolarHBondContact O-CG 3.3Å; R624-K628 PolarHBondContact O-N 3.28Å; R624-K628 VanDerWaalsContact O-N 3.08Å
625E66.9Low60.3Low105 Ų105111.9 Ų111.949%0.49153%0.525SS..Hα-helixtrans-78.6-41.6178.3-53.3-118.6107.900111.7V621 R622 E623 K627 K628 A629V621-E625 HydrophobicContact CG1-CG 4.26Å; V621-E625 WeakPolarHBondContact O-CG 3.47Å; V621-E625 PolarHBondContact O-N 3.11Å; R622-E625 PolarHBondContact O-N 3.25Å; E623-E625 VanDerWaalsContact C-N 3.26Å; E623-E625 PolarHBondContact O-N 3.35Å; E625-K627 VanDerWaalsContact C-N 3.3Å; E625-K627 PolarHBondContact O-N 2.94Å; E625-K628 WeakPolarHBondContact O-CB 3.23Å; E625-K628 PolarHBondContact O-N 3.33Å; E625-K628 IonicContact OE1-NZ 3.33Å; E625-K628 PolarHBondContact OE1-NZ 3.27Å; E625-A629 WeakPolarHBondContact O-CB 3.38Å; E625-A629 PolarHBondContact O-N 3.31Å
626I69.8Low59.8Low93 Ų93115.3 Ų115.348%0.47754%0.538SS..Hα-helixtrans-58.2-44.1170.8-69165.6000110.3R622 E623 K628 A629 L630R622-I626 HydrophobicContact CG-CD1 3.92Å; R622-I626 WeakPolarHBondContact O-CB 3.42Å; R622-I626 VanDerWaalsContact O-CG1 3.28Å; R622-I626 WeakPolarHBondContact O-CG1 3.18Å; R622-I626 PolarHBondContact O-N 3.4Å; E623-I626 PolarHBondContact O-N 2.93Å; I626-K628 PolarHBondContact O-N 3.03Å; I626-A629 PolarHBondContact O-N 2.56Å; I626-L630 HydrophobicContact CG2-CD1 3.87Å; I626-L630 HydrophobicContact CG2-CG 4.38Å; I626-L630 WeakPolarHBondContact O-CB 3.16Å; I626-L630 WeakPolarHBondContact O-CG 3.49Å; I626-L630 PolarHBondContact O-N 3.42Å
627K68.9Low59.5Low102 Ų102112 Ų11244%0.44354%0.544SS..Hα-helixtrans-64.4-38.5176.9-72165.9-172.9175.90112.1E623 E625 I631E623-K627 VanDerWaalsContact O-CB 3.31Å; E623-K627 WeakPolarHBondContact O-CB 3.17Å; E623-K627 WeakPolarHBondContact O-CD 3.47Å; E623-K627 WeakPolarHBondContact O-CG 3.43Å; E623-K627 PolarHBondContact O-N 3.08Å; E623-K627 VanDerWaalsContact OE1-CE 3.28Å; E623-K627 WeakPolarHBondContact OE1-CE 3.31Å; E623-K627 IonicContact OE1-NZ 3.53Å; E623-K627 PolarHBondContact OE1-NZ 3.06Å; E623-K627 IonicContact OE2-NZ 3.83Å; E623-K627 PolarHBondContact OE2-NZ 3.14Å; E625-K627 VanDerWaalsContact C-N 3.3Å; E625-K627 PolarHBondContact O-N 2.94Å; K627-I631 WeakPolarHBondContact O-CD1 3.32Å; K627-I631 VanDerWaalsContact O-CG1 3.26Å; K627-I631 WeakPolarHBondContact O-CG1 3.29Å; K627-I631 PolarHBondContact O-N 3.29Å
628K62.7Low59.4Low114 Ų114117.6 Ų117.650%0.49657%0.565SS.*Hα-helixtrans-60.4-49.9169-69.8169.1-165.5169.70111.3R624 E625 I626 L630 I631 V632R624-K628 VanDerWaalsContact O-CG 3.31Å; R624-K628 WeakPolarHBondContact O-CG 3.3Å; R624-K628 PolarHBondContact O-N 3.28Å; R624-K628 VanDerWaalsContact O-N 3.08Å; E625-K628 WeakPolarHBondContact O-CB 3.23Å; E625-K628 PolarHBondContact O-N 3.33Å; E625-K628 IonicContact OE1-NZ 3.33Å; E625-K628 PolarHBondContact OE1-NZ 3.27Å; I626-K628 PolarHBondContact O-N 3.03Å; K628-L630 PolarHBondContact O-N 3.23Å; K628-I631 PolarHBondContact O-N 3.45Å; K628-V632 WeakPolarHBondContact O-CG2 3.33Å; K628-V632 PolarHBondContact O-N 3.24Å
629A62.5Low58.6Low51 Ų51120.9 Ų120.942%0.42158%0.578SS.*Hα-helixtrans-63.5-39.7-175.500000112.6E625 I626 V632 K633E625-A629 WeakPolarHBondContact O-CB 3.38Å; E625-A629 PolarHBondContact O-N 3.31Å; I626-A629 PolarHBondContact O-N 2.56Å; A629-V632 PolarHBondContact O-N 3.39Å; A629-K633 PolarHBondContact O-N 2.91Å
630L62.5Low57.4Low96 Ų96121 Ų12150%0.50360%0.596SS.*Hα-helixtrans-63.3-42.8173.7-71.9169.1000111.9I626 K628 V632 K633 L634I626-L630 HydrophobicContact CG2-CD1 3.87Å; I626-L630 HydrophobicContact CG2-CG 4.38Å; I626-L630 WeakPolarHBondContact O-CB 3.16Å; I626-L630 WeakPolarHBondContact O-CG 3.49Å; I626-L630 PolarHBondContact O-N 3.42Å; K628-L630 PolarHBondContact O-N 3.23Å; L630-V632 VanDerWaalsContact C-N 3.3Å; L630-V632 PolarHBondContact O-N 3.33Å; L630-K633 PolarHBondContact O-N 2.84Å; L630-L634 WeakPolarHBondContact O-CB 3.45Å; L630-L634 WeakPolarHBondContact O-CG 3.48Å; L630-L634 PolarHBondContact O-N 3.13Å
631I68.9Low55.8Low87 Ų87126.9 Ų126.945%0.44662%0.618SS.*Hα-helixtrans-63.3-36175.3-68.7166.4000111.4K627 K628 R635K627-I631 WeakPolarHBondContact O-CD1 3.32Å; K627-I631 VanDerWaalsContact O-CG1 3.26Å; K627-I631 WeakPolarHBondContact O-CG1 3.29Å; K627-I631 PolarHBondContact O-N 3.29Å; K628-I631 PolarHBondContact O-N 3.45Å; I631-R635 WeakPolarHBondContact O-CG 3.47Å; I631-R635 PolarHBondContact O-N 3.13Å
632V59.9Low54.9Low72 Ų72131.1 Ų131.144%0.43663%0.632SS.*Hα-helixtrans-69.6-43.8174.8172.80000111.7K628 A629 L630 L634 R635 R636K628-V632 WeakPolarHBondContact O-CG2 3.33Å; K628-V632 PolarHBondContact O-N 3.24Å; A629-V632 PolarHBondContact O-N 3.39Å; L630-V632 VanDerWaalsContact C-N 3.3Å; L630-V632 PolarHBondContact O-N 3.33Å; V632-L634 PolarHBondContact O-N 3.34Å; V632-R635 PolarHBondContact O-N 3Å; V632-R636 PolarHBondContact O-N 2.91Å; V632-R636 VanDerWaalsContact O-N 3.09Å
633K55.1Low53.8Low159 Ų159127.5 Ų127.569%0.69164%0.642SS**Hα-helixtrans-60.4-43174.8-75.9-173.7175.2-175.40111.8A629 L630 R635 R636 G637A629-K633 PolarHBondContact O-N 2.91Å; L630-K633 PolarHBondContact O-N 2.84Å; K633-R635 PolarHBondContact O-N 2.95Å; K633-R636 PolarHBondContact O-N 3.14Å; K633-G637 PolarHBondContact O-N 3.11Å; K633-G637 VanDerWaalsContact O-N 3.14Å
634L53.9Low52.7Low139 Ų139130.5 Ų130.573%0.72866%0.656SS**Hα-helixtrans-64.2-23.1176.5-75168000114.2L630 V632L630-L634 WeakPolarHBondContact O-CB 3.45Å; L630-L634 WeakPolarHBondContact O-CG 3.48Å; L630-L634 PolarHBondContact O-N 3.13Å; V632-L634 PolarHBondContact O-N 3.34Å
635R47.8Very low51.5Low189 Ų189127.4 Ų127.471%0.71366%0.662SS**Hα-helixtrans-84.1-36172.3-69.6177.7-166.5-170.53.9112.8I631 V632 K633I631-R635 WeakPolarHBondContact O-CG 3.47Å; I631-R635 PolarHBondContact O-N 3.13Å; V632-R635 PolarHBondContact O-N 3Å; K633-R635 PolarHBondContact O-N 2.95Å
636R46.1Very low49.8Very low199 Ų199126.9 Ų126.975%0.75168%0.676SS**Hα-helixtrans-71.7-29.4179.7-75.5-175.2172176.5-2.6113.4V632 K633 K638V632-R636 PolarHBondContact O-N 2.91Å; V632-R636 VanDerWaalsContact O-N 3.09Å; K633-R636 PolarHBondContact O-N 3.14Å; R636-K638 PolarHBondContact O-N 2.82Å
637G44.3Very low48.5Very low72 Ų72126.4 Ų126.474%0.74268%0.681SS**THydrogen-bonded Turntrans-68.626.5176.200000116.5K633K633-G637 PolarHBondContact O-N 3.11Å; K633-G637 VanDerWaalsContact O-N 3.14Å
638K48.5Very low47.5Very low189 Ų189131.1 Ų131.182%0.82270%0.704SS**THydrogen-bonded Turntrans-131.62.4-179.2-93.5-166.4173-170.80115.1R636R636-K638 PolarHBondContact O-N 2.82Å
639Q45.4Very low46.4Very low180 Ų180128.7 Ų128.784%0.84171%0.706SS**SBendtrans-134128.6175.8-73.1178.3-41.300109.8
640G32.8Very low45.7Very low71 Ų71132.1 Ų132.173%0.73271%0.713SS**  trans105.179.6176.500000115
641F34.2Very low45Very low225 Ų225133.5 Ų133.599%0.98772%0.717SS**  -178129.1120.6-104.6-70.9000109
642Q40.3Very low43.8Very low171 Ų171134.2 Ų134.280%0.79973%0.725SS**  trans-140.7126.4177.2-172.9177.17.400109.5
643G31.9Very low42.9Very low75 Ų75137.2 Ų137.277%0.77374%0.737SS**  trans-154.5136.3171.800000107.1
644Q42.2Very low42.3Very low168 Ų168137 Ų13779%0.78574%0.736SS**  trans-105.6154.6-173.8-52.3-176.726.100108
645S36.4Very low41.6Very low119 Ų119138.8 Ų138.883%0.83273%0.733SS**  cis-152.7147.332.451.80000113.4
646A31.8Very low40.9Very low94 Ų94135.8 Ų135.878%0.77773%0.731SS**SBendtrans-160.7129.416300000111
647S42.2Very low40.6Very low82 Ų82133.9 Ų133.957%0.57374%0.736SS**  trans-19.3128.6-174.8550000120.1A649S647-A649 PolarHBondContact O-N 3.2Å
648Q47.6Very low40.4Very low201 Ų201142 Ų14294%0.93974%0.744SS**THydrogen-bonded Turntrans-73.339.6175.2-163176.1-6.200113.8
649A40.5Very low40.1Very low64 Ų64137.5 Ų137.553%0.52974%0.736SS.*THydrogen-bonded Turntrans-125.3-44.1179.600000112.6S647 Q651S647-A649 PolarHBondContact O-N 3.2Å; A649-Q651 VanDerWaalsContact C-N 3.29Å; A649-Q651 PolarHBondContact O-N 2.81Å
650Q46.9Very low40.3Very low123 Ų123138.9 Ų138.958%0.57573%0.733SS**Hα-helixtrans-77-9.5-174.7-66.4-168.2-0.800114.7
651Q47.7Very low40.8Very low125 Ų125142.5 Ų142.558%0.58474%0.741SS**Hα-helixtrans-78.8-14.3179.1-70.3-154.822.200115A649 R655A649-Q651 VanDerWaalsContact C-N 3.29Å; A649-Q651 PolarHBondContact O-N 2.81Å; Q651-R655 PolarHBondContact O-NH1 2.95Å
652V43.8Very low41.3Very low102 Ų102141.3 Ų141.362%0.61874%0.736SS**Hα-helixtrans-80.5-51.6177.5-177.80000109.9K654 R655V652-K654 PolarHBondContact O-N 3.15Å; V652-R655 PolarHBondContact O-N 3.31Å
653I42Very low41.9Very low135 Ų135135.8 Ų135.869%0.69273%0.725SS**Hα-helixtrans-63.6-42.8-176-58.4174.9000111.6R655 N656I653-R655 PolarHBondContact O-N 3.05Å; I653-R655 VanDerWaalsContact O-N 3.15Å; I653-N656 PolarHBondContact O-N 3.39Å; I653-N656 VanDerWaalsContact O-N 3.15Å
654K42.7Very low43.5Very low153 Ų153134.7 Ų134.767%0.66571%0.705SS**THydrogen-bonded Turntrans-68.3-10-179.1-82.9174.7177.2164.30115.1V652V652-K654 PolarHBondContact O-N 3.15Å
655R38.3Very low45.1Very low177 Ų177131.3 Ų131.367%0.66869%0.686SS**THydrogen-bonded Turntrans-76-25.3171.3-81.3179.4167.483.3-6113.1Q651 V652 I653Q651-R655 PolarHBondContact O-NH1 2.95Å; V652-R655 PolarHBondContact O-N 3.31Å; I653-R655 PolarHBondContact O-N 3.05Å; I653-R655 VanDerWaalsContact O-N 3.15Å
656N34.3Very low47.1Very low126 Ų126129.6 Ų129.667%0.67467%0.667SS**THydrogen-bonded Turntrans-89.41-173.6-71.1-23.5000115I653I653-N656 PolarHBondContact O-N 3.39Å; I653-N656 VanDerWaalsContact O-N 3.15Å
657L39.2Very low49.5Very low160 Ų160125.1 Ų125.184%0.83863%0.63SS**THydrogen-bonded Turntrans-123.728.9-171.5-14374.4000115.3
658R38.9Very low51.2Low243 Ų243127.1 Ų127.192%0.91764%0.639SS**SBendtrans-125.731.5170.5-66.6-163.3-175.6-160.83.7113.5
659S42.7Very low52.1Low93 Ų93124.7 Ų124.765%0.6562%0.622SS**SBendtrans-136.713.1-170.651.40000115.5
660R49.7Very low54Low209 Ų209123.9 Ų123.979%0.78961%0.612SS**  trans-135.298.2175-74.1-173.9171.9-173.6-2.3112.3
661T44.4Very low55.3Low147 Ų147120.3 Ų120.390%0.90261%0.608SS**SBendtrans-176.847.4156.116.80000113.3
662K43.5Very low56.8Low200 Ų200119.8 Ų119.887%0.8760%0.604SS**SBendtrans-165.8137.2148.8-112.8167-176.4177.10108.1S664K662-S664 PolarHBondContact O-N 3.29Å
663G52.8Low58.6Low56 Ų56119.2 Ų119.258%0.57760%0.601SS**  trans-46.7116.6-156.400000115.5
664S65.3Low60.6Low51 Ų51115.1 Ų115.136%0.35758%0.577SS.*  trans-105.2107.6169.259.90000109K662 I666 Y674K662-S664 PolarHBondContact O-N 3.29Å; S664-I666 WeakPolarHBondContact O-CG1 3.45Å; S664-I666 PolarHBondContact O-N 2.95Å; S664-Y674 CarbonylContact C-O 3.58Å; S664-Y674 WeakPolarHBondContact CA-O 3.28Å
665Y77.3Confident62.4Low98 Ų98117.2 Ų117.238%0.38458%0.581SS.*EExtended strand (participates in β ladder)trans-70.1122.9178.1-58.4-85.1000109.4T673 Y674 L677 F680Y665-T673 CarbonylContact O-C 3.22Å; Y665-T673 WeakPolarHBondContact O-CA 3.2Å; Y665-Y674 PolarHBondContact N-O 2.88Å; Y665-Y674 PolarHBondContact O-N 3Å; Y665-L677 HydrophobicContact CD1-CD1 3.87Å; Y665-L677 HydrophobicContact CD2-CB 4.31Å; Y665-L677 HydrophobicContact CE1-CB 4.47Å; Y665-L677 HydrophobicContact CE1-CD1 3.68Å; Y665-L677 HydrophobicContact CE2-CB 3.76Å; Y665-L677 HydrophobicContact CE2-CD1 4.36Å; Y665-L677 HydrophobicContact CG-CD1 4.31Å; Y665-F680 HydrophobicContact CD1-CD1 4.3Å; Y665-F680 HydrophobicContact CD1-CE1 4.49Å; Y665-F680 HydrophobicContact CG-CB 4.27Å; Y665-F680 HydrophobicContact CG-CD1 4.15Å; Y665-F680 HydrophobicContact CG-CG 4.14Å
666I77.1Confident64.1Low82 Ų82114 Ų11442%0.42157%0.572SS.*EExtended strand (participates in β ladder)trans-104.5127.5-174.1-48.9-168.1000109.1S664 T668 T673 F680S664-I666 WeakPolarHBondContact O-CG1 3.45Å; S664-I666 PolarHBondContact O-N 2.95Å; I666-T668 PolarHBondContact O-N 3.46Å; I666-T673 HydrophobicContact CB-CG2 4.44Å; I666-T673 HydrophobicContact CD1-CG2 4.08Å; I666-T673 HydrophobicContact CG1-CG2 3.87Å; I666-T673 HydrophobicContact CG2-CG2 4.18Å; I666-F680 VanDerWaalsContact C-CE2 3.5Å; I666-F680 WeakPolarHBondContact O-CE2 3.1Å
667C83.3Confident66.1Low0 Ų0111.4 Ų111.40%056%0.557CS.*  trans-79.4114.4178.2-169.10000110.3Y669 C670 G671 K672 F680 H683 H687C667-Y669 VanDerWaalsContact C-N 3.26Å; C667-Y669 PolarHBondContact O-N 3.48Å; C667-C670 PolarHBondContact O-N 3.25Å; C667-G671 WeakPolarHBondContact O-CA 3.5Å; C667-G671 PolarHBondContact O-N 2.94Å; C667-K672 PolarHBondContact N-O 3.35Å; C667-F680 HydrophobicContact CB-CE2 4.2Å; C667-H683 WeakPolarHBondContact CB-NE2 3.31Å; C667-H683 PolarHBondContact SG-NE2 2.86Å; C667-H683 VanDerWaalsContact SG-NE2 3.42Å; C667-H687 PolarHBondContact SG-NE2 3.19Å
668T76.8Confident68Low124 Ų124107.8 Ų107.876%0.76155%0.545SS*.THydrogen-bonded Turntrans-51.9-44.8176.545.70000112I666 C670I666-T668 PolarHBondContact O-N 3.46Å; T668-C670 VanDerWaalsContact C-N 3.29Å; T668-C670 PolarHBondContact O-N 2.87Å
669Y68.3Low69.9Low151 Ų151100.5 Ų100.559%0.59252%0.522SS*.THydrogen-bonded Turntrans-66.2-16.3-178.1-57.8-80000116.1C667C667-Y669 VanDerWaalsContact C-N 3.26Å; C667-Y669 PolarHBondContact O-N 3.48Å
670C78.6Confident72Confident46 Ų4697.7 Ų97.731%0.31150%0.498SS..THydrogen-bonded Turntrans-158.718.1-179.873.20000116.5C667 T668 K672 H683 H687C667-C670 PolarHBondContact O-N 3.25Å; T668-C670 VanDerWaalsContact C-N 3.29Å; T668-C670 PolarHBondContact O-N 2.87Å; C670-K672 PolarHBondContact O-N 3.36Å; C670-K672 VanDerWaalsContact SG-CD 3.55Å; C670-H683 PolarHBondContact SG-NE2 3.14Å; C670-H687 WeakPolarHBondContact CB-CE1 3.43Å; C670-H687 PolarHBondContact SG-CE1 2.87Å; C670-H687 PolarHBondContact SG-NE2 3Å
671G74.1Confident73.4Confident49 Ų4993.9 Ų93.951%0.50549%0.487SS..  trans65.6-5.5176.400000117.4C667C667-G671 WeakPolarHBondContact O-CA 3.5Å; C667-G671 PolarHBondContact O-N 2.94Å
672K80.3Confident75.1Confident114 Ų11493.6 Ų93.650%0.49648%0.476SS..  trans-66.5133.9-175.3-69.1174.6-168.3165.60110.8C667 C670 Y674C667-K672 PolarHBondContact N-O 3.35Å; C670-K672 PolarHBondContact O-N 3.36Å; C670-K672 VanDerWaalsContact SG-CD 3.55Å; K672-Y674 HydrophobicContact CB-CE2 3.51Å; K672-Y674 WeakPolarHBondContact O-CD2 3.31Å; K672-Y674 WeakPolarHBondContact O-CE2 3.28Å
673T81.1Confident77Confident89 Ų8985.2 Ų85.255%0.54644%0.439SS..EExtended strand (participates in β ladder)trans-106.7136.8-174.770.20000111.8Y665 I666Y665-T673 CarbonylContact O-C 3.22Å; Y665-T673 WeakPolarHBondContact O-CA 3.2Å; I666-T673 HydrophobicContact CB-CG2 4.44Å; I666-T673 HydrophobicContact CD1-CG2 4.08Å; I666-T673 HydrophobicContact CG1-CG2 3.87Å; I666-T673 HydrophobicContact CG2-CG2 4.18Å
674Y83.5Confident78.2Confident49 Ų4985.5 Ų85.519%0.19243%0.427CS..EExtended strand (participates in β ladder)trans-127.4127.4-170.2-68.7-87.2000111.5S664 Y665 K672 F676 Q679 F680 H683S664-Y674 CarbonylContact C-O 3.58Å; S664-Y674 WeakPolarHBondContact CA-O 3.28Å; Y665-Y674 PolarHBondContact N-O 2.88Å; Y665-Y674 PolarHBondContact O-N 3Å; K672-Y674 HydrophobicContact CB-CE2 3.51Å; K672-Y674 WeakPolarHBondContact O-CD2 3.31Å; K672-Y674 WeakPolarHBondContact O-CE2 3.28Å; Y674-F676 PolarHBondContact O-N 3.31Å; Y674-Q679 HydrophobicContact CD1-CB 3.9Å; Y674-F680 AromaticContact CD2-CD2 3.97Å; Y674-F680 HydrophobicContact CD2-CD2 3.97Å; Y674-F680 HydrophobicContact CG-CB 4.33Å; Y674-F680 HydrophobicContact CG-CD2 4.45Å; Y674-H683 HydrophobicContact CE1-CB 3.92Å; Y674-H683 HydrophobicContact CE2-CB 4.02Å; Y674-H683 AromaticContact CE2-CD2 3.09Å; Y674-H683 WeakPolarHBondContact CE2-CD2 3.48Å; Y674-H683 AromaticContact CE2-CG 3.61Å; Y674-H683 AromaticContact CE2-NE2 3.8Å; Y674-H683 AromaticContact CZ-CD2 3.39Å; Y674-H683 AromaticContact CZ-CG 3.39Å; Y674-H683 PolarHBondContact OH-CD2 2.92Å; Y674-H683 PolarHBondContact OH-ND1 2.92Å
675R80.7Confident78.9Confident197 Ų19791.9 Ų91.974%0.74345%0.448SS*.SBendtrans-73.9-12.6-176.9-166.8176.4179.297.6-0.5113.9
676F74.9Confident78.4Confident111 Ų11193.9 Ų93.949%0.48746%0.463SS..SBendtrans-142138.9-176.9-58.9-77.7000111.2Y674 S678 Q679 F680Y674-F676 PolarHBondContact O-N 3.31Å; F676-S678 PolarHBondContact O-N 2.93Å; F676-Q679 HydrophobicContact CB-CG 4.3Å; F676-Q679 PolarHBondContact O-N 2.87Å; F676-Q679 VanDerWaalsContact O-N 3.16Å; F676-F680 PolarHBondContact O-N 3.34Å; F676-F680 VanDerWaalsContact O-N 3.1Å
677L75.3Confident78.3Confident70 Ų7092.5 Ų92.537%0.36646%0.455SS..Hα-helixtrans-61-30.4-178.3-17565.3000113Y665 F680 K681Y665-L677 HydrophobicContact CD1-CD1 3.87Å; Y665-L677 HydrophobicContact CD2-CB 4.31Å; Y665-L677 HydrophobicContact CE1-CB 4.47Å; Y665-L677 HydrophobicContact CE1-CD1 3.68Å; Y665-L677 HydrophobicContact CE2-CB 3.76Å; Y665-L677 HydrophobicContact CE2-CD1 4.36Å; Y665-L677 HydrophobicContact CG-CD1 4.31Å; L677-F680 HydrophobicContact CD1-CD1 3.97Å; L677-F680 PolarHBondContact O-N 2.78Å; L677-K681 HydrophobicContact CD1-CG 4.38Å; L677-K681 HydrophobicContact CG-CD 4.27Å; L677-K681 HydrophobicContact CG-CG 4.42Å; L677-K681 WeakPolarHBondContact O-CB 3.38Å; L677-K681 WeakPolarHBondContact O-CG 3.22Å; L677-K681 PolarHBondContact O-N 2.67Å
678S80.4Confident77.1Confident84 Ų8498.6 Ų98.659%0.58749%0.494SS*.Hα-helixtrans-64.9-45.1175.6500000112.3F676 F680 K681 Q682F676-S678 PolarHBondContact O-N 2.93Å; S678-F680 VanDerWaalsContact C-N 3.33Å; S678-K681 PolarHBondContact O-N 2.78Å; S678-Q682 WeakPolarHBondContact O-CB 3.27Å; S678-Q682 PolarHBondContact O-N 2.73Å
679Q79.1Confident75.8Confident90 Ų9095.4 Ų95.442%0.42149%0.486SS..Hα-helixtrans-66.6-37.3176.3-62.7177-14.600111.2Y674 F676 H683Y674-Q679 HydrophobicContact CD1-CB 3.9Å; F676-Q679 HydrophobicContact CB-CG 4.3Å; F676-Q679 PolarHBondContact O-N 2.87Å; F676-Q679 VanDerWaalsContact O-N 3.16Å; Q679-H683 VanDerWaalsContact O-CB 3.29Å; Q679-H683 WeakPolarHBondContact O-CB 3.26Å; Q679-H683 PolarHBondContact O-N 2.82Å
680F85.9Confident74.6Confident34 Ų3496.9 Ų96.915%0.14950%0.498CS..Hα-helixtrans-63.4-50.3174-178.2-117.2000112.7Y665 I666 C667 Y674 F676 L677 S678 Q682 H683 I684Y665-F680 HydrophobicContact CD1-CD1 4.3Å; Y665-F680 HydrophobicContact CD1-CE1 4.49Å; Y665-F680 HydrophobicContact CG-CB 4.27Å; Y665-F680 HydrophobicContact CG-CD1 4.15Å; Y665-F680 HydrophobicContact CG-CG 4.14Å; I666-F680 VanDerWaalsContact C-CE2 3.5Å; I666-F680 WeakPolarHBondContact O-CE2 3.1Å; C667-F680 HydrophobicContact CB-CE2 4.2Å; Y674-F680 AromaticContact CD2-CD2 3.97Å; Y674-F680 HydrophobicContact CD2-CD2 3.97Å; Y674-F680 HydrophobicContact CG-CB 4.33Å; Y674-F680 HydrophobicContact CG-CD2 4.45Å; F676-F680 PolarHBondContact O-N 3.34Å; F676-F680 VanDerWaalsContact O-N 3.1Å; L677-F680 HydrophobicContact CD1-CD1 3.97Å; L677-F680 PolarHBondContact O-N 2.78Å; S678-F680 VanDerWaalsContact C-N 3.33Å; F680-Q682 VanDerWaalsContact C-N 3.32Å; F680-Q682 PolarHBondContact O-N 3.37Å; F680-H683 PolarHBondContact O-N 3.18Å; F680-H683 VanDerWaalsContact O-N 3.12Å; F680-I684 HydrophobicContact CD1-CD1 4.09Å; F680-I684 HydrophobicContact CD2-CD1 4.31Å; F680-I684 HydrophobicContact CE1-CD1 3.57Å; F680-I684 HydrophobicContact CE2-CD1 3.78Å; F680-I684 HydrophobicContact CE2-CG1 4.33Å; F680-I684 HydrophobicContact CG-CD1 4.46Å; F680-I684 HydrophobicContact CZ-CD1 3.42Å; F680-I684 VanDerWaalsContact CZ-CD1 3.42Å; F680-I684 HydrophobicContact CZ-CG1 4.42Å; F680-I684 PolarHBondContact O-N 2.91Å
681K79.3Confident72.7Confident129 Ų129102.8 Ų102.856%0.56152%0.518SS*.Hα-helixtrans-64.6-34.5177-73.7-176176.2-173.20112.3L677 S678 K685L677-K681 HydrophobicContact CD1-CG 4.38Å; L677-K681 HydrophobicContact CG-CD 4.27Å; L677-K681 HydrophobicContact CG-CG 4.42Å; L677-K681 WeakPolarHBondContact O-CB 3.38Å; L677-K681 WeakPolarHBondContact O-CG 3.22Å; L677-K681 PolarHBondContact O-N 2.67Å; S678-K681 PolarHBondContact O-N 2.78Å; K681-K685 WeakPolarHBondContact O-CG 3.45Å; K681-K685 PolarHBondContact O-N 2.67Å
682Q80.4Confident70.8Confident142 Ų142106.9 Ų106.966%0.66454%0.536SS*.Hα-helixtrans-68.3-37.8171.7-172.7173.717.300111.9S678 F680S678-Q682 WeakPolarHBondContact O-CB 3.27Å; S678-Q682 PolarHBondContact O-N 2.73Å; F680-Q682 VanDerWaalsContact C-N 3.32Å; F680-Q682 PolarHBondContact O-N 3.37Å
683H83Confident68.8Low23 Ų23108.5 Ų108.511%0.10655%0.549CS..Hα-helixtrans-69.6-41.6176.9169.547.5000113.2C667 C670 Y674 Q679 F680 K685 M686 H687C667-H683 WeakPolarHBondContact CB-NE2 3.31Å; C667-H683 PolarHBondContact SG-NE2 2.86Å; C667-H683 VanDerWaalsContact SG-NE2 3.42Å; C670-H683 PolarHBondContact SG-NE2 3.14Å; Y674-H683 HydrophobicContact CE1-CB 3.92Å; Y674-H683 HydrophobicContact CE2-CB 4.02Å; Y674-H683 AromaticContact CE2-CD2 3.09Å; Y674-H683 WeakPolarHBondContact CE2-CD2 3.48Å; Y674-H683 AromaticContact CE2-CG 3.61Å; Y674-H683 AromaticContact CE2-NE2 3.8Å; Y674-H683 AromaticContact CZ-CD2 3.39Å; Y674-H683 AromaticContact CZ-CG 3.39Å; Y674-H683 PolarHBondContact OH-CD2 2.92Å; Y674-H683 PolarHBondContact OH-ND1 2.92Å; Q679-H683 VanDerWaalsContact O-CB 3.29Å; Q679-H683 WeakPolarHBondContact O-CB 3.26Å; Q679-H683 PolarHBondContact O-N 2.82Å; F680-H683 PolarHBondContact O-N 3.18Å; F680-H683 VanDerWaalsContact O-N 3.12Å; H683-K685 PolarHBondContact O-N 3.41Å; H683-M686 WeakPolarHBondContact O-CA 3.42Å; H683-M686 VanDerWaalsContact O-CB 3.32Å; H683-M686 WeakPolarHBondContact O-CB 3.02Å; H683-M686 PolarHBondContact O-N 2.9Å; H683-H687 AromaticContact CD2-NE2 3.39Å; H683-H687 PolarHBondContact CD2-NE2 3.2Å; H683-H687 AromaticContact CE1-CE1 3.97Å; H683-H687 AromaticContact CE1-NE2 2.67Å; H683-H687 PolarHBondContact CE1-NE2 3.44Å; H683-H687 AromaticContact ND1-NE2 3.71Å; H683-H687 AromaticContact NE2-NE2 2.38Å; H683-H687 PolarHBondContact NE2-NE2 2.97Å
684I76.9Confident66.6Low63 Ų63107.4 Ų107.432%0.32356%0.555SS.*Hα-helixtrans-60.9-35.9178.1-74.8176.5000111.2F680 M686 H687F680-I684 HydrophobicContact CD1-CD1 4.09Å; F680-I684 HydrophobicContact CD2-CD1 4.31Å; F680-I684 HydrophobicContact CE1-CD1 3.57Å; F680-I684 HydrophobicContact CE2-CD1 3.78Å; F680-I684 HydrophobicContact CE2-CG1 4.33Å; F680-I684 HydrophobicContact CG-CD1 4.46Å; F680-I684 HydrophobicContact CZ-CD1 3.42Å; F680-I684 VanDerWaalsContact CZ-CD1 3.42Å; F680-I684 HydrophobicContact CZ-CG1 4.42Å; F680-I684 PolarHBondContact O-N 2.91Å; I684-M686 PolarHBondContact O-N 3.21Å; I684-H687 PolarHBondContact O-N 3.05Å
685K80.3Confident64.3Low184 Ų184108.8 Ų108.880%0.858%0.584SS**THydrogen-bonded Turntrans-64.7-5.3171.9-71.3-173.6174.5-164.60114.9K681 H683K681-K685 WeakPolarHBondContact O-CG 3.45Å; K681-K685 PolarHBondContact O-N 2.67Å; H683-K685 PolarHBondContact O-N 3.41Å
686M67.6Low62.1Low140 Ų140106.8 Ų106.869%0.6959%0.588SS**THydrogen-bonded Turntrans-100.86.5173.2-57.4-59.5-52.200113.2H683 I684 P688H683-M686 WeakPolarHBondContact O-CA 3.42Å; H683-M686 VanDerWaalsContact O-CB 3.32Å; H683-M686 WeakPolarHBondContact O-CB 3.02Å; H683-M686 PolarHBondContact O-N 2.9Å; I684-M686 PolarHBondContact O-N 3.21Å; M686-P688 WeakPolarHBondContact O-CD 3.47Å
687H73.8Confident60.1Low54 Ų54110.7 Ų110.725%0.2561%0.605CS.*SBendtrans-93.1113.2165.1-69.9-66.2000109C667 C670 H683 I684 G689C667-H687 PolarHBondContact SG-NE2 3.19Å; C670-H687 WeakPolarHBondContact CB-CE1 3.43Å; C670-H687 PolarHBondContact SG-CE1 2.87Å; C670-H687 PolarHBondContact SG-NE2 3Å; H683-H687 AromaticContact CD2-NE2 3.39Å; H683-H687 PolarHBondContact CD2-NE2 3.2Å; H683-H687 AromaticContact CE1-CE1 3.97Å; H683-H687 AromaticContact CE1-NE2 2.67Å; H683-H687 PolarHBondContact CE1-NE2 3.44Å; H683-H687 AromaticContact ND1-NE2 3.71Å; H683-H687 AromaticContact NE2-NE2 2.38Å; H683-H687 PolarHBondContact NE2-NE2 2.97Å; I684-H687 PolarHBondContact O-N 3.05Å; H687-G689 PolarHBondContact O-N 3.49Å
688P58.9Low58.2Low128 Ų128114 Ų11483%0.83163%0.628SS**  trans-83115.5-178.331.8-32.1000110.9M686M686-P688 WeakPolarHBondContact O-CD 3.47Å
689G49.4Very low56.9Low56 Ų56115 Ų11558%0.57763%0.633SS**  trans84.7132.3-172.700000111.4H687H687-G689 PolarHBondContact O-N 3.49Å
690E42.2Very low54.4Low183 Ų183119.3 Ų119.386%0.85565%0.65SS**  cis-114.7163.210.2-64.1171.8137.200112.3
691K39.3Very low51.7Low169 Ų169125 Ų12574%0.73568%0.677SS**  trans-76.1140.9163.4-62.8175.1-176.71730108I693K691-I693 VanDerWaalsContact C-N 3.28Å; K691-I693 HydrophobicContact CB-CD1 4.1Å; K691-I693 HydrophobicContact CB-CG1 4.1Å; K691-I693 HydrophobicContact CD-CD1 4.13Å; K691-I693 PolarHBondContact O-N 3.07Å
692P34.2Very low49.3Very low135 Ų135126.4 Ų126.488%0.87768%0.683SS**  trans-72.682.9172.430.5-34.4000110.6
693I38.7Very low46.7Very low148 Ų148125.3 Ų125.376%0.75968%0.682SS**  trans-143.3122.8174.4-49.2174.8000106.6K691K691-I693 VanDerWaalsContact C-N 3.28Å; K691-I693 HydrophobicContact CB-CD1 4.1Å; K691-I693 HydrophobicContact CB-CG1 4.1Å; K691-I693 HydrophobicContact CD-CD1 4.13Å; K691-I693 PolarHBondContact O-N 3.07Å
694G34.9Very low44.2Very low66 Ų66132.5 Ų132.568%0.6872%0.715SS**  cis-177.6-175.9-2.400000110.4N696G694-N696 PolarHBondContact O-N 3.31Å
695G34.5Very low41.9Very low78 Ų78137.3 Ų137.380%0.80474%0.74SS**SBendtrans-70.3123.4173.500000112.1
696N34.2Very low39.9Very low155 Ų155136.5 Ų136.583%0.82974%0.738SS**SBendtrans79.1129.6163.7-67.5-45.1000120.8G694G694-N696 PolarHBondContact O-N 3.31Å
697K34.4Very low38.1Very low194 Ų194137.3 Ų137.384%0.84374%0.744SS**  trans91.291.2153.4-66.6171.6-177.7-177.50120.9
698V35.2Very low35.9Very low138 Ų138143.1 Ų143.184%0.83677%0.771SS**  6.3154.5126.6-116.50000119.7
699P52.5Low34.8Very low107 Ų107142 Ų14270%0.69577%0.767SS**  -131.1-179.9-75.543.2-28.9000112.9
700K26.9Very low34.7Very low179 Ų179144.8 Ų144.878%0.77877%0.774SS**  trans-179.3126.6130.8-102.5164.5-177.9-179.40115.7
701Q29.3Very low35Very low153 Ų153141.7 Ų141.772%0.71577%0.767SS**  trans32.1129.4132-66175.5-5000122.6
702K27.7Very low35.2Very low159 Ų159141.2 Ų141.269%0.69177%0.768SS**  69.1155.6129.7-73.8178.2145-73.50119
703D26.6Very low35.5Very low119 Ų119141.3 Ų141.364%0.63676%0.761SS**  cis-144.3-176.90.2-115.4-31.5000111.1
704H31.5Very low35.9Very low175 Ų175143.1 Ų143.181%0.8176%0.763SS**  trans-61.9153.9169.1-77.2-109.6000112.9
705I27.8Very low36.7Very low164 Ų164145.9 Ų145.984%0.84176%0.759SS**  -175.9158.8111-94.5162.1000111.8
706H38.6Very low38.1Very low167 Ų167146.4 Ų146.477%0.77375%0.746SS**  trans-98.2144.1-176.3-163.6-86.1000110.3
707I28.3Very low39.6Very low157 Ų157141.8 Ų141.881%0.80572%0.718SS**  trans-151.9162166.3-104.9152.5000109.3
708E29.4Very low41Very low175 Ų175136.6 Ų136.682%0.81870%0.696SS**  trans-95.2174.5-147.9-61172.9118.400116.1
709S35.8Very low42.8Very low106 Ų106130 Ų13074%0.74166%0.657SS**  trans-74.5165.1175.565.20000112.9
710P46.3Very low43.5Very low113 Ų113134.5 Ų134.573%0.73466%0.659SS**  -137.8154.392.636.1-24.2000115.9
711V48.9Very low45.2Very low118 Ų118129.3 Ų129.372%0.71564%0.64SS**  trans23.1123.4135.1-168.20000116.1
712E43.4Very low46.8Very low159 Ų159124.5 Ų124.574%0.74362%0.623SS**  -163.1-172.463.1-153.3144-117.800114.8
713N39.8Very low48.4Very low138 Ų138122.2 Ų122.274%0.73862%0.618SS**  trans58.465.3163.8-67.7-52.9000118.1E715N713-E715 PolarHBondContact O-N 3.3Å; N713-E715 VanDerWaalsContact O-N 3.15Å
714K49Very low50.3Low185 Ų185118 Ų11880%0.80460%0.6SS**  trans-72.298.5153.7-73.8-177.6178.9175.20109.8V716K714-V716 WeakPolarHBondContact O-CG2 3.48Å; K714-V716 PolarHBondContact O-N 3.22Å; K714-V716 VanDerWaalsContact O-N 3.15Å
715E51.6Low52.2Low124 Ų124117 Ų11758%0.57959%0.593SS**  trans-53.3118.6172.1-70.2-165152.400110.5N713 Y717N713-E715 PolarHBondContact O-N 3.3Å; N713-E715 VanDerWaalsContact O-N 3.15Å; E715-Y717 HydrophobicContact CB-CD2 4.3Å; E715-Y717 HydrophobicContact CB-CE1 4.11Å; E715-Y717 HydrophobicContact CB-CE2 3.66Å; E715-Y717 WeakPolarHBondContact O-CD2 3.28Å; E715-Y717 VanDerWaalsContact O-CE2 3.24Å; E715-Y717 WeakPolarHBondContact O-CE2 3.12Å; E715-Y717 PolarHBondContact O-N 2.76Å; E715-Y717 VanDerWaalsContact OE2-CE1 3.3Å; E715-Y717 WeakPolarHBondContact OE2-CE1 3.37Å; E715-Y717 PolarHBondContact OE2-OH 3.05Å
716V62.5Low54.7Low90 Ų90110.7 Ų110.755%0.54556%0.561SS.*  trans-88.793-176.4-177.50000109.8K714 Q718 K725K714-V716 WeakPolarHBondContact O-CG2 3.48Å; K714-V716 PolarHBondContact O-N 3.22Å; K714-V716 VanDerWaalsContact O-N 3.15Å; V716-Q718 PolarHBondContact O-N 2.79Å; V716-K725 HydrophobicContact CG1-CB 3.51Å; V716-K725 HydrophobicContact CG1-CD 3.84Å; V716-K725 HydrophobicContact CG1-CG 3.57Å
717Y66.1Low56.1Low58 Ų58106.6 Ų106.623%0.22755%0.551CS.*EExtended strand (participates in β ladder)trans-75.796.9-174.5-60.7-82.4000111.8E715 L726 L729E715-Y717 HydrophobicContact CB-CD2 4.3Å; E715-Y717 HydrophobicContact CB-CE1 4.11Å; E715-Y717 HydrophobicContact CB-CE2 3.66Å; E715-Y717 WeakPolarHBondContact O-CD2 3.28Å; E715-Y717 VanDerWaalsContact O-CE2 3.24Å; E715-Y717 WeakPolarHBondContact O-CE2 3.12Å; E715-Y717 PolarHBondContact O-N 2.76Å; E715-Y717 VanDerWaalsContact OE2-CE1 3.3Å; E715-Y717 WeakPolarHBondContact OE2-CE1 3.37Å; E715-Y717 PolarHBondContact OE2-OH 3.05Å; Y717-L726 PolarHBondContact N-O 2.99Å; Y717-L726 WeakPolarHBondContact O-CB 3.1Å; Y717-L726 PolarHBondContact O-N 2.86Å; Y717-L729 HydrophobicContact CD1-CB 3.93Å; Y717-L729 HydrophobicContact CD1-CD1 3.98Å; Y717-L729 HydrophobicContact CD2-CB 4.46Å; Y717-L729 HydrophobicContact CE1-CB 3.7Å; Y717-L729 HydrophobicContact CE1-CD1 4.16Å; Y717-L729 HydrophobicContact CE1-CG 4.36Å; Y717-L729 HydrophobicContact CE2-CB 4.2Å; Y717-L729 HydrophobicContact CG-CB 4.3Å
718Q64.2Low58.4Low85 Ų85100.9 Ų100.940%0.39753%0.525SS..EExtended strand (participates in β ladder)trans-82.9120.3-174.8-162.7156.824.800112.2V716 R720 N723 A724 K725 Q732V716-Q718 PolarHBondContact O-N 2.79Å; Q718-R720 PolarHBondContact O-N 3.09Å; Q718-N723 HydrophobicContact CG-CB 4.18Å; Q718-N723 WeakPolarHBondContact CG-O 3.15Å; Q718-N723 PolarHBondContact NE2-O 3.32Å; Q718-A724 CarbonylContact C-O 3.47Å; Q718-A724 WeakPolarHBondContact CA-O 3.44Å; Q718-K725 HydrophobicContact CG-CG 4.42Å; Q718-Q732 PolarHBondContact O-NE2 2.9Å
719C73.1Confident60.4Low0 Ų097.5 Ų97.50%051%0.512CS..  trans-59.8124-178171.80000112L721 C722 N723 A724 L726 H735 E736C719-L721 PolarHBondContact O-N 2.76Å; C719-C722 PolarHBondContact O-N 2.88Å; C719-C722 PolarHBondContact SG-SG 3.41Å; C719-N723 WeakPolarHBondContact O-CA 3.27Å; C719-N723 PolarHBondContact O-N 2.99Å; C719-A724 HydrophobicContact CB-CB 4.35Å; C719-A724 PolarHBondContact N-O 2.94Å; C719-L726 HydrophobicContact CB-CD1 4.19Å; C719-H735 VanDerWaalsContact SG-CD2 3.6Å; C719-E736 VanDerWaalsContact SG-CG 3.57Å
720R66.7Low62.2Low200 Ų20098.6 Ų98.676%0.75551%0.508SS*.THydrogen-bonded Turntrans-71.24.5-173.3-57.2173.7-177-155.10.1115Q718 E736Q718-R720 PolarHBondContact O-N 3.09Å; R720-E736 VanDerWaalsContact CB-OE1 3.26Å; R720-E736 WeakPolarHBondContact CB-OE1 3.41Å; R720-E736 VanDerWaalsContact CG-OE1 3.24Å; R720-E736 WeakPolarHBondContact CG-OE1 3.42Å; R720-E736 PolarHBondContact N-OE1 2.74Å
721L63Low63.3Low71 Ų7197.3 Ų97.337%0.37249%0.493SS..THydrogen-bonded Turntrans-121.6-17.7-174.9-62176.6000114.3C719 E736 C739 R740C719-L721 PolarHBondContact O-N 2.76Å; L721-E736 HydrophobicContact CD1-CG 4.47Å; L721-C739 HydrophobicContact CB-CB 3.97Å; L721-C739 HydrophobicContact CD1-CB 3.82Å; L721-R740 HydrophobicContact CD1-CG 3.75Å
722C63.6Low64.6Low52 Ų5292.7 Ų92.735%0.35146%0.463SS..THydrogen-bonded Turntrans-146.1-1.9-177.5660000113.7C719 A724 H735 C739C719-C722 PolarHBondContact O-N 2.88Å; C719-C722 PolarHBondContact SG-SG 3.41Å; C722-A724 PolarHBondContact O-N 3.13Å; C722-A724 VanDerWaalsContact O-N 3.14Å; C722-A724 VanDerWaalsContact SG-CB 3.57Å; C722-H735 PolarHBondContact SG-NE2 3.24Å; C722-C739 VanDerWaalsContact SG-SG 3.7Å
723N59.9Low65.9Low110 Ų11086.4 Ų86.459%0.58844%0.441SS*.  trans56.420.7-175.7-65.5-5.6000115.7Q718 C719 K725Q718-N723 HydrophobicContact CG-CB 4.18Å; Q718-N723 WeakPolarHBondContact CG-O 3.15Å; Q718-N723 PolarHBondContact NE2-O 3.32Å; C719-N723 WeakPolarHBondContact O-CA 3.27Å; C719-N723 PolarHBondContact O-N 2.99Å; N723-K725 PolarHBondContact O-N 3.5Å
724A67.9Low67.4Low32 Ų3283.3 Ų83.326%0.26443%0.425SS..  trans-61.2126.9167.600000110.6Q718 C719 C722Q718-A724 CarbonylContact C-O 3.47Å; Q718-A724 WeakPolarHBondContact CA-O 3.44Å; C719-A724 HydrophobicContact CB-CB 4.35Å; C719-A724 PolarHBondContact N-O 2.94Å; C722-A724 PolarHBondContact O-N 3.13Å; C722-A724 VanDerWaalsContact O-N 3.14Å; C722-A724 VanDerWaalsContact SG-CB 3.57Å
725K70.3Confident68.5Low152 Ų15276.3 Ų76.366%0.66140%0.395SS*.EExtended strand (participates in β ladder)trans-79.3124.5173.2-73.6-178.5168.5-172.90109V716 Q718 N723V716-K725 HydrophobicContact CG1-CB 3.51Å; V716-K725 HydrophobicContact CG1-CD 3.84Å; V716-K725 HydrophobicContact CG1-CG 3.57Å; Q718-K725 HydrophobicContact CG-CG 4.42Å; N723-K725 PolarHBondContact O-N 3.5Å
726L79.5Confident69.5Low32 Ų3271.2 Ų71.217%0.16837%0.371CS..EExtended strand (participates in β ladder)trans-128.5155.3-173.9-61.4161000110.8Y717 C719 E731 Q732 H735Y717-L726 PolarHBondContact N-O 2.99Å; Y717-L726 WeakPolarHBondContact O-CB 3.1Å; Y717-L726 PolarHBondContact O-N 2.86Å; C719-L726 HydrophobicContact CB-CD1 4.19Å; L726-E731 HydrophobicContact CB-CB 4.21Å; L726-Q732 HydrophobicContact CD1-CB 4.35Å; L726-H735 HydrophobicContact CD1-CB 3.44Å; L726-H735 VanDerWaalsContact CD1-CB 3.44Å; L726-H735 HydrophobicContact CD2-CB 4.48Å
727S69.4Low69.9Low82 Ų8274.6 Ų74.657%0.57337%0.374SS*.SBendtrans-87.3-11.6-166.178.20000114.6E731S727-E731 WeakPolarHBondContact CA-OE2 3.4Å; S727-E731 WeakPolarHBondContact CB-OE2 3.11Å; S727-E731 PolarHBondContact N-OE2 2.75Å; S727-E731 VanDerWaalsContact OG-CD 3.29Å; S727-E731 PolarHBondContact OG-OE1 3.15Å; S727-E731 PolarHBondContact OG-OE2 3.15Å
728S75.9Confident69.6Low37 Ų3776.9 Ų76.926%0.25939%0.389SS..SBendtrans-148.4157.2173.868.60000113.4I730 E731 Q732S728-I730 PolarHBondContact O-N 3.42Å; S728-E731 PolarHBondContact N-OE2 3.36Å; S728-E731 WeakPolarHBondContact O-CB 3.17Å; S728-E731 PolarHBondContact O-N 2.93Å; S728-E731 VanDerWaalsContact O-N 3.14Å; S728-E731 WeakPolarHBondContact OG-CB 3.4Å; S728-E731 WeakPolarHBondContact OG-CG 3.31Å; S728-E731 PolarHBondContact OG-N 3.4Å; S728-E731 VanDerWaalsContact OG-N 3.07Å; S728-Q732 PolarHBondContact O-N 3.33Å
729L72.6Confident69.4Low104 Ų10472.9 Ų72.955%0.54537%0.371SS..Hα-helixtrans-59.3-29.1173.1-176.757.5000112.2Y717 Q732 G733Y717-L729 HydrophobicContact CD1-CB 3.93Å; Y717-L729 HydrophobicContact CD1-CD1 3.98Å; Y717-L729 HydrophobicContact CD2-CB 4.46Å; Y717-L729 HydrophobicContact CE1-CB 3.7Å; Y717-L729 HydrophobicContact CE1-CD1 4.16Å; Y717-L729 HydrophobicContact CE1-CG 4.36Å; Y717-L729 HydrophobicContact CE2-CB 4.2Å; Y717-L729 HydrophobicContact CG-CB 4.3Å; L729-Q732 VanDerWaalsContact CD1-OE1 3.25Å; L729-G733 PolarHBondContact O-N 3.08Å
730I72.7Confident69Low128 Ų12880.2 Ų80.266%0.65640%0.398SS*.Hα-helixtrans-74-41.8177.5-59.9175.9000110.2S728 G733 N734S728-I730 PolarHBondContact O-N 3.42Å; I730-G733 PolarHBondContact O-N 3.16Å; I730-N734 WeakPolarHBondContact O-CB 3.38Å; I730-N734 PolarHBondContact O-N 3.26Å; I730-N734 PolarHBondContact O-ND2 2.82Å
731E68.9Low68.2Low86 Ų8677.3 Ų77.340%0.40240%0.398SS..Hα-helixtrans-62.7-44.4169.3-75.7178.4165.200111.7L726 S727 S728 G733 N734 H735L726-E731 HydrophobicContact CB-CB 4.21Å; S727-E731 WeakPolarHBondContact CA-OE2 3.4Å; S727-E731 WeakPolarHBondContact CB-OE2 3.11Å; S727-E731 PolarHBondContact N-OE2 2.75Å; S727-E731 VanDerWaalsContact OG-CD 3.29Å; S727-E731 PolarHBondContact OG-OE1 3.15Å; S727-E731 PolarHBondContact OG-OE2 3.15Å; S728-E731 PolarHBondContact N-OE2 3.36Å; S728-E731 WeakPolarHBondContact O-CB 3.17Å; S728-E731 PolarHBondContact O-N 2.93Å; S728-E731 VanDerWaalsContact O-N 3.14Å; S728-E731 WeakPolarHBondContact OG-CB 3.4Å; S728-E731 WeakPolarHBondContact OG-CG 3.31Å; S728-E731 PolarHBondContact OG-N 3.4Å; S728-E731 VanDerWaalsContact OG-N 3.07Å; E731-G733 VanDerWaalsContact C-N 3.33Å; E731-G733 PolarHBondContact O-N 3.48Å; E731-N734 PolarHBondContact O-N 3.33Å; E731-H735 WeakPolarHBondContact O-CB 3.41Å; E731-H735 PolarHBondContact O-N 3.05Å
732Q77.6Confident68.1Low22 Ų2274.5 Ų74.510%0.10339%0.385CS..Hα-helixtrans-57.4-45.9174.3-168.4-164.734.900111.1Q718 L726 S728 L729 N734 E736Q718-Q732 PolarHBondContact O-NE2 2.9Å; L726-Q732 HydrophobicContact CD1-CB 4.35Å; S728-Q732 PolarHBondContact O-N 3.33Å; L729-Q732 VanDerWaalsContact CD1-OE1 3.25Å; Q732-N734 PolarHBondContact O-N 2.92Å; Q732-E736 VanDerWaalsContact O-CB 3.24Å; Q732-E736 WeakPolarHBondContact O-CB 3.39Å; Q732-E736 WeakPolarHBondContact O-CG 2.93Å; Q732-E736 PolarHBondContact O-N 3.16Å
733G70.6Confident67.9Low27 Ų2774.3 Ų74.328%0.27838%0.382SS..Hα-helixtrans-63.1-39.2176.600000113.7L729 I730 E731 R737L729-G733 PolarHBondContact O-N 3.08Å; I730-G733 PolarHBondContact O-N 3.16Å; E731-G733 VanDerWaalsContact C-N 3.33Å; E731-G733 PolarHBondContact O-N 3.48Å; G733-R737 VanDerWaalsContact O-CD 3.29Å; G733-R737 WeakPolarHBondContact O-CD 3.35Å; G733-R737 WeakPolarHBondContact O-CG 3.37Å; G733-R737 PolarHBondContact O-N 2.63Å; G733-R737 VanDerWaalsContact O-N 3.09Å
734N70.3Confident68.5Low73 Ų7372 Ų7239%0.3937%0.372SS..Hα-helixtrans-76.6-42.2178.7-72.1-26.9000112.5I730 E731 Q732 E736 R737 L738I730-N734 WeakPolarHBondContact O-CB 3.38Å; I730-N734 PolarHBondContact O-N 3.26Å; I730-N734 PolarHBondContact O-ND2 2.82Å; E731-N734 PolarHBondContact O-N 3.33Å; Q732-N734 PolarHBondContact O-N 2.92Å; N734-E736 VanDerWaalsContact C-N 3.33Å; N734-E736 PolarHBondContact O-N 3.4Å; N734-R737 WeakPolarHBondContact O-CB 2.95Å; N734-R737 PolarHBondContact O-N 3.3Å; N734-R737 PolarHBondContact OD1-NH1 3.19Å; N734-L738 WeakPolarHBondContact O-CG 3.18Å; N734-L738 PolarHBondContact O-N 2.73Å
735H71.9Confident68.7Low37 Ų3770.5 Ų70.517%0.17136%0.36CS..Hα-helixtrans-65-35172.7-173.5108.9000111.3C719 C722 L726 E731 L738 C739C719-H735 VanDerWaalsContact SG-CD2 3.6Å; C722-H735 PolarHBondContact SG-NE2 3.24Å; L726-H735 HydrophobicContact CD1-CB 3.44Å; L726-H735 VanDerWaalsContact CD1-CB 3.44Å; L726-H735 HydrophobicContact CD2-CB 4.48Å; E731-H735 WeakPolarHBondContact O-CB 3.41Å; E731-H735 PolarHBondContact O-N 3.05Å; H735-L738 CarbonylContact O-C 3.56Å; H735-L738 PolarHBondContact O-N 3.1Å; H735-C739 VanDerWaalsContact CD2-SG 3.52Å; H735-C739 PolarHBondContact NE2-SG 3.4Å; H735-C739 WeakPolarHBondContact O-CB 3.19Å; H735-C739 PolarHBondContact O-N 2.92Å
736E73.1Confident68.3Low18 Ų1866.6 Ų66.68%0.08435%0.35CS..Hα-helixtrans-67.5-37.2170.6-85.9-163.9-16100112.4C719 R720 L721 Q732 N734 L738 C739 R740C719-E736 VanDerWaalsContact SG-CG 3.57Å; R720-E736 VanDerWaalsContact CB-OE1 3.26Å; R720-E736 WeakPolarHBondContact CB-OE1 3.41Å; R720-E736 VanDerWaalsContact CG-OE1 3.24Å; R720-E736 WeakPolarHBondContact CG-OE1 3.42Å; R720-E736 PolarHBondContact N-OE1 2.74Å; L721-E736 HydrophobicContact CD1-CG 4.47Å; Q732-E736 VanDerWaalsContact O-CB 3.24Å; Q732-E736 WeakPolarHBondContact O-CB 3.39Å; Q732-E736 WeakPolarHBondContact O-CG 2.93Å; Q732-E736 PolarHBondContact O-N 3.16Å; N734-E736 VanDerWaalsContact C-N 3.33Å; N734-E736 PolarHBondContact O-N 3.4Å; E736-L738 VanDerWaalsContact C-N 3.29Å; E736-L738 PolarHBondContact O-N 3.35Å; E736-C739 CarbonylContact O-C 3.55Å; E736-C739 PolarHBondContact O-N 2.99Å; E736-R740 WeakPolarHBondContact O-CB 3.26Å; E736-R740 WeakPolarHBondContact O-CD 3.48Å; E736-R740 WeakPolarHBondContact O-CG 3.33Å; E736-R740 PolarHBondContact O-N 3.42Å; E736-R740 PolarHBondContact O-NE 3.23Å; E736-R740 IonicContact OE2-CZ 2.73Å; E736-R740 IonicContact OE2-NE 2.65Å; E736-R740 IonicContact OE2-NH2 3.66Å; E736-R740 PolarHBondContact OE2-NH2 3.36Å
737R70.7Confident67.6Low161 Ų16167.3 Ų67.361%0.60835%0.351SS*.Hα-helixtrans-61.8-39.2171.7-70.8158.3-176.4171.4-3.1111G733 N734 R740 N741G733-R737 VanDerWaalsContact O-CD 3.29Å; G733-R737 WeakPolarHBondContact O-CD 3.35Å; G733-R737 WeakPolarHBondContact O-CG 3.37Å; G733-R737 PolarHBondContact O-N 2.63Å; G733-R737 VanDerWaalsContact O-N 3.09Å; N734-R737 WeakPolarHBondContact O-CB 2.95Å; N734-R737 PolarHBondContact O-N 3.3Å; N734-R737 PolarHBondContact OD1-NH1 3.19Å; R737-R740 PolarHBondContact O-N 3.39Å; R737-N741 PolarHBondContact O-N 2.84Å
738L59.5Low67.7Low105 Ų10564.6 Ų64.655%0.5533%0.331SS..Hα-helixtrans-68.6-42.6172.2-65.7171.6000111.9N734 H735 E736 R740 N741 A742N734-L738 WeakPolarHBondContact O-CG 3.18Å; N734-L738 PolarHBondContact O-N 2.73Å; H735-L738 CarbonylContact O-C 3.56Å; H735-L738 PolarHBondContact O-N 3.1Å; E736-L738 VanDerWaalsContact C-N 3.29Å; E736-L738 PolarHBondContact O-N 3.35Å; L738-R740 PolarHBondContact O-N 3.5Å; L738-N741 CarbonylContact O-C 3.6Å; L738-N741 WeakPolarHBondContact O-CA 3.46Å; L738-N741 PolarHBondContact O-N 3.18Å; L738-A742 WeakPolarHBondContact O-CA 3.42Å; L738-A742 PolarHBondContact O-N 2.9Å
739C60.4Low67.1Low1 Ų166.8 Ų66.81%0.00735%0.347CS..Hα-helixtrans-68.2-16.5175.8-82.80000114.8L721 C722 H735 E736 A742L721-C739 HydrophobicContact CB-CB 3.97Å; L721-C739 HydrophobicContact CD1-CB 3.82Å; C722-C739 VanDerWaalsContact SG-SG 3.7Å; H735-C739 VanDerWaalsContact CD2-SG 3.52Å; H735-C739 PolarHBondContact NE2-SG 3.4Å; H735-C739 WeakPolarHBondContact O-CB 3.19Å; H735-C739 PolarHBondContact O-N 2.92Å; E736-C739 CarbonylContact O-C 3.55Å; E736-C739 PolarHBondContact O-N 2.99Å; C739-A742 WeakPolarHBondContact O-CB 3.47Å
740R64.1Low66.9Low154 Ų15466.3 Ų66.358%0.58134%0.344SS*.Hα-helixtrans-79.8-30.8168.5-69.4160.7-159.9-159.16.3111.7L721 E736 R737 L738L721-R740 HydrophobicContact CD1-CG 3.75Å; E736-R740 WeakPolarHBondContact O-CB 3.26Å; E736-R740 WeakPolarHBondContact O-CD 3.48Å; E736-R740 WeakPolarHBondContact O-CG 3.33Å; E736-R740 PolarHBondContact O-N 3.42Å; E736-R740 PolarHBondContact O-NE 3.23Å; E736-R740 IonicContact OE2-CZ 2.73Å; E736-R740 IonicContact OE2-NE 2.65Å; E736-R740 IonicContact OE2-NH2 3.66Å; E736-R740 PolarHBondContact OE2-NH2 3.36Å; R737-R740 PolarHBondContact O-N 3.39Å; L738-R740 PolarHBondContact O-N 3.5Å
741N50.6Low66.5Low139 Ų13965.4 Ų65.474%0.74333%0.332SS*.Hα-helixtrans-90.1-6.8172.3-64.6-11.5000113.4R737 L738R737-N741 PolarHBondContact O-N 2.84Å; L738-N741 CarbonylContact O-C 3.6Å; L738-N741 WeakPolarHBondContact O-CA 3.46Å; L738-N741 PolarHBondContact O-N 3.18Å
742A59.7Low66.7Low12 Ų1262.8 Ų62.810%0.09932%0.32CS..PPolyproline II helixtrans-57.3145.1-175.500000112.7L738 C739 R751 F752L738-A742 WeakPolarHBondContact O-CA 3.42Å; L738-A742 PolarHBondContact O-N 2.9Å; C739-A742 WeakPolarHBondContact O-CB 3.47Å; A742-R751 HydrophobicContact CB-CB 4.15Å; A742-F752 WeakPolarHBondContact CA-O 3.43Å; A742-F752 WeakPolarHBondContact CB-O 3.31Å
743T61Low65.5Low49 Ų4964.7 Ų64.730%0.30134%0.336SS..EExtended strand (participates in β ladder)trans-73138175.465.40000109.8F752 P755 K758T743-F752 PolarHBondContact N-O 3.28Å; T743-F752 PolarHBondContact O-N 2.79Å; T743-P755 HydrophobicContact CG2-CB 4.18Å; T743-K758 VanDerWaalsContact OG1-CB 3.27Å; T743-K758 WeakPolarHBondContact OG1-CB 3.39Å; T743-K758 VanDerWaalsContact OG1-CD 3.22Å; T743-K758 WeakPolarHBondContact OG1-CD 3.26Å; T743-K758 VanDerWaalsContact OG1-CG 3.28Å; T743-K758 WeakPolarHBondContact OG1-CG 3.38Å
744V72.4Confident65Low62 Ų6264.9 Ų64.938%0.37633%0.332SS..EExtended strand (participates in β ladder)trans-97.1129.8-178.3-1770000108.6L750 R751V744-L750 WeakPolarHBondContact CA-O 3.43Å; V744-R751 HydrophobicContact CG2-CG 4.34Å
745C71.4Confident64.9Low0 Ų064.1 Ų64.10%033%0.332CS..PPolyproline II helixtrans-67.9123.5168173.30000108.8Y747 C748 S749 L750 F752C745-Y747 PolarHBondContact O-N 3.12Å; C745-C748 VanDerWaalsContact CB-SG 3.53Å; C745-C748 PolarHBondContact SG-SG 3.44Å; C745-S749 VanDerWaalsContact O-CA 3.27Å; C745-S749 WeakPolarHBondContact O-CA 3.38Å; C745-S749 PolarHBondContact O-N 2.92Å; C745-L750 PolarHBondContact N-O 3.29Å; C745-F752 HydrophobicContact CB-CD2 4.19Å; C745-F752 HydrophobicContact CB-CE2 3.62Å
746P61.3Low64.8Low69 Ų6968.3 Ų68.345%0.44835%0.351SS..THydrogen-bonded Turntrans-66.2-22.5-17628.8-34.8000112.6E762P746-E762 WeakPolarHBondContact CD-OE1 3.37Å; P746-E762 WeakPolarHBondContact CG-OE1 3.44Å
747Y65.1Low64.7Low48 Ų4871.2 Ų71.219%0.18837%0.367CS..THydrogen-bonded Turntrans-81.6-51.7-175-53.6-61.7000112.9C745 E762 Y767 K768 T771 T778C745-Y747 PolarHBondContact O-N 3.12Å; Y747-E762 HydrophobicContact CD2-CG 4.05Å; Y747-E762 HydrophobicContact CE2-CB 4.3Å; Y747-E762 HydrophobicContact CE2-CG 3.93Å; Y747-Y767 WeakPolarHBondContact O-CB 3.41Å; Y747-K768 HydrophobicContact CD1-CB 4.15Å; Y747-K768 HydrophobicContact CD1-CG 4.29Å; Y747-K768 HydrophobicContact CD2-CB 4.07Å; Y747-K768 HydrophobicContact CD2-CD 4.35Å; Y747-K768 HydrophobicContact CD2-CG 4.27Å; Y747-K768 HydrophobicContact CE1-CG 4.16Å; Y747-K768 HydrophobicContact CE2-CB 4.46Å; Y747-K768 HydrophobicContact CE2-CD 4.06Å; Y747-K768 HydrophobicContact CE2-CG 4.15Å; Y747-K768 HydrophobicContact CG-CB 3.91Å; Y747-K768 HydrophobicContact CG-CG 4.35Å; Y747-T771 HydrophobicContact CD1-CG2 3.6Å; Y747-T771 HydrophobicContact CE1-CG2 3.99Å; Y747-T778 VanDerWaalsContact O-CG2 3.32Å; Y747-T778 WeakPolarHBondContact O-CG2 3.42Å
748C71Confident65.1Low25 Ų2565.1 Ų65.117%0.16935%0.345CS..THydrogen-bonded Turntrans-106.2-6.3-175.761.70000114.6C745 L750 H761 Y767C745-C748 VanDerWaalsContact CB-SG 3.53Å; C745-C748 PolarHBondContact SG-SG 3.44Å; C748-L750 HydrophobicContact CB-CD1 4.47Å; C748-L750 HydrophobicContact CB-CG 4.26Å; C748-L750 PolarHBondContact O-N 3.16Å; C748-L750 VanDerWaalsContact O-N 3.15Å; C748-L750 VanDerWaalsContact SG-CB 3.58Å; C748-L750 PolarHBondContact SG-N 3.49Å; C748-H761 PolarHBondContact SG-NE2 2.99Å; C748-Y767 HydrophobicContact CB-CD2 3.55Å; C748-Y767 HydrophobicContact CB-CE2 4.2Å; C748-Y767 HydrophobicContact CB-CG 4.02Å
749S64.6Low65.6Low83 Ų8365.6 Ų65.658%0.5834%0.344SS*.  trans60.111-172.1-58.70000116.5C745C745-S749 VanDerWaalsContact O-CA 3.27Å; C745-S749 WeakPolarHBondContact O-CA 3.38Å; C745-S749 PolarHBondContact O-N 2.92Å
750L69Low66.4Low94 Ų9470.2 Ų70.249%0.49237%0.366SS..  trans-65.2152.7170.4-65.9175.4000111.4V744 C745 C748 F752V744-L750 WeakPolarHBondContact CA-O 3.43Å; C745-L750 PolarHBondContact N-O 3.29Å; C748-L750 HydrophobicContact CB-CD1 4.47Å; C748-L750 HydrophobicContact CB-CG 4.26Å; C748-L750 PolarHBondContact O-N 3.16Å; C748-L750 VanDerWaalsContact O-N 3.15Å; C748-L750 VanDerWaalsContact SG-CB 3.58Å; C748-L750 PolarHBondContact SG-N 3.49Å; L750-F752 HydrophobicContact CB-CE2 3.55Å; L750-F752 HydrophobicContact CB-CZ 3.67Å; L750-F752 HydrophobicContact CD1-CZ 4.32Å; L750-F752 WeakPolarHBondContact O-CD2 3.24Å; L750-F752 WeakPolarHBondContact O-CE2 3.28Å
751R64.1Low67Low108 Ų10865.1 Ų65.141%0.40835%0.348SS..EExtended strand (participates in β ladder)trans-109125.5-173.5-68.4174.5176.1-82.5-9.4110.6A742 V744A742-R751 HydrophobicContact CB-CB 4.15Å; V744-R751 HydrophobicContact CG2-CG 4.34Å
752F73Confident68.3Low32 Ų3259.7 Ų59.714%0.1432%0.318CS..EExtended strand (participates in β ladder)trans-116.1123.4-175.8-62-86.5000110.6A742 T743 C745 L750 S754 L757 K758 H761A742-F752 WeakPolarHBondContact CA-O 3.43Å; A742-F752 WeakPolarHBondContact CB-O 3.31Å; T743-F752 PolarHBondContact N-O 3.28Å; T743-F752 PolarHBondContact O-N 2.79Å; C745-F752 HydrophobicContact CB-CD2 4.19Å; C745-F752 HydrophobicContact CB-CE2 3.62Å; L750-F752 HydrophobicContact CB-CE2 3.55Å; L750-F752 HydrophobicContact CB-CZ 3.67Å; L750-F752 HydrophobicContact CD1-CZ 4.32Å; L750-F752 WeakPolarHBondContact O-CD2 3.24Å; L750-F752 WeakPolarHBondContact O-CE2 3.28Å; F752-S754 WeakPolarHBondContact CB-O 3.37Å; F752-S754 PolarHBondContact O-N 3.09Å; F752-S754 VanDerWaalsContact O-N 3.14Å; F752-L757 HydrophobicContact CB-CB 4.44Å; F752-L757 HydrophobicContact CD1-CB 4.25Å; F752-K758 HydrophobicContact CB-CB 3.82Å; F752-K758 HydrophobicContact CB-CG 4.1Å; F752-K758 HydrophobicContact CD2-CB 4.17Å; F752-K758 HydrophobicContact CD2-CG 3.69Å; F752-K758 HydrophobicContact CG-CB 4.06Å; F752-K758 HydrophobicContact CG-CG 4.1Å; F752-H761 HydrophobicContact CD1-CB 4.26Å; F752-H761 HydrophobicContact CE1-CB 3.54Å; F752-H761 AromaticContact CE1-CG 3.67Å; F752-H761 HydrophobicContact CE2-CB 4.18Å; F752-H761 AromaticContact CE2-CD2 3.78Å; F752-H761 AromaticContact CE2-CG 3.98Å; F752-H761 HydrophobicContact CZ-CB 3.51Å; F752-H761 AromaticContact CZ-CD2 3.37Å; F752-H761 WeakPolarHBondContact CZ-CD2 3.37Å; F752-H761 AromaticContact CZ-CG 3.2Å; F752-H761 AromaticContact CZ-ND1 3.7Å; F752-H761 AromaticContact CZ-NE2 3.96Å
753S52.7Low68.7Low62 Ų6263 Ų6343%0.43434%0.341SS..SBendtrans-57.5-24.4-178.344.60000113.4
754S59.3Low69Low30 Ų3067.4 Ų67.421%0.2136%0.356CS..SBendtrans-133.6155.1172.3970000111.1F752 E756 L757 K758F752-S754 WeakPolarHBondContact CB-O 3.37Å; F752-S754 PolarHBondContact O-N 3.09Å; F752-S754 VanDerWaalsContact O-N 3.14Å; S754-E756 VanDerWaalsContact C-N 3.31Å; S754-E756 WeakPolarHBondContact CB-OE2 3.43Å; S754-E756 PolarHBondContact OG-N 3.1Å; S754-E756 PolarHBondContact OG-OE2 2.96Å; S754-L757 PolarHBondContact OG-N 3.12Å; S754-K758 PolarHBondContact O-N 3.14Å
755P67.4Low69.1Low58 Ų5864.8 Ų64.838%0.37734%0.34SS..Hα-helixtrans-70.8-23.6176.728.4-33.2000113.4T743 K758 H759T743-P755 HydrophobicContact CG2-CB 4.18Å; P755-K758 VanDerWaalsContact O-CB 3.26Å; P755-K758 WeakPolarHBondContact O-CB 3.13Å; P755-K758 PolarHBondContact O-N 2.92Å; P755-H759 PolarHBondContact O-CD2 3.18Å; P755-H759 VanDerWaalsContact O-CD2 3.31Å; P755-H759 PolarHBondContact O-N 3.31Å
756E71Confident68.7Low125 Ų12571.8 Ų71.858%0.58437%0.373SS*.Hα-helixtrans-66.7-50.3176.8-54.772.3-15500110.1S754 K758 H759 E760S754-E756 VanDerWaalsContact C-N 3.31Å; S754-E756 WeakPolarHBondContact CB-OE2 3.43Å; S754-E756 PolarHBondContact OG-N 3.1Å; S754-E756 PolarHBondContact OG-OE2 2.96Å; E756-K758 PolarHBondContact O-N 3.47Å; E756-H759 PolarHBondContact O-N 3.42Å; E756-H759 VanDerWaalsContact O-N 3.07Å; E756-E760 PolarHBondContact O-N 3.26Å
757L71.4Confident68.8Low78 Ų7873.1 Ų73.141%0.40837%0.369SS..Hα-helixtrans-60.2-30.9173-66.5173.3000112F752 S754 H761F752-L757 HydrophobicContact CB-CB 4.44Å; F752-L757 HydrophobicContact CD1-CB 4.25Å; S754-L757 PolarHBondContact OG-N 3.12Å; L757-H761 WeakPolarHBondContact O-CB 3.22Å; L757-H761 PolarHBondContact O-N 3.28Å
758K78.4Confident68.9Low33 Ų3375 Ų7514%0.14338%0.379CS..Hα-helixtrans-66.1-44.7173.6-153.6-145.590.3163.70111.7T743 F752 S754 P755 E756 H761 E762T743-K758 VanDerWaalsContact OG1-CB 3.27Å; T743-K758 WeakPolarHBondContact OG1-CB 3.39Å; T743-K758 VanDerWaalsContact OG1-CD 3.22Å; T743-K758 WeakPolarHBondContact OG1-CD 3.26Å; T743-K758 VanDerWaalsContact OG1-CG 3.28Å; T743-K758 WeakPolarHBondContact OG1-CG 3.38Å; F752-K758 HydrophobicContact CB-CB 3.82Å; F752-K758 HydrophobicContact CB-CG 4.1Å; F752-K758 HydrophobicContact CD2-CB 4.17Å; F752-K758 HydrophobicContact CD2-CG 3.69Å; F752-K758 HydrophobicContact CG-CB 4.06Å; F752-K758 HydrophobicContact CG-CG 4.1Å; S754-K758 PolarHBondContact O-N 3.14Å; P755-K758 VanDerWaalsContact O-CB 3.26Å; P755-K758 WeakPolarHBondContact O-CB 3.13Å; P755-K758 PolarHBondContact O-N 2.92Å; E756-K758 PolarHBondContact O-N 3.47Å; K758-H761 PolarHBondContact O-N 3.19Å; K758-E762 WeakPolarHBondContact CE-OE1 3.47Å; K758-E762 WeakPolarHBondContact CE-OE2 3.45Å; K758-E762 IonicContact NZ-OE1 2.73Å; K758-E762 PolarHBondContact NZ-OE1 3.36Å; K758-E762 IonicContact NZ-OE2 3.94Å; K758-E762 WeakPolarHBondContact O-CG 3.4Å; K758-E762 PolarHBondContact O-N 3.08Å
759H69.6Low68.4Low116 Ų11682.6 Ų82.654%0.53741%0.409SS..Hα-helixtrans-71.9-36.8179.3-76.6-50.3000112.4P755 E756 H761 E762 S763P755-H759 PolarHBondContact O-CD2 3.18Å; P755-H759 VanDerWaalsContact O-CD2 3.31Å; P755-H759 PolarHBondContact O-N 3.31Å; E756-H759 PolarHBondContact O-N 3.42Å; E756-H759 VanDerWaalsContact O-N 3.07Å; H759-H761 VanDerWaalsContact C-N 3.29Å; H759-H761 PolarHBondContact O-N 2.82Å; H759-E762 IonicContact CE1-OE2 3.71Å; H759-E762 PolarHBondContact CE1-OE2 3.15Å; H759-E762 IonicContact CG-OE2 3.98Å; H759-E762 IonicContact ND1-OE2 3.66Å; H759-E762 PolarHBondContact ND1-OE2 2.91Å; H759-E762 PolarHBondContact O-N 3.48Å; H759-S763 PolarHBondContact O-N 3.27Å; H759-S763 VanDerWaalsContact O-N 3.14Å
760E76.6Confident68.8Low98 Ų9880.2 Ų80.246%0.45839%0.389SS..Hα-helixtrans-63.8-36.5171.1-158.5-157147.200111.6E756 S763 K764E756-E760 PolarHBondContact O-N 3.26Å; E760-S763 PolarHBondContact O-OG 3.14Å; E760-K764 WeakPolarHBondContact O-CG 3.47Å; E760-K764 PolarHBondContact O-N 2.59Å; E760-K764 IonicContact OE1-NZ 3.12Å; E760-K764 PolarHBondContact OE1-NZ 3Å
761H78.3Confident68.8Low46 Ų4676.2 Ų76.221%0.21337%0.369CS..Hα-helixtrans-70.6-38.4170.3-174.479.9000112.3C748 F752 L757 K758 H759 S763 K764 C765C748-H761 PolarHBondContact SG-NE2 2.99Å; F752-H761 HydrophobicContact CD1-CB 4.26Å; F752-H761 HydrophobicContact CE1-CB 3.54Å; F752-H761 AromaticContact CE1-CG 3.67Å; F752-H761 HydrophobicContact CE2-CB 4.18Å; F752-H761 AromaticContact CE2-CD2 3.78Å; F752-H761 AromaticContact CE2-CG 3.98Å; F752-H761 HydrophobicContact CZ-CB 3.51Å; F752-H761 AromaticContact CZ-CD2 3.37Å; F752-H761 WeakPolarHBondContact CZ-CD2 3.37Å; F752-H761 AromaticContact CZ-CG 3.2Å; F752-H761 AromaticContact CZ-ND1 3.7Å; F752-H761 AromaticContact CZ-NE2 3.96Å; L757-H761 WeakPolarHBondContact O-CB 3.22Å; L757-H761 PolarHBondContact O-N 3.28Å; K758-H761 PolarHBondContact O-N 3.19Å; H759-H761 VanDerWaalsContact C-N 3.29Å; H759-H761 PolarHBondContact O-N 2.82Å; H761-S763 PolarHBondContact O-N 3.48Å; H761-K764 CarbonylContact O-C 3.53Å; H761-K764 PolarHBondContact O-N 3.45Å; H761-C765 PolarHBondContact NE2-SG 3.24Å; H761-C765 VanDerWaalsContact NE2-SG 3.43Å; H761-C765 WeakPolarHBondContact O-CA 3.1Å; H761-C765 WeakPolarHBondContact O-CB 3.49Å; H761-C765 PolarHBondContact O-N 3.18Å
762E76.9Confident69.4Low26 Ų2671.1 Ų71.112%0.12135%0.35CS..Hα-helixtrans-64.6-19.6177.3-79.9179.2155.300114.2P746 Y747 K758 H759 K768P746-E762 WeakPolarHBondContact CD-OE1 3.37Å; P746-E762 WeakPolarHBondContact CG-OE1 3.44Å; Y747-E762 HydrophobicContact CD2-CG 4.05Å; Y747-E762 HydrophobicContact CE2-CB 4.3Å; Y747-E762 HydrophobicContact CE2-CG 3.93Å; K758-E762 WeakPolarHBondContact CE-OE1 3.47Å; K758-E762 WeakPolarHBondContact CE-OE2 3.45Å; K758-E762 IonicContact NZ-OE1 2.73Å; K758-E762 PolarHBondContact NZ-OE1 3.36Å; K758-E762 IonicContact NZ-OE2 3.94Å; K758-E762 WeakPolarHBondContact O-CG 3.4Å; K758-E762 PolarHBondContact O-N 3.08Å; H759-E762 IonicContact CE1-OE2 3.71Å; H759-E762 PolarHBondContact CE1-OE2 3.15Å; H759-E762 IonicContact CG-OE2 3.98Å; H759-E762 IonicContact ND1-OE2 3.66Å; H759-E762 PolarHBondContact ND1-OE2 2.91Å; H759-E762 PolarHBondContact O-N 3.48Å; E762-K768 WeakPolarHBondContact O-CD 3.44Å; E762-K768 PolarHBondContact O-NZ 3.5Å
763S67.6Low69.3Low81 Ų8176.9 Ų76.957%0.56638%0.381SS*.Hα-helixtrans-80.9-34.9168.465.20000112H759 E760 H761H759-S763 PolarHBondContact O-N 3.27Å; H759-S763 VanDerWaalsContact O-N 3.14Å; E760-S763 PolarHBondContact O-OG 3.14Å; H761-S763 PolarHBondContact O-N 3.48Å
764K68.3Low70.1Confident141 Ų14180.7 Ų80.761%0.61339%0.392SS*.Hα-helixtrans-93.3-5.5-176.7-62.3173.1-177.8-179.80115E760 H761 E766E760-K764 WeakPolarHBondContact O-CG 3.47Å; E760-K764 PolarHBondContact O-N 2.59Å; E760-K764 IonicContact OE1-NZ 3.12Å; E760-K764 PolarHBondContact OE1-NZ 3Å; H761-K764 CarbonylContact O-C 3.53Å; H761-K764 PolarHBondContact O-N 3.45Å; K764-E766 PolarHBondContact O-N 3.14Å
765C73.8Confident70.8Confident7 Ų781.2 Ų81.25%0.04740%0.396CS..  trans-74.1116.1-169.9-171.80000113.4H761 Y767 K768H761-C765 PolarHBondContact NE2-SG 3.24Å; H761-C765 VanDerWaalsContact NE2-SG 3.43Å; H761-C765 WeakPolarHBondContact O-CA 3.1Å; H761-C765 WeakPolarHBondContact O-CB 3.49Å; H761-C765 PolarHBondContact O-N 3.18Å; C765-Y767 VanDerWaalsContact C-N 3.3Å; C765-Y767 PolarHBondContact O-N 2.92Å; C765-K768 HydrophobicContact CB-CB 4.45Å; C765-K768 WeakPolarHBondContact O-CB 3.41Å; C765-K768 PolarHBondContact O-N 2.9Å; C765-K768 VanDerWaalsContact O-N 3.08Å
766E64.3Low70.9Confident147 Ų14785 Ų8569%0.68741%0.41SS*.G310 helixtrans-56-41.3177.9-61.6172.7157.500113K764 K768 K769K764-E766 PolarHBondContact O-N 3.14Å; E766-K768 PolarHBondContact O-N 3.05Å; E766-K768 VanDerWaalsContact O-N 3.08Å; E766-K769 WeakPolarHBondContact O-CB 3.31Å; E766-K769 PolarHBondContact O-N 2.64Å
767Y61.5Low70.8Confident97 Ų9785.2 Ų85.238%0.3841%0.405SS..G310 helixtrans-63.8-14.7180-65.1-90.9000114Y747 C748 C765 K769 L770 T771Y747-Y767 WeakPolarHBondContact O-CB 3.41Å; C748-Y767 HydrophobicContact CB-CD2 3.55Å; C748-Y767 HydrophobicContact CB-CE2 4.2Å; C748-Y767 HydrophobicContact CB-CG 4.02Å; C765-Y767 VanDerWaalsContact C-N 3.3Å; C765-Y767 PolarHBondContact O-N 2.92Å; Y767-K769 VanDerWaalsContact C-N 3.32Å; Y767-L770 CarbonylContact O-C 3.55Å; Y767-L770 WeakPolarHBondContact O-CA 3.44Å; Y767-L770 PolarHBondContact O-N 3.24Å; Y767-L770 VanDerWaalsContact O-N 3.11Å; Y767-T771 PolarHBondContact O-N 2.91Å
768K67.2Low70.7Confident89 Ų8984.6 Ų84.639%0.38740%0.404SS..G310 helixtrans-70.6-27.4170.4-175.2178.3174.8-173.40112.4Y747 E762 C765 E766 L770 T771Y747-K768 HydrophobicContact CD1-CB 4.15Å; Y747-K768 HydrophobicContact CD1-CG 4.29Å; Y747-K768 HydrophobicContact CD2-CB 4.07Å; Y747-K768 HydrophobicContact CD2-CD 4.35Å; Y747-K768 HydrophobicContact CD2-CG 4.27Å; Y747-K768 HydrophobicContact CE1-CG 4.16Å; Y747-K768 HydrophobicContact CE2-CB 4.46Å; Y747-K768 HydrophobicContact CE2-CD 4.06Å; Y747-K768 HydrophobicContact CE2-CG 4.15Å; Y747-K768 HydrophobicContact CG-CB 3.91Å; Y747-K768 HydrophobicContact CG-CG 4.35Å; E762-K768 WeakPolarHBondContact O-CD 3.44Å; E762-K768 PolarHBondContact O-NZ 3.5Å; C765-K768 HydrophobicContact CB-CB 4.45Å; C765-K768 WeakPolarHBondContact O-CB 3.41Å; C765-K768 PolarHBondContact O-N 2.9Å; C765-K768 VanDerWaalsContact O-N 3.08Å; E766-K768 PolarHBondContact O-N 3.05Å; E766-K768 VanDerWaalsContact O-N 3.08Å; K768-L770 PolarHBondContact O-N 3.47Å; K768-T771 PolarHBondContact O-OG1 3.1Å
769K60.9Low70.4Confident184 Ų18484.7 Ų84.780%0.841%0.405SS*.G310 helixtrans-76.4-10.9169.5-58.2-178.6-179.7178.40112.1E766 Y767E766-K769 WeakPolarHBondContact O-CB 3.31Å; E766-K769 PolarHBondContact O-N 2.64Å; Y767-K769 VanDerWaalsContact C-N 3.32Å
770L72.8Confident70Confident32 Ų3288.1 Ų88.117%0.16842%0.419CS..G310 helixtrans-111.420.1178.5-57179.7000112.5Y767 K768 F779 I785Y767-L770 CarbonylContact O-C 3.55Å; Y767-L770 WeakPolarHBondContact O-CA 3.44Å; Y767-L770 PolarHBondContact O-N 3.24Å; Y767-L770 VanDerWaalsContact O-N 3.11Å; K768-L770 PolarHBondContact O-N 3.47Å; L770-F779 HydrophobicContact CB-CB 4.5Å; L770-F779 VanDerWaalsContact CB-O 3.29Å; L770-F779 WeakPolarHBondContact CB-O 3.34Å; L770-F779 WeakPolarHBondContact O-CB 3.4Å; L770-F779 PolarHBondContact O-N 3.09Å; L770-I785 HydrophobicContact CD2-CG2 4.01Å
771T70.1Confident69.6Low11 Ų1186 Ų867%0.06741%0.414CS..BIsolated β-bridgetrans-91.2129.2163.943.60000111.7Y747 Y767 K768 L773 R777 T778 I785Y747-T771 HydrophobicContact CD1-CG2 3.6Å; Y747-T771 HydrophobicContact CE1-CG2 3.99Å; Y767-T771 PolarHBondContact O-N 2.91Å; K768-T771 PolarHBondContact O-OG1 3.1Å; T771-L773 PolarHBondContact O-N 2.87Å; T771-L773 VanDerWaalsContact O-N 3.15Å; T771-R777 VanDerWaalsContact CA-O 3.28Å; T771-R777 WeakPolarHBondContact CA-O 3.37Å; T771-T778 HydrophobicContact CG2-CG2 3.43Å; T771-T778 VanDerWaalsContact CG2-CG2 3.43Å; T771-I785 VanDerWaalsContact O-CD1 3.31Å; T771-I785 WeakPolarHBondContact O-CD1 3.38Å
772C75.6Confident68.9Low0 Ų087.7 Ų87.70%043%0.432CS..  trans-64115.3163.6178.60000108.2E774 M776 R777 F779 I785C772-E774 PolarHBondContact O-N 2.89Å; C772-M776 WeakPolarHBondContact O-CA 3.26Å; C772-M776 PolarHBondContact O-N 2.83Å; C772-R777 PolarHBondContact N-O 3.43Å; C772-F779 HydrophobicContact CB-CE2 4.08Å; C772-I785 HydrophobicContact CB-CD1 4.46Å; C772-I785 HydrophobicContact CB-CG1 4.28Å
773L71.2Confident68.4Low153 Ų15392 Ų9280%0.80145%0.45SS*.THydrogen-bonded Turntrans-64.3-22.8-176.4-61.9177.6000112.7T771T771-L773 PolarHBondContact O-N 2.87Å; T771-L773 VanDerWaalsContact O-N 3.15Å
774E69.7Low68.1Low142 Ų14289.5 Ų89.566%0.66443%0.433SS*.THydrogen-bonded Turntrans-84.7-31.7-174.3-153.1-176.5133.600113.6C772 H793C772-E774 PolarHBondContact O-N 2.89Å; E774-H793 IonicContact OE1-CE1 3.21Å; E774-H793 IonicContact OE1-CG 2.87Å; E774-H793 IonicContact OE1-ND1 2.73Å; E774-H793 PolarHBondContact OE1-ND1 3.25Å; E774-H793 IonicContact OE2-CG 3.71Å; E774-H793 IonicContact OE2-ND1 2.82Å; E774-H793 PolarHBondContact OE2-ND1 3.41Å
775C74.2Confident68.5Low42 Ų4283.7 Ų83.728%0.28441%0.408SS..THydrogen-bonded Turntrans-123.11.7178.373.20000114.9R777 H788C775-R777 PolarHBondContact O-N 2.74Å; C775-H788 PolarHBondContact SG-NE2 2.87Å
776M69.4Low68.3Low136 Ų13689.6 Ų89.667%0.6743%0.429SS*.  trans55.214.7-177.6-55.5-156.879.500116.6C772C772-M776 WeakPolarHBondContact O-CA 3.26Å; C772-M776 PolarHBondContact O-N 2.83Å
777R69.5Low68.2Low131 Ų13187.3 Ų87.349%0.49441%0.414SS..  trans-68.3135.2172.1-72-176.8178.6105.8-7.7110.9T771 C772 C775 F779 H788T771-R777 VanDerWaalsContact CA-O 3.28Å; T771-R777 WeakPolarHBondContact CA-O 3.37Å; C772-R777 PolarHBondContact N-O 3.43Å; C775-R777 PolarHBondContact O-N 2.74Å; R777-F779 HydrophobicContact CB-CD2 4.47Å; R777-F779 HydrophobicContact CB-CE2 3.49Å; R777-F779 VanDerWaalsContact CB-CE2 3.49Å; R777-F779 HydrophobicContact CB-CZ 3.65Å; R777-F779 WeakPolarHBondContact O-CD2 3.33Å; R777-F779 VanDerWaalsContact O-CE2 3.26Å; R777-F779 WeakPolarHBondContact O-CE2 3.39Å; R777-H788 PolarHBondContact NH1-CE1 3.03Å; R777-H788 VanDerWaalsContact NH1-CE1 3.32Å
778T68.4Low68.8Low64 Ų6483.4 Ų83.439%0.39340%0.4SS..BIsolated β-bridgetrans-89.7137.7174.548.50000111.3Y747 T771Y747-T778 VanDerWaalsContact O-CG2 3.32Å; Y747-T778 WeakPolarHBondContact O-CG2 3.42Å; T771-T778 HydrophobicContact CG2-CG2 3.43Å; T771-T778 VanDerWaalsContact CG2-CG2 3.43Å
779F73.1Confident68.9Low36 Ų3682.8 Ų82.816%0.15840%0.398CS..  trans-122.7157.5-179.1-66.7-82.4000111.7L770 C772 R777 S784 I785 H788L770-F779 HydrophobicContact CB-CB 4.5Å; L770-F779 VanDerWaalsContact CB-O 3.29Å; L770-F779 WeakPolarHBondContact CB-O 3.34Å; L770-F779 WeakPolarHBondContact O-CB 3.4Å; L770-F779 PolarHBondContact O-N 3.09Å; C772-F779 HydrophobicContact CB-CE2 4.08Å; R777-F779 HydrophobicContact CB-CD2 4.47Å; R777-F779 HydrophobicContact CB-CE2 3.49Å; R777-F779 VanDerWaalsContact CB-CE2 3.49Å; R777-F779 HydrophobicContact CB-CZ 3.65Å; R777-F779 WeakPolarHBondContact O-CD2 3.33Å; R777-F779 VanDerWaalsContact O-CE2 3.26Å; R777-F779 WeakPolarHBondContact O-CE2 3.39Å; F779-S784 WeakPolarHBondContact CD1-O 3.28Å; F779-I785 HydrophobicContact CB-CB 3.9Å; F779-I785 HydrophobicContact CD2-CB 3.68Å; F779-I785 HydrophobicContact CD2-CG1 4.05Å; F779-I785 HydrophobicContact CG-CB 3.88Å; F779-H788 HydrophobicContact CE1-CB 3.72Å; F779-H788 AromaticContact CE1-CG 3.88Å; F779-H788 HydrophobicContact CE2-CB 4.1Å; F779-H788 AromaticContact CE2-CD2 3.4Å; F779-H788 WeakPolarHBondContact CE2-CD2 3.45Å; F779-H788 AromaticContact CE2-CG 3.88Å; F779-H788 HydrophobicContact CZ-CB 3.51Å; F779-H788 AromaticContact CZ-CD2 3.15Å; F779-H788 WeakPolarHBondContact CZ-CD2 3.47Å; F779-H788 AromaticContact CZ-CG 3.23Å; F779-H788 AromaticContact CZ-ND1 3.97Å; F779-H788 AromaticContact CZ-NE2 3.83Å
780K61.4Low69.2Low188 Ų18876.7 Ų76.782%0.81738%0.376SS*.SBendtrans-94.1-8.1-176.7-66.1-172.7177.6-175.10114.1
781S68.4Low69Low52 Ų5281.2 Ų81.236%0.36440%0.396SS..SBendtrans-153.3147.5-178.9168.80000109.8F783 S784 I785S781-F783 PolarHBondContact O-N 3.29Å; S781-F783 PolarHBondContact OG-N 3.26Å; S781-S784 PolarHBondContact N-OG 3.17Å; S781-S784 VanDerWaalsContact N-OG 3.12Å; S781-S784 PolarHBondContact O-N 2.8Å; S781-S784 PolarHBondContact O-OG 3.38Å; S781-I785 PolarHBondContact O-N 2.99Å; S781-I785 VanDerWaalsContact O-N 3.16Å
782S63.4Low68.8Low83 Ų8384.3 Ų84.358%0.5842%0.415SS*.Hα-helixtrans-52.4-39.4171.248.50000112.1S784 I785 W786S782-S784 VanDerWaalsContact C-N 3.32Å; S782-S784 PolarHBondContact O-N 2.84Å; S782-I785 WeakPolarHBondContact O-CG2 3.39Å; S782-I785 PolarHBondContact O-N 3.37Å; S782-W786 VanDerWaalsContact O-CB 3.29Å; S782-W786 WeakPolarHBondContact O-CB 3.46Å; S782-W786 PolarHBondContact O-N 3.22Å
783F64.8Low68.1Low117 Ų11786.5 Ų86.551%0.51343%0.425SS..Hα-helixtrans-64.4-35.2175.6-179.1-120000112.4S781 W786 R787S781-F783 PolarHBondContact O-N 3.29Å; S781-F783 PolarHBondContact OG-N 3.26Å; F783-W786 AromaticContact CD2-CE3 3.94Å; F783-W786 HydrophobicContact CD2-CE3 3.94Å; F783-W786 HydrophobicContact CD2-CZ3 4.33Å; F783-W786 AromaticContact CE2-CE3 3.92Å; F783-W786 HydrophobicContact CE2-CE3 3.92Å; F783-W786 AromaticContact CE2-CZ3 3.85Å; F783-W786 HydrophobicContact CE2-CZ3 3.85Å; F783-R787 WeakPolarHBondContact O-CB 3.46Å; F783-R787 PolarHBondContact O-N 2.8Å
784S62.9Low68Low28 Ų2883.5 Ų83.520%0.19641%0.41CS..Hα-helixtrans-77.5-30.7-18055.40000114.2F779 S781 S782 H788F779-S784 WeakPolarHBondContact CD1-O 3.28Å; S781-S784 PolarHBondContact N-OG 3.17Å; S781-S784 VanDerWaalsContact N-OG 3.12Å; S781-S784 PolarHBondContact O-N 2.8Å; S781-S784 PolarHBondContact O-OG 3.38Å; S782-S784 VanDerWaalsContact C-N 3.32Å; S782-S784 PolarHBondContact O-N 2.84Å; S784-H788 VanDerWaalsContact O-CB 3.24Å; S784-H788 WeakPolarHBondContact O-CB 3.42Å; S784-H788 PolarHBondContact O-N 2.84Å; S784-H788 VanDerWaalsContact O-N 3.12Å
785I75.1Confident67.1Low18 Ų1883.6 Ų83.69%0.09241%0.411CS..Hα-helixtrans-72.4-44.7168.4176.3-179.6000110.8L770 T771 C772 F779 S781 S782 R787 H788 Q789L770-I785 HydrophobicContact CD2-CG2 4.01Å; T771-I785 VanDerWaalsContact O-CD1 3.31Å; T771-I785 WeakPolarHBondContact O-CD1 3.38Å; C772-I785 HydrophobicContact CB-CD1 4.46Å; C772-I785 HydrophobicContact CB-CG1 4.28Å; F779-I785 HydrophobicContact CB-CB 3.9Å; F779-I785 HydrophobicContact CD2-CB 3.68Å; F779-I785 HydrophobicContact CD2-CG1 4.05Å; F779-I785 HydrophobicContact CG-CB 3.88Å; S781-I785 PolarHBondContact O-N 2.99Å; S781-I785 VanDerWaalsContact O-N 3.16Å; S782-I785 WeakPolarHBondContact O-CG2 3.39Å; S782-I785 PolarHBondContact O-N 3.37Å; I785-R787 PolarHBondContact O-N 3.29Å; I785-H788 WeakPolarHBondContact O-CB 3.41Å; I785-H788 PolarHBondContact O-N 3.1Å; I785-Q789 HydrophobicContact CG1-CG 4.41Å; I785-Q789 WeakPolarHBondContact O-CG 3.37Å; I785-Q789 PolarHBondContact O-N 3.21Å; I785-Q789 PolarHBondContact O-OE1 2.65Å
786W70.4Confident65.5Low131 Ų13188.3 Ų88.350%0.49643%0.433SS..Hα-helixtrans-58.9-49.8177.8174.580.4000111.2S782 F783 H788 Q789 V790S782-W786 VanDerWaalsContact O-CB 3.29Å; S782-W786 WeakPolarHBondContact O-CB 3.46Å; S782-W786 PolarHBondContact O-N 3.22Å; F783-W786 AromaticContact CD2-CE3 3.94Å; F783-W786 HydrophobicContact CD2-CE3 3.94Å; F783-W786 HydrophobicContact CD2-CZ3 4.33Å; F783-W786 AromaticContact CE2-CE3 3.92Å; F783-W786 HydrophobicContact CE2-CE3 3.92Å; F783-W786 AromaticContact CE2-CZ3 3.85Å; F783-W786 HydrophobicContact CE2-CZ3 3.85Å; W786-H788 VanDerWaalsContact C-N 3.31Å; W786-H788 PolarHBondContact O-N 3.02Å; W786-Q789 WeakPolarHBondContact O-CB 3.4Å; W786-Q789 PolarHBondContact O-N 2.97Å; W786-Q789 VanDerWaalsContact O-N 3.1Å; W786-V790 HydrophobicContact CD2-CG2 4.12Å; W786-V790 HydrophobicContact CH2-CG2 4.42Å; W786-V790 HydrophobicContact CZ2-CG2 3.85Å; W786-V790 WeakPolarHBondContact O-CG2 3.48Å; W786-V790 PolarHBondContact O-N 2.87Å
787R61.3Low63.8Low99 Ų9988 Ų8837%0.37444%0.439SS..Hα-helixtrans-61.6-40.1176.9-158-151-47.2154.31.9111.5F783 I785 Q789 V790 E791F783-R787 WeakPolarHBondContact O-CB 3.46Å; F783-R787 PolarHBondContact O-N 2.8Å; I785-R787 PolarHBondContact O-N 3.29Å; R787-Q789 VanDerWaalsContact C-N 3.33Å; R787-Q789 PolarHBondContact O-N 3.1Å; R787-V790 CarbonylContact O-C 3.54Å; R787-V790 PolarHBondContact O-N 3.45Å; R787-V790 VanDerWaalsContact O-N 3.14Å; R787-E791 WeakPolarHBondContact CD-OE1 3.48Å; R787-E791 WeakPolarHBondContact CD-OE2 3.49Å; R787-E791 VanDerWaalsContact CG-CD 3.48Å; R787-E791 HydrophobicContact CG-CG 4.06Å; R787-E791 WeakPolarHBondContact CG-OE1 3.35Å; R787-E791 VanDerWaalsContact O-CB 3.27Å; R787-E791 WeakPolarHBondContact O-CB 3.3Å; R787-E791 VanDerWaalsContact O-CG 3.28Å; R787-E791 WeakPolarHBondContact O-CG 3.39Å; R787-E791 PolarHBondContact O-N 3.04Å
788H74.7Confident61.9Low16 Ų1690.9 Ų90.97%0.07446%0.46CS..Hα-helixtrans-61.5-39.2173.9176.155.8000113.2C775 R777 F779 S784 I785 W786 V792 H793C775-H788 PolarHBondContact SG-NE2 2.87Å; R777-H788 PolarHBondContact NH1-CE1 3.03Å; R777-H788 VanDerWaalsContact NH1-CE1 3.32Å; F779-H788 HydrophobicContact CE1-CB 3.72Å; F779-H788 AromaticContact CE1-CG 3.88Å; F779-H788 HydrophobicContact CE2-CB 4.1Å; F779-H788 AromaticContact CE2-CD2 3.4Å; F779-H788 WeakPolarHBondContact CE2-CD2 3.45Å; F779-H788 AromaticContact CE2-CG 3.88Å; F779-H788 HydrophobicContact CZ-CB 3.51Å; F779-H788 AromaticContact CZ-CD2 3.15Å; F779-H788 WeakPolarHBondContact CZ-CD2 3.47Å; F779-H788 AromaticContact CZ-CG 3.23Å; F779-H788 AromaticContact CZ-ND1 3.97Å; F779-H788 AromaticContact CZ-NE2 3.83Å; S784-H788 VanDerWaalsContact O-CB 3.24Å; S784-H788 WeakPolarHBondContact O-CB 3.42Å; S784-H788 PolarHBondContact O-N 2.84Å; S784-H788 VanDerWaalsContact O-N 3.12Å; I785-H788 WeakPolarHBondContact O-CB 3.41Å; I785-H788 PolarHBondContact O-N 3.1Å; W786-H788 VanDerWaalsContact C-N 3.31Å; W786-H788 PolarHBondContact O-N 3.02Å; H788-V792 VanDerWaalsContact ND1-CG2 3.34Å; H788-V792 WeakPolarHBondContact ND1-CG2 3.48Å; H788-V792 VanDerWaalsContact O-CB 3.27Å; H788-V792 WeakPolarHBondContact O-CB 3.08Å; H788-V792 PolarHBondContact O-N 3.36Å; H788-H793 AromaticContact NE2-CD2 3.95Å; H788-H793 AromaticContact NE2-NE2 3.66Å
789Q69.3Low60.1Low75 Ų7591.7 Ų91.735%0.3547%0.473SS..Hα-helixtrans-65.1-42173-70.2169.1-54.900110.6I785 W786 R787 H793 N794I785-Q789 HydrophobicContact CG1-CG 4.41Å; I785-Q789 WeakPolarHBondContact O-CG 3.37Å; I785-Q789 PolarHBondContact O-N 3.21Å; I785-Q789 PolarHBondContact O-OE1 2.65Å; W786-Q789 WeakPolarHBondContact O-CB 3.4Å; W786-Q789 PolarHBondContact O-N 2.97Å; W786-Q789 VanDerWaalsContact O-N 3.1Å; R787-Q789 VanDerWaalsContact C-N 3.33Å; R787-Q789 PolarHBondContact O-N 3.1Å; Q789-H793 CarbonylContact O-C 3.5Å; Q789-H793 WeakPolarHBondContact O-CA 3.22Å; Q789-H793 WeakPolarHBondContact O-CB 3.49Å; Q789-H793 PolarHBondContact O-N 2.74Å; Q789-N794 PolarHBondContact O-N 2.97Å
790V68.2Low58.2Low57 Ų5796 Ų9635%0.34551%0.505SS..Hα-helixtrans-74.8-21.6-179.9174.40000114.3W786 R787 N794W786-V790 HydrophobicContact CD2-CG2 4.12Å; W786-V790 HydrophobicContact CH2-CG2 4.42Å; W786-V790 HydrophobicContact CZ2-CG2 3.85Å; W786-V790 WeakPolarHBondContact O-CG2 3.48Å; W786-V790 PolarHBondContact O-N 2.87Å; R787-V790 CarbonylContact O-C 3.54Å; R787-V790 PolarHBondContact O-N 3.45Å; R787-V790 VanDerWaalsContact O-N 3.14Å; V790-N794 WeakPolarHBondContact O-CB 3.25Å
791E68.8Low56.7Low126 Ų12692.6 Ų92.659%0.58950%0.5SS*.Hα-helixtrans-99-25.6178.3-71.5170.7158.900113.7R787R787-E791 WeakPolarHBondContact CD-OE1 3.48Å; R787-E791 WeakPolarHBondContact CD-OE2 3.49Å; R787-E791 VanDerWaalsContact CG-CD 3.48Å; R787-E791 HydrophobicContact CG-CG 4.06Å; R787-E791 WeakPolarHBondContact CG-OE1 3.35Å; R787-E791 VanDerWaalsContact O-CB 3.27Å; R787-E791 WeakPolarHBondContact O-CB 3.3Å; R787-E791 VanDerWaalsContact O-CG 3.28Å; R787-E791 WeakPolarHBondContact O-CG 3.39Å; R787-E791 PolarHBondContact O-N 3.04Å
792V64.4Low55Low76 Ų7699.3 Ų99.346%0.46153%0.526SS..Hα-helixtrans-122.9-21-170-172.90000113.9H788H788-V792 VanDerWaalsContact ND1-CG2 3.34Å; H788-V792 WeakPolarHBondContact ND1-CG2 3.48Å; H788-V792 VanDerWaalsContact O-CB 3.27Å; H788-V792 WeakPolarHBondContact O-CB 3.08Å; H788-V792 PolarHBondContact O-N 3.36Å
793H62.3Low53.5Low46 Ų46101.3 Ų101.321%0.21353%0.53CS..THydrogen-bonded Turntrans-119.1-24.9-177.5-66.7-83.7000113.3E774 H788 Q789 Q795E774-H793 IonicContact OE1-CE1 3.21Å; E774-H793 IonicContact OE1-CG 2.87Å; E774-H793 IonicContact OE1-ND1 2.73Å; E774-H793 PolarHBondContact OE1-ND1 3.25Å; E774-H793 IonicContact OE2-CG 3.71Å; E774-H793 IonicContact OE2-ND1 2.82Å; E774-H793 PolarHBondContact OE2-ND1 3.41Å; H788-H793 AromaticContact NE2-CD2 3.95Å; H788-H793 AromaticContact NE2-NE2 3.66Å; Q789-H793 CarbonylContact O-C 3.5Å; Q789-H793 WeakPolarHBondContact O-CA 3.22Å; Q789-H793 WeakPolarHBondContact O-CB 3.49Å; Q789-H793 PolarHBondContact O-N 2.74Å; H793-Q795 VanDerWaalsContact C-N 3.26Å; H793-Q795 PolarHBondContact O-N 3.2Å
794N67.8Low51.7Low90 Ų90104.9 Ų104.948%0.48155%0.545SS..  trans-75.172.1173.4177.253.4000111.7Q789 V790 N796Q789-N794 PolarHBondContact O-N 2.97Å; V790-N794 WeakPolarHBondContact O-CB 3.25Å; N794-N796 VanDerWaalsContact C-N 3.27Å; N794-N796 PolarHBondContact O-N 2.8Å; N794-N796 VanDerWaalsContact O-N 3.14Å
795Q50.6Low49.9Very low145 Ų145109.1 Ų109.168%0.67858%0.575SS**  trans-82.774.3167.3-68.5-172.6-42.600110.1H793H793-Q795 VanDerWaalsContact C-N 3.26Å; H793-Q795 PolarHBondContact O-N 3.2Å
796N41.8Very low47.6Very low140 Ų140116.1 Ų116.175%0.74961%0.612SS**  trans-139.2124.6160.2-100.2-21.3000109.1N794N794-N796 VanDerWaalsContact C-N 3.27Å; N794-N796 PolarHBondContact O-N 2.8Å; N794-N796 VanDerWaalsContact O-N 3.14Å
797T32.6Very low45.9Very low131 Ų131115 Ų11580%0.80462%0.622SS**  trans-75.7137.3-172.6400000112.8
798M30Very low44.1Very low191 Ų191117.5 Ų117.594%0.94164%0.641SS**  trans-12790.3155.8-77.3-68.6174.100107.9
799A31Very low41.8Very low80 Ų80122.9 Ų122.966%0.66167%0.674SS**  trans-89.7135.816200000107.7T801A799-T801 PolarHBondContact O-N 2.98Å
800P33.4Very low39.8Very low127 Ų127125.4 Ų125.483%0.82569%0.69SS**  trans-75.8113.7-179.529.7-32.7000110.6
801T28.5Very low38Very low117 Ų117130.2 Ų130.272%0.71871%0.709SS**  trans-94.999.3163.8510000109.4A799A799-T801 PolarHBondContact O-N 2.98Å
802E33.8Very low36.1Very low193 Ų193131 Ų13190%0.90272%0.717SS**  trans-78.6153.9153.5-66.8-169.8164.900109.1
803N32Very low34.5Very low124 Ų124131.3 Ų131.366%0.66374%0.736SS**  trans-121.7135.2-159-91.2-54.5000113.2
804F26.6Very low32.7Very low192 Ų192138.1 Ų138.184%0.84277%0.768SS**  trans45.5118.8154.5-72.6-88.3000120.7
805S25.1Very low30.8Very low117 Ų117140.4 Ų140.482%0.81878%0.778SS**  -170.7162108.329.80000113.1
806L26.4Very low29.5Very low166 Ų166139 Ų13987%0.86978%0.78SS**  trans-128.5172.2171.1-68.9173.9000106.8
807P35.5Very low28.7Very low108 Ų108137.2 Ų137.270%0.70178%0.778SS**  cis-139.8-158.410.529.8-2.9000114.5
808I24Very low28.2Very low151 Ų151135.8 Ų135.877%0.77477%0.774SS**  trans95.4112.3151.1-66.9168.4000120.6
809V25.9Very low27.9Very low128 Ų128131.8 Ų131.878%0.77676%0.764SS**  trans71.8149.2143.8171.70000122.1
810D27Very low27.5Very low129 Ų129138.1 Ų138.169%0.6977%0.771SS**  trans-78.1153.2-173.1-46.3-100.3000116.2
811H30.1Very low26.9Very low157 Ų157139.3 Ų139.373%0.72777%0.77SS**  175.1140.2103.9-96.2-63.9000116
812N30.3Very low27.1Very low143 Ų143139.4 Ų139.477%0.76577%0.772SS**  trans52112141.1-54.7-5.7000123.5
813G29.8Very low27.2Very low83 Ų83135.1 Ų135.186%0.85676%0.761SS**  trans74.3164.4134.900000119.6
814E25.5Very low26.8Very low189 Ų189137.1 Ų137.188%0.88377%0.767SS**  cis-163.8-171.7-20.6-170.2168.1-137.600107.9
815I27.5Very low26.6Very low138 Ų138132.5 Ų132.571%0.70876%0.758SS**  trans88.584.7157.5-54.9-179000118.7
816T23.7Very low26.6Very low114 Ų114134.7 Ų134.770%0.69976%0.756SS**  48.7114.7128.766.80000124.3
817S23.3Very low26.5Very low103 Ų103131.8 Ų131.872%0.7275%0.745SS**  89.3148.5113.2820000124.2
818S23.9Very low25.9Very low102 Ų102133 Ų13371%0.71375%0.745SS**  trans76.5116.8141-67.60000122.8
819S22.6Very low26.1Very low106 Ų106135.6 Ų135.674%0.74175%0.751SS**  54.9111.2128.3-590000120
820R22.1Very low26.1Very low214 Ų214136.3 Ų136.381%0.80875%0.749SS**  102.9104.158.7174.8-163.9-72.8-118.41.4111.9
821L21.9Very low26.1Very low151 Ų151136.3 Ų136.379%0.79175%0.749SS**  trans66.6168.1162-58171.4000115.3
822P31.4Very low25.8Very low119 Ų119134.7 Ų134.777%0.77375%0.746SS**  cis-120.9-173.9-0.642.5-27.8000114.2
823P36.5Very low25.6Very low103 Ų103136.5 Ų136.567%0.66975%0.747SS**  trans-108.1-164.5179.141.2-32.7000113.8
824Q24.2Very low25.4Very low166 Ų166138.3 Ų138.378%0.77674%0.741SS**  trans86.5120.9-178.1-50.3-62.3-4.300112.4
825S22.3Very low25.2Very low95 Ų95135.7 Ų135.766%0.66474%0.738SS**  104144.174.569.50000109.8
826E24.2Very low25.2Very low164 Ų164133.2 Ų133.277%0.76674%0.738SS**  cis-165.6153.3-1.4-126.9-180-177.200110.6
827T25.1Very low25.3Very low105 Ų105135.8 Ų135.864%0.64474%0.74SS**  trans64.7160.3154.866.80000121.8
828N23.9Very low25.4Very low133 Ų133137.3 Ų137.371%0.71174%0.736SS**  trans64.7119.6157.3-55.3-33.3000117.9
829K26.4Very low25.4Very low205 Ų205140.4 Ų140.489%0.89174%0.744SS**  -151.8143.262.3-88.4172.8178174.80115.8
830I26.5Very low25.6Very low144 Ų144138.4 Ų138.474%0.73874%0.74SS**  trans-60.6141.8155-63.5149.7000109.2
831N26.2Very low25.9Very low129 Ų129134.1 Ų134.169%0.6974%0.738SS**  174.6168.8101.7-139.2-7.9000116.1
832N25.1Very low26.1Very low122 Ų122136 Ų13665%0.65274%0.74SS**  trans72.3125.8159.4-61.9-16000117.8
833F24.8Very low26Very low182 Ų182134.1 Ų134.180%0.79873%0.73SS**  68.4116.161.4-83.3-106.3000112.2
834V26.1Very low25.2Very low120 Ų120135.3 Ų135.373%0.72773%0.731SS**  cis109.410634.8161.70000110.7
835T22.5Very low25.5Very low134 Ų134132.1 Ų132.182%0.82273%0.726SS**  trans-154.8126.6141.339.60000105.2
836A26.4Very low26Very low86 Ų86132.6 Ų132.671%0.71173%0.73SS**  cis87.7141.146.900000113.4
837K26.5Very low26.3Very low169 Ų169132.1 Ų132.174%0.73573%0.728SS**  trans80.699.6176.1-54.6-158.1137.2-73.70118.4
838E24.8Very low26.7Very low135 Ų135133.8 Ų133.863%0.63173%0.728SS**  9.4176.9123.968-125.7127.600123.2
839D24.6Very low26.7Very low166 Ų166132.9 Ų132.989%0.88872%0.722SS**  trans73.4143.9-172.7-54.3-35.6000116.2
840G25.4Very low26.5Very low64 Ų64129.6 Ų129.666%0.6671%0.714SS**  cis168.7123.3-11.800000115.9
841V28.2Very low26.6Very low125 Ų125130.9 Ų130.976%0.75872%0.715SS**  trans71.7152.5155.7-143.50000119.9
842F28.1Very low26.5Very low189 Ų189131.3 Ų131.383%0.82972%0.717SS**  trans74.1140.4163.9-67.8-64.4000119.3
843S27.5Very low26.8Very low81 Ų81129.7 Ų129.757%0.56672%0.715SS**  cis-153.6163.3-8.3-154.70000113.1
844D21.1Very low27.2Very low128 Ų128130.3 Ų130.368%0.68472%0.721SS**  trans68.7130.3157.1-68.4-58000120.8
845S29.9Very low27.1Very low98 Ų98131.8 Ų131.869%0.68572%0.724SS**  cis85.3144.545.3-58.70000112.1
846S32.5Very low27.2Very low106 Ų106130.4 Ų130.474%0.74172%0.721SS**  cis-175.5158.2-4.143.80000108.9
847E31.1Very low27Very low153 Ų153130.6 Ų130.672%0.71572%0.716SS**  cis-168.7159.4-21.7-124.4-140.9100.300112
848Q32.5Very low26.8Very low140 Ų140128.4 Ų128.465%0.65472%0.721SS**  trans68.5167.6138.5-134.8-178.977.600118.7
849I25.5Very low26.8Very low115 Ų115129.9 Ų129.959%0.5973%0.732SS**  cis-141.5148.82.7-17-180000106.4
850N21.9Very low27.3Very low135 Ų135127.1 Ų127.172%0.72272%0.724SS**  -159.1155.355.3-74.3-78.2000108.9
851F27.1Very low27.5Very low171 Ų171132.2 Ų132.275%0.7573%0.73SS**  58.713464.9-91-112.5000112.9
852D24.2Very low27.3Very low138 Ų138132.7 Ų132.774%0.73873%0.729SS**  cis-134.9-152.516.3-95.8-75.9000110.8
853S32.7Very low27.3Very low88 Ų88131.1 Ų131.162%0.61573%0.728SS**  -165-177.6-72-71.30000106.5
854E32Very low27.3Very low196 Ų196131.5 Ų131.592%0.91673%0.73SS**  cis-137.8-149.27.5-59173.980.700110.4
855D24.2Very low27.6Very low150 Ų150131.5 Ų131.580%0.80274%0.735SS**  trans-78.4154.5-178.9-96.1-49000115.1
856S25.3Very low27.3Very low106 Ų106131.6 Ų131.674%0.74174%0.735SS**  -169.7167.657.7-117.90000111.9
857S22.1Very low27.1Very low89 Ų89134.9 Ų134.962%0.62274%0.737SS**  cis-178.2-141.4-26.255.40000108.8
858C22.1Very low26.9Very low123 Ų123135.9 Ų135.983%0.83174%0.741SS**  trans60106.5177.6-710000120
859L24.7Very low26.6Very low166 Ų166138.3 Ų138.387%0.86975%0.75SS**  trans-69.5175.1144.9-66.7177.4000110.1
860P35.7Very low26.5Very low109 Ų109140.1 Ų140.171%0.70875%0.754SS**  cis-129.9-152.122.235.6-10000112.6
861E28.4Very low26.7Very low171 Ų171140.9 Ų140.980%0.79976%0.756SS**  cis-158.817313.9-155.2163.2-83.800113
862D25.1Very low26.6Very low135 Ų135139.4 Ų139.472%0.72275%0.752SS**  trans-65.9167.8168.6-86.8-69.3000113.1
863L28.7Very low26.7Very low155 Ų155140.8 Ų140.881%0.81276%0.757SS**  -167.715764.9-75.2162.9000109.7
864S26.7Very low26.4Very low89 Ų89144.5 Ų144.562%0.62276%0.762SS**  cis-164.7154-1248.50000112.2
865V26.6Very low26.2Very low128 Ų128142.8 Ų142.878%0.77675%0.754SS**  trans0.8129.9152.9-1470000116.3
866S25.1Very low26.4Very low100 Ų100143.7 Ų143.770%0.69975%0.754SS**  -176.9148.178.7-66.30000117.4
867K27.8Very low26.8Very low176 Ų176144 Ų14477%0.76575%0.753SS**  trans48.692.8141.2-67.4-178.6176.6177.50120.1
868Q26.5Very low27.4Very low174 Ų174143.2 Ų143.281%0.81375%0.752SS**  17.7116.4102.4-176.5-177.511.300117
869F26.5Very low27.6Very low190 Ų190144.3 Ų144.383%0.83375%0.749SS**  trans-133.3126.6144.1-102.2-81.9000109.5
870K22.6Very low27.8Very low154 Ų154143.7 Ų143.767%0.6775%0.747SS**  trans-119.2115.1174.4176.4-166.3173.8-163.30106.6
871I27.7Very low27.7Very low151 Ų151145.4 Ų145.477%0.77475%0.749SS**  trans-120.4138.4164.8-62.3-178.1000106.9
872Q23.9Very low27.9Very low140 Ų140145.3 Ų145.365%0.65475%0.748SS**  trans-137112.7-163.2171.2-178-21.400106.8
873I26.1Very low28.1Very low166 Ų166145.7 Ų145.785%0.85175%0.75SS**  trans-124.3129.1169.5-59.4-179.1000106.9
874K27.6Very low28.2Very low167 Ų167146 Ų14673%0.72675%0.747SS**  trans-140.5107.3176.3165.6-114.6170.6-160.80105.5
875E27.6Very low28.3Very low159 Ų159146.3 Ų146.374%0.74375%0.746SS**  trans-163.8140.7148.6-121.3140.4-135.300111.6
876E27Very low28.3Very low170 Ų170146.5 Ų146.579%0.79475%0.747SS**  trans-161130.4155.8-92.4-66.9122.300102.1
877P35.2Very low28.5Very low113 Ų113150.1 Ų150.173%0.73475%0.753SS**  -126.7150.6121.636.1-31000111.1
878A33.3Very low28.5Very low71 Ų71145.3 Ų145.359%0.58775%0.746SS**  trans-70.2163.1172.800000111.6
879D27.6Very low28.6Very low147 Ų147142 Ų14279%0.78674%0.742SS**  -167.7144.1105.1-82.9-25.3000111.5
880D29.1Very low28.9Very low152 Ų152144.3 Ų144.381%0.81375%0.745SS**  trans61.8165.5154.8-63.4-25.5000124.6
881I33.1Very low29.2Very low146 Ų146145.7 Ų145.775%0.74975%0.754SS**  trans86.788.9164.6-46.4-173.4000118.8
882E31.2Very low30Very low169 Ų169143.1 Ų143.179%0.7975%0.747SS**  55.6141.7121.5-60.8174.5161.800124
883D29.3Very low30.6Very low143 Ų143145 Ų14577%0.76575%0.753SS**  trans75.8115.7141-74.27.3000125.9
884E31.8Very low31Very low161 Ų161144.4 Ų144.475%0.75275%0.747SS**  88.1135.2124-85.9-102.89800124.4
885V29.2Very low31.2Very low96 Ų96142 Ų14258%0.58275%0.746SS**  trans33.5136.4159.1-83.80000125.8
886T26.1Very low31.8Very low131 Ų131140.1 Ų140.180%0.80475%0.745SS**  trans68.7157.7139.955.80000120.4
887E28.3Very low32Very low177 Ų177137.8 Ų137.883%0.82775%0.747SS**  cis-162-173.2-38.2-150.8-147178.300108.2
888A29.7Very low32.1Very low74 Ų74139.5 Ų139.561%0.61275%0.75SS**  trans5786.415000000120.4
889S27.4Very low32.2Very low104 Ų104145.8 Ų145.873%0.72776%0.764SS**  51.2118112.7-170.10000120.5
890R32.5Very low32.9Very low240 Ų240147.1 Ų147.191%0.90677%0.771SS**  -176.1132.6118-94.7146.7-165.3176.16.6114.4
891E30.5Very low34.2Very low182 Ų182145 Ų14585%0.8578%0.775SS**  trans-69.2168.3154.7-80.6-167.1177.400110.6
892P43.1Very low35.4Very low98 Ų98139.7 Ų139.764%0.63676%0.756SS**  cis-153168.931.443.2-22.2000120.7
893K36.4Very low37.2Very low179 Ų179137.2 Ų137.278%0.77875%0.748SS**  trans67.6146.1144.6-80.5172.9-178.6-174.80119.7
894E34.1Very low39.3Very low154 Ų154136.1 Ų136.172%0.7273%0.733SS**  cis-160.1173.5-3.1-146.8167.3-101.800112.2
895V32.8Very low41.2Very low116 Ų116132.2 Ų132.270%0.70372%0.722SS**  trans72.387.4164.5-165.50000121.3
896V40.3Very low43.4Very low120 Ų120127.8 Ų127.873%0.72770%0.695SS**  43.1118.7123.3-175.80000121.7
897S31.5Very low45.5Very low120 Ų120130.6 Ų130.684%0.83970%0.699SS**  -159.5140.1120.3-87.30000113.8
898N37.3Very low46.8Very low150 Ų150130.4 Ų130.480%0.80270%0.695SS**  trans-89.3151.8174.8-74-91.2000111.2
899K34.1Very low48.6Very low203 Ų203129.6 Ų129.688%0.88369%0.685SS**  trans-170.888.6145.5-107.3159.1-1751770112.4
900D43.7Very low50.4Low175 Ų175127.4 Ų127.494%0.93668%0.678SS**  trans-160.156.3152.6-113.4-25.1000111.3
901A55.7Low52.1Low107 Ų107122.4 Ų122.488%0.88466%0.663SS**  trans-137.985.3-176.600000110.3
902G59.3Low54.2Low34 Ų34118.8 Ų118.835%0.35165%0.648SS.*  trans-172.622.3-172.400000117.3T914G902-T914 CarbonylContact O-C 3.34Å; G902-T914 VanDerWaalsContact O-CA 3.25Å; G902-T914 WeakPolarHBondContact O-CA 3.46Å; G902-T914 VanDerWaalsContact O-O 3.05Å
903L68.2Low56.1Low118 Ų118115.9 Ų115.962%0.61863%0.626SS**  trans-129.7126.3178.8-70177.9000111.5I912 T914L903-I912 HydrophobicContact CB-CG2 3.76Å; L903-I912 HydrophobicContact CD2-CG2 3.87Å; L903-I912 HydrophobicContact CG-CG2 4.26Å; L903-T914 HydrophobicContact CD2-CG2 4.1Å
904W74.1Confident57.8Low119 Ų119111.6 Ų111.645%0.45162%0.615SS.*EExtended strand (participates in β ladder)trans-123.192.3-172.5-64.293.2000110F913 H916 L919W904-F913 WeakPolarHBondContact CB-O 3.42Å; W904-F913 PolarHBondContact N-O 3.4Å; W904-F913 PolarHBondContact O-N 2.99Å; W904-H916 HydrophobicContact CD2-CB 4.18Å; W904-H916 AromaticContact CE3-CD2 3.83Å; W904-H916 HydrophobicContact CG-CB 4.39Å; W904-H916 AromaticContact CZ3-CD2 3.94Å; W904-L919 HydrophobicContact CB-CB 4.15Å; W904-L919 HydrophobicContact CB-CD2 3.84Å
905P71.1Confident59.8Low80 Ų80107.5 Ų107.552%0.51960%0.6SS.*EExtended strand (participates in β ladder)trans-72.6139.7178.829.2-34.3000112.3E907 I912P905-E907 PolarHBondContact O-N 2.78Å; P905-I912 HydrophobicContact CB-CG1 4.27Å
906C74.9Confident62Low2 Ų2106 Ų1061%0.01459%0.585CS.*  trans-84.8107.4171.5-171.70000110.7K908 C909 G910 K911 F913 L919C906-K908 PolarHBondContact O-N 3.17Å; C906-C909 VanDerWaalsContact CB-SG 3.51Å; C906-C909 PolarHBondContact O-N 3.3Å; C906-C909 VanDerWaalsContact O-N 3.07Å; C906-G910 PolarHBondContact O-N 3.06Å; C906-K911 WeakPolarHBondContact CB-O 3.37Å; C906-K911 PolarHBondContact N-O 3.44Å; C906-F913 HydrophobicContact CB-CE2 4.24Å; C906-L919 HydrophobicContact CB-CD1 3.41Å; C906-L919 VanDerWaalsContact CB-CD1 3.41Å
907E69.6Low63.7Low191 Ų191107.1 Ų107.189%0.89358%0.58SS**THydrogen-bonded Turntrans-49.6-22.3179.9-59.8179.6148.700114.9P905P905-E907 PolarHBondContact O-N 2.78Å
908K56.4Low65.3Low172 Ų172105.8 Ų105.875%0.74856%0.561SS**THydrogen-bonded Turntrans-100.2-10.1-174.8-62.4-177.1-178.3176.20115.2C906C906-K908 PolarHBondContact O-N 3.17Å
909C67.3Low67.3Low58 Ų5899.3 Ų99.339%0.39253%0.526SS..THydrogen-bonded Turntrans-149.53.5-176.672.80000114.7C906 K911 H922C906-C909 VanDerWaalsContact CB-SG 3.51Å; C906-C909 PolarHBondContact O-N 3.3Å; C906-C909 VanDerWaalsContact O-N 3.07Å; C909-K911 PolarHBondContact O-N 3.25Å; C909-H922 PolarHBondContact SG-NE2 3.32Å
910G65.9Low69Low57 Ų5793.5 Ų93.559%0.58850%0.502SS*.  trans71.8-14.7178.900000115.8C906 I912C906-G910 PolarHBondContact O-N 3.06Å; G910-I912 WeakPolarHBondContact O-CG1 3.46Å; G910-I912 PolarHBondContact O-N 3.41Å
911K67.4Low70.2Confident136 Ų13692 Ų9259%0.59148%0.483SS*.  trans-64.9129.2-176.7-63.1-164.7176.1-164.50111.3C906 C909 F913C906-K911 WeakPolarHBondContact CB-O 3.37Å; C906-K911 PolarHBondContact N-O 3.44Å; C909-K911 PolarHBondContact O-N 3.25Å; K911-F913 HydrophobicContact CB-CE2 3.79Å; K911-F913 HydrophobicContact CB-CZ 3.91Å; K911-F913 WeakPolarHBondContact O-CD2 3.41Å; K911-F913 VanDerWaalsContact O-CE2 3.31Å; K911-F913 WeakPolarHBondContact O-CE2 3.29Å
912I75.8Confident70.9Confident106 Ų10687.9 Ų87.954%0.54445%0.446SS..EExtended strand (participates in β ladder)trans-101.3131.9-176.2-44.3-177.1000109.3L903 P905 G910L903-I912 HydrophobicContact CB-CG2 3.76Å; L903-I912 HydrophobicContact CD2-CG2 3.87Å; L903-I912 HydrophobicContact CG-CG2 4.26Å; P905-I912 HydrophobicContact CB-CG1 4.27Å; G910-I912 WeakPolarHBondContact O-CG1 3.46Å; G910-I912 PolarHBondContact O-N 3.41Å
913F81.7Confident71.2Confident36 Ų3691.1 Ų91.116%0.15845%0.452CS..EExtended strand (participates in β ladder)trans-116.8140.4-179.1-61.6-86.6000110.6W904 C906 K911 V915 Q918 L919 H922W904-F913 WeakPolarHBondContact CB-O 3.42Å; W904-F913 PolarHBondContact N-O 3.4Å; W904-F913 PolarHBondContact O-N 2.99Å; C906-F913 HydrophobicContact CB-CE2 4.24Å; K911-F913 HydrophobicContact CB-CE2 3.79Å; K911-F913 HydrophobicContact CB-CZ 3.91Å; K911-F913 WeakPolarHBondContact O-CD2 3.41Å; K911-F913 VanDerWaalsContact O-CE2 3.31Å; K911-F913 WeakPolarHBondContact O-CE2 3.29Å; F913-V915 PolarHBondContact O-N 2.71Å; F913-Q918 HydrophobicContact CB-CB 4.06Å; F913-Q918 HydrophobicContact CD1-CB 3.94Å; F913-Q918 HydrophobicContact CG-CB 4.3Å; F913-L919 HydrophobicContact CB-CB 4.12Å; F913-L919 HydrophobicContact CD2-CB 3.9Å; F913-L919 HydrophobicContact CD2-CD1 3.84Å; F913-L919 HydrophobicContact CD2-CG 4.49Å; F913-L919 HydrophobicContact CE2-CD1 4.13Å; F913-L919 HydrophobicContact CG-CB 4.2Å; F913-H922 HydrophobicContact CE1-CB 3.9Å; F913-H922 HydrophobicContact CE2-CB 3.93Å; F913-H922 AromaticContact CE2-CD2 3.44Å; F913-H922 VanDerWaalsContact CE2-CD2 3.44Å; F913-H922 WeakPolarHBondContact CE2-CD2 3.46Å; F913-H922 AromaticContact CE2-CG 3.63Å; F913-H922 HydrophobicContact CZ-CB 3.52Å; F913-H922 AromaticContact CZ-CD2 3.5Å; F913-H922 AromaticContact CZ-CG 3.22Å; F913-H922 AromaticContact CZ-ND1 3.61Å
914T72.6Confident70.9Confident90 Ų9092.3 Ų92.355%0.55245%0.454SS*.SBendtrans-75.1-12.2-178.751.80000113.4G902 L903G902-T914 CarbonylContact O-C 3.34Å; G902-T914 VanDerWaalsContact O-CA 3.25Å; G902-T914 WeakPolarHBondContact O-CA 3.46Å; G902-T914 VanDerWaalsContact O-O 3.05Å; L903-T914 HydrophobicContact CD2-CG2 4.1Å
915V76.5Confident69.8Low67 Ų6792 Ų9241%0.40646%0.46SS..SBendtrans-138.8133.8-178.7-172.30000110.1F913 K917 Q918 L919F913-V915 PolarHBondContact O-N 2.71Å; V915-K917 HydrophobicContact CG1-CB 4.22Å; V915-K917 PolarHBondContact O-N 3.07Å; V915-Q918 HydrophobicContact CB-CG 4.22Å; V915-Q918 WeakPolarHBondContact O-CA 3.35Å; V915-Q918 WeakPolarHBondContact O-CB 3.41Å; V915-Q918 PolarHBondContact O-N 2.65Å; V915-L919 PolarHBondContact O-N 2.86Å
916H78.6Confident68.9Low84 Ų8492.6 Ų92.639%0.38946%0.459SS..Hα-helixtrans-51.1-43.3176.9-173.7-78.6000112.5W904 Q918 L919 E920W904-H916 HydrophobicContact CD2-CB 4.18Å; W904-H916 AromaticContact CE3-CD2 3.83Å; W904-H916 HydrophobicContact CG-CB 4.39Å; W904-H916 AromaticContact CZ3-CD2 3.94Å; H916-Q918 PolarHBondContact O-N 2.79Å; H916-Q918 VanDerWaalsContact O-N 3.12Å; H916-L919 WeakPolarHBondContact O-CB 3.46Å; H916-L919 PolarHBondContact O-N 3.29Å; H916-E920 IonicContact CE1-OE1 3.27Å; H916-E920 IonicContact CE1-OE2 2.68Å; H916-E920 IonicContact ND1-OE2 2.63Å; H916-E920 PolarHBondContact ND1-OE2 3.21Å; H916-E920 VanDerWaalsContact ND1-OE2 3.12Å; H916-E920 WeakPolarHBondContact O-CB 3.45Å; H916-E920 PolarHBondContact O-N 3.14Å
917K76.8Confident67.7Low144 Ų14494.4 Ų94.463%0.62647%0.471SS*.Hα-helixtrans-62.6-16.3177.4-67-176177.9179.20114.8V915 R921V915-K917 HydrophobicContact CG1-CB 4.22Å; V915-K917 PolarHBondContact O-N 3.07Å; K917-R921 VanDerWaalsContact O-CB 3.24Å; K917-R921 WeakPolarHBondContact O-CB 3.38Å; K917-R921 PolarHBondContact O-N 2.89Å; K917-R921 PolarHBondContact O-NH1 3.35Å
918Q65.3Low66.6Low93 Ų9389.5 Ų89.544%0.43546%0.458SS..Hα-helixtrans-88.1-40.4170.6-68.7177.1-10.200111.2F913 V915 H916 H922F913-Q918 HydrophobicContact CB-CB 4.06Å; F913-Q918 HydrophobicContact CD1-CB 3.94Å; F913-Q918 HydrophobicContact CG-CB 4.3Å; V915-Q918 HydrophobicContact CB-CG 4.22Å; V915-Q918 WeakPolarHBondContact O-CA 3.35Å; V915-Q918 WeakPolarHBondContact O-CB 3.41Å; V915-Q918 PolarHBondContact O-N 2.65Å; H916-Q918 PolarHBondContact O-N 2.79Å; H916-Q918 VanDerWaalsContact O-N 3.12Å; Q918-H922 WeakPolarHBondContact O-CB 3.26Å; Q918-H922 PolarHBondContact O-N 2.91Å
919L78.3Confident66.3Low13 Ų1386.2 Ų86.27%0.06845%0.452CS..Hα-helixtrans-59.1-47.6170.2170.661.2000111.1W904 C906 F913 V915 H916 H922 Q923W904-L919 HydrophobicContact CB-CB 4.15Å; W904-L919 HydrophobicContact CB-CD2 3.84Å; C906-L919 HydrophobicContact CB-CD1 3.41Å; C906-L919 VanDerWaalsContact CB-CD1 3.41Å; F913-L919 HydrophobicContact CB-CB 4.12Å; F913-L919 HydrophobicContact CD2-CB 3.9Å; F913-L919 HydrophobicContact CD2-CD1 3.84Å; F913-L919 HydrophobicContact CD2-CG 4.49Å; F913-L919 HydrophobicContact CE2-CD1 4.13Å; F913-L919 HydrophobicContact CG-CB 4.2Å; V915-L919 PolarHBondContact O-N 2.86Å; H916-L919 WeakPolarHBondContact O-CB 3.46Å; H916-L919 PolarHBondContact O-N 3.29Å; L919-H922 CarbonylContact O-C 3.58Å; L919-H922 WeakPolarHBondContact O-CA 3.23Å; L919-H922 WeakPolarHBondContact O-CB 3.41Å; L919-H922 PolarHBondContact O-N 3.46Å; L919-H922 VanDerWaalsContact O-N 3.15Å; L919-Q923 HydrophobicContact CD1-CG 4.19Å; L919-Q923 WeakPolarHBondContact O-CG 3.34Å; L919-Q923 PolarHBondContact O-N 2.98Å
920E69.8Low65.8Low82 Ų8288.2 Ų88.238%0.38345%0.454SS..Hα-helixtrans-57.7-54.3177.7-170.5165-148.500110.5H916 H922 Q923 E924H916-E920 IonicContact CE1-OE1 3.27Å; H916-E920 IonicContact CE1-OE2 2.68Å; H916-E920 IonicContact ND1-OE2 2.63Å; H916-E920 PolarHBondContact ND1-OE2 3.21Å; H916-E920 VanDerWaalsContact ND1-OE2 3.12Å; H916-E920 WeakPolarHBondContact O-CB 3.45Å; H916-E920 PolarHBondContact O-N 3.14Å; E920-H922 VanDerWaalsContact C-N 3.27Å; E920-H922 PolarHBondContact O-N 3.2Å; E920-Q923 WeakPolarHBondContact O-CB 3.42Å; E920-Q923 PolarHBondContact O-N 3.15Å; E920-Q923 VanDerWaalsContact O-N 3.09Å; E920-E924 WeakPolarHBondContact O-CG 3.41Å; E920-E924 PolarHBondContact O-N 3.26Å
921R68.8Low65.4Low143 Ų14389.6 Ų89.654%0.5445%0.453SS..Hα-helixtrans-63-28.6173.8-177.5178.9-8591.3-5.8113.6K917 E924 L925K917-R921 VanDerWaalsContact O-CB 3.24Å; K917-R921 WeakPolarHBondContact O-CB 3.38Å; K917-R921 PolarHBondContact O-N 2.89Å; K917-R921 PolarHBondContact O-NH1 3.35Å; R921-E924 WeakPolarHBondContact CA-OE2 3.12Å; R921-E924 PolarHBondContact O-N 3.11Å; R921-L925 HydrophobicContact CG-CD1 3.59Å; R921-L925 HydrophobicContact CG-CG 4.09Å; R921-L925 VanDerWaalsContact O-CB 3.28Å; R921-L925 WeakPolarHBondContact O-CB 3.38Å; R921-L925 WeakPolarHBondContact O-CG 3.35Å; R921-L925 PolarHBondContact O-N 3.09Å
922H71.8Confident65.3Low20 Ų2086 Ų869%0.09344%0.437CS..Hα-helixtrans-72.2-38.9172.9167.773.5000111.9C909 F913 Q918 L919 E920 E924 L926 C927C909-H922 PolarHBondContact SG-NE2 3.32Å; F913-H922 HydrophobicContact CE1-CB 3.9Å; F913-H922 HydrophobicContact CE2-CB 3.93Å; F913-H922 AromaticContact CE2-CD2 3.44Å; F913-H922 VanDerWaalsContact CE2-CD2 3.44Å; F913-H922 WeakPolarHBondContact CE2-CD2 3.46Å; F913-H922 AromaticContact CE2-CG 3.63Å; F913-H922 HydrophobicContact CZ-CB 3.52Å; F913-H922 AromaticContact CZ-CD2 3.5Å; F913-H922 AromaticContact CZ-CG 3.22Å; F913-H922 AromaticContact CZ-ND1 3.61Å; Q918-H922 WeakPolarHBondContact O-CB 3.26Å; Q918-H922 PolarHBondContact O-N 2.91Å; L919-H922 CarbonylContact O-C 3.58Å; L919-H922 WeakPolarHBondContact O-CA 3.23Å; L919-H922 WeakPolarHBondContact O-CB 3.41Å; L919-H922 PolarHBondContact O-N 3.46Å; L919-H922 VanDerWaalsContact O-N 3.15Å; E920-H922 VanDerWaalsContact C-N 3.27Å; E920-H922 PolarHBondContact O-N 3.2Å; H922-E924 VanDerWaalsContact C-N 3.3Å; H922-L926 PolarHBondContact CE1-O 3.27Å; H922-L926 CarbonylContact O-C 3.56Å; H922-L926 VanDerWaalsContact O-C 3.22Å; H922-L926 WeakPolarHBondContact O-CA 3.21Å; H922-L926 PolarHBondContact O-N 3.15Å; H922-C927 PolarHBondContact O-N 3.36Å
923Q65.8Low65Low103 Ų10385.6 Ų85.648%0.48144%0.435SS..Hα-helixtrans-65.3-34.6171.6-69.4176.27.100111.5L919 E920L919-Q923 HydrophobicContact CD1-CG 4.19Å; L919-Q923 WeakPolarHBondContact O-CG 3.34Å; L919-Q923 PolarHBondContact O-N 2.98Å; E920-Q923 WeakPolarHBondContact O-CB 3.42Å; E920-Q923 PolarHBondContact O-N 3.15Å; E920-Q923 VanDerWaalsContact O-N 3.09Å
924E61Low65.1Low142 Ų14283.9 Ų83.966%0.66443%0.428SS*.Hα-helixtrans-72.4-40.8175.4-69173151.400113.8E920 R921 H922E920-E924 WeakPolarHBondContact O-CG 3.41Å; E920-E924 PolarHBondContact O-N 3.26Å; R921-E924 WeakPolarHBondContact CA-OE2 3.12Å; R921-E924 PolarHBondContact O-N 3.11Å; H922-E924 VanDerWaalsContact C-N 3.3Å
925L51.8Low65.2Low112 Ų11286.5 Ų86.559%0.58643%0.433SS*.Hα-helixtrans-109.3-32.1-169.5-59.2-177.8000115.4R921R921-L925 HydrophobicContact CG-CD1 3.59Å; R921-L925 HydrophobicContact CG-CG 4.09Å; R921-L925 VanDerWaalsContact O-CB 3.28Å; R921-L925 WeakPolarHBondContact O-CB 3.38Å; R921-L925 WeakPolarHBondContact O-CG 3.35Å; R921-L925 PolarHBondContact O-N 3.09Å
926L52.3Low65.3Low93 Ų9386.7 Ų86.749%0.48744%0.435SS..  trans-141.426.3-160.1-78.8179.4000115.9H922 S928H922-L926 PolarHBondContact CE1-O 3.27Å; H922-L926 CarbonylContact O-C 3.56Å; H922-L926 VanDerWaalsContact O-C 3.22Å; H922-L926 WeakPolarHBondContact O-CA 3.21Å; H922-L926 PolarHBondContact O-N 3.15Å; L926-S928 PolarHBondContact O-N 2.97Å
927C49.5Very low65.3Low41 Ų4185 Ų8528%0.27743%0.432SS..  trans-6192.2140.8-85.30000107.5H922 V929H922-C927 PolarHBondContact O-N 3.36Å; C927-V929 PolarHBondContact O-N 3.25Å; C927-V929 VanDerWaalsContact O-N 3.15Å
928S46Very low64.9Low88 Ų8884 Ų8462%0.61543%0.433SS*.  trans-69.6-6.5-175.851.40000113.8L926 K930L926-S928 PolarHBondContact O-N 2.97Å; S928-K930 PolarHBondContact O-N 3.07Å
929V50.2Low65.2Low103 Ų10385.8 Ų85.862%0.62444%0.44SS*.  trans-49.3126.2160.5-175.70000108.7C927 P931C927-V929 PolarHBondContact O-N 3.25Å; C927-V929 VanDerWaalsContact O-N 3.15Å; V929-P931 WeakPolarHBondContact O-CD 3.34Å
930K56.4Low64.8Low100 Ų10086.4 Ų86.444%0.43545%0.447SS..  trans-105.381.5176.6-75.5158.3146.8-147.30107.8S928 F932 A940 F941 R942S928-K930 PolarHBondContact O-N 3.07Å; K930-F932 PolarHBondContact O-N 3.46Å; K930-F932 VanDerWaalsContact O-N 3.15Å; K930-A940 HydrophobicContact CB-CB 3.56Å; K930-A940 HydrophobicContact CD-CB 3.99Å; K930-A940 WeakPolarHBondContact CD-O 3.19Å; K930-A940 WeakPolarHBondContact CE-O 3.45Å; K930-A940 HydrophobicContact CG-CB 4.4Å; K930-A940 PolarHBondContact NZ-O 3.31Å; K930-F941 CarbonylContact C-O 3.55Å; K930-F941 WeakPolarHBondContact CA-O 3.32Å; K930-R942 HydrophobicContact CG-CG 3.98Å
931P57.4Low65Low85 Ų8584.7 Ų84.755%0.55244%0.438SS*.  trans-71.8-11-167.831.5-38000113.4V929 I933V929-P931 WeakPolarHBondContact O-CD 3.34Å; P931-I933 PolarHBondContact O-N 2.9Å
932F64.6Low64.5Low60 Ų6085.1 Ų85.126%0.26344%0.439SS..EExtended strand (participates in β ladder)trans-99.282.8-179.6-55-67.8000109.1K930 F941 N944 L947K930-F932 PolarHBondContact O-N 3.46Å; K930-F932 VanDerWaalsContact O-N 3.15Å; F932-F941 HydrophobicContact CB-CB 4.36Å; F932-F941 PolarHBondContact N-O 2.8Å; F932-F941 PolarHBondContact O-N 3.28Å; F932-N944 HydrophobicContact CD1-CB 3.92Å; F932-N944 HydrophobicContact CD2-CB 4.48Å; F932-N944 VanDerWaalsContact CD2-N 3.31Å; F932-N944 HydrophobicContact CE1-CB 3.78Å; F932-N944 HydrophobicContact CE2-CB 4.34Å; F932-N944 HydrophobicContact CG-CB 4.27Å; F932-N944 HydrophobicContact CZ-CB 3.99Å; F932-L947 HydrophobicContact CB-CB 3.82Å; F932-L947 HydrophobicContact CB-CD2 3.72Å; F932-L947 HydrophobicContact CB-CG 4.37Å
933I69.3Low64.1Low98 Ų9887.4 Ų87.450%0.50346%0.455SS..EExtended strand (participates in β ladder)trans-86.5133.8178-50.4-176.8000109.6P931 A940P931-I933 PolarHBondContact O-N 2.9Å; I933-A940 HydrophobicContact CG1-CB 3.92Å
934C84.4Confident63.9Low1 Ų186.9 Ų86.91%0.00746%0.456CS..  trans-81.7113.3172.5-174.20000110.1V936 C937 N938 K939 F941 L947C934-V936 PolarHBondContact O-N 3.15Å; C934-V936 VanDerWaalsContact O-N 3.09Å; C934-C937 PolarHBondContact O-N 3.04Å; C934-N938 WeakPolarHBondContact O-CA 3.47Å; C934-N938 PolarHBondContact O-N 3.15Å; C934-K939 WeakPolarHBondContact CB-O 3.45Å; C934-K939 PolarHBondContact N-O 3.21Å; C934-F941 HydrophobicContact CB-CE2 4.17Å; C934-L947 VanDerWaalsContact CA-CD1 3.44Å; C934-L947 HydrophobicContact CB-CD1 3.49Å; C934-L947 VanDerWaalsContact CB-CD1 3.49Å
935H74.9Confident64.8Low144 Ų14487.1 Ų87.167%0.66746%0.455SS*.THydrogen-bonded Turntrans-66.9-8.9-17867.876.1000114.6F951H935-F951 AromaticContact CE1-CE2 3.76Å; H935-F951 AromaticContact NE2-CE2 3.4Å; H935-F951 WeakPolarHBondContact NE2-CE2 3.19Å
936V78.1Confident65.7Low72 Ų7290.2 Ų90.244%0.43646%0.458SS..THydrogen-bonded Turntrans-85.9-34.5-179.8-170.10000112.1C934 F951 H954C934-V936 PolarHBondContact O-N 3.15Å; C934-V936 VanDerWaalsContact O-N 3.09Å; V936-F951 HydrophobicContact CG2-CD2 4.12Å; V936-F951 HydrophobicContact CG2-CE2 3.84Å; V936-H954 HydrophobicContact CB-CB 4.38Å; V936-H954 HydrophobicContact CG1-CB 4.08Å; V936-H954 WeakPolarHBondContact CG1-ND1 3.26Å; V936-H954 HydrophobicContact CG2-CB 4.3Å
937C79.7Confident67.2Low48 Ų4887.1 Ų87.132%0.32444%0.442SS..THydrogen-bonded Turntrans-140.716.7179.772.60000114.4C934 K939 H950 H954C934-C937 PolarHBondContact O-N 3.04Å; C937-K939 PolarHBondContact O-N 3.49Å; C937-H950 PolarHBondContact SG-NE2 2.98Å; C937-H954 PolarHBondContact SG-CE1 3.44Å; C937-H954 PolarHBondContact SG-NE2 2.92Å
938N68.1Low68.6Low122 Ų12292.1 Ų92.165%0.65246%0.456SS*.  trans53.511.9177.9-62.1-39.6000116.5C934 A940C934-N938 WeakPolarHBondContact O-CA 3.47Å; C934-N938 PolarHBondContact O-N 3.15Å; N938-A940 PolarHBondContact O-N 3.44Å
939K70.7Confident70.3Confident132 Ų13291.2 Ų91.257%0.57445%0.449SS*.  trans-66125.6172.3-70.1-179-176.1178.50109.6C934 C937 F941C934-K939 WeakPolarHBondContact CB-O 3.45Å; C934-K939 PolarHBondContact N-O 3.21Å; C937-K939 PolarHBondContact O-N 3.49Å; K939-F941 HydrophobicContact CB-CE2 3.83Å; K939-F941 HydrophobicContact CB-CZ 3.98Å; K939-F941 VanDerWaalsContact O-CD2 3.28Å; K939-F941 WeakPolarHBondContact O-CD2 3.24Å; K939-F941 WeakPolarHBondContact O-CE2 3.26Å
940A71.4Confident71.8Confident26 Ų2687.9 Ų87.922%0.21543%0.427CS..EExtended strand (participates in β ladder)trans-103132.9-174.500000112.1K930 I933 N938K930-A940 HydrophobicContact CB-CB 3.56Å; K930-A940 HydrophobicContact CD-CB 3.99Å; K930-A940 WeakPolarHBondContact CD-O 3.19Å; K930-A940 WeakPolarHBondContact CE-O 3.45Å; K930-A940 HydrophobicContact CG-CB 4.4Å; K930-A940 PolarHBondContact NZ-O 3.31Å; I933-A940 HydrophobicContact CG1-CB 3.92Å; N938-A940 PolarHBondContact O-N 3.44Å
941F72.8Confident72.9Confident45 Ų4586 Ų8620%0.19742%0.419CS..EExtended strand (participates in β ladder)trans-117.9149.5-173.1-60.5-89.5000112.6K930 F932 C934 K939 R946 L947 H950K930-F941 CarbonylContact C-O 3.55Å; K930-F941 WeakPolarHBondContact CA-O 3.32Å; F932-F941 HydrophobicContact CB-CB 4.36Å; F932-F941 PolarHBondContact N-O 2.8Å; F932-F941 PolarHBondContact O-N 3.28Å; C934-F941 HydrophobicContact CB-CE2 4.17Å; K939-F941 HydrophobicContact CB-CE2 3.83Å; K939-F941 HydrophobicContact CB-CZ 3.98Å; K939-F941 VanDerWaalsContact O-CD2 3.28Å; K939-F941 WeakPolarHBondContact O-CD2 3.24Å; K939-F941 WeakPolarHBondContact O-CE2 3.26Å; F941-R946 HydrophobicContact CB-CB 4.44Å; F941-R946 HydrophobicContact CD1-CB 4.01Å; F941-L947 HydrophobicContact CB-CB 4.24Å; F941-L947 HydrophobicContact CD2-CB 4.11Å; F941-L947 HydrophobicContact CD2-CD1 4.08Å; F941-L947 HydrophobicContact CE2-CD1 4.43Å; F941-L947 HydrophobicContact CG-CB 4.34Å; F941-H950 HydrophobicContact CE1-CB 4.12Å; F941-H950 HydrophobicContact CE2-CB 4.12Å; F941-H950 AromaticContact CE2-CD2 3.24Å; F941-H950 WeakPolarHBondContact CE2-CD2 3.36Å; F941-H950 AromaticContact CE2-CG 3.81Å; F941-H950 AromaticContact CE2-NE2 3.99Å; F941-H950 HydrophobicContact CZ-CB 3.66Å; F941-H950 AromaticContact CZ-CD2 3.28Å; F941-H950 WeakPolarHBondContact CZ-CD2 3.41Å; F941-H950 AromaticContact CZ-CG 3.39Å; F941-H950 AromaticContact CZ-NE2 3.95Å
942R58.4Low74Confident152 Ų15286 Ų8657%0.57441%0.411SS*.SBendtrans-78.4-20.8178.3-65.2-176-175.5155.82.8113.5K930K930-R942 HydrophobicContact CG-CG 3.98Å
943T62.8Low74.6Confident68 Ų6885.3 Ų85.342%0.41741%0.414SS..SBendtrans-137.1143.7-17959.50000111.9F945 R946 L947T943-F945 VanDerWaalsContact C-N 3.3Å; T943-F945 PolarHBondContact O-N 2.96Å; T943-R946 PolarHBondContact O-N 3.43Å; T943-R946 VanDerWaalsContact O-N 3.13Å; T943-L947 PolarHBondContact O-N 3.26Å; T943-L947 VanDerWaalsContact O-N 3.13Å
944N62.9Low74.8Confident93 Ų9382.1 Ų82.150%0.49740%0.397SS..Hα-helixtrans-58.1-40-179.7-176.5-81.1000112.2F932 R946 L947 W948F932-N944 HydrophobicContact CD1-CB 3.92Å; F932-N944 HydrophobicContact CD2-CB 4.48Å; F932-N944 VanDerWaalsContact CD2-N 3.31Å; F932-N944 HydrophobicContact CE1-CB 3.78Å; F932-N944 HydrophobicContact CE2-CB 4.34Å; F932-N944 HydrophobicContact CG-CB 4.27Å; F932-N944 HydrophobicContact CZ-CB 3.99Å; N944-R946 VanDerWaalsContact C-N 3.34Å; N944-R946 PolarHBondContact O-N 3.05Å; N944-L947 CarbonylContact O-C 3.47Å; N944-L947 WeakPolarHBondContact O-CB 3.24Å; N944-L947 PolarHBondContact O-N 3.38Å; N944-L947 VanDerWaalsContact O-N 3.15Å; N944-W948 PolarHBondContact O-N 2.76Å
945F78.4Confident73.7Confident147 Ų14787.2 Ų87.265%0.64542%0.422SS*.Hα-helixtrans-58.7-39.8176179.1-99.5000113.3T943 W948 S949T943-F945 VanDerWaalsContact C-N 3.3Å; T943-F945 PolarHBondContact O-N 2.96Å; F945-W948 PolarHBondContact O-N 2.83Å; F945-S949 WeakPolarHBondContact O-CB 3.36Å; F945-S949 PolarHBondContact O-N 2.83Å
946R71.3Confident72.9Confident176 Ų17684 Ų8466%0.66442%0.416SS*.Hα-helixtrans-73.2-33.1176.1-73.8-169.4179.4-157.51.7112.4F941 T943 N944 H950F941-R946 HydrophobicContact CB-CB 4.44Å; F941-R946 HydrophobicContact CD1-CB 4.01Å; T943-R946 PolarHBondContact O-N 3.43Å; T943-R946 VanDerWaalsContact O-N 3.13Å; N944-R946 VanDerWaalsContact C-N 3.34Å; N944-R946 PolarHBondContact O-N 3.05Å; R946-H950 VanDerWaalsContact O-CB 3.31Å; R946-H950 WeakPolarHBondContact O-CB 3.41Å; R946-H950 PolarHBondContact O-N 2.74Å
947L83.1Confident71.7Confident29 Ų2986.7 Ų86.715%0.15242%0.424CS..Hα-helixtrans-61.5-49.5167.7167.561.8000110.6F932 C934 F941 T943 N944 H950 F951F932-L947 HydrophobicContact CB-CB 3.82Å; F932-L947 HydrophobicContact CB-CD2 3.72Å; F932-L947 HydrophobicContact CB-CG 4.37Å; C934-L947 VanDerWaalsContact CA-CD1 3.44Å; C934-L947 HydrophobicContact CB-CD1 3.49Å; C934-L947 VanDerWaalsContact CB-CD1 3.49Å; F941-L947 HydrophobicContact CB-CB 4.24Å; F941-L947 HydrophobicContact CD2-CB 4.11Å; F941-L947 HydrophobicContact CD2-CD1 4.08Å; F941-L947 HydrophobicContact CE2-CD1 4.43Å; F941-L947 HydrophobicContact CG-CB 4.34Å; T943-L947 PolarHBondContact O-N 3.26Å; T943-L947 VanDerWaalsContact O-N 3.13Å; N944-L947 CarbonylContact O-C 3.47Å; N944-L947 WeakPolarHBondContact O-CB 3.24Å; N944-L947 PolarHBondContact O-N 3.38Å; N944-L947 VanDerWaalsContact O-N 3.15Å; L947-H950 CarbonylContact O-C 3.55Å; L947-H950 PolarHBondContact O-N 3.02Å; L947-H950 VanDerWaalsContact O-N 3.15Å; L947-F951 WeakPolarHBondContact O-CB 3.38Å; L947-F951 PolarHBondContact O-N 2.79Å
948W80.1Confident70Confident146 Ų14688.5 Ų88.555%0.55344%0.442SS*.Hα-helixtrans-63.9-45.9-176.8-174.679.1000112.3N944 F945 H950 F951 Q952N944-W948 PolarHBondContact O-N 2.76Å; F945-W948 PolarHBondContact O-N 2.83Å; W948-H950 PolarHBondContact O-N 3.21Å; W948-F951 PolarHBondContact O-N 3.01Å; W948-F951 VanDerWaalsContact O-N 3.14Å; W948-Q952 PolarHBondContact O-N 2.87Å
949S82.1Confident68.7Low69 Ų6986 Ų8648%0.48344%0.438SS..Hα-helixtrans-59.2-31.2173.6178.60000113.1F945F945-S949 WeakPolarHBondContact O-CB 3.36Å; F945-S949 PolarHBondContact O-N 2.83Å
950H81.6Confident67.2Low33 Ų3387.1 Ų87.115%0.15345%0.445CS..Hα-helixtrans-81.7-36.7174.5168.860.9000112.4C937 F941 R946 L947 W948 Q952 S953 H954C937-H950 PolarHBondContact SG-NE2 2.98Å; F941-H950 HydrophobicContact CE1-CB 4.12Å; F941-H950 HydrophobicContact CE2-CB 4.12Å; F941-H950 AromaticContact CE2-CD2 3.24Å; F941-H950 WeakPolarHBondContact CE2-CD2 3.36Å; F941-H950 AromaticContact CE2-CG 3.81Å; F941-H950 AromaticContact CE2-NE2 3.99Å; F941-H950 HydrophobicContact CZ-CB 3.66Å; F941-H950 AromaticContact CZ-CD2 3.28Å; F941-H950 WeakPolarHBondContact CZ-CD2 3.41Å; F941-H950 AromaticContact CZ-CG 3.39Å; F941-H950 AromaticContact CZ-NE2 3.95Å; R946-H950 VanDerWaalsContact O-CB 3.31Å; R946-H950 WeakPolarHBondContact O-CB 3.41Å; R946-H950 PolarHBondContact O-N 2.74Å; L947-H950 CarbonylContact O-C 3.55Å; L947-H950 PolarHBondContact O-N 3.02Å; L947-H950 VanDerWaalsContact O-N 3.15Å; W948-H950 PolarHBondContact O-N 3.21Å; H950-Q952 PolarHBondContact O-N 2.93Å; H950-S953 PolarHBondContact ND1-OG 2.79Å; H950-S953 WeakPolarHBondContact O-CB 3.38Å; H950-S953 PolarHBondContact O-N 3.39Å; H950-S953 PolarHBondContact O-OG 3.39Å; H950-H954 AromaticContact CD2-NE2 3.9Å; H950-H954 AromaticContact CE1-CD2 3.86Å; H950-H954 AromaticContact CE1-CE1 3.95Å; H950-H954 AromaticContact CE1-NE2 3.13Å; H950-H954 PolarHBondContact CE1-NE2 2.99Å; H950-H954 AromaticContact NE2-CD2 3.72Å; H950-H954 AromaticContact NE2-NE2 2.99Å; H950-H954 PolarHBondContact NE2-NE2 3.1Å; H950-H954 PolarHBondContact O-CD2 3.26Å; H950-H954 PolarHBondContact O-N 3.3Å
951F77.8Confident65.8Low60 Ų6094.4 Ų94.426%0.26348%0.475SS..Hα-helixtrans-59.4-38.1172.4-175.4-104.8000111.1H935 V936 L947 W948 S953 H954 M955H935-F951 AromaticContact CE1-CE2 3.76Å; H935-F951 AromaticContact NE2-CE2 3.4Å; H935-F951 WeakPolarHBondContact NE2-CE2 3.19Å; V936-F951 HydrophobicContact CG2-CD2 4.12Å; V936-F951 HydrophobicContact CG2-CE2 3.84Å; L947-F951 WeakPolarHBondContact O-CB 3.38Å; L947-F951 PolarHBondContact O-N 2.79Å; W948-F951 PolarHBondContact O-N 3.01Å; W948-F951 VanDerWaalsContact O-N 3.14Å; F951-S953 PolarHBondContact O-N 3.06Å; F951-H954 WeakPolarHBondContact O-CB 3.23Å; F951-H954 PolarHBondContact O-N 3.22Å; F951-H954 VanDerWaalsContact O-N 3.08Å; F951-M955 HydrophobicContact CD1-CG 4.27Å; F951-M955 HydrophobicContact CD1-SD 3.97Å; F951-M955 HydrophobicContact CE1-CG 3.95Å; F951-M955 HydrophobicContact CE1-SD 3.55Å; F951-M955 VanDerWaalsContact CE1-SD 3.55Å; F951-M955 HydrophobicContact CZ-CG 4.38Å; F951-M955 HydrophobicContact CZ-SD 4.41Å; F951-M955 PolarHBondContact O-N 2.77Å; F951-M955 VanDerWaalsContact O-N 3.15Å
952Q81.6Confident64Low84 Ų8497.3 Ų97.339%0.39350%0.501SS..Hα-helixtrans-55.9-36.3171.9-152.270.635.900112.7W948 H950 H954 M955 S956W948-Q952 PolarHBondContact O-N 2.87Å; H950-Q952 PolarHBondContact O-N 2.93Å; Q952-H954 PolarHBondContact O-N 3.32Å; Q952-M955 PolarHBondContact O-N 2.84Å; Q952-S956 PolarHBondContact O-N 3.01Å; Q952-S956 PolarHBondContact O-OG 3.38Å
953S76.9Confident62.8Low47 Ų4795.2 Ų95.233%0.32951%0.505SS..Hα-helixtrans-68.4-29.8177.163.70000113.9H950 F951 S956 Q957H950-S953 PolarHBondContact ND1-OG 2.79Å; H950-S953 WeakPolarHBondContact O-CB 3.38Å; H950-S953 PolarHBondContact O-N 3.39Å; H950-S953 PolarHBondContact O-OG 3.39Å; F951-S953 PolarHBondContact O-N 3.06Å; S953-S956 WeakPolarHBondContact CA-OG 3.31Å; S953-S956 PolarHBondContact O-OG 3.42Å; S953-Q957 WeakPolarHBondContact O-CG 3.38Å; S953-Q957 PolarHBondContact O-N 3.19Å
954H72.7Confident61.2Low30 Ų3099.3 Ų99.314%0.13952%0.524CS..Hα-helixtrans-70.7-40.4170.4-67.2-70.2000111.4V936 C937 H950 F951 Q952 S956 Q957 A958V936-H954 HydrophobicContact CB-CB 4.38Å; V936-H954 HydrophobicContact CG1-CB 4.08Å; V936-H954 WeakPolarHBondContact CG1-ND1 3.26Å; V936-H954 HydrophobicContact CG2-CB 4.3Å; C937-H954 PolarHBondContact SG-CE1 3.44Å; C937-H954 PolarHBondContact SG-NE2 2.92Å; H950-H954 AromaticContact CD2-NE2 3.9Å; H950-H954 AromaticContact CE1-CD2 3.86Å; H950-H954 AromaticContact CE1-CE1 3.95Å; H950-H954 AromaticContact CE1-NE2 3.13Å; H950-H954 PolarHBondContact CE1-NE2 2.99Å; H950-H954 AromaticContact NE2-CD2 3.72Å; H950-H954 AromaticContact NE2-NE2 2.99Å; H950-H954 PolarHBondContact NE2-NE2 3.1Å; H950-H954 PolarHBondContact O-CD2 3.26Å; H950-H954 PolarHBondContact O-N 3.3Å; F951-H954 WeakPolarHBondContact O-CB 3.23Å; F951-H954 PolarHBondContact O-N 3.22Å; F951-H954 VanDerWaalsContact O-N 3.08Å; Q952-H954 PolarHBondContact O-N 3.32Å; H954-S956 VanDerWaalsContact C-N 3.27Å; H954-S956 PolarHBondContact O-N 2.96Å; H954-Q957 PolarHBondContact O-N 2.97Å; H954-Q957 VanDerWaalsContact O-N 3.11Å; H954-A958 PolarHBondContact O-N 3.04Å
955M62.4Low59.6Low108 Ų108103.3 Ų103.353%0.53254%0.537SS..Hα-helixtrans-64.4-29.8177-64.4-171.273.200113.1F951 Q952F951-M955 HydrophobicContact CD1-CG 4.27Å; F951-M955 HydrophobicContact CD1-SD 3.97Å; F951-M955 HydrophobicContact CE1-CG 3.95Å; F951-M955 HydrophobicContact CE1-SD 3.55Å; F951-M955 VanDerWaalsContact CE1-SD 3.55Å; F951-M955 HydrophobicContact CZ-CG 4.38Å; F951-M955 HydrophobicContact CZ-SD 4.41Å; F951-M955 PolarHBondContact O-N 2.77Å; F951-M955 VanDerWaalsContact O-N 3.15Å; Q952-M955 PolarHBondContact O-N 2.84Å
956S58.5Low57.2Low77 Ų77103.4 Ų103.454%0.53854%0.54SS..Hα-helixtrans-79.3-21.7172.450.90000114.1Q952 S953 H954Q952-S956 PolarHBondContact O-N 3.01Å; Q952-S956 PolarHBondContact O-OG 3.38Å; S953-S956 WeakPolarHBondContact CA-OG 3.31Å; S953-S956 PolarHBondContact O-OG 3.42Å; H954-S956 VanDerWaalsContact C-N 3.27Å; H954-S956 PolarHBondContact O-N 2.96Å
957Q51.3Low56.1Low129 Ų129100.3 Ų100.360%0.60354%0.542SS*.Hα-helixtrans-82.2-39.4175.1-74.8178.3-38.200111.4S953 H954 A959 E960S953-Q957 WeakPolarHBondContact O-CG 3.38Å; S953-Q957 PolarHBondContact O-N 3.19Å; H954-Q957 PolarHBondContact O-N 2.97Å; H954-Q957 VanDerWaalsContact O-N 3.11Å; Q957-A959 PolarHBondContact O-N 2.86Å; Q957-E960 PolarHBondContact O-N 3.43Å
958A44.4Very low53.5Low85 Ų85106.7 Ų106.770%0.70257%0.572SS**THydrogen-bonded Turntrans-66.30.6177.300000115.2H954H954-A958 PolarHBondContact O-N 3.04Å
959A42.1Very low51Low69 Ų69106.6 Ų106.657%0.5758%0.579SS**THydrogen-bonded Turntrans-97.5-18.1176.200000113.7Q957Q957-A959 PolarHBondContact O-N 2.86Å
960E39Very low48.4Very low156 Ų156108.1 Ų108.173%0.72959%0.588SS**THydrogen-bonded Turntrans-106.3-6.1-174.5-63-67.7144.400112.8Q957 S962Q957-E960 PolarHBondContact O-N 3.43Å; E960-S962 PolarHBondContact O-N 2.96Å
961E41.2Very low46Very low180 Ų180112.4 Ų112.484%0.84162%0.619SS**THydrogen-bonded Turntrans-97.642.8-174.9-159.5156.8-149.400113.1
962S36.2Very low44.1Very low106 Ų106115.4 Ų115.474%0.74165%0.645SS**THydrogen-bonded Turntrans-139.417.1172.673.20000116.2E960E960-S962 PolarHBondContact O-N 2.96Å
963T32Very low41.7Very low108 Ų108115.1 Ų115.166%0.66366%0.657SS**SBendtrans-169.6128.6161.740.50000107.3
964N30.1Very low39.5Very low154 Ų154120 Ų12082%0.82468%0.679SS**  cis-151.2169.35.6-81.4-36.1000111.3
965K28.7Very low37.5Very low177 Ų177123.9 Ų123.977%0.7771%0.709SS**  trans-127.1139.4156-98.6-168.2162.3-116.80106.4
966E29Very low36.9Very low148 Ų148123.8 Ų123.869%0.69272%0.717SS**  cis-145.5-169.2-2.4-47.1-167.1124.200107.4
967P47.8Very low35.5Very low111 Ų111125.1 Ų125.172%0.72173%0.726SS**  cis-126.5-167.5-21.328.2-5.4000112.9
968E29.1Very low35.2Very low164 Ų164124.8 Ų124.877%0.76674%0.735SS**  trans78.5133.6158.8-67.9-135.498.600122.8
969M26.9Very low35.3Very low143 Ų143126.1 Ų126.170%0.70474%0.737SS**  trans66.9108143.4-142.164.466.300122.9
970C27Very low35.5Very low101 Ų101127.7 Ų127.768%0.68274%0.741SS**  trans50.7134.6144.3-64.20000123
971P30.6Very low35.1Very low123 Ų123127.9 Ų127.980%0.79975%0.746SS**  trans-77.6159.2150.236.3-33.2000110.8
972P39.4Very low35.1Very low123 Ų123124.7 Ų124.780%0.79974%0.741SS**  -135.1167.8107.238.5-30.9000113.3
973A31.1Very low36Very low78 Ų78125.1 Ų125.165%0.64574%0.741SS**  trans-66.5153.5167.100000111.3
974N30.2Very low36.2Very low151 Ų151125.9 Ų125.981%0.80775%0.748SS**  173.6140.3118.1-92.3-49000115.2
975S31.4Very low36.8Very low110 Ų110124.4 Ų124.477%0.76975%0.747SS**  trans71.5162.5137.9-63.40000122.4
976P49.6Very low37.9Very low107 Ų107121.4 Ų121.470%0.69575%0.746SS**  trans-131.2-176.5-162.140.9-22.4000116
977S29.1Very low38.1Very low105 Ų105121.7 Ų121.773%0.73475%0.751SS**  trans78.8167.5156.9-52.40000117.7
978P45.1Very low38.1Very low122 Ų122122.4 Ų122.479%0.79276%0.756SS**  -128.9-123.4-50.141.7-24000113.3
979P45.5Very low38.2Very low113 Ų113123.4 Ų123.473%0.73476%0.758SS**  trans-126.8-143.4-153.844.4-20.1000112.9
980P46.6Very low38.7Very low101 Ų101124.7 Ų124.766%0.65677%0.765SS**  cis-136.8171.6-27.939.3-21.3000117.2
981L30.7Very low38.8Very low160 Ų160128.4 Ų128.484%0.83877%0.773SS**  trans76.9178.9151.2-67.9160.7000119.8
982P41.7Very low39.2Very low114 Ų114127.8 Ų127.874%0.7477%0.769SS**  -134.7-130.4-102.641.8-14.6000118.5
983P54.8Low38.7Very low114 Ų114129.3 Ų129.374%0.7477%0.769SS**  trans-133.8-179.6-130.543.4-21.7000120.7
984P35.7Very low38.4Very low124 Ų124133.4 Ų133.481%0.80578%0.775SS**  trans-134.2171.1160.326.1-3.7000118
985P42.7Very low39.5Very low124 Ų124131 Ų13181%0.80577%0.768SS**  trans-132.7-141.7-152.248.7-29.6000119.3
986P52.4Low39.2Very low113 Ų113133.4 Ų133.473%0.73477%0.772SS**  -138.8-163.9-13039.4-12.9000120.6
987L32.8Very low38.1Very low154 Ų154133.1 Ų133.181%0.80677%0.773SS**  trans113.7163160.8-67.4169.5000119.5
988P47.8Very low38.9Very low126 Ų126133.5 Ų133.582%0.81877%0.773SS**  cis-132.4-142.315.943.7-22.9000119.4
989K31.3Very low37.9Very low185 Ų185134.2 Ų134.280%0.80478%0.775SS**  trans-132.2173.4-153-46.2172179.3176.60117.6
990I36.8Very low37Very low170 Ų170132.6 Ų132.687%0.87278%0.779SS**  170.8166.3127.1-88160.1000115.5
991Q30Very low36Very low180 Ų180135.8 Ų135.884%0.84179%0.789SS**  trans-146.3154.2-178.8-137-176.316.900109.5
992P39.1Very low35.7Very low109 Ų109132 Ų13271%0.70878%0.776SS**  -168.7173.693.944.8-22.8000121.5
993L28.3Very low35Very low155 Ų155134.4 Ų134.481%0.81278%0.778SS**  trans62.3117.9142.4-72.8165.3000127.6
994E25Very low33.6Very low165 Ų165133.6 Ų133.677%0.77178%0.775SS**  trans56.9-171.9132.6-58.7-67.3118.300120.9
995P54.1Low33.1Very low101 Ų101132.7 Ų132.766%0.65677%0.772SS**  -129.1177.1-114.335.4-12.1000115.7
996D25.1Very low32.2Very low159 Ų159132.3 Ų132.385%0.8577%0.767SS**  trans-179166.3132.5-111.7-30.2000116.1
997S26.6Very low30.9Very low102 Ų102132.3 Ų132.371%0.71377%0.765SS**  trans-112.8177.6158.2-63.50000107.9
998P44.4Very low30.6Very low113 Ų113131.1 Ų131.173%0.73476%0.764SS**  cis-149.7-153.719.439.3-13.9000115.1
999T25Very low29.7Very low136 Ų136131.9 Ų131.983%0.83476%0.757SS**  trans75135.3157.110.80000119.3
1000G27.1Very low29.6Very low79 Ų79130.6 Ų130.681%0.81475%0.751SS**  trans16875.3176.700000114.5
1001L25.7Very low29.2Very low168 Ų168129.3 Ų129.388%0.8875%0.745SS**  trans-61.8159.4162.8-64.2169.1000110.4
1002S23.1Very low29Very low81 Ų81130.6 Ų130.657%0.56675%0.749SS**  cis-169.3-164-9.446.20000108.6
1003E26.6Very low28.5Very low164 Ų164131.2 Ų131.277%0.76675%0.75SS**  trans58.689.6153.3-77139.5-10200120.7
1004S25.2Very low29.1Very low97 Ų97129.5 Ų129.568%0.67875%0.748SS**  33.2148.5110.2650000122.4
1005S25.8Very low29.1Very low106 Ų106130.3 Ų130.374%0.74175%0.752SS**  trans79.9150.3154.489.70000115.9
1006T24.2Very low28.2Very low115 Ų115133.5 Ų133.571%0.70676%0.758SS**  cis-159.6148.8-209.50000109.3
1007T25.8Very low28.3Very low113 Ų113131.7 Ų131.769%0.69376%0.758SS**  trans44.9140.7149.357.20000122.4
1008T26.4Very low28.7Very low129 Ų129134.3 Ų134.379%0.79176%0.764SS**  trans67.2152154.546.80000117.3
1009E28.2Very low28.3Very low142 Ų142135.7 Ų135.766%0.66477%0.771SS**  cis-145.5167.8-1.4-134.4-17415300113.8
1010K30.2Very low28.8Very low158 Ų158136.6 Ų136.669%0.68777%0.77SS**  trans4.4136.1160.3-74.1167.4-170.5142.40122.3
1011L27.1Very low28.8Very low143 Ų143141.8 Ų141.875%0.74977%0.77SS**  trans65.4111.6133.4-63.8168.9000120.2
1012F26.1Very low29.4Very low208 Ų208143.7 Ų143.791%0.91277%0.767SS**  trans-150162.6130.9-106.3-76.6000110.6
1013V28.8Very low29.9Very low122 Ų122148.9 Ų148.974%0.73978%0.782SS**  trans-149.1154.9-172167.40000106.6
1014P40.7Very low30.1Very low118 Ų118145.4 Ų145.477%0.76678%0.781SS**  cis-116.8-167.7-6.540-25.5000112.3
1015Q25.9Very low30.6Very low182 Ų182146.3 Ų146.385%0.8579%0.785SS**  -177.8159.2114.2-168.8155.57.700111.1
1016E33.7Very low31.1Very low169 Ų169146.8 Ų146.879%0.7979%0.785SS**  trans-84.8156.4-178.1-54.5147.2131.500113.1
1017S28.5Very low32Very low121 Ų121148.8 Ų148.885%0.84679%0.791SS**  172.3159.5129.935.50000112.8
1018D35.3Very low32.4Very low156 Ų156148.7 Ų148.783%0.83480%0.795SS**  trans-64.6151179.7-70.8-74.8000114.2
1019T34.5Very low33.1Very low143 Ų143145.5 Ų145.588%0.87778%0.781SS**  trans-152.2130.7138.11.10000112
1020L35.6Very low33.9Very low155 Ų155145.1 Ų145.181%0.81278%0.783SS**  trans-71140.1168.2-62.5158.4000109.5
1021F28Very low34.4Very low188 Ų188143.3 Ų143.383%0.82579%0.785SS**  179171.8112.1-111.5-92000113.4
1022Y37.1Very low35.1Very low207 Ų207144.9 Ų144.981%0.81279%0.786SS**  trans-70.7137.9-173.3-81.9-111.9000114.8
1023H33.9Very low36.4Very low191 Ų191144.7 Ų144.788%0.88479%0.785SS**  trans-121.5115.6151.2-80.7-66.8000111.3
1024A31Very low37.3Very low90 Ų90146.2 Ų146.274%0.74478%0.777SS**PPolyproline II helixtrans-86.9133.6178.600000111.7
1025P36.5Very low38.4Very low117 Ų117147.5 Ų147.576%0.7677%0.773SS**PPolyproline II helixtrans-64147.6174.2-24.635.3000113.6
1026P36.1Very low40.9Very low116 Ų116142.9 Ų142.975%0.75375%0.748SS**PPolyproline II helixtrans-75.3156.3-166.928.5-35.9000115.7S1028P1026-S1028 PolarHBondContact O-N 2.92Å
1027L42.7Very low43.3Very low157 Ų157139.6 Ų139.682%0.82273%0.734SS**SBendtrans-78.671.6-168.6-61.5171.2000114.4I1030L1027-I1030 HydrophobicContact CD2-CD1 3.99Å
1028S35Very low46.1Very low110 Ų110133.8 Ų133.877%0.76969%0.694SS**  trans-116.8-4.2169.363.60000114.7P1026 I1030P1026-S1028 PolarHBondContact O-N 2.92Å; S1028-I1030 PolarHBondContact O-N 2.89Å
1029A40.4Very low48.3Very low62 Ų62135 Ų13551%0.51269%0.691SS.*  trans-84.2-1.8-176.200000115.6T1031A1029-T1031 PolarHBondContact O-N 3.32Å
1030I45.2Very low50.5Low135 Ų135133.8 Ų133.869%0.69268%0.679SS**THydrogen-bonded Turntrans-93.669-166.8-47.9-177.8000112.4L1027 S1028L1027-I1030 HydrophobicContact CD2-CD1 3.99Å; S1028-I1030 PolarHBondContact O-N 2.89Å
1031T40.7Very low52.9Low120 Ų120128.7 Ų128.774%0.73666%0.656SS**THydrogen-bonded Turntrans-141.7-4.7166.239.90000115.8A1029A1029-T1031 PolarHBondContact O-N 3.32Å
1032F41.8Very low55.4Low176 Ų176125.8 Ų125.877%0.77265%0.645SS**SBendtrans-135.6128.7173.5-71.2-81.7000111.7R1034F1032-R1034 VanDerWaalsContact C-N 3.34Å; F1032-R1034 PolarHBondContact O-N 2.99Å
1033K52.9Low57.6Low204 Ų204123.7 Ų123.789%0.88764%0.635SS**  trans-67.789.7170.8-71.7-169.3175.6-171.30109.8Q1035K1033-Q1035 PolarHBondContact O-N 3.35Å
1034R47Very low60Low154 Ų154117.2 Ų117.258%0.58161%0.609SS**  trans-72.6113.2169.7-58178.2-172.5-166.69.1107.3F1032 T1044F1032-R1034 VanDerWaalsContact C-N 3.34Å; F1032-R1034 PolarHBondContact O-N 2.99Å; R1034-T1044 WeakPolarHBondContact CD-OG1 3.41Å; R1034-T1044 PolarHBondContact NH1-OG1 2.89Å
1035Q65.3Low62.5Low144 Ų144115 Ų11567%0.67358%0.583SS**  trans-87.6-15.2-168.1-70.9179.1-51.700114.2K1033K1033-Q1035 PolarHBondContact O-N 3.35Å
1036Y77.4Confident64.3Low85 Ų85118.7 Ų118.733%0.33359%0.587SS.*EExtended strand (participates in β ladder)trans-140.2134.8-171.4-55.8-74.4000109.8T1044 F1045 A1048 L1051Y1036-T1044 CarbonylContact O-C 3.6Å; Y1036-T1044 WeakPolarHBondContact O-CA 3.19Å; Y1036-F1045 PolarHBondContact O-N 2.98Å; Y1036-A1048 HydrophobicContact CD1-CB 3.94Å; Y1036-A1048 VanDerWaalsContact CD2-N 3.28Å; Y1036-A1048 HydrophobicContact CE1-CB 3.62Å; Y1036-A1048 HydrophobicContact CE2-CB 4.31Å; Y1036-A1048 VanDerWaalsContact CE2-N 3.34Å; Y1036-A1048 HydrophobicContact CG-CB 4.42Å; Y1036-L1051 HydrophobicContact CD1-CD2 4.4Å
1037M85.2Confident66.4Low100 Ų100116.6 Ų116.649%0.49357%0.572SS.*EExtended strand (participates in β ladder)trans-142.9132.8-178.9-178.1175.269.600109.7H1042 R1043 T1044M1037-H1042 HydrophobicContact SD-CB 4.39Å; M1037-R1043 WeakPolarHBondContact CA-O 3.41Å; M1037-T1044 HydrophobicContact CB-CG2 4.23Å; M1037-T1044 HydrophobicContact CG-CG2 3.99Å; M1037-T1044 HydrophobicContact SD-CG2 4.2Å
1038C87.1Confident68.1Low0 Ų0111.3 Ų111.30%055%0.551CS.*  trans-71.2129177.5179.40000110.6L1040 H1042 R1043 F1045 L1051 E1055C1038-L1040 VanDerWaalsContact C-N 3.28Å; C1038-L1040 PolarHBondContact O-N 3.13Å; C1038-L1040 PolarHBondContact SG-N 3.44Å; C1038-H1042 WeakPolarHBondContact O-CA 3.44Å; C1038-H1042 PolarHBondContact O-N 3.21Å; C1038-R1043 PolarHBondContact N-O 3.47Å; C1038-F1045 HydrophobicContact CB-CE2 4.21Å; C1038-L1051 VanDerWaalsContact CA-CD1 3.41Å; C1038-L1051 HydrophobicContact CB-CD1 3.69Å; C1038-E1055 HydrophobicContact CB-CG 4.47Å
1039K81.6Confident70.4Confident180 Ų180112.9 Ų112.978%0.78354%0.544SS*.THydrogen-bonded Turntrans-71.5-21.8179.6-66-176.1-179.9179.10113.5
1040L80.1Confident72.4Confident119 Ų119111.7 Ų111.762%0.62353%0.532SS*.THydrogen-bonded Turntrans-89.6-29-173.4-58.9174.6000113.7C1038 H1058C1038-L1040 VanDerWaalsContact C-N 3.28Å; C1038-L1040 PolarHBondContact O-N 3.13Å; C1038-L1040 PolarHBondContact SG-N 3.44Å; L1040-H1058 HydrophobicContact CD1-CB 3.47Å; L1040-H1058 VanDerWaalsContact CD1-CB 3.47Å
1041C86.1Confident74.6Confident47 Ų47106.3 Ų106.332%0.31851%0.505SS..THydrogen-bonded Turntrans-141.514.5179.573.50000114.8R1043 H1054 H1058C1041-R1043 PolarHBondContact O-N 3.44Å; C1041-H1054 PolarHBondContact SG-NE2 3.26Å; C1041-H1058 VanDerWaalsContact SG-CE1 3.57Å; C1041-H1058 PolarHBondContact SG-NE2 2.96Å
1042H79.9Confident76.8Confident128 Ų128105.8 Ų105.859%0.59349%0.489SS*.  trans55.311176-58.7-73.1000116.9M1037 C1038 T1044M1037-H1042 HydrophobicContact SD-CB 4.39Å; C1038-H1042 WeakPolarHBondContact O-CA 3.44Å; C1038-H1042 PolarHBondContact O-N 3.21Å; H1042-T1044 PolarHBondContact O-N 3.35Å
1043R83.3Confident79Confident163 Ų163100.2 Ų100.262%0.61547%0.472SS*.  trans-63132.7171.7-73.2-179.8176.8-1770.8110.2M1037 C1038 C1041 F1045M1037-R1043 WeakPolarHBondContact CA-O 3.41Å; C1038-R1043 PolarHBondContact N-O 3.47Å; C1041-R1043 PolarHBondContact O-N 3.44Å; R1043-F1045 HydrophobicContact CB-CE2 3.57Å; R1043-F1045 HydrophobicContact CB-CZ 3.81Å; R1043-F1045 VanDerWaalsContact O-CD2 3.26Å; R1043-F1045 WeakPolarHBondContact O-CD2 3.39Å; R1043-F1045 WeakPolarHBondContact O-CE2 3.34Å
1044T84.3Confident80.7Confident55 Ų5591.6 Ų91.634%0.33744%0.435SS..EExtended strand (participates in β ladder)trans-102.8132.3-175.857.50000112.3R1034 Y1036 M1037 H1042R1034-T1044 WeakPolarHBondContact CD-OG1 3.41Å; R1034-T1044 PolarHBondContact NH1-OG1 2.89Å; Y1036-T1044 CarbonylContact O-C 3.6Å; Y1036-T1044 WeakPolarHBondContact O-CA 3.19Å; M1037-T1044 HydrophobicContact CB-CG2 4.23Å; M1037-T1044 HydrophobicContact CG-CG2 3.99Å; M1037-T1044 HydrophobicContact SD-CG2 4.2Å; H1042-T1044 PolarHBondContact O-N 3.35Å
1045F83.8Confident82.6Confident43 Ų4386.8 Ų86.819%0.18942%0.419CS..EExtended strand (participates in β ladder)trans-118.2153.2-170.6-67.2-84.3000112.6Y1036 C1038 R1043 S1050 L1051 H1054Y1036-F1045 PolarHBondContact O-N 2.98Å; C1038-F1045 HydrophobicContact CB-CE2 4.21Å; R1043-F1045 HydrophobicContact CB-CE2 3.57Å; R1043-F1045 HydrophobicContact CB-CZ 3.81Å; R1043-F1045 VanDerWaalsContact O-CD2 3.26Å; R1043-F1045 WeakPolarHBondContact O-CD2 3.39Å; R1043-F1045 WeakPolarHBondContact O-CE2 3.34Å; F1045-S1050 WeakPolarHBondContact CD1-O 3.39Å; F1045-S1050 WeakPolarHBondContact CE1-O 3.25Å; F1045-L1051 HydrophobicContact CB-CB 4.06Å; F1045-L1051 HydrophobicContact CD2-CB 4.16Å; F1045-L1051 HydrophobicContact CD2-CD1 3.94Å; F1045-L1051 HydrophobicContact CE2-CD1 4.39Å; F1045-L1051 HydrophobicContact CG-CB 4.24Å; F1045-H1054 HydrophobicContact CE1-CB 4.01Å; F1045-H1054 HydrophobicContact CE2-CB 4.17Å; F1045-H1054 AromaticContact CE2-CD2 3.34Å; F1045-H1054 WeakPolarHBondContact CE2-CD2 3.49Å; F1045-H1054 AromaticContact CE2-CG 3.97Å; F1045-H1054 HydrophobicContact CZ-CB 3.63Å; F1045-H1054 AromaticContact CZ-CD2 3.21Å; F1045-H1054 WeakPolarHBondContact CZ-CD2 3.25Å; F1045-H1054 AromaticContact CZ-CG 3.44Å; F1045-H1054 VanDerWaalsContact CZ-CG 3.44Å
1046K74.3Confident83.3Confident195 Ų19584.1 Ų84.185%0.84841%0.406SS*.SBendtrans-86.4-13.1-177.6-68.6179.8-179.4173.20113.3
1047T81.5Confident83.4Confident72 Ų7284.3 Ų84.344%0.44242%0.416SS..SBendtrans-146.6151.4177.763.10000110.9F1049 S1050 L1051T1047-F1049 PolarHBondContact O-N 3.46Å; T1047-S1050 PolarHBondContact N-OG 3.3Å; T1047-S1050 PolarHBondContact O-N 2.93Å; T1047-S1050 VanDerWaalsContact O-N 3.08Å; T1047-S1050 PolarHBondContact O-OG 3.4Å; T1047-S1050 WeakPolarHBondContact OG1-CB 3.25Å; T1047-S1050 PolarHBondContact OG1-N 3.31Å; T1047-S1050 VanDerWaalsContact OG1-N 3.16Å; T1047-S1050 PolarHBondContact OG1-OG 2.79Å; T1047-L1051 PolarHBondContact O-N 3.25Å; T1047-L1051 VanDerWaalsContact O-N 3.09Å
1048A78.3Confident83Confident45 Ų4583.4 Ų83.437%0.37241%0.411SS..Hα-helixtrans-55-38.3174.100000112.3Y1036 S1050 L1051 W1052Y1036-A1048 HydrophobicContact CD1-CB 3.94Å; Y1036-A1048 VanDerWaalsContact CD2-N 3.28Å; Y1036-A1048 HydrophobicContact CE1-CB 3.62Å; Y1036-A1048 HydrophobicContact CE2-CB 4.31Å; Y1036-A1048 VanDerWaalsContact CE2-N 3.34Å; Y1036-A1048 HydrophobicContact CG-CB 4.42Å; A1048-S1050 PolarHBondContact O-N 2.91Å; A1048-L1051 WeakPolarHBondContact O-CB 3.45Å; A1048-L1051 PolarHBondContact O-N 3.15Å; A1048-W1052 WeakPolarHBondContact O-CB 3.48Å; A1048-W1052 PolarHBondContact O-N 3.26Å
1049F82Confident81.5Confident143 Ų14391.6 Ų91.663%0.62746%0.455SS*.Hα-helixtrans-65.9-36.1177.6-173-95.7000113.2T1047 W1052 S1053T1047-F1049 PolarHBondContact O-N 3.46Å; F1049-W1052 HydrophobicContact CD2-CE3 4.24Å; F1049-W1052 HydrophobicContact CE2-CE3 4.05Å; F1049-W1052 HydrophobicContact CE2-CZ3 4.02Å; F1049-S1053 WeakPolarHBondContact O-CB 3.48Å; F1049-S1053 PolarHBondContact O-N 3.15Å
1050S83.6Confident81.5Confident37 Ų3787.2 Ų87.226%0.25944%0.439SS..Hα-helixtrans-77-23.9176.3530000113F1045 T1047 A1048 H1054F1045-S1050 WeakPolarHBondContact CD1-O 3.39Å; F1045-S1050 WeakPolarHBondContact CE1-O 3.25Å; T1047-S1050 PolarHBondContact N-OG 3.3Å; T1047-S1050 PolarHBondContact O-N 2.93Å; T1047-S1050 VanDerWaalsContact O-N 3.08Å; T1047-S1050 PolarHBondContact O-OG 3.4Å; T1047-S1050 WeakPolarHBondContact OG1-CB 3.25Å; T1047-S1050 PolarHBondContact OG1-N 3.31Å; T1047-S1050 VanDerWaalsContact OG1-N 3.16Å; T1047-S1050 PolarHBondContact OG1-OG 2.79Å; A1048-S1050 PolarHBondContact O-N 2.91Å; S1050-H1054 WeakPolarHBondContact O-CB 3.43Å
1051L90.1Very high81.6Confident22 Ų2285.5 Ų85.512%0.11543%0.429CS..Hα-helixtrans-67.9-58.4164.3168.860.5000110.9Y1036 C1038 F1045 T1047 A1048 S1053 H1054 E1055Y1036-L1051 HydrophobicContact CD1-CD2 4.4Å; C1038-L1051 VanDerWaalsContact CA-CD1 3.41Å; C1038-L1051 HydrophobicContact CB-CD1 3.69Å; F1045-L1051 HydrophobicContact CB-CB 4.06Å; F1045-L1051 HydrophobicContact CD2-CB 4.16Å; F1045-L1051 HydrophobicContact CD2-CD1 3.94Å; F1045-L1051 HydrophobicContact CE2-CD1 4.39Å; F1045-L1051 HydrophobicContact CG-CB 4.24Å; T1047-L1051 PolarHBondContact O-N 3.25Å; T1047-L1051 VanDerWaalsContact O-N 3.09Å; A1048-L1051 WeakPolarHBondContact O-CB 3.45Å; A1048-L1051 PolarHBondContact O-N 3.15Å; L1051-S1053 VanDerWaalsContact C-N 3.34Å; L1051-S1053 PolarHBondContact O-N 3.05Å; L1051-H1054 CarbonylContact O-C 3.58Å; L1051-H1054 WeakPolarHBondContact O-CA 3.27Å; L1051-H1054 WeakPolarHBondContact O-CB 3.43Å; L1051-H1054 PolarHBondContact O-N 3.37Å; L1051-E1055 VanDerWaalsContact CD1-CD 3.49Å; L1051-E1055 HydrophobicContact CD1-CG 3.95Å; L1051-E1055 WeakPolarHBondContact CD1-OE1 3.36Å; L1051-E1055 PolarHBondContact O-N 3.21Å
1052W88.1Confident81.3Confident110 Ų11087.7 Ų87.742%0.41744%0.435SS..Hα-helixtrans-57.1-45.5-176.3176.679.2000112.1A1048 F1049 H1054 E1055 Q1056A1048-W1052 WeakPolarHBondContact O-CB 3.48Å; A1048-W1052 PolarHBondContact O-N 3.26Å; F1049-W1052 HydrophobicContact CD2-CE3 4.24Å; F1049-W1052 HydrophobicContact CE2-CE3 4.05Å; F1049-W1052 HydrophobicContact CE2-CZ3 4.02Å; W1052-H1054 PolarHBondContact O-N 3.49Å; W1052-H1054 VanDerWaalsContact O-N 3.16Å; W1052-E1055 PolarHBondContact O-N 3.47Å; W1052-E1055 VanDerWaalsContact O-N 3.1Å; W1052-Q1056 HydrophobicContact CD2-CG 4.25Å; W1052-Q1056 HydrophobicContact CE3-CG 4.5Å; W1052-Q1056 HydrophobicContact CH2-CG 4.21Å; W1052-Q1056 HydrophobicContact CZ2-CG 3.94Å; W1052-Q1056 HydrophobicContact CZ3-CG 4.48Å; W1052-Q1056 WeakPolarHBondContact O-CG 3.12Å; W1052-Q1056 PolarHBondContact O-N 2.8Å
1053S87.3Confident81.4Confident58 Ų5885.3 Ų85.341%0.40643%0.426SS..Hα-helixtrans-64.8-14.4175.6-175.80000114.2F1049 L1051F1049-S1053 WeakPolarHBondContact O-CB 3.48Å; F1049-S1053 PolarHBondContact O-N 3.15Å; L1051-S1053 VanDerWaalsContact C-N 3.34Å; L1051-S1053 PolarHBondContact O-N 3.05Å
1054H88.3Confident81.3Confident24 Ų2480.4 Ų80.411%0.11141%0.414CS..Hα-helixtrans-97.8-29171.617353000112C1041 F1045 S1050 L1051 W1052 Q1056 T1057 H1058C1041-H1054 PolarHBondContact SG-NE2 3.26Å; F1045-H1054 HydrophobicContact CE1-CB 4.01Å; F1045-H1054 HydrophobicContact CE2-CB 4.17Å; F1045-H1054 AromaticContact CE2-CD2 3.34Å; F1045-H1054 WeakPolarHBondContact CE2-CD2 3.49Å; F1045-H1054 AromaticContact CE2-CG 3.97Å; F1045-H1054 HydrophobicContact CZ-CB 3.63Å; F1045-H1054 AromaticContact CZ-CD2 3.21Å; F1045-H1054 WeakPolarHBondContact CZ-CD2 3.25Å; F1045-H1054 AromaticContact CZ-CG 3.44Å; F1045-H1054 VanDerWaalsContact CZ-CG 3.44Å; S1050-H1054 WeakPolarHBondContact O-CB 3.43Å; L1051-H1054 CarbonylContact O-C 3.58Å; L1051-H1054 WeakPolarHBondContact O-CA 3.27Å; L1051-H1054 WeakPolarHBondContact O-CB 3.43Å; L1051-H1054 PolarHBondContact O-N 3.37Å; W1052-H1054 PolarHBondContact O-N 3.49Å; W1052-H1054 VanDerWaalsContact O-N 3.16Å; H1054-Q1056 PolarHBondContact O-N 3.28Å; H1054-T1057 PolarHBondContact ND1-OG1 2.87Å; H1054-T1057 WeakPolarHBondContact O-CA 3.33Å; H1054-T1057 PolarHBondContact O-N 3.43Å; H1054-T1057 PolarHBondContact O-OG1 3.24Å; H1054-H1058 AromaticContact CD2-NE2 3.84Å; H1054-H1058 AromaticContact CE1-CD2 3.94Å; H1054-H1058 AromaticContact CE1-CE1 3.97Å; H1054-H1058 AromaticContact CE1-NE2 3.15Å; H1054-H1058 PolarHBondContact CE1-NE2 2.67Å; H1054-H1058 AromaticContact NE2-CD2 3.95Å; H1054-H1058 AromaticContact NE2-NE2 3.04Å; H1054-H1058 PolarHBondContact NE2-NE2 2.85Å; H1054-H1058 PolarHBondContact O-CD2 3.35Å; H1054-H1058 VanDerWaalsContact O-CD2 3.24Å
1055E87.9Confident81.1Confident53 Ų5382.1 Ų82.125%0.24842%0.419CS..Hα-helixtrans-64.8-32.5167.6-71.4172.5152.400110.4C1038 L1051 W1052 T1057 H1058 N1059C1038-E1055 HydrophobicContact CB-CG 4.47Å; L1051-E1055 VanDerWaalsContact CD1-CD 3.49Å; L1051-E1055 HydrophobicContact CD1-CG 3.95Å; L1051-E1055 WeakPolarHBondContact CD1-OE1 3.36Å; L1051-E1055 PolarHBondContact O-N 3.21Å; W1052-E1055 PolarHBondContact O-N 3.47Å; W1052-E1055 VanDerWaalsContact O-N 3.1Å; E1055-T1057 PolarHBondContact O-N 3.08Å; E1055-H1058 PolarHBondContact O-N 3.24Å; E1055-H1058 VanDerWaalsContact O-N 3.14Å; E1055-N1059 PolarHBondContact O-N 2.96Å
1056Q79.9Confident80.9Confident87 Ų8784.9 Ų84.941%0.40744%0.435SS..THydrogen-bonded Turntrans-71.216.5163.9-52.6-41.5-78.200114.6W1052 H1054W1052-Q1056 HydrophobicContact CD2-CG 4.25Å; W1052-Q1056 HydrophobicContact CE3-CG 4.5Å; W1052-Q1056 HydrophobicContact CH2-CG 4.21Å; W1052-Q1056 HydrophobicContact CZ2-CG 3.94Å; W1052-Q1056 HydrophobicContact CZ3-CG 4.48Å; W1052-Q1056 WeakPolarHBondContact O-CG 3.12Å; W1052-Q1056 PolarHBondContact O-N 2.8Å; H1054-Q1056 PolarHBondContact O-N 3.28Å
1057T78.6Confident81.4Confident89 Ų8976.5 Ų76.555%0.54640%0.404SS..THydrogen-bonded Turntrans-124.510.3167.6620000112.8H1054 E1055H1054-T1057 PolarHBondContact ND1-OG1 2.87Å; H1054-T1057 WeakPolarHBondContact O-CA 3.33Å; H1054-T1057 PolarHBondContact O-N 3.43Å; H1054-T1057 PolarHBondContact O-OG1 3.24Å; E1055-T1057 PolarHBondContact O-N 3.08Å
1058H77Confident81.4Confident81 Ų8176.8 Ų76.838%0.37540%0.401SS..THydrogen-bonded Turntrans-111.2-19.4165-62.7-86.1000112.1L1040 C1041 H1054 E1055L1040-H1058 HydrophobicContact CD1-CB 3.47Å; L1040-H1058 VanDerWaalsContact CD1-CB 3.47Å; C1041-H1058 VanDerWaalsContact SG-CE1 3.57Å; C1041-H1058 PolarHBondContact SG-NE2 2.96Å; H1054-H1058 AromaticContact CD2-NE2 3.84Å; H1054-H1058 AromaticContact CE1-CD2 3.94Å; H1054-H1058 AromaticContact CE1-CE1 3.97Å; H1054-H1058 AromaticContact CE1-NE2 3.15Å; H1054-H1058 PolarHBondContact CE1-NE2 2.67Å; H1054-H1058 AromaticContact NE2-CD2 3.95Å; H1054-H1058 AromaticContact NE2-NE2 3.04Å; H1054-H1058 PolarHBondContact NE2-NE2 2.85Å; H1054-H1058 PolarHBondContact O-CD2 3.35Å; H1054-H1058 VanDerWaalsContact O-CD2 3.24Å; E1055-H1058 PolarHBondContact O-N 3.24Å; E1055-H1058 VanDerWaalsContact O-N 3.14Å
1059N55.6Low81.7Confident173 Ų17379.7 Ų79.793%0.92540%0.403SS*.  trans-800151.3-65.5-12.5000109.7E1055E1055-N1059 PolarHBondContact O-N 2.96Å

Retrieved 1,059 of 1,059 residues in 127.7 ms (Link to these results)

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