G4VDI6_SCHMA Loading...

WD40 repeat-containing protein SMU1

AlphaFold DB , UniProt , Accession G4VDI6, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 514 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
1M37.7Very low66.7Low234 Ų234108.8 Ų108.8100%1.15360%0.601SS**  0103.80-76.7-172.6-110.600106.9I3M1-I3 PolarHBondContact O-N 3.04Å
2A43.4Very low67.8Low100 Ų100103.9 Ų103.983%0.82657%0.566SS**  trans-68.5109.7167.900000105.9E4A2-E4 PolarHBondContact O-N 3.09Å
3I53.5Low68.9Low143 Ų14398.2 Ų98.273%0.73353%0.534SS*.  trans-73.7105.3170.8-60.8169.4000104.1M1 I5M1-I3 PolarHBondContact O-N 3.04Å; I3-I5 VanDerWaalsContact C-N 3.31Å; I3-I5 HydrophobicContact CG2-CG1 3.9Å; I3-I5 PolarHBondContact O-N 2.93Å
4E54.7Low69.9Low187 Ų18795.3 Ų95.387%0.87452%0.517SS*.  trans-6796.7169.3-71.5-177171.100106.9A2A2-E4 PolarHBondContact O-N 3.09Å
5I67.5Low70.8Confident119 Ų11988.9 Ų88.961%0.6148%0.483SS*.  trans-82.4118.7171.8-57.3174.5000105.9I3 S7 V10I3-I5 VanDerWaalsContact C-N 3.31Å; I3-I5 HydrophobicContact CG2-CG1 3.9Å; I3-I5 PolarHBondContact O-N 2.93Å; I5-S7 PolarHBondContact O-N 2.7Å; I5-V10 HydrophobicContact CG2-CG2 3.56Å
6E76.9Confident71.4Confident129 Ų12984.7 Ų84.760%0.60346%0.459SS*.  trans-59.3129.1174-68.8-171.4178.500109.6A8 D9 V10E6-A8 PolarHBondContact O-N 3.07Å; E6-A8 VanDerWaalsContact O-N 3.13Å; E6-D9 PolarHBondContact O-N 3.05Å; E6-V10 PolarHBondContact O-N 3.41Å
7S78.6Confident72.1Confident96 Ų9681.7 Ų81.767%0.67144%0.44SS*.Hα-helixtrans-56.4-31.8178.751.10000111.8I5 D9 V10 V11I5-S7 PolarHBondContact O-N 2.7Å; S7-D9 VanDerWaalsContact C-N 3.34Å; S7-D9 PolarHBondContact O-N 3.41Å; S7-V10 PolarHBondContact O-N 3.33Å; S7-V11 WeakPolarHBondContact O-CG2 3.42Å; S7-V11 PolarHBondContact O-N 2.81Å
8A79.9Confident72.7Confident21 Ų2179.7 Ų79.717%0.17443%0.427CS..Hα-helixtrans-61.6-38.8177.700000113.1E6 V11 R12 I36E6-A8 PolarHBondContact O-N 3.07Å; E6-A8 VanDerWaalsContact O-N 3.13Å; A8-V11 PolarHBondContact O-N 3.1Å; A8-R12 VanDerWaalsContact O-CG 3.27Å; A8-R12 WeakPolarHBondContact O-CG 3.39Å; A8-R12 PolarHBondContact O-N 3.45Å; A8-I36 HydrophobicContact CB-CD1 4.07Å
9D77.9Confident73.1Confident78 Ų7880.6 Ų80.642%0.41743%0.426SS..Hα-helixtrans-71-35.5179.4-74.5-16.4000112.1E6 S7 R12 L13E6-D9 PolarHBondContact O-N 3.05Å; S7-D9 VanDerWaalsContact C-N 3.34Å; S7-D9 PolarHBondContact O-N 3.41Å; D9-R12 IonicContact OD1-CZ 3.39Å; D9-R12 IonicContact OD1-NH1 2.72Å; D9-R12 PolarHBondContact OD1-NH1 3.35Å; D9-L13 WeakPolarHBondContact O-CB 3.41Å; D9-L13 PolarHBondContact O-N 2.91Å
10V80.1Confident73.5Confident65 Ų6579.7 Ų79.739%0.39442%0.419SS..Hα-helixtrans-64.3-45174.1-1760000110.4I5 E6 S7 L13 I14I5-V10 HydrophobicContact CG2-CG2 3.56Å; E6-V10 PolarHBondContact O-N 3.41Å; S7-V10 PolarHBondContact O-N 3.33Å; V10-L13 PolarHBondContact O-N 2.96Å; V10-I14 HydrophobicContact CG1-CD1 4.07Å; V10-I14 WeakPolarHBondContact O-CG1 3.48Å; V10-I14 PolarHBondContact O-N 3.23Å
11V83.4Confident73.9Confident25 Ų2577.8 Ų77.815%0.15241%0.412CS..Hα-helixtrans-61.1-48.5177.6172.60000110.8S7 A8 L13 I14 E15 L30 T34 I36S7-V11 WeakPolarHBondContact O-CG2 3.42Å; S7-V11 PolarHBondContact O-N 2.81Å; A8-V11 PolarHBondContact O-N 3.1Å; V11-L13 VanDerWaalsContact C-N 3.26Å; V11-L13 PolarHBondContact O-N 3.5Å; V11-I14 WeakPolarHBondContact O-CB 3.48Å; V11-I14 PolarHBondContact O-N 3.09Å; V11-I14 VanDerWaalsContact O-N 3.09Å; V11-E15 HydrophobicContact CG1-CG 4.44Å; V11-E15 WeakPolarHBondContact CG1-OE1 3.32Å; V11-E15 PolarHBondContact O-N 3.36Å; V11-L30 HydrophobicContact CG1-CD2 4.44Å; V11-L30 HydrophobicContact CG1-CG 4.44Å; V11-T34 HydrophobicContact CG1-CG2 3.93Å; V11-T34 HydrophobicContact CG2-CG2 4.29Å; V11-I36 HydrophobicContact CB-CD1 4.02Å; V11-I36 HydrophobicContact CG1-CB 4.2Å; V11-I36 HydrophobicContact CG1-CD1 4.01Å; V11-I36 HydrophobicContact CG1-CG2 4.37Å; V11-I36 HydrophobicContact CG2-CD1 4.21Å
12R80.8Confident75.9Confident50 Ų5073 Ų7319%0.18939%0.391CS..Hα-helixtrans-58.3-38.2176.6-70.9168.7-171.9147.4-3.1112.5A8 D9 E15 Q16 I36 L38 N154 V156A8-R12 VanDerWaalsContact O-CG 3.27Å; A8-R12 WeakPolarHBondContact O-CG 3.39Å; A8-R12 PolarHBondContact O-N 3.45Å; D9-R12 IonicContact OD1-CZ 3.39Å; D9-R12 IonicContact OD1-NH1 2.72Å; D9-R12 PolarHBondContact OD1-NH1 3.35Å; R12-E15 PolarHBondContact O-N 3.23Å; R12-Q16 WeakPolarHBondContact O-CB 3.42Å; R12-Q16 PolarHBondContact O-N 2.96Å; R12-I36 HydrophobicContact CG-CG2 3.91Å; R12-L38 HydrophobicContact CB-CD1 4.49Å; R12-L38 WeakPolarHBondContact O-CD1 3.47Å; R12-N154 VanDerWaalsContact CZ-ND2 3.34Å; R12-N154 PolarHBondContact NE-ND2 3.15Å; R12-V156 HydrophobicContact CB-CG2 4.26Å
13L81.4Confident77.8Confident29 Ų2972 Ų7215%0.15237%0.371CS..Hα-helixtrans-70.4-32.8179-172.6122000112.2D9 V10 V11 Y17 R160 L161 L164D9-L13 WeakPolarHBondContact O-CB 3.41Å; D9-L13 PolarHBondContact O-N 2.91Å; V10-L13 PolarHBondContact O-N 2.96Å; V11-L13 VanDerWaalsContact C-N 3.26Å; V11-L13 PolarHBondContact O-N 3.5Å; L13-Y17 PolarHBondContact O-N 3.2Å; L13-R160 HydrophobicContact CD1-CB 3.91Å; L13-R160 HydrophobicContact CD1-CG 3.59Å; L13-L161 HydrophobicContact CD2-CB 3.5Å; L13-L161 HydrophobicContact CD2-CD1 3.31Å; L13-L161 HydrophobicContact CD2-CG 3.88Å; L13-L161 HydrophobicContact CG-CB 3.92Å; L13-L164 HydrophobicContact CD1-CD1 4Å
14I82.9Confident79.2Confident58 Ų5870.4 Ų70.430%0.29736%0.364SS..Hα-helixtrans-71.4-43.2170.8-65.8165.7000110.9V10 V11 Q16 Y17 F18 L30V10-I14 HydrophobicContact CG1-CD1 4.07Å; V10-I14 WeakPolarHBondContact O-CG1 3.48Å; V10-I14 PolarHBondContact O-N 3.23Å; V11-I14 WeakPolarHBondContact O-CB 3.48Å; V11-I14 PolarHBondContact O-N 3.09Å; V11-I14 VanDerWaalsContact O-N 3.09Å; I14-Q16 VanDerWaalsContact C-N 3.33Å; I14-Q16 PolarHBondContact O-N 2.91Å; I14-Y17 WeakPolarHBondContact O-CA 3.47Å; I14-Y17 WeakPolarHBondContact O-CB 3.48Å; I14-Y17 PolarHBondContact O-N 2.96Å; I14-Y17 VanDerWaalsContact O-N 3.12Å; I14-F18 HydrophobicContact CG2-CD2 4.09Å; I14-F18 HydrophobicContact CG2-CE1 4.33Å; I14-F18 HydrophobicContact CG2-CE2 3.63Å; I14-F18 HydrophobicContact CG2-CZ 3.76Å; I14-F18 PolarHBondContact O-N 2.77Å; I14-L30 HydrophobicContact CB-CD2 4.26Å; I14-L30 HydrophobicContact CG2-CD2 3.7Å
15E83.4Confident80.6Confident0 Ų069.8 Ų69.80%036%0.358CS..Hα-helixtrans-59.7-44.6175.7-76.8-177.9-153.700111.3V11 R12 Y17 F18 K19 L27 L30 Q31 L38V11-E15 HydrophobicContact CG1-CG 4.44Å; V11-E15 WeakPolarHBondContact CG1-OE1 3.32Å; V11-E15 PolarHBondContact O-N 3.36Å; R12-E15 PolarHBondContact O-N 3.23Å; E15-Y17 VanDerWaalsContact C-N 3.27Å; E15-Y17 PolarHBondContact O-N 3.19Å; E15-F18 PolarHBondContact O-N 3.33Å; E15-F18 VanDerWaalsContact O-N 3.15Å; E15-K19 PolarHBondContact O-N 3.08Å; E15-L27 HydrophobicContact CB-CD1 3.77Å; E15-L27 HydrophobicContact CG-CD1 4.22Å; E15-L27 WeakPolarHBondContact O-CD1 3.35Å; E15-L30 HydrophobicContact CG-CD2 3.58Å; E15-L30 HydrophobicContact CG-CG 4.16Å; E15-Q31 VanDerWaalsContact CD-CG 3.49Å; E15-Q31 HydrophobicContact CG-CG 4.42Å; E15-Q31 VanDerWaalsContact OE2-CG 3.27Å; E15-Q31 WeakPolarHBondContact OE2-CG 3.45Å; E15-Q31 PolarHBondContact OE2-NE2 3.27Å; E15-L38 HydrophobicContact CB-CB 4.23Å; E15-L38 HydrophobicContact CB-CD1 3.72Å; E15-L38 HydrophobicContact CB-CG 4.36Å; E15-L38 VanDerWaalsContact OE2-CB 3.26Å; E15-L38 WeakPolarHBondContact OE2-CB 3.49Å; E15-L38 PolarHBondContact OE2-N 2.86Å; E15-L38 VanDerWaalsContact OE2-N 3.1Å
16Q80.8Confident81.4Confident21 Ų2166.8 Ų66.810%0.09835%0.348CS..Hα-helixtrans-59.3-40.5174.4-178.462.418.100111.5R12 I14 K19 E20 L38 V156R12-Q16 WeakPolarHBondContact O-CB 3.42Å; R12-Q16 PolarHBondContact O-N 2.96Å; I14-Q16 VanDerWaalsContact C-N 3.33Å; I14-Q16 PolarHBondContact O-N 2.91Å; Q16-K19 WeakPolarHBondContact O-CB 3.34Å; Q16-K19 PolarHBondContact O-N 2.89Å; Q16-E20 WeakPolarHBondContact CG-OE1 3.42Å; Q16-E20 PolarHBondContact NE2-OE1 3.38Å; Q16-E20 WeakPolarHBondContact O-CG 3.43Å; Q16-E20 PolarHBondContact O-N 3.21Å; Q16-L38 HydrophobicContact CB-CD1 4.03Å; Q16-V156 HydrophobicContact CB-CB 4.39Å; Q16-V156 HydrophobicContact CB-CG1 3.79Å; Q16-V156 HydrophobicContact CG-CB 4.33Å; Q16-V156 HydrophobicContact CG-CG1 3.81Å
17Y82.5Confident81.8Confident34 Ų3461.8 Ų61.813%0.13333%0.326CS..Hα-helixtrans-63.9-42175.2179-99.4000112.6L13 I14 E15 K19 E20 C21 L161 R162 F187L13-Y17 PolarHBondContact O-N 3.2Å; I14-Y17 WeakPolarHBondContact O-CA 3.47Å; I14-Y17 WeakPolarHBondContact O-CB 3.48Å; I14-Y17 PolarHBondContact O-N 2.96Å; I14-Y17 VanDerWaalsContact O-N 3.12Å; E15-Y17 VanDerWaalsContact C-N 3.27Å; E15-Y17 PolarHBondContact O-N 3.19Å; Y17-K19 VanDerWaalsContact C-N 3.32Å; Y17-K19 PolarHBondContact O-N 3.39Å; Y17-E20 PolarHBondContact O-N 2.69Å; Y17-C21 VanDerWaalsContact CZ-SG 3.6Å; Y17-C21 WeakPolarHBondContact O-CB 3.38Å; Y17-C21 PolarHBondContact O-N 3.07Å; Y17-L161 HydrophobicContact CD1-CD2 4.17Å; Y17-L161 HydrophobicContact CD2-CD2 3.85Å; Y17-L161 HydrophobicContact CG-CD2 3.62Å; Y17-R162 HydrophobicContact CD2-CG 4.36Å; Y17-R162 HydrophobicContact CE2-CG 3.99Å; Y17-F187 AromaticContact CE1-CZ 3.99Å; Y17-F187 HydrophobicContact CE1-CZ 3.99Å; Y17-F187 AromaticContact CZ-CZ 3.9Å
18F83.7Confident82Confident46 Ų4662.3 Ų62.320%0.20232%0.317CS..Hα-helixtrans-64-38.2174.5-68.7-25.1000112.2I14 E15 C21 N22 L23 L27 L30I14-F18 HydrophobicContact CG2-CD2 4.09Å; I14-F18 HydrophobicContact CG2-CE1 4.33Å; I14-F18 HydrophobicContact CG2-CE2 3.63Å; I14-F18 HydrophobicContact CG2-CZ 3.76Å; I14-F18 PolarHBondContact O-N 2.77Å; E15-F18 PolarHBondContact O-N 3.33Å; E15-F18 VanDerWaalsContact O-N 3.15Å; F18-C21 PolarHBondContact O-N 2.89Å; F18-N22 PolarHBondContact O-N 2.92Å; F18-L23 HydrophobicContact CB-CB 4.26Å; F18-L23 HydrophobicContact CD1-CB 4.4Å; F18-L23 HydrophobicContact CD1-CD1 3.97Å; F18-L23 HydrophobicContact CE1-CD1 4.43Å; F18-L23 PolarHBondContact O-N 2.7Å; F18-L27 HydrophobicContact CB-CB 4.15Å; F18-L27 HydrophobicContact CB-CD1 4.27Å; F18-L30 HydrophobicContact CD2-CD2 4.06Å; F18-L30 HydrophobicContact CE2-CB 4.49Å; F18-L30 HydrophobicContact CE2-CD2 3.78Å
19K80.6Confident82.4Confident96 Ų9664.1 Ų64.142%0.41733%0.326SS..Hα-helixtrans-61.4-45.6172.6-173.3175.8175.5-177.50111.3E15 Q16 Y17 C21 N22 L27 L38E15-K19 PolarHBondContact O-N 3.08Å; Q16-K19 WeakPolarHBondContact O-CB 3.34Å; Q16-K19 PolarHBondContact O-N 2.89Å; Y17-K19 VanDerWaalsContact C-N 3.32Å; Y17-K19 PolarHBondContact O-N 3.39Å; K19-C21 PolarHBondContact O-N 3.3Å; K19-N22 PolarHBondContact O-N 2.96Å; K19-L27 HydrophobicContact CB-CD1 4.33Å; K19-L38 HydrophobicContact CB-CD2 4.26Å; K19-L38 HydrophobicContact CD-CD2 3.56Å
20E80.7Confident82.8Confident62 Ų6262 Ų6229%0.2931%0.314SS..Hα-helixtrans-63.8-36.9177.1-76.5170.8-15800113.6Q16 Y17 N22 P158 S159Q16-E20 WeakPolarHBondContact CG-OE1 3.42Å; Q16-E20 PolarHBondContact NE2-OE1 3.38Å; Q16-E20 WeakPolarHBondContact O-CG 3.43Å; Q16-E20 PolarHBondContact O-N 3.21Å; Y17-E20 PolarHBondContact O-N 2.69Å; E20-N22 VanDerWaalsContact C-N 3.26Å; E20-N22 PolarHBondContact O-N 3.39Å; E20-P158 WeakPolarHBondContact OE1-CA 3.42Å; E20-P158 WeakPolarHBondContact OE1-CB 3.34Å; E20-S159 VanDerWaalsContact CD-N 3.28Å; E20-S159 PolarHBondContact OE1-N 3.11Å; E20-S159 WeakPolarHBondContact OE2-CA 3.39Å; E20-S159 PolarHBondContact OE2-N 3.29Å; E20-S159 VanDerWaalsContact OE2-N 3.15Å
21C81.9Confident83Confident40 Ų4060.2 Ų60.227%0.2730%0.302SS..THydrogen-bonded Turntrans-83.24.8177.8-740000113.8Y17 F18 K19 L23Y17-C21 VanDerWaalsContact CZ-SG 3.6Å; Y17-C21 WeakPolarHBondContact O-CB 3.38Å; Y17-C21 PolarHBondContact O-N 3.07Å; F18-C21 PolarHBondContact O-N 2.89Å; K19-C21 PolarHBondContact O-N 3.3Å; C21-L23 HydrophobicContact CB-CD1 3.94Å; C21-L23 HydrophobicContact CB-CG 3.97Å; C21-L23 PolarHBondContact O-N 3.29Å
22N80Confident83.1Confident133 Ų13365.2 Ų65.271%0.71132%0.323SS*.THydrogen-bonded Turntrans55.929.2-174.1-66.6-46.6000114.2F18 K19 E20 L24F18-N22 PolarHBondContact O-N 2.92Å; K19-N22 PolarHBondContact O-N 2.96Å; E20-N22 VanDerWaalsContact C-N 3.26Å; E20-N22 PolarHBondContact O-N 3.39Å; N22-L24 VanDerWaalsContact C-N 3.27Å; N22-L24 PolarHBondContact O-N 3.16Å; N22-L24 VanDerWaalsContact O-N 3.13Å
23L83.1Confident83.4Confident79 Ų7970.4 Ų70.441%0.41435%0.35SS..  trans-88.861.7177.4-62.9173.1000110.5F18 C21 K25 S26 L27F18-L23 HydrophobicContact CB-CB 4.26Å; F18-L23 HydrophobicContact CD1-CB 4.4Å; F18-L23 HydrophobicContact CD1-CD1 3.97Å; F18-L23 HydrophobicContact CE1-CD1 4.43Å; F18-L23 PolarHBondContact O-N 2.7Å; C21-L23 HydrophobicContact CB-CD1 3.94Å; C21-L23 HydrophobicContact CB-CG 3.97Å; C21-L23 PolarHBondContact O-N 3.29Å; L23-K25 VanDerWaalsContact C-N 3.33Å; L23-K25 PolarHBondContact O-N 3.18Å; L23-S26 PolarHBondContact O-N 3.4Å; L23-L27 PolarHBondContact O-N 3.43Å
24L82.3Confident83.5Confident111 Ų11171.5 Ų71.558%0.58136%0.358SS*.Hα-helixtrans-61.7-35.8-170.9-61.4177.3000113.7N22 L27 Q28N22-L24 VanDerWaalsContact C-N 3.27Å; N22-L24 PolarHBondContact O-N 3.16Å; N22-L24 VanDerWaalsContact O-N 3.13Å; L24-L27 WeakPolarHBondContact O-CB 3.5Å; L24-L27 PolarHBondContact O-N 3.18Å; L24-Q28 PolarHBondContact O-N 2.72Å
25K84.2Confident83.3Confident173 Ų17372 Ų7275%0.75238%0.378SS*.Hα-helixtrans-66.7-42.6177.6-171.4175.9-178.5179.50111.6L23 Q28 V29L23-K25 VanDerWaalsContact C-N 3.33Å; L23-K25 PolarHBondContact O-N 3.18Å; K25-Q28 PolarHBondContact O-N 3.4Å; K25-V29 WeakPolarHBondContact O-CG2 3.46Å; K25-V29 PolarHBondContact O-N 2.81Å
26S85.3Confident83Confident56 Ų5673.9 Ų73.939%0.39239%0.387SS..Hα-helixtrans-67.1-38.3177.6-58.60000111.7L23 L30L23-S26 PolarHBondContact O-N 3.4Å; S26-L30 WeakPolarHBondContact O-CB 3.42Å; S26-L30 PolarHBondContact O-N 2.92Å
27L84.1Confident82.7Confident25 Ų2574.5 Ų74.513%0.13139%0.394CS..Hα-helixtrans-56.8-50.9171.3-17991.7000111E15 F18 K19 L23 L24 L30 Q31 L38E15-L27 HydrophobicContact CB-CD1 3.77Å; E15-L27 HydrophobicContact CG-CD1 4.22Å; E15-L27 WeakPolarHBondContact O-CD1 3.35Å; F18-L27 HydrophobicContact CB-CB 4.15Å; F18-L27 HydrophobicContact CB-CD1 4.27Å; K19-L27 HydrophobicContact CB-CD1 4.33Å; L23-L27 PolarHBondContact O-N 3.43Å; L24-L27 WeakPolarHBondContact O-CB 3.5Å; L24-L27 PolarHBondContact O-N 3.18Å; L27-L30 PolarHBondContact O-N 2.81Å; L27-Q31 WeakPolarHBondContact O-CG 3.42Å; L27-Q31 PolarHBondContact O-N 2.7Å; L27-L38 HydrophobicContact CD1-CD2 4.41Å
28Q82.9Confident82Confident107 Ų10773.6 Ų73.650%0.539%0.391SS..Hα-helixtrans-61.8-46.8-178.2-177.8178.3-5.300111.9L24 K25 L30 Q31 E32L24-Q28 PolarHBondContact O-N 2.72Å; K25-Q28 PolarHBondContact O-N 3.4Å; Q28-L30 VanDerWaalsContact C-N 3.32Å; Q28-L30 PolarHBondContact O-N 3.22Å; Q28-Q31 PolarHBondContact O-N 3.38Å; Q28-E32 VanDerWaalsContact CG-OE1 3.31Å; Q28-E32 WeakPolarHBondContact CG-OE1 3.36Å; Q28-E32 PolarHBondContact NE2-OE1 3.3Å; Q28-E32 WeakPolarHBondContact O-CG 3.43Å; Q28-E32 PolarHBondContact O-N 2.97Å
29V88Confident81.6Confident58 Ų5872 Ų7235%0.35239%0.385SS..Hα-helixtrans-60.8-43178.2172.50000110.9K25 Q31 E32 E33K25-V29 WeakPolarHBondContact O-CG2 3.46Å; K25-V29 PolarHBondContact O-N 2.81Å; V29-Q31 VanDerWaalsContact C-N 3.34Å; V29-Q31 PolarHBondContact O-N 2.8Å; V29-E32 PolarHBondContact O-N 3.28Å; V29-E33 HydrophobicContact CG1-CG 4.33Å; V29-E33 WeakPolarHBondContact O-CB 3.36Å; V29-E33 WeakPolarHBondContact O-CG 3.44Å; V29-E33 PolarHBondContact O-N 3.39Å
30L86.4Confident81.2Confident34 Ų3468.6 Ų68.618%0.17837%0.372CS..Hα-helixtrans-63.8-40.1179.1-173.165000112V11 I14 E15 F18 S26 L27 Q28 T34V11-L30 HydrophobicContact CG1-CD2 4.44Å; V11-L30 HydrophobicContact CG1-CG 4.44Å; I14-L30 HydrophobicContact CB-CD2 4.26Å; I14-L30 HydrophobicContact CG2-CD2 3.7Å; E15-L30 HydrophobicContact CG-CD2 3.58Å; E15-L30 HydrophobicContact CG-CG 4.16Å; F18-L30 HydrophobicContact CD2-CD2 4.06Å; F18-L30 HydrophobicContact CE2-CB 4.49Å; F18-L30 HydrophobicContact CE2-CD2 3.78Å; S26-L30 WeakPolarHBondContact O-CB 3.42Å; S26-L30 PolarHBondContact O-N 2.92Å; L27-L30 PolarHBondContact O-N 2.81Å; Q28-L30 VanDerWaalsContact C-N 3.32Å; Q28-L30 PolarHBondContact O-N 3.22Å; L30-T34 HydrophobicContact CD1-CG2 3.79Å; L30-T34 HydrophobicContact CG-CG2 4.27Å; L30-T34 WeakPolarHBondContact O-CB 3.38Å; L30-T34 VanDerWaalsContact O-CG2 3.29Å; L30-T34 WeakPolarHBondContact O-CG2 3.32Å; L30-T34 PolarHBondContact O-N 2.86Å; L30-T34 PolarHBondContact O-OG1 3.43Å
31Q85Confident80.8Confident28 Ų2866.5 Ų66.513%0.13136%0.363CS..Hα-helixtrans-65.9-39.6175.6-72.5-173.9-11.300112.5E15 L27 Q28 V29 G35 I36E15-Q31 VanDerWaalsContact CD-CG 3.49Å; E15-Q31 HydrophobicContact CG-CG 4.42Å; E15-Q31 VanDerWaalsContact OE2-CG 3.27Å; E15-Q31 WeakPolarHBondContact OE2-CG 3.45Å; E15-Q31 PolarHBondContact OE2-NE2 3.27Å; L27-Q31 WeakPolarHBondContact O-CG 3.42Å; L27-Q31 PolarHBondContact O-N 2.7Å; Q28-Q31 PolarHBondContact O-N 3.38Å; V29-Q31 VanDerWaalsContact C-N 3.34Å; V29-Q31 PolarHBondContact O-N 2.8Å; Q31-G35 WeakPolarHBondContact O-CA 3.42Å; Q31-G35 PolarHBondContact O-N 3.2Å; Q31-I36 WeakPolarHBondContact CG-O 3.41Å
32E85.6Confident80.3Confident129 Ų12972.5 Ų72.560%0.60339%0.393SS*.Hα-helixtrans-67.1-41.1177.6-74172.7-170.500111.7Q28 V29Q28-E32 VanDerWaalsContact CG-OE1 3.31Å; Q28-E32 WeakPolarHBondContact CG-OE1 3.36Å; Q28-E32 PolarHBondContact NE2-OE1 3.3Å; Q28-E32 WeakPolarHBondContact O-CG 3.43Å; Q28-E32 PolarHBondContact O-N 2.97Å; V29-E32 PolarHBondContact O-N 3.28Å
33E85.9Confident80.3Confident159 Ų15968.6 Ų68.674%0.74338%0.376SS*.Hα-helixtrans-75.9-37.4-179.2-72.6-174.1171.900113.3V29V29-E33 HydrophobicContact CG1-CG 4.33Å; V29-E33 WeakPolarHBondContact O-CB 3.36Å; V29-E33 WeakPolarHBondContact O-CG 3.44Å; V29-E33 PolarHBondContact O-N 3.39Å
34T83.6Confident80.1Confident52 Ų5266.6 Ų66.632%0.31937%0.367SS..Hα-helixtrans-89.5-20.8-17763.20000113.2V11 L30 I36V11-T34 HydrophobicContact CG1-CG2 3.93Å; V11-T34 HydrophobicContact CG2-CG2 4.29Å; L30-T34 HydrophobicContact CD1-CG2 3.79Å; L30-T34 HydrophobicContact CG-CG2 4.27Å; L30-T34 WeakPolarHBondContact O-CB 3.38Å; L30-T34 VanDerWaalsContact O-CG2 3.29Å; L30-T34 WeakPolarHBondContact O-CG2 3.32Å; L30-T34 PolarHBondContact O-N 2.86Å; L30-T34 PolarHBondContact O-OG1 3.43Å; T34-I36 PolarHBondContact O-N 3.42Å; T34-I36 PolarHBondContact OG1-N 3.43Å
35G79.2Confident80.2Confident69 Ų6968.1 Ų68.171%0.71137%0.371SS*.  trans67.15.7-171.500000113.9Q31Q31-G35 WeakPolarHBondContact O-CA 3.42Å; Q31-G35 PolarHBondContact O-N 3.2Å
36I77.3Confident80.2Confident39 Ų3961.2 Ų61.220%0.235%0.349CS..  trans-94.1133.8178.4-62.7163.9000107.6A8 V11 R12 Q31 T34A8-I36 HydrophobicContact CB-CD1 4.07Å; V11-I36 HydrophobicContact CB-CD1 4.02Å; V11-I36 HydrophobicContact CG1-CB 4.2Å; V11-I36 HydrophobicContact CG1-CD1 4.01Å; V11-I36 HydrophobicContact CG1-CG2 4.37Å; V11-I36 HydrophobicContact CG2-CD1 4.21Å; R12-I36 HydrophobicContact CG-CG2 3.91Å; Q31-I36 WeakPolarHBondContact CG-O 3.41Å; T34-I36 PolarHBondContact O-N 3.42Å; T34-I36 PolarHBondContact OG1-N 3.43Å
37S73.8Confident80.1Confident35 Ų3559 Ų5925%0.24533%0.333CS..  trans-105.9140.7175.957.70000111.7N39S37-N39 PolarHBondContact O-N 3.5Å; S37-N39 PolarHBondContact OG-ND2 3.19Å; S37-N39 PolarHBondContact OG-OD1 3.02Å
38L69.2Low80.1Confident14 Ų1460.9 Ų60.97%0.07334%0.341CS..  trans-75.464.9170.5-165.379.5000110.8R12 E15 Q16 K19 L27 T40R12-L38 HydrophobicContact CB-CD1 4.49Å; R12-L38 WeakPolarHBondContact O-CD1 3.47Å; E15-L38 HydrophobicContact CB-CB 4.23Å; E15-L38 HydrophobicContact CB-CD1 3.72Å; E15-L38 HydrophobicContact CB-CG 4.36Å; E15-L38 VanDerWaalsContact OE2-CB 3.26Å; E15-L38 WeakPolarHBondContact OE2-CB 3.49Å; E15-L38 PolarHBondContact OE2-N 2.86Å; E15-L38 VanDerWaalsContact OE2-N 3.1Å; Q16-L38 HydrophobicContact CB-CD1 4.03Å; K19-L38 HydrophobicContact CB-CD2 4.26Å; K19-L38 HydrophobicContact CD-CD2 3.56Å; L27-L38 HydrophobicContact CD1-CD2 4.41Å; L38-T40 HydrophobicContact CD1-CG2 3.68Å; L38-T40 HydrophobicContact CD2-CG2 4.39Å; L38-T40 HydrophobicContact CG-CG2 3.62Å; L38-T40 PolarHBondContact O-N 3.46Å; L38-T40 PolarHBondContact O-OG1 3.39Å
39N73.7Confident80.4Confident12 Ų1259.4 Ų59.46%0.06434%0.34CS..  trans-75.372173.3-74.7-11.9000110.1S37 L66 K67 D152 N154S37-N39 PolarHBondContact O-N 3.5Å; S37-N39 PolarHBondContact OG-ND2 3.19Å; S37-N39 PolarHBondContact OG-OD1 3.02Å; N39-L66 HydrophobicContact CB-CD2 3.95Å; N39-K67 PolarHBondContact ND2-O 3.12Å; N39-K67 PolarHBondContact OD1-N 3.33Å; N39-K67 PolarHBondContact OD1-O 2.99Å; N39-D152 WeakPolarHBondContact CB-O 3.33Å; N39-D152 PolarHBondContact ND2-O 3.4Å; N39-N154 PolarHBondContact O-N 3.1Å
40T72.9Confident80.3Confident25 Ų2559.6 Ų59.615%0.15334%0.337CS..BIsolated β-bridgetrans-98.8133.8-173.143.50000112.5L38 N154 V156L38-T40 HydrophobicContact CD1-CG2 3.68Å; L38-T40 HydrophobicContact CD2-CG2 4.39Å; L38-T40 HydrophobicContact CG-CG2 3.62Å; L38-T40 PolarHBondContact O-N 3.46Å; L38-T40 PolarHBondContact O-OG1 3.39Å; T40-N154 VanDerWaalsContact CA-O 3.32Å; T40-N154 WeakPolarHBondContact CA-O 3.48Å; T40-V156 HydrophobicContact CG2-CB 3.96Å; T40-V156 HydrophobicContact CG2-CG2 3.89Å
41V72.2Confident80.4Confident18 Ų1858 Ų5811%0.10933%0.329CS..  trans-131.5149.8172.2-1780000109.3S43 F47 V62 L66 V153 N154V41-S43 VanDerWaalsContact C-N 3.32Å; V41-S43 PolarHBondContact O-N 3.28Å; V41-F47 HydrophobicContact CG1-CB 3.96Å; V41-F47 HydrophobicContact CG1-CG 4.35Å; V41-V62 HydrophobicContact CG1-CG1 4.3Å; V41-V62 HydrophobicContact CG2-CG1 3.65Å; V41-L66 HydrophobicContact CG2-CD1 4.16Å; V41-L66 HydrophobicContact CG2-CD2 4.26Å; V41-V153 HydrophobicContact CB-CG1 3.58Å; V41-V153 HydrophobicContact CG2-CG1 3.31Å; V41-V153 HydrophobicContact CG2-CG2 4.38Å; V41-N154 PolarHBondContact N-O 3.31Å; V41-N154 VanDerWaalsContact N-O 3.14Å
42D71.9Confident80.5Confident166 Ų16659.6 Ų59.689%0.88834%0.34SS*.SBendtrans-61-39.6-176-66.3-33.5000112.8
43S79.1Confident80.6Confident52 Ų5256 Ų5636%0.36433%0.329SS..  trans-149.7122.4175.2176.20000109.9V41 E45 G46 F47V41-S43 VanDerWaalsContact C-N 3.32Å; V41-S43 PolarHBondContact O-N 3.28Å; S43-E45 VanDerWaalsContact C-N 3.29Å; S43-E45 PolarHBondContact O-N 2.97Å; S43-E45 PolarHBondContact OG-N 3.49Å; S43-G46 PolarHBondContact O-N 3.46Å; S43-G46 PolarHBondContact OG-N 3.2Å; S43-G46 VanDerWaalsContact OG-N 3.13Å; S43-F47 WeakPolarHBondContact O-CB 3.3Å; S43-F47 PolarHBondContact O-N 3.08Å
44V80.5Confident80.5Confident36 Ų3649.1 Ų49.122%0.21830%0.301CS..Hα-helixtrans-62.1-40.3173.4170.20000110.3F47 M48 V153 V155V44-F47 PolarHBondContact O-N 3.44Å; V44-M48 HydrophobicContact CG1-CE 4.26Å; V44-M48 HydrophobicContact CG1-CG 4.44Å; V44-M48 HydrophobicContact CG1-SD 4.43Å; V44-M48 VanDerWaalsContact O-CG 3.3Å; V44-M48 WeakPolarHBondContact O-CG 3.33Å; V44-M48 PolarHBondContact O-N 3.33Å; V44-V153 HydrophobicContact CG2-CG1 4.03Å; V44-V155 HydrophobicContact CB-CG2 4.23Å; V44-V155 HydrophobicContact CG2-CG2 3.48Å; V44-V155 VanDerWaalsContact CG2-CG2 3.48Å
45E83Confident80.7Confident143 Ų14351.1 Ų51.167%0.66831%0.307SS*.Hα-helixtrans-63.2-45.5176.6-67-178.6178.400111.7S43 F47 M48 T49S43-E45 VanDerWaalsContact C-N 3.29Å; S43-E45 PolarHBondContact O-N 2.97Å; S43-E45 PolarHBondContact OG-N 3.49Å; E45-F47 PolarHBondContact O-N 3.22Å; E45-M48 HydrophobicContact CG-CE 4.26Å; E45-M48 PolarHBondContact O-N 3.03Å; E45-T49 WeakPolarHBondContact O-CG2 3.42Å; E45-T49 PolarHBondContact O-N 3.26Å; E45-T49 PolarHBondContact O-OG1 3.27Å
46G84.2Confident81.1Confident28 Ų2849.1 Ų49.129%0.28928%0.278SS..Hα-helixtrans-57.8-49.7175.700000111.2S43 M48 T49 E50S43-G46 PolarHBondContact O-N 3.46Å; S43-G46 PolarHBondContact OG-N 3.2Å; S43-G46 VanDerWaalsContact OG-N 3.13Å; G46-M48 PolarHBondContact O-N 3.36Å; G46-T49 WeakPolarHBondContact CA-OG1 3.37Å; G46-T49 PolarHBondContact O-N 3.01Å; G46-T49 VanDerWaalsContact O-N 3.12Å; G46-T49 PolarHBondContact O-OG1 3.5Å; G46-E50 WeakPolarHBondContact O-CG 3.37Å; G46-E50 PolarHBondContact O-N 3.39Å
47F83.7Confident81.5Confident11 Ų1152.2 Ų52.25%0.04829%0.294CS..Hα-helixtrans-60.6-41.1178-174.7-113.8000113.2V41 S43 V44 E45 E50 I51 V59 V62 V63 L149 V153V41-F47 HydrophobicContact CG1-CB 3.96Å; V41-F47 HydrophobicContact CG1-CG 4.35Å; S43-F47 WeakPolarHBondContact O-CB 3.3Å; S43-F47 PolarHBondContact O-N 3.08Å; V44-F47 PolarHBondContact O-N 3.44Å; E45-F47 PolarHBondContact O-N 3.22Å; F47-E50 PolarHBondContact O-N 2.64Å; F47-I51 HydrophobicContact CD1-CD1 3.85Å; F47-I51 HydrophobicContact CE1-CD1 3.49Å; F47-I51 VanDerWaalsContact CE1-CD1 3.49Å; F47-I51 HydrophobicContact CE2-CD1 4.37Å; F47-I51 HydrophobicContact CG-CD1 4.45Å; F47-I51 HydrophobicContact CZ-CD1 3.77Å; F47-I51 HydrophobicContact CZ-CG1 4.47Å; F47-I51 WeakPolarHBondContact O-CG1 3.32Å; F47-I51 PolarHBondContact O-N 2.88Å; F47-I51 VanDerWaalsContact O-N 3.14Å; F47-V59 HydrophobicContact CE2-CG1 4.1Å; F47-V59 HydrophobicContact CZ-CG1 4.27Å; F47-V62 HydrophobicContact CD2-CB 4.35Å; F47-V62 HydrophobicContact CD2-CG1 4.05Å; F47-V62 HydrophobicContact CE2-CB 3.99Å; F47-V62 HydrophobicContact CE2-CG1 3.82Å; F47-V63 HydrophobicContact CE2-CG2 4.38Å; F47-V63 HydrophobicContact CZ-CG2 3.98Å; F47-L149 HydrophobicContact CE1-CB 4.2Å; F47-L149 HydrophobicContact CE1-CD1 4.44Å; F47-V153 HydrophobicContact CE1-CG2 4.25Å
48M84.7Confident82.1Confident63 Ų6352.8 Ų52.831%0.3130%0.297SS..Hα-helixtrans-62.3-43.1173.7-72.7-169.9-57.900111.6V44 E45 G46 E50 I51 T52 A146V44-M48 HydrophobicContact CG1-CE 4.26Å; V44-M48 HydrophobicContact CG1-CG 4.44Å; V44-M48 HydrophobicContact CG1-SD 4.43Å; V44-M48 VanDerWaalsContact O-CG 3.3Å; V44-M48 WeakPolarHBondContact O-CG 3.33Å; V44-M48 PolarHBondContact O-N 3.33Å; E45-M48 HydrophobicContact CG-CE 4.26Å; E45-M48 PolarHBondContact O-N 3.03Å; G46-M48 PolarHBondContact O-N 3.36Å; M48-E50 VanDerWaalsContact C-N 3.33Å; M48-E50 PolarHBondContact O-N 2.99Å; M48-I51 PolarHBondContact O-N 2.84Å; M48-T52 WeakPolarHBondContact O-CG2 3.42Å; M48-T52 PolarHBondContact O-N 2.92Å; M48-T52 PolarHBondContact O-OG1 3.17Å; M48-A146 HydrophobicContact CG-CB 4.48Å
49T87.6Confident82.9Confident76 Ų7652.1 Ų52.147%0.46629%0.293SS..Hα-helixtrans-61.8-42.2178.753.60000111.7E45 G46 I51 T52 S53E45-T49 WeakPolarHBondContact O-CG2 3.42Å; E45-T49 PolarHBondContact O-N 3.26Å; E45-T49 PolarHBondContact O-OG1 3.27Å; G46-T49 WeakPolarHBondContact CA-OG1 3.37Å; G46-T49 PolarHBondContact O-N 3.01Å; G46-T49 VanDerWaalsContact O-N 3.12Å; G46-T49 PolarHBondContact O-OG1 3.5Å; T49-I51 PolarHBondContact O-N 3.5Å; T49-T52 WeakPolarHBondContact CA-OG1 3.39Å; T49-T52 PolarHBondContact O-N 3.4Å; T49-T52 PolarHBondContact O-OG1 3.18Å; T49-S53 WeakPolarHBondContact O-CB 3.33Å; T49-S53 PolarHBondContact O-N 3.27Å; T49-S53 PolarHBondContact O-OG 2.92Å; T49-S53 VanDerWaalsContact O-OG 3.07Å
50E87.8Confident83.5Confident63 Ų6353.8 Ų53.829%0.29430%0.302SS..Hα-helixtrans-62.4-38.4177-65-57.2142.500112.8G46 F47 M48 S53 G54 H55 T58 V59G46-E50 WeakPolarHBondContact O-CG 3.37Å; G46-E50 PolarHBondContact O-N 3.39Å; F47-E50 PolarHBondContact O-N 2.64Å; M48-E50 VanDerWaalsContact C-N 3.33Å; M48-E50 PolarHBondContact O-N 2.99Å; E50-S53 WeakPolarHBondContact CA-OG 3.41Å; E50-S53 PolarHBondContact O-OG 2.81Å; E50-G54 PolarHBondContact O-N 3.39Å; E50-H55 PolarHBondContact O-N 3.09Å; E50-H55 VanDerWaalsContact O-N 3.11Å; E50-H55 VanDerWaalsContact OE2-CB 3.24Å; E50-H55 WeakPolarHBondContact OE2-CB 3.33Å; E50-H55 IonicContact OE2-CE1 3.4Å; E50-H55 IonicContact OE2-CG 2.7Å; E50-H55 IonicContact OE2-ND1 3.67Å; E50-H55 PolarHBondContact OE2-ND1 3.18Å; E50-T58 PolarHBondContact OE2-OG1 3.17Å; E50-V59 HydrophobicContact CB-CG2 4.03Å
51I87Confident84.1Confident1 Ų158.4 Ų58.41%0.00532%0.322CS..Hα-helixtrans-67.4-43.5174-64.7165.2000110.6F47 M48 T49 G54 W56 V59 I145 A146 L149F47-I51 HydrophobicContact CD1-CD1 3.85Å; F47-I51 HydrophobicContact CE1-CD1 3.49Å; F47-I51 VanDerWaalsContact CE1-CD1 3.49Å; F47-I51 HydrophobicContact CE2-CD1 4.37Å; F47-I51 HydrophobicContact CG-CD1 4.45Å; F47-I51 HydrophobicContact CZ-CD1 3.77Å; F47-I51 HydrophobicContact CZ-CG1 4.47Å; F47-I51 WeakPolarHBondContact O-CG1 3.32Å; F47-I51 PolarHBondContact O-N 2.88Å; F47-I51 VanDerWaalsContact O-N 3.14Å; M48-I51 PolarHBondContact O-N 2.84Å; T49-I51 PolarHBondContact O-N 3.5Å; I51-G54 PolarHBondContact O-N 2.98Å; I51-W56 HydrophobicContact CG2-CH2 4.27Å; I51-W56 HydrophobicContact CG2-CZ3 4.24Å; I51-V59 HydrophobicContact CG1-CG1 4.05Å; I51-V59 HydrophobicContact CG1-CG2 3.71Å; I51-I145 HydrophobicContact CG2-CG2 4.35Å; I51-A146 HydrophobicContact CB-CB 4.15Å; I51-A146 HydrophobicContact CD1-CB 4.34Å; I51-A146 HydrophobicContact CG2-CB 3.88Å; I51-L149 HydrophobicContact CD1-CD1 3.79Å
52T88Confident84.7Confident60 Ų6059.8 Ų59.837%0.36833%0.33SS..Hα-helixtrans-68.8-33.9-179.658.40000112.8M48 T49 R142 Q143 A146M48-T52 WeakPolarHBondContact O-CG2 3.42Å; M48-T52 PolarHBondContact O-N 2.92Å; M48-T52 PolarHBondContact O-OG1 3.17Å; T49-T52 WeakPolarHBondContact CA-OG1 3.39Å; T49-T52 PolarHBondContact O-N 3.4Å; T49-T52 PolarHBondContact O-OG1 3.18Å; T52-R142 VanDerWaalsContact O-CD 3.32Å; T52-R142 WeakPolarHBondContact O-CD 3.46Å; T52-R142 PolarHBondContact O-NH1 2.94Å; T52-Q143 HydrophobicContact CG2-CG 4.25Å; T52-A146 HydrophobicContact CG2-CB 4.43Å
53S87.8Confident85.3Confident54 Ų5452.2 Ų52.238%0.37829%0.29SS..Hα-helixtrans-74.8-26.1173.960.50000112.3T49 E50 H55 R142T49-S53 WeakPolarHBondContact O-CB 3.33Å; T49-S53 PolarHBondContact O-N 3.27Å; T49-S53 PolarHBondContact O-OG 2.92Å; T49-S53 VanDerWaalsContact O-OG 3.07Å; E50-S53 WeakPolarHBondContact CA-OG 3.41Å; E50-S53 PolarHBondContact O-OG 2.81Å; S53-H55 PolarHBondContact OG-CE1 3.37Å; S53-H55 PolarHBondContact OG-ND1 2.72Å; S53-R142 PolarHBondContact O-NH1 3.33Å
54G84.1Confident85.4Confident15 Ų1556.4 Ų56.416%0.15530%0.304CS..THydrogen-bonded Turntrans83.531.4178.900000113.5E50 I51 W56E50-G54 PolarHBondContact O-N 3.39Å; I51-G54 PolarHBondContact O-N 2.98Å; G54-W56 VanDerWaalsContact C-N 3.25Å; G54-W56 VanDerWaalsContact O-CD1 3.31Å; G54-W56 PolarHBondContact O-N 2.97Å
55H87.8Confident85.3Confident93 Ų9360.8 Ų60.843%0.43133%0.326SS..  trans-79.976.7170.2-59.1130.8000109.3E50 S53 D57 T58 V59E50-H55 PolarHBondContact O-N 3.09Å; E50-H55 VanDerWaalsContact O-N 3.11Å; E50-H55 VanDerWaalsContact OE2-CB 3.24Å; E50-H55 WeakPolarHBondContact OE2-CB 3.33Å; E50-H55 IonicContact OE2-CE1 3.4Å; E50-H55 IonicContact OE2-CG 2.7Å; E50-H55 IonicContact OE2-ND1 3.67Å; E50-H55 PolarHBondContact OE2-ND1 3.18Å; S53-H55 PolarHBondContact OG-CE1 3.37Å; S53-H55 PolarHBondContact OG-ND1 2.72Å; H55-D57 PolarHBondContact O-N 2.93Å; H55-T58 PolarHBondContact O-N 3.04Å; H55-T58 PolarHBondContact O-OG1 3.24Å; H55-V59 WeakPolarHBondContact O-CG2 3.44Å; H55-V59 PolarHBondContact O-N 3.42Å
56W87.5Confident85.1Confident28 Ų2854.8 Ų54.811%0.10630%0.298CS..Hα-helixtrans-67.2-22.2-172.7-58.3117.3000113.8I51 G54 V59 L60 L76 Q79 I80 E83 R142I51-W56 HydrophobicContact CG2-CH2 4.27Å; I51-W56 HydrophobicContact CG2-CZ3 4.24Å; G54-W56 VanDerWaalsContact C-N 3.25Å; G54-W56 VanDerWaalsContact O-CD1 3.31Å; G54-W56 PolarHBondContact O-N 2.97Å; W56-V59 HydrophobicContact CE3-CB 4.33Å; W56-V59 HydrophobicContact CE3-CG1 4.36Å; W56-V59 HydrophobicContact CE3-CG2 4.47Å; W56-L60 VanDerWaalsContact O-CB 3.23Å; W56-L60 WeakPolarHBondContact O-CB 3.22Å; W56-L60 WeakPolarHBondContact O-CG 3.3Å; W56-L60 PolarHBondContact O-N 3.32Å; W56-L76 HydrophobicContact CE3-CD1 4.11Å; W56-L76 HydrophobicContact CH2-CD1 4.37Å; W56-L76 HydrophobicContact CZ3-CD1 3.51Å; W56-Q79 HydrophobicContact CH2-CG 3.98Å; W56-Q79 HydrophobicContact CZ2-CG 3.89Å; W56-I80 HydrophobicContact CB-CD1 4.38Å; W56-I80 HydrophobicContact CB-CG1 4.25Å; W56-I80 HydrophobicContact CD2-CD1 4.24Å; W56-I80 HydrophobicContact CD2-CG1 3.55Å; W56-I80 HydrophobicContact CE3-CD1 3.99Å; W56-I80 HydrophobicContact CE3-CG1 3.64Å; W56-I80 HydrophobicContact CG-CD1 4.43Å; W56-I80 HydrophobicContact CG-CG1 3.82Å; W56-I80 HydrophobicContact CZ3-CG1 4.23Å; W56-E83 WeakPolarHBondContact CZ2-OE1 3.21Å; W56-E83 PolarHBondContact NE1-OE2 3.42Å; W56-R142 HydrophobicContact CH2-CG 4.42Å; W56-R142 HydrophobicContact CZ2-CG 4.37Å
57D84.7Confident84.8Confident103 Ų10359.5 Ų59.555%0.55131%0.311SS*.Hα-helixtrans-63.5-46.5174.659.1-39.4000112.1H55 Q61H55-D57 PolarHBondContact O-N 2.93Å; D57-Q61 VanDerWaalsContact O-CG 3.3Å; D57-Q61 WeakPolarHBondContact O-CG 3.2Å; D57-Q61 PolarHBondContact O-N 3.31Å
58T86.4Confident84.7Confident48 Ų4859.6 Ų59.629%0.29431%0.312SS..Hα-helixtrans-69.8-42.3176.862.50000110.7E50 H55 Q61 V62E50-T58 PolarHBondContact OE2-OG1 3.17Å; H55-T58 PolarHBondContact O-N 3.04Å; H55-T58 PolarHBondContact O-OG1 3.24Å; T58-Q61 PolarHBondContact O-N 3.35Å; T58-V62 WeakPolarHBondContact O-CG2 3.22Å; T58-V62 PolarHBondContact O-N 3.36Å; T58-V62 VanDerWaalsContact O-N 3.17Å
59V86.7Confident84.7Confident0 Ų059 Ų590%031%0.313CS..Hα-helixtrans-62-47178.7176.30000111.3F47 E50 I51 H55 W56 Q61 V62 V63 L76F47-V59 HydrophobicContact CE2-CG1 4.1Å; F47-V59 HydrophobicContact CZ-CG1 4.27Å; E50-V59 HydrophobicContact CB-CG2 4.03Å; I51-V59 HydrophobicContact CG1-CG1 4.05Å; I51-V59 HydrophobicContact CG1-CG2 3.71Å; H55-V59 WeakPolarHBondContact O-CG2 3.44Å; H55-V59 PolarHBondContact O-N 3.42Å; W56-V59 HydrophobicContact CE3-CB 4.33Å; W56-V59 HydrophobicContact CE3-CG1 4.36Å; W56-V59 HydrophobicContact CE3-CG2 4.47Å; V59-Q61 VanDerWaalsContact C-N 3.32Å; V59-Q61 PolarHBondContact O-N 2.86Å; V59-V62 PolarHBondContact O-N 3.4Å; V59-V63 HydrophobicContact CG1-CG2 4.01Å; V59-V63 WeakPolarHBondContact O-CB 3.46Å; V59-V63 VanDerWaalsContact O-CG2 3.22Å; V59-V63 WeakPolarHBondContact O-CG2 3.48Å; V59-V63 PolarHBondContact O-N 2.87Å; V59-L76 HydrophobicContact CG1-CD1 4.26Å; V59-L76 HydrophobicContact CG1-CD2 4.35Å
60L86.8Confident84.5Confident47 Ų4760.7 Ų60.725%0.24632%0.319CS..Hα-helixtrans-64.4-36.2178.7-74.1171.5000112W56 V62 V63 Q64 Y77 I80W56-L60 VanDerWaalsContact O-CB 3.23Å; W56-L60 WeakPolarHBondContact O-CB 3.22Å; W56-L60 WeakPolarHBondContact O-CG 3.3Å; W56-L60 PolarHBondContact O-N 3.32Å; L60-V62 VanDerWaalsContact C-N 3.28Å; L60-V62 PolarHBondContact O-N 2.94Å; L60-V63 PolarHBondContact O-N 2.87Å; L60-Q64 WeakPolarHBondContact O-CB 3.5Å; L60-Q64 WeakPolarHBondContact O-CG 3.21Å; L60-Q64 PolarHBondContact O-N 2.95Å; L60-Y77 HydrophobicContact CD2-CE1 4.32Å; L60-Y77 HydrophobicContact CD2-CE2 4.25Å; L60-I80 HydrophobicContact CD1-CD1 4.29Å; L60-I80 HydrophobicContact CD2-CD1 3.91Å; L60-I80 HydrophobicContact CG-CD1 4.13Å
61Q85.1Confident84.5Confident122 Ų12262.5 Ų62.557%0.5733%0.327SS*.Hα-helixtrans-65.5-30.3176.4-78.3179.81500113.7D57 T58 V59 Q64 N65D57-Q61 VanDerWaalsContact O-CG 3.3Å; D57-Q61 WeakPolarHBondContact O-CG 3.2Å; D57-Q61 PolarHBondContact O-N 3.31Å; T58-Q61 PolarHBondContact O-N 3.35Å; V59-Q61 VanDerWaalsContact C-N 3.32Å; V59-Q61 PolarHBondContact O-N 2.86Å; Q61-Q64 VanDerWaalsContact CA-NE2 3.31Å; Q61-Q64 WeakPolarHBondContact O-CG 3.47Å; Q61-Q64 PolarHBondContact O-NE2 3.26Å; Q61-N65 PolarHBondContact O-ND2 3.01Å
62V83.4Confident84.5Confident46 Ų4663.7 Ų63.728%0.27933%0.332SS..Hα-helixtrans-80.6-47.9174.5176.10000109.9V41 F47 T58 V59 L60 Q64 N65 L66V41-V62 HydrophobicContact CG1-CG1 4.3Å; V41-V62 HydrophobicContact CG2-CG1 3.65Å; F47-V62 HydrophobicContact CD2-CB 4.35Å; F47-V62 HydrophobicContact CD2-CG1 4.05Å; F47-V62 HydrophobicContact CE2-CB 3.99Å; F47-V62 HydrophobicContact CE2-CG1 3.82Å; T58-V62 WeakPolarHBondContact O-CG2 3.22Å; T58-V62 PolarHBondContact O-N 3.36Å; T58-V62 VanDerWaalsContact O-N 3.17Å; V59-V62 PolarHBondContact O-N 3.4Å; L60-V62 VanDerWaalsContact C-N 3.28Å; L60-V62 PolarHBondContact O-N 2.94Å; V62-Q64 VanDerWaalsContact C-N 3.33Å; V62-Q64 PolarHBondContact O-N 3.44Å; V62-N65 PolarHBondContact O-N 3.07Å; V62-L66 HydrophobicContact CG1-CD1 4.03Å
63V84.4Confident84.4Confident7 Ų762.1 Ų62.14%0.04232%0.321CS..Hα-helixtrans-61.5-35.8-176166.90000112.9F47 V59 L60 N65 L66 L68 L73 L76F47-V63 HydrophobicContact CE2-CG2 4.38Å; F47-V63 HydrophobicContact CZ-CG2 3.98Å; V59-V63 HydrophobicContact CG1-CG2 4.01Å; V59-V63 WeakPolarHBondContact O-CB 3.46Å; V59-V63 VanDerWaalsContact O-CG2 3.22Å; V59-V63 WeakPolarHBondContact O-CG2 3.48Å; V59-V63 PolarHBondContact O-N 2.87Å; L60-V63 PolarHBondContact O-N 2.87Å; V63-N65 PolarHBondContact O-N 3.45Å; V63-N65 VanDerWaalsContact O-N 3.09Å; V63-L66 PolarHBondContact O-N 3.24Å; V63-L68 HydrophobicContact CG1-CD1 4.04Å; V63-L68 HydrophobicContact CG2-CD1 4.28Å; V63-L73 HydrophobicContact CG1-CD2 3.49Å; V63-L73 VanDerWaalsContact CG1-CD2 3.49Å; V63-L76 HydrophobicContact CG1-CD2 4.16Å; V63-L76 HydrophobicContact CG2-CD2 3.94Å
64Q82Confident84.5Confident141 Ų14160.1 Ų60.166%0.65931%0.306SS*.THydrogen-bonded Turntrans-58.1-23175.362.3-179.1-7.700113.8L60 Q61 V62L60-Q64 WeakPolarHBondContact O-CB 3.5Å; L60-Q64 WeakPolarHBondContact O-CG 3.21Å; L60-Q64 PolarHBondContact O-N 2.95Å; Q61-Q64 VanDerWaalsContact CA-NE2 3.31Å; Q61-Q64 WeakPolarHBondContact O-CG 3.47Å; Q61-Q64 PolarHBondContact O-NE2 3.26Å; V62-Q64 VanDerWaalsContact C-N 3.33Å; V62-Q64 PolarHBondContact O-N 3.44Å
65N78.4Confident84.7Confident128 Ų12861.8 Ų61.868%0.68431%0.312SS*.THydrogen-bonded Turntrans-95.7-6.2179-64.1-42.7000112.9Q61 V62 V63Q61-N65 PolarHBondContact O-ND2 3.01Å; V62-N65 PolarHBondContact O-N 3.07Å; V63-N65 PolarHBondContact O-N 3.45Å; V63-N65 VanDerWaalsContact O-N 3.09Å
66L79.1Confident84.7Confident17 Ų1757.4 Ų57.49%0.08929%0.291CS..SBendtrans-100.5140.6-177.9-60.8175.1000110.3N39 V41 V62 V63 L68 V153N39-L66 HydrophobicContact CB-CD2 3.95Å; V41-L66 HydrophobicContact CG2-CD1 4.16Å; V41-L66 HydrophobicContact CG2-CD2 4.26Å; V62-L66 HydrophobicContact CG1-CD1 4.03Å; V63-L66 PolarHBondContact O-N 3.24Å; L66-L68 HydrophobicContact CB-CD1 4.33Å; L66-L68 HydrophobicContact CB-CD2 4.36Å; L66-L68 HydrophobicContact CB-CG 3.92Å; L66-L68 HydrophobicContact CD1-CD1 4.46Å; L66-L68 PolarHBondContact O-N 3.13Å; L66-V153 HydrophobicContact CD1-CG2 3.98Å
67K78.7Confident84.8Confident127 Ų12758 Ų5855%0.55229%0.294SS*.  trans-91.689.5170.1-71179.7179.3169.90107.9N39N39-K67 PolarHBondContact ND2-O 3.12Å; N39-K67 PolarHBondContact OD1-N 3.33Å; N39-K67 PolarHBondContact OD1-O 2.99Å
68L81Confident85Confident13 Ų1353.8 Ų53.87%0.06827%0.271CS..  trans-99.7151.1179.7-64.3175000111.2V63 L66 L73 L149 D152V63-L68 HydrophobicContact CG1-CD1 4.04Å; V63-L68 HydrophobicContact CG2-CD1 4.28Å; L66-L68 HydrophobicContact CB-CD1 4.33Å; L66-L68 HydrophobicContact CB-CD2 4.36Å; L66-L68 HydrophobicContact CB-CG 3.92Å; L66-L68 HydrophobicContact CD1-CD1 4.46Å; L66-L68 PolarHBondContact O-N 3.13Å; L68-L73 HydrophobicContact CB-CD1 4.37Å; L68-L73 HydrophobicContact CB-CD2 4.13Å; L68-L73 HydrophobicContact CB-CG 4.02Å; L68-L73 HydrophobicContact CD1-CD2 4Å; L68-L149 HydrophobicContact CD1-CD2 3.63Å; L68-L149 HydrophobicContact CD2-CD2 4.39Å; L68-D152 HydrophobicContact CD2-CB 3.77Å
69P84.2Confident85.1Confident51 Ų5151.5 Ų51.533%0.33126%0.257SS..  trans-59.6140.5172.3-22.833.5000112.5H71 K72 L73 D152P69-H71 VanDerWaalsContact C-N 3.26Å; P69-H71 WeakPolarHBondContact CB-CE1 3.45Å; P69-H71 WeakPolarHBondContact CB-ND1 3.33Å; P69-H71 PolarHBondContact O-N 3.36Å; P69-H71 VanDerWaalsContact O-N 3.15Å; P69-K72 PolarHBondContact O-N 3.4Å; P69-L73 PolarHBondContact O-N 3.12Å; P69-D152 WeakPolarHBondContact CD-OD2 3.3Å
70D83.8Confident85.2Confident111 Ų11151.7 Ų51.759%0.59426%0.258SS*.Hα-helixtrans-54.4-39.1-176.5-65.4-17.4000113.3K72 L73 M74D70-K72 VanDerWaalsContact C-N 3.33Å; D70-K72 PolarHBondContact O-N 2.67Å; D70-L73 PolarHBondContact O-N 2.9Å; D70-M74 HydrophobicContact CB-CE 3.95Å; D70-M74 WeakPolarHBondContact O-CG 3.45Å; D70-M74 PolarHBondContact O-N 3.45Å
71H86.7Confident85.2Confident100 Ų10049.5 Ų49.546%0.46325%0.246SC..Hα-helixtrans-62.6-36.5179.968.7-85.4000113.2P69 M74 D75P69-H71 VanDerWaalsContact C-N 3.26Å; P69-H71 WeakPolarHBondContact CB-CE1 3.45Å; P69-H71 WeakPolarHBondContact CB-ND1 3.33Å; P69-H71 PolarHBondContact O-N 3.36Å; P69-H71 VanDerWaalsContact O-N 3.15Å; H71-M74 WeakPolarHBondContact O-CB 3.41Å; H71-M74 PolarHBondContact O-N 3Å; H71-D75 PolarHBondContact O-N 3.39Å; H71-D75 VanDerWaalsContact O-N 3.09Å
72K86.9Confident85.3Confident26 Ų2643.7 Ų43.711%0.11322%0.219CC..Hα-helixtrans-74.3-36.6177.9-60.8-168.7-177.8177.50111.3P69 D70 M74 D75 L76 S148 L149 D152P69-K72 PolarHBondContact O-N 3.4Å; D70-K72 VanDerWaalsContact C-N 3.33Å; D70-K72 PolarHBondContact O-N 2.67Å; K72-M74 VanDerWaalsContact C-N 3.34Å; K72-D75 PolarHBondContact O-N 3.28Å; K72-L76 WeakPolarHBondContact O-CB 3.34Å; K72-L76 PolarHBondContact O-N 3.47Å; K72-S148 WeakPolarHBondContact CD-OG 3.35Å; K72-S148 WeakPolarHBondContact CE-OG 3.49Å; K72-S148 PolarHBondContact NZ-O 3.33Å; K72-L149 HydrophobicContact CB-CD2 4.17Å; K72-L149 HydrophobicContact CD-CD2 4.48Å; K72-D152 WeakPolarHBondContact CD-OD2 3.24Å; K72-D152 VanDerWaalsContact CE-OD2 3.3Å; K72-D152 WeakPolarHBondContact CE-OD2 3.37Å; K72-D152 IonicContact NZ-OD1 3.02Å; K72-D152 PolarHBondContact NZ-OD1 3.32Å; K72-D152 IonicContact NZ-OD2 3Å; K72-D152 PolarHBondContact NZ-OD2 2.9Å
73L87.5Confident85.4Confident27 Ų2741.8 Ų41.814%0.14121%0.207CC..Hα-helixtrans-62.3-44.3171.4-68.9173.5000110.3V63 L68 P69 D70 D75 L76 Y77 P102V63-L73 HydrophobicContact CG1-CD2 3.49Å; V63-L73 VanDerWaalsContact CG1-CD2 3.49Å; L68-L73 HydrophobicContact CB-CD1 4.37Å; L68-L73 HydrophobicContact CB-CD2 4.13Å; L68-L73 HydrophobicContact CB-CG 4.02Å; L68-L73 HydrophobicContact CD1-CD2 4Å; P69-L73 PolarHBondContact O-N 3.12Å; D70-L73 PolarHBondContact O-N 2.9Å; L73-D75 VanDerWaalsContact C-N 3.34Å; L73-D75 PolarHBondContact O-N 3.28Å; L73-L76 PolarHBondContact O-N 2.84Å; L73-Y77 HydrophobicContact CD2-CE2 4.45Å; L73-Y77 WeakPolarHBondContact O-CB 3.5Å; L73-Y77 VanDerWaalsContact O-CD2 3.22Å; L73-Y77 WeakPolarHBondContact O-CD2 3.39Å; L73-Y77 PolarHBondContact O-N 3.28Å; L73-P102 HydrophobicContact CB-CB 4.12Å; L73-P102 HydrophobicContact CB-CG 4.12Å
74M88.8Confident85.5Confident13 Ų1343 Ų436%0.06421%0.213CC..Hα-helixtrans-56.1-47175-70168.7-163.400112D70 H71 K72 L76 Y77 E78 P102 A105 L106D70-M74 HydrophobicContact CB-CE 3.95Å; D70-M74 WeakPolarHBondContact O-CG 3.45Å; D70-M74 PolarHBondContact O-N 3.45Å; H71-M74 WeakPolarHBondContact O-CB 3.41Å; H71-M74 PolarHBondContact O-N 3Å; K72-M74 VanDerWaalsContact C-N 3.34Å; M74-L76 PolarHBondContact O-N 3.17Å; M74-Y77 PolarHBondContact O-N 2.94Å; M74-E78 VanDerWaalsContact O-CB 3.22Å; M74-E78 WeakPolarHBondContact O-CB 3.39Å; M74-E78 PolarHBondContact O-N 3.28Å; M74-P102 WeakPolarHBondContact CG-O 3.36Å; M74-A105 HydrophobicContact CE-CB 3.49Å; M74-A105 VanDerWaalsContact CE-CB 3.49Å; M74-L106 HydrophobicContact CB-CD1 4.02Å; M74-L106 HydrophobicContact CG-CB 4.04Å; M74-L106 HydrophobicContact CG-CD1 4.19Å; M74-L106 HydrophobicContact SD-CB 4.33Å; M74-L106 HydrophobicContact SD-CD1 4.07Å
75D88.1Confident85.7Confident50 Ų5036.7 Ų36.727%0.26718%0.184SC..Hα-helixtrans-65.2-38.9179.7-68-20000112.9H71 K72 L73 Q79 R113H71-D75 PolarHBondContact O-N 3.39Å; H71-D75 VanDerWaalsContact O-N 3.09Å; K72-D75 PolarHBondContact O-N 3.28Å; L73-D75 VanDerWaalsContact C-N 3.34Å; L73-D75 PolarHBondContact O-N 3.28Å; D75-Q79 PolarHBondContact O-N 2.72Å; D75-Q79 VanDerWaalsContact O-N 3.12Å; D75-R113 IonicContact OD1-CZ 2.77Å; D75-R113 IonicContact OD1-NH1 3.08Å; D75-R113 PolarHBondContact OD1-NH1 2.98Å; D75-R113 IonicContact OD1-NH2 3.33Å; D75-R113 PolarHBondContact OD1-NH2 3.49Å
76L89.3Confident86.1Confident0 Ų034.2 Ų34.20%017%0.169CC..Hα-helixtrans-64.8-51.7175.8177.267.8000111.4W56 V59 V63 K72 L73 M74 E78 Q79 I80 I145 L149W56-L76 HydrophobicContact CE3-CD1 4.11Å; W56-L76 HydrophobicContact CH2-CD1 4.37Å; W56-L76 HydrophobicContact CZ3-CD1 3.51Å; V59-L76 HydrophobicContact CG1-CD1 4.26Å; V59-L76 HydrophobicContact CG1-CD2 4.35Å; V63-L76 HydrophobicContact CG1-CD2 4.16Å; V63-L76 HydrophobicContact CG2-CD2 3.94Å; K72-L76 WeakPolarHBondContact O-CB 3.34Å; K72-L76 PolarHBondContact O-N 3.47Å; L73-L76 PolarHBondContact O-N 2.84Å; M74-L76 PolarHBondContact O-N 3.17Å; L76-E78 VanDerWaalsContact C-N 3.3Å; L76-E78 PolarHBondContact O-N 3.43Å; L76-Q79 PolarHBondContact O-N 3.28Å; L76-I80 HydrophobicContact CD1-CD1 4.37Å; L76-I80 HydrophobicContact CG-CD1 4.1Å; L76-I80 WeakPolarHBondContact O-CG1 3.4Å; L76-I80 PolarHBondContact O-N 2.96Å; L76-I145 HydrophobicContact CB-CG2 4.42Å; L76-I145 HydrophobicContact CD1-CG2 3.9Å; L76-L149 HydrophobicContact CD1-CD1 4.31Å; L76-L149 HydrophobicContact CD2-CD1 4.45Å
77Y89.5Confident86.4Confident41 Ų4139 Ų3916%0.16119%0.194CC..Hα-helixtrans-64.9-35.7179.8-84.2-101000111.5L60 L73 M74 Q79 I80 V81 T100 P102L60-Y77 HydrophobicContact CD2-CE1 4.32Å; L60-Y77 HydrophobicContact CD2-CE2 4.25Å; L73-Y77 HydrophobicContact CD2-CE2 4.45Å; L73-Y77 WeakPolarHBondContact O-CB 3.5Å; L73-Y77 VanDerWaalsContact O-CD2 3.22Å; L73-Y77 WeakPolarHBondContact O-CD2 3.39Å; L73-Y77 PolarHBondContact O-N 3.28Å; M74-Y77 PolarHBondContact O-N 2.94Å; Y77-Q79 PolarHBondContact O-N 2.97Å; Y77-I80 PolarHBondContact O-N 3.34Å; Y77-V81 VanDerWaalsContact O-CG2 3.31Å; Y77-V81 WeakPolarHBondContact O-CG2 3.42Å; Y77-V81 PolarHBondContact O-N 3.37Å; Y77-T100 HydrophobicContact CD1-CG2 4.09Å; Y77-T100 HydrophobicContact CE1-CG2 3.67Å; Y77-P102 HydrophobicContact CD2-CB 4Å; Y77-P102 HydrophobicContact CD2-CG 3.93Å; Y77-P102 HydrophobicContact CE2-CB 4.37Å; Y77-P102 HydrophobicContact CE2-CG 3.78Å; Y77-P102 HydrophobicContact CG-CB 4.2Å; Y77-P102 HydrophobicContact CG-CG 4.4Å
78E88.8Confident86.7Confident14 Ų1442.5 Ų42.57%0.06520%0.204CC..Hα-helixtrans-59.8-45.1172.8-177.9171.4146.400111.7M74 L76 V81 I82 R113 L117 R141M74-E78 VanDerWaalsContact O-CB 3.22Å; M74-E78 WeakPolarHBondContact O-CB 3.39Å; M74-E78 PolarHBondContact O-N 3.28Å; L76-E78 VanDerWaalsContact C-N 3.3Å; L76-E78 PolarHBondContact O-N 3.43Å; E78-V81 PolarHBondContact O-N 3.14Å; E78-I82 HydrophobicContact CG-CD1 4.06Å; E78-I82 WeakPolarHBondContact O-CG1 3.42Å; E78-I82 PolarHBondContact O-N 3.11Å; E78-R113 IonicContact OE2-CZ 2.86Å; E78-R113 VanDerWaalsContact OE2-CZ 3.22Å; E78-R113 IonicContact OE2-NE 3.72Å; E78-R113 PolarHBondContact OE2-NE 2.99Å; E78-R113 IonicContact OE2-NH2 3.48Å; E78-R113 PolarHBondContact OE2-NH2 2.67Å; E78-L117 HydrophobicContact CB-CD1 4.42Å; E78-L117 HydrophobicContact CG-CD1 3.83Å; E78-L117 HydrophobicContact CG-CD2 3.86Å; E78-L117 HydrophobicContact CG-CG 4.32Å; E78-R141 VanDerWaalsContact CG-NH2 3.33Å; E78-R141 IonicContact OE1-CZ 3.09Å; E78-R141 IonicContact OE1-NH1 2.7Å; E78-R141 IonicContact OE1-NH2 2.8Å; E78-R141 PolarHBondContact OE1-NH2 3.35Å; E78-R141 IonicContact OE2-NH2 2.81Å
79Q88Confident86.9Confident0 Ų047.2 Ų47.20%023%0.225CC..Hα-helixtrans-63.7-42.4176.6-178.161.323.900112.2W56 D75 L76 Y77 V81 I82 E83 Y132 R141 I145W56-Q79 HydrophobicContact CH2-CG 3.98Å; W56-Q79 HydrophobicContact CZ2-CG 3.89Å; D75-Q79 PolarHBondContact O-N 2.72Å; D75-Q79 VanDerWaalsContact O-N 3.12Å; L76-Q79 PolarHBondContact O-N 3.28Å; Y77-Q79 PolarHBondContact O-N 2.97Å; Q79-V81 VanDerWaalsContact C-N 3.3Å; Q79-V81 PolarHBondContact O-N 2.94Å; Q79-I82 PolarHBondContact O-N 3.21Å; Q79-E83 PolarHBondContact NE2-OE1 2.98Å; Q79-E83 WeakPolarHBondContact O-CG 3.36Å; Q79-E83 PolarHBondContact O-N 3.5Å; Q79-Y132 PolarHBondContact NE2-OH 3.1Å; Q79-R141 VanDerWaalsContact OE1-CG 3.25Å; Q79-I145 HydrophobicContact CB-CD1 3.38Å; Q79-I145 HydrophobicContact CG-CD1 3.77Å
80I88.7Confident87Confident4 Ų447.7 Ų47.72%0.02123%0.225CC..Hα-helixtrans-60.2-43.1177-66167.6000110.4W56 L60 L76 Y77 E83 L84 L96W56-I80 HydrophobicContact CB-CD1 4.38Å; W56-I80 HydrophobicContact CB-CG1 4.25Å; W56-I80 HydrophobicContact CD2-CD1 4.24Å; W56-I80 HydrophobicContact CD2-CG1 3.55Å; W56-I80 HydrophobicContact CE3-CD1 3.99Å; W56-I80 HydrophobicContact CE3-CG1 3.64Å; W56-I80 HydrophobicContact CG-CD1 4.43Å; W56-I80 HydrophobicContact CG-CG1 3.82Å; W56-I80 HydrophobicContact CZ3-CG1 4.23Å; L60-I80 HydrophobicContact CD1-CD1 4.29Å; L60-I80 HydrophobicContact CD2-CD1 3.91Å; L60-I80 HydrophobicContact CG-CD1 4.13Å; L76-I80 HydrophobicContact CD1-CD1 4.37Å; L76-I80 HydrophobicContact CG-CD1 4.1Å; L76-I80 WeakPolarHBondContact O-CG1 3.4Å; L76-I80 PolarHBondContact O-N 2.96Å; Y77-I80 PolarHBondContact O-N 3.34Å; I80-E83 PolarHBondContact O-N 2.9Å; I80-L84 HydrophobicContact CG2-CD1 3.94Å; I80-L84 HydrophobicContact CG2-CG 4.45Å; I80-L84 VanDerWaalsContact O-CG 3.31Å; I80-L84 WeakPolarHBondContact O-CG 3.22Å; I80-L84 PolarHBondContact O-N 3.02Å; I80-L96 HydrophobicContact CG2-CD1 3.86Å
81V87.8Confident87.2Confident1 Ų144.7 Ų44.71%0.00622%0.22CC..Hα-helixtrans-62.2-48177.6170.80000110.7Y77 E78 Q79 E83 L84 V85 L96 L97 L117Y77-V81 VanDerWaalsContact O-CG2 3.31Å; Y77-V81 WeakPolarHBondContact O-CG2 3.42Å; Y77-V81 PolarHBondContact O-N 3.37Å; E78-V81 PolarHBondContact O-N 3.14Å; Q79-V81 VanDerWaalsContact C-N 3.3Å; Q79-V81 PolarHBondContact O-N 2.94Å; V81-E83 VanDerWaalsContact C-N 3.28Å; V81-E83 PolarHBondContact O-N 3.38Å; V81-L84 PolarHBondContact O-N 3.29Å; V81-V85 HydrophobicContact CG1-CG2 4.46Å; V81-V85 WeakPolarHBondContact O-CG2 3.47Å; V81-V85 PolarHBondContact O-N 2.96Å; V81-L96 HydrophobicContact CG2-CB 4.33Å; V81-L97 HydrophobicContact CG1-CD1 4.02Å; V81-L97 HydrophobicContact CG2-CD1 4.46Å; V81-L117 HydrophobicContact CG1-CD2 4.37Å
82I86.2Confident87.2Confident1 Ų141.9 Ų41.91%0.00521%0.214CC..Hα-helixtrans-57.6-42.7178.7-69.1167000111E78 Q79 V85 E86 L117 F126 A131 Y132E78-I82 HydrophobicContact CG-CD1 4.06Å; E78-I82 WeakPolarHBondContact O-CG1 3.42Å; E78-I82 PolarHBondContact O-N 3.11Å; Q79-I82 PolarHBondContact O-N 3.21Å; I82-V85 PolarHBondContact O-N 3Å; I82-E86 PolarHBondContact O-N 3.43Å; I82-L117 HydrophobicContact CD1-CD2 4.21Å; I82-L117 HydrophobicContact CG1-CD2 3.78Å; I82-F126 HydrophobicContact CG2-CE2 4.09Å; I82-F126 HydrophobicContact CG2-CZ 4.08Å; I82-A131 HydrophobicContact CG2-CB 4.13Å; I82-Y132 HydrophobicContact CG2-CE1 4.43Å; I82-Y132 HydrophobicContact CG2-CE2 4.33Å
83E86.1Confident87.3Confident6 Ų640.6 Ų40.63%0.02821%0.209CC..Hα-helixtrans-71.1-34.1179.4-70.7-168.5-168.200113.7W56 Q79 I80 V81 V85 E86 L87 K138 R142W56-E83 WeakPolarHBondContact CZ2-OE1 3.21Å; W56-E83 PolarHBondContact NE1-OE2 3.42Å; Q79-E83 PolarHBondContact NE2-OE1 2.98Å; Q79-E83 WeakPolarHBondContact O-CG 3.36Å; Q79-E83 PolarHBondContact O-N 3.5Å; I80-E83 PolarHBondContact O-N 2.9Å; V81-E83 VanDerWaalsContact C-N 3.28Å; V81-E83 PolarHBondContact O-N 3.38Å; E83-V85 VanDerWaalsContact C-N 3.3Å; E83-E86 WeakPolarHBondContact O-CB 3.31Å; E83-E86 PolarHBondContact O-N 3.43Å; E83-L87 WeakPolarHBondContact O-CG 3.5Å; E83-L87 PolarHBondContact O-N 3.36Å; E83-K138 VanDerWaalsContact CD-CE 3.5Å; E83-K138 WeakPolarHBondContact OE1-CE 3.27Å; E83-R142 VanDerWaalsContact CD-NH2 3.26Å; E83-R142 IonicContact OE1-CZ 2.86Å; E83-R142 IonicContact OE1-NE 2.7Å; E83-R142 PolarHBondContact OE1-NE 3.22Å; E83-R142 IonicContact OE1-NH2 3.71Å; E83-R142 PolarHBondContact OE1-NH2 3.33Å; E83-R142 IonicContact OE2-CZ 3.5Å; E83-R142 IonicContact OE2-NE 3.87Å; E83-R142 IonicContact OE2-NH2 2.69Å; E83-R142 PolarHBondContact OE2-NH2 3.01Å
84L86.8Confident87.3Confident31 Ų3145.3 Ų45.316%0.16223%0.225CC..Hα-helixtrans-67.4-33.6171.9-71.1169.1000111.9I80 V81 L87 R88 E89 A92 A93 L96I80-L84 HydrophobicContact CG2-CD1 3.94Å; I80-L84 HydrophobicContact CG2-CG 4.45Å; I80-L84 VanDerWaalsContact O-CG 3.31Å; I80-L84 WeakPolarHBondContact O-CG 3.22Å; I80-L84 PolarHBondContact O-N 3.02Å; V81-L84 PolarHBondContact O-N 3.29Å; L84-L87 PolarHBondContact O-N 2.87Å; L84-R88 PolarHBondContact O-N 2.98Å; L84-E89 HydrophobicContact CD2-CB 4.17Å; L84-E89 PolarHBondContact O-N 3.42Å; L84-A92 HydrophobicContact CD1-CB 4.28Å; L84-A92 HydrophobicContact CD2-CB 4.38Å; L84-A93 HydrophobicContact CB-CB 3.79Å; L84-L96 HydrophobicContact CD1-CD1 3.29Å
85V85.9Confident87.4Confident9 Ų947.8 Ų47.86%0.05524%0.24CC..Hα-helixtrans-65.6-42.3171.4-174.90000110.7V81 I82 E83 L87 R88 L90 A93 L121 F126V81-V85 HydrophobicContact CG1-CG2 4.46Å; V81-V85 WeakPolarHBondContact O-CG2 3.47Å; V81-V85 PolarHBondContact O-N 2.96Å; I82-V85 PolarHBondContact O-N 3Å; E83-V85 VanDerWaalsContact C-N 3.3Å; V85-L87 VanDerWaalsContact C-N 3.32Å; V85-L87 PolarHBondContact O-N 3.33Å; V85-R88 WeakPolarHBondContact O-CA 3.43Å; V85-R88 PolarHBondContact O-N 3.26Å; V85-L90 HydrophobicContact CG1-CD2 4.31Å; V85-A93 HydrophobicContact CG2-CB 4.21Å; V85-L121 HydrophobicContact CG2-CD2 3.47Å; V85-L121 VanDerWaalsContact CG2-CD2 3.47Å; V85-L121 HydrophobicContact CG2-CG 4.04Å; V85-F126 HydrophobicContact CB-CD2 4.25Å; V85-F126 HydrophobicContact CG1-CD2 3.81Å; V85-F126 HydrophobicContact CG1-CE2 4.49Å
86E86Confident87.4Confident76 Ų7647.3 Ų47.336%0.35524%0.237SC..Hα-helixtrans-59.8-41.5175.8-171.4-174.2171.900111.9I82 E83 R88 F126 K138I82-E86 PolarHBondContact O-N 3.43Å; E83-E86 WeakPolarHBondContact O-CB 3.31Å; E83-E86 PolarHBondContact O-N 3.43Å; E86-R88 PolarHBondContact O-N 2.9Å; E86-F126 HydrophobicContact CB-CD1 4.19Å; E86-F126 HydrophobicContact CB-CE1 3.97Å; E86-F126 HydrophobicContact CB-CE2 4.33Å; E86-F126 HydrophobicContact CB-CG 4.46Å; E86-F126 HydrophobicContact CB-CZ 4.03Å; E86-F126 HydrophobicContact CG-CD1 4.02Å; E86-F126 HydrophobicContact CG-CE1 3.8Å; E86-F126 HydrophobicContact CG-CZ 4.33Å; E86-K138 IonicContact OE1-NZ 3.53Å; E86-K138 PolarHBondContact OE1-NZ 2.95Å; E86-K138 WeakPolarHBondContact OE2-CD 3.26Å; E86-K138 WeakPolarHBondContact OE2-CE 3.4Å; E86-K138 IonicContact OE2-NZ 3.57Å; E86-K138 PolarHBondContact OE2-NZ 2.93Å
87L85.9Confident87.4Confident119 Ų11947.5 Ų47.562%0.62324%0.238SC*.THydrogen-bonded Turntrans-74-1.4175.2-67.7173.7000113.9E83 L84 V85 E89E83-L87 WeakPolarHBondContact O-CG 3.5Å; E83-L87 PolarHBondContact O-N 3.36Å; L84-L87 PolarHBondContact O-N 2.87Å; V85-L87 VanDerWaalsContact C-N 3.32Å; V85-L87 PolarHBondContact O-N 3.33Å; L87-E89 HydrophobicContact CB-CG 4.41Å; L87-E89 PolarHBondContact O-N 3.33Å
88R83.6Confident87.3Confident199 Ų19953.9 Ų53.975%0.75126%0.262SS*.THydrogen-bonded Turntrans60.919.7-174.7-58.8-174.6174.8-168-1.9114.9L84 V85 E86 L90L84-R88 PolarHBondContact O-N 2.98Å; V85-R88 WeakPolarHBondContact O-CA 3.43Å; V85-R88 PolarHBondContact O-N 3.26Å; E86-R88 PolarHBondContact O-N 2.9Å; R88-L90 PolarHBondContact O-N 3.25Å
89E86.2Confident87.3Confident112 Ų11260.3 Ų60.352%0.52329%0.292SS..  trans-82.860.7173.9-72-65.9168.200110.7L84 L87 G91 A92 A93L84-E89 HydrophobicContact CD2-CB 4.17Å; L84-E89 PolarHBondContact O-N 3.42Å; L87-E89 HydrophobicContact CB-CG 4.41Å; L87-E89 PolarHBondContact O-N 3.33Å; E89-G91 PolarHBondContact O-N 2.87Å; E89-A92 HydrophobicContact CB-CB 4.33Å; E89-A92 PolarHBondContact O-N 2.83Å; E89-A93 PolarHBondContact O-N 3.15Å
90L86.1Confident87.3Confident61 Ų6161.3 Ų61.332%0.31930%0.298SS..Hα-helixtrans-61.2-30.5-173.6-59.4179.8000112.7V85 R88 R94 L121V85-L90 HydrophobicContact CG1-CD2 4.31Å; R88-L90 PolarHBondContact O-N 3.25Å; L90-R94 WeakPolarHBondContact O-CB 3.39Å; L90-R94 WeakPolarHBondContact O-CG 3.17Å; L90-R94 PolarHBondContact O-N 3.08Å; L90-L121 HydrophobicContact CD2-CD2 4.4Å
91G87.5Confident87.2Confident48 Ų4867.1 Ų67.150%0.49533%0.33SS..Hα-helixtrans-65.7-47.9177.300000112.4E89 T95E89-G91 PolarHBondContact O-N 2.87Å; G91-T95 WeakPolarHBondContact O-CB 3.11Å; G91-T95 PolarHBondContact O-N 3.48Å; G91-T95 VanDerWaalsContact O-N 3.1Å; G91-T95 PolarHBondContact O-OG1 3.32Å
92A88.1Confident87.2Confident41 Ų4168.1 Ų68.134%0.33934%0.336SS..Hα-helixtrans-65.2-44.6176.900000111L84 E89 R94 T95 L96L84-A92 HydrophobicContact CD1-CB 4.28Å; L84-A92 HydrophobicContact CD2-CB 4.38Å; E89-A92 HydrophobicContact CB-CB 4.33Å; E89-A92 PolarHBondContact O-N 2.83Å; A92-R94 PolarHBondContact O-N 3.16Å; A92-T95 PolarHBondContact O-N 3.19Å; A92-L96 PolarHBondContact O-N 3.4Å
93A88.2Confident87.2Confident0 Ų068.1 Ų68.10%034%0.336CS..Hα-helixtrans-62.2-42.6179.800000112.5L84 V85 E89 T95 L96 L97 L121L84-A93 HydrophobicContact CB-CB 3.79Å; V85-A93 HydrophobicContact CG2-CB 4.21Å; E89-A93 PolarHBondContact O-N 3.15Å; A93-T95 VanDerWaalsContact C-N 3.35Å; A93-T95 PolarHBondContact O-N 2.99Å; A93-L96 PolarHBondContact O-N 3.12Å; A93-L97 WeakPolarHBondContact O-CB 3.4Å; A93-L97 PolarHBondContact O-N 3.27Å; A93-L121 HydrophobicContact CB-CD2 3.51Å
94R88.7Confident87.4Confident126 Ų12671.2 Ų71.248%0.47535%0.352SS..Hα-helixtrans-64.4-38.6174.7-76.3173.7-178-179.92.5112.7L90 A92 R98 L121L90-R94 WeakPolarHBondContact O-CB 3.39Å; L90-R94 WeakPolarHBondContact O-CG 3.17Å; L90-R94 PolarHBondContact O-N 3.08Å; A92-R94 PolarHBondContact O-N 3.16Å; R94-R98 WeakPolarHBondContact O-CG 3.27Å; R94-R98 PolarHBondContact O-N 2.98Å; R94-L121 HydrophobicContact CG-CD1 4.42Å; R94-L121 HydrophobicContact CG-CD2 4.35Å
95T89.8Confident87.4Confident64 Ų6471 Ų7139%0.39336%0.355SS..Hα-helixtrans-65.2-49.1178.2-56.40000110.3G91 A92 A93 L97 R98 Q99G91-T95 WeakPolarHBondContact O-CB 3.11Å; G91-T95 PolarHBondContact O-N 3.48Å; G91-T95 VanDerWaalsContact O-N 3.1Å; G91-T95 PolarHBondContact O-OG1 3.32Å; A92-T95 PolarHBondContact O-N 3.19Å; A93-T95 VanDerWaalsContact C-N 3.35Å; A93-T95 PolarHBondContact O-N 2.99Å; T95-L97 PolarHBondContact O-N 3.43Å; T95-R98 PolarHBondContact O-N 3.39Å; T95-Q99 VanDerWaalsContact CG2-CD 3.48Å; T95-Q99 HydrophobicContact CG2-CG 4.23Å; T95-Q99 VanDerWaalsContact O-CB 3.3Å; T95-Q99 WeakPolarHBondContact O-CB 3.49Å; T95-Q99 WeakPolarHBondContact O-CG 3.45Å; T95-Q99 PolarHBondContact O-N 3.49Å
96L88.8Confident87.6Confident40 Ų4070.6 Ų70.621%0.20935%0.353CS..Hα-helixtrans-60.6-44.8176.6-74.7173.7000112.4I80 V81 L84 A92 A93 R98 T100I80-L96 HydrophobicContact CG2-CD1 3.86Å; V81-L96 HydrophobicContact CG2-CB 4.33Å; L84-L96 HydrophobicContact CD1-CD1 3.29Å; A92-L96 PolarHBondContact O-N 3.4Å; A93-L96 PolarHBondContact O-N 3.12Å; L96-R98 PolarHBondContact O-N 3.13Å; L96-T100 HydrophobicContact CB-CG2 4.42Å; L96-T100 HydrophobicContact CD2-CG2 3.68Å; L96-T100 WeakPolarHBondContact O-CB 3.37Å; L96-T100 WeakPolarHBondContact O-CG2 3.24Å; L96-T100 PolarHBondContact O-N 3.06Å; L96-T100 PolarHBondContact O-OG1 2.79Å
97L88.4Confident87.7Confident4 Ų472.3 Ų72.32%0.02136%0.359CS..Hα-helixtrans-61.4-27.8-179.7-163100.8000113.4V81 A93 T95 M103 Y114 L117 E118 L121V81-L97 HydrophobicContact CG1-CD1 4.02Å; V81-L97 HydrophobicContact CG2-CD1 4.46Å; A93-L97 WeakPolarHBondContact O-CB 3.4Å; A93-L97 PolarHBondContact O-N 3.27Å; T95-L97 PolarHBondContact O-N 3.43Å; L97-M103 HydrophobicContact CD1-CE 3.62Å; L97-M103 HydrophobicContact CG-CE 4.27Å; L97-Y114 HydrophobicContact CD1-CE2 4.28Å; L97-Y114 HydrophobicContact CD2-CE1 4.13Å; L97-Y114 HydrophobicContact CD2-CE2 4Å; L97-Y114 WeakPolarHBondContact CD2-OH 3.36Å; L97-Y114 HydrophobicContact CG-CE2 3.76Å; L97-Y114 PolarHBondContact O-OH 3.14Å; L97-Y114 VanDerWaalsContact O-OH 3.08Å; L97-L117 HydrophobicContact CD1-CB 3.69Å; L97-L117 HydrophobicContact CD1-CD1 4Å; L97-L117 HydrophobicContact CD1-CG 4.49Å; L97-E118 HydrophobicContact CD2-CG 3.66Å; L97-L121 HydrophobicContact CB-CD1 4.27Å; L97-L121 HydrophobicContact CD1-CD1 4.12Å; L97-L121 HydrophobicContact CD2-CD1 3.85Å; L97-L121 HydrophobicContact CG-CD1 4.3Å
98R87.8Confident87.8Confident176 Ų17674.2 Ų74.266%0.66437%0.365SS*.Hα-helixtrans-102-29.9-175.4-70.8-177.8177-175.2-0.6114.6R94 T95 L96R94-R98 WeakPolarHBondContact O-CG 3.27Å; R94-R98 PolarHBondContact O-N 2.98Å; T95-R98 PolarHBondContact O-N 3.39Å; L96-R98 PolarHBondContact O-N 3.13Å
99Q89.6Confident88Confident148 Ų14867.4 Ų67.469%0.69235%0.35SS*.Hα-helixtrans-103.7-11.6-170.1-64.7-174.8-9.500114.1T95T95-Q99 VanDerWaalsContact CG2-CD 3.48Å; T95-Q99 HydrophobicContact CG2-CG 4.23Å; T95-Q99 VanDerWaalsContact O-CB 3.3Å; T95-Q99 WeakPolarHBondContact O-CB 3.49Å; T95-Q99 WeakPolarHBondContact O-CG 3.45Å; T95-Q99 PolarHBondContact O-N 3.49Å
100T87.6Confident88.2Confident21 Ų2167.8 Ų67.813%0.12935%0.348CS..  trans-95.2132.7-175.562.50000111.3Y77 L96 P102 M103 I104Y77-T100 HydrophobicContact CD1-CG2 4.09Å; Y77-T100 HydrophobicContact CE1-CG2 3.67Å; L96-T100 HydrophobicContact CB-CG2 4.42Å; L96-T100 HydrophobicContact CD2-CG2 3.68Å; L96-T100 WeakPolarHBondContact O-CB 3.37Å; L96-T100 WeakPolarHBondContact O-CG2 3.24Å; L96-T100 PolarHBondContact O-N 3.06Å; L96-T100 PolarHBondContact O-OG1 2.79Å; T100-P102 VanDerWaalsContact C-CD 3.49Å; T100-M103 PolarHBondContact O-N 3.19Å; T100-M103 VanDerWaalsContact O-N 3.12Å; T100-M103 WeakPolarHBondContact OG1-CB 3.38Å; T100-M103 WeakPolarHBondContact OG1-CG 3.31Å; T100-I104 PolarHBondContact O-N 3.29Å; T100-I104 VanDerWaalsContact O-N 3.16Å
101D87Confident88.3Confident127 Ų12768.9 Ų68.968%0.67936%0.359SS*.Hα-helixtrans-57.2-40.9-179.5-59.6-45.3000113.3M103 I104 A105D101-M103 VanDerWaalsContact C-N 3.26Å; D101-M103 PolarHBondContact O-N 2.77Å; D101-I104 PolarHBondContact O-N 2.91Å; D101-A105 PolarHBondContact O-N 2.92Å
102P86.9Confident88.3Confident22 Ų2274.7 Ų74.714%0.14337%0.373CS..Hα-helixtrans-60.1-34.1176.5-26.637.2000113.4L73 M74 Y77 T100 A105 L106L73-P102 HydrophobicContact CB-CB 4.12Å; L73-P102 HydrophobicContact CB-CG 4.12Å; M74-P102 WeakPolarHBondContact CG-O 3.36Å; Y77-P102 HydrophobicContact CD2-CB 4Å; Y77-P102 HydrophobicContact CD2-CG 3.93Å; Y77-P102 HydrophobicContact CE2-CB 4.37Å; Y77-P102 HydrophobicContact CE2-CG 3.78Å; Y77-P102 HydrophobicContact CG-CB 4.2Å; Y77-P102 HydrophobicContact CG-CG 4.4Å; T100-P102 VanDerWaalsContact C-CD 3.49Å; P102-A105 PolarHBondContact O-N 3.07Å; P102-L106 WeakPolarHBondContact O-CB 3.33Å; P102-L106 PolarHBondContact O-N 3.32Å
103M87.3Confident88.2Confident0 Ų076.2 Ų76.20%037%0.37CS..Hα-helixtrans-77.7-32.3179-65.9-55.5-5500112.4L97 T100 D101 A105 L106 K107 Y114 L117L97-M103 HydrophobicContact CD1-CE 3.62Å; L97-M103 HydrophobicContact CG-CE 4.27Å; T100-M103 PolarHBondContact O-N 3.19Å; T100-M103 VanDerWaalsContact O-N 3.12Å; T100-M103 WeakPolarHBondContact OG1-CB 3.38Å; T100-M103 WeakPolarHBondContact OG1-CG 3.31Å; D101-M103 VanDerWaalsContact C-N 3.26Å; D101-M103 PolarHBondContact O-N 2.77Å; M103-A105 VanDerWaalsContact C-N 3.33Å; M103-L106 HydrophobicContact CE-CD2 3.54Å; M103-L106 PolarHBondContact O-N 3.29Å; M103-L106 HydrophobicContact SD-CD2 4.16Å; M103-K107 PolarHBondContact O-N 2.96Å; M103-Y114 HydrophobicContact CE-CD2 4.15Å; M103-Y114 HydrophobicContact CE-CE2 4.28Å; M103-L117 HydrophobicContact CE-CD1 3.54Å
104I88.5Confident88.2Confident72 Ų7276.8 Ų76.837%0.36937%0.372SS..Hα-helixtrans-65-42.5170.7-63.2168.7000109.7T100 D101 K107 Q108T100-I104 PolarHBondContact O-N 3.29Å; T100-I104 VanDerWaalsContact O-N 3.16Å; D101-I104 PolarHBondContact O-N 2.91Å; I104-K107 WeakPolarHBondContact O-CB 3.16Å; I104-K107 PolarHBondContact O-N 3.25Å; I104-Q108 WeakPolarHBondContact O-CG 3.23Å; I104-Q108 PolarHBondContact O-N 3.32Å
105A87.6Confident88.1Confident27 Ų2772.7 Ų72.722%0.22337%0.365CS..Hα-helixtrans-64.3-41.6174.500000111.7M74 D101 P102 M103 K107 Q108 A109M74-A105 HydrophobicContact CE-CB 3.49Å; M74-A105 VanDerWaalsContact CE-CB 3.49Å; D101-A105 PolarHBondContact O-N 2.92Å; P102-A105 PolarHBondContact O-N 3.07Å; M103-A105 VanDerWaalsContact C-N 3.33Å; A105-K107 VanDerWaalsContact C-N 3.31Å; A105-K107 PolarHBondContact O-N 3.05Å; A105-Q108 PolarHBondContact O-N 3.22Å; A105-A109 WeakPolarHBondContact O-CB 3.35Å; A105-A109 PolarHBondContact O-N 3.04Å
106L89.1Confident87.9Confident0 Ų073.1 Ų73.10%036%0.363CS..Hα-helixtrans-58.6-42.7174.2-17574.1000111.5M74 P102 M103 Q108 A109 Y110 R113 L117M74-L106 HydrophobicContact CB-CD1 4.02Å; M74-L106 HydrophobicContact CG-CB 4.04Å; M74-L106 HydrophobicContact CG-CD1 4.19Å; M74-L106 HydrophobicContact SD-CB 4.33Å; M74-L106 HydrophobicContact SD-CD1 4.07Å; P102-L106 WeakPolarHBondContact O-CB 3.33Å; P102-L106 PolarHBondContact O-N 3.32Å; M103-L106 HydrophobicContact CE-CD2 3.54Å; M103-L106 PolarHBondContact O-N 3.29Å; M103-L106 HydrophobicContact SD-CD2 4.16Å; L106-Q108 VanDerWaalsContact C-N 3.27Å; L106-Q108 PolarHBondContact O-N 3.19Å; L106-A109 PolarHBondContact O-N 3.22Å; L106-Y110 HydrophobicContact CD1-CD2 4.11Å; L106-Y110 CarbonylContact O-C 3.53Å; L106-Y110 WeakPolarHBondContact O-CA 3.2Å; L106-Y110 PolarHBondContact O-N 3.4Å; L106-R113 HydrophobicContact CD1-CB 4.32Å; L106-R113 HydrophobicContact CD2-CB 4.44Å; L106-L117 HydrophobicContact CD2-CD1 4.02Å
107K88.9Confident87.7Confident112 Ų11271.2 Ų71.249%0.48735%0.353SS..Hα-helixtrans-60.3-37177.7-174.3177-178.7169.60112.6M103 I104 A105 Y114M103-K107 PolarHBondContact O-N 2.96Å; I104-K107 WeakPolarHBondContact O-CB 3.16Å; I104-K107 PolarHBondContact O-N 3.25Å; A105-K107 VanDerWaalsContact C-N 3.31Å; A105-K107 PolarHBondContact O-N 3.05Å; K107-Y114 HydrophobicContact CB-CD1 4.24Å; K107-Y114 HydrophobicContact CB-CD2 3.68Å; K107-Y114 HydrophobicContact CB-CE2 4Å; K107-Y114 HydrophobicContact CB-CG 3.81Å; K107-Y114 HydrophobicContact CD-CD1 4.07Å; K107-Y114 HydrophobicContact CD-CE1 3.79Å; K107-Y114 HydrophobicContact CD-CE2 4.39Å; K107-Y114 HydrophobicContact CD-CG 4.48Å; K107-Y114 HydrophobicContact CG-CD1 3.9Å; K107-Y114 HydrophobicContact CG-CD2 4.26Å; K107-Y114 HydrophobicContact CG-CE1 4.13Å; K107-Y114 HydrophobicContact CG-CE2 4.49Å; K107-Y114 HydrophobicContact CG-CG 3.95Å
108Q88.2Confident87.6Confident159 Ų15974.8 Ų74.874%0.74337%0.369SS*.Hα-helixtrans-77.7-41.7179.7-67.8178.43.700112.1I104 A105 L106I104-Q108 WeakPolarHBondContact O-CG 3.23Å; I104-Q108 PolarHBondContact O-N 3.32Å; A105-Q108 PolarHBondContact O-N 3.22Å; L106-Q108 VanDerWaalsContact C-N 3.27Å; L106-Q108 PolarHBondContact O-N 3.19Å
109A88.6Confident87.5Confident55 Ų5571.1 Ų71.146%0.45536%0.363SS..Hα-helixtrans-81.5-39.7-17600000113.5A105 L106A105-A109 WeakPolarHBondContact O-CB 3.35Å; A105-A109 PolarHBondContact O-N 3.04Å; L106-A109 PolarHBondContact O-N 3.22Å
110Y89Confident87.2Confident121 Ų12164.5 Ų64.548%0.47533%0.332SS..  trans-137.675.1-173.7-58.4-74.1000111L106 E112 R113 Y114L106-Y110 HydrophobicContact CD1-CD2 4.11Å; L106-Y110 CarbonylContact O-C 3.53Å; L106-Y110 WeakPolarHBondContact O-CA 3.2Å; L106-Y110 PolarHBondContact O-N 3.4Å; Y110-E112 PolarHBondContact O-N 2.87Å; Y110-R113 PolarHBondContact O-N 2.92Å; Y110-R113 VanDerWaalsContact O-N 3.16Å; Y110-Y114 PolarHBondContact O-N 3.2Å
111P87.8Confident87Confident84 Ų8464 Ų6455%0.54533%0.329SS..Hα-helixtrans-60.3-30.5-175.523.2-33.8000113.4Y114 A115P111-Y114 PolarHBondContact O-N 3.44Å; P111-A115 WeakPolarHBondContact O-CB 3.32Å; P111-A115 PolarHBondContact O-N 2.98Å
112E87.8Confident86.7Confident169 Ų16961.6 Ų61.679%0.7933%0.327SS*.Hα-helixtrans-65.7-41.4177.6-62.5-174.6175.900112.7Y110 A115 H116Y110-E112 PolarHBondContact O-N 2.87Å; E112-A115 PolarHBondContact O-N 3.49Å; E112-H116 WeakPolarHBondContact O-CB 3.35Å; E112-H116 PolarHBondContact O-N 2.86Å
113R87.1Confident86.2Confident73 Ų7365.2 Ų65.228%0.27534%0.337SS..Hα-helixtrans-64.4-43.4176.1-72.9175.962.3175.81.6110.9D75 E78 L106 Y110 H116 L117D75-R113 IonicContact OD1-CZ 2.77Å; D75-R113 IonicContact OD1-NH1 3.08Å; D75-R113 PolarHBondContact OD1-NH1 2.98Å; D75-R113 IonicContact OD1-NH2 3.33Å; D75-R113 PolarHBondContact OD1-NH2 3.49Å; E78-R113 IonicContact OE2-CZ 2.86Å; E78-R113 VanDerWaalsContact OE2-CZ 3.22Å; E78-R113 IonicContact OE2-NE 3.72Å; E78-R113 PolarHBondContact OE2-NE 2.99Å; E78-R113 IonicContact OE2-NH2 3.48Å; E78-R113 PolarHBondContact OE2-NH2 2.67Å; L106-R113 HydrophobicContact CD1-CB 4.32Å; L106-R113 HydrophobicContact CD2-CB 4.44Å; Y110-R113 PolarHBondContact O-N 2.92Å; Y110-R113 VanDerWaalsContact O-N 3.16Å; R113-H116 WeakPolarHBondContact O-CB 3.33Å; R113-H116 PolarHBondContact O-N 3.42Å; R113-L117 WeakPolarHBondContact O-CG 3.47Å; R113-L117 PolarHBondContact O-N 2.64Å
114Y87.6Confident85.4Confident13 Ų1370.5 Ų70.55%0.05137%0.374CS..Hα-helixtrans-63.6-44.2176.9-168.6-90.3000111.9L97 M103 K107 Y110 P111 H116 L117 E118L97-Y114 HydrophobicContact CD1-CE2 4.28Å; L97-Y114 HydrophobicContact CD2-CE1 4.13Å; L97-Y114 HydrophobicContact CD2-CE2 4Å; L97-Y114 WeakPolarHBondContact CD2-OH 3.36Å; L97-Y114 HydrophobicContact CG-CE2 3.76Å; L97-Y114 PolarHBondContact O-OH 3.14Å; L97-Y114 VanDerWaalsContact O-OH 3.08Å; M103-Y114 HydrophobicContact CE-CD2 4.15Å; M103-Y114 HydrophobicContact CE-CE2 4.28Å; K107-Y114 HydrophobicContact CB-CD1 4.24Å; K107-Y114 HydrophobicContact CB-CD2 3.68Å; K107-Y114 HydrophobicContact CB-CE2 4Å; K107-Y114 HydrophobicContact CB-CG 3.81Å; K107-Y114 HydrophobicContact CD-CD1 4.07Å; K107-Y114 HydrophobicContact CD-CE1 3.79Å; K107-Y114 HydrophobicContact CD-CE2 4.39Å; K107-Y114 HydrophobicContact CD-CG 4.48Å; K107-Y114 HydrophobicContact CG-CD1 3.9Å; K107-Y114 HydrophobicContact CG-CD2 4.26Å; K107-Y114 HydrophobicContact CG-CE1 4.13Å; K107-Y114 HydrophobicContact CG-CE2 4.49Å; K107-Y114 HydrophobicContact CG-CG 3.95Å; Y110-Y114 PolarHBondContact O-N 3.2Å; P111-Y114 PolarHBondContact O-N 3.44Å; Y114-H116 VanDerWaalsContact C-N 3.28Å; Y114-H116 PolarHBondContact O-N 3.21Å; Y114-L117 PolarHBondContact O-N 3.33Å; Y114-E118 HydrophobicContact CD1-CG 4.04Å; Y114-E118 VanDerWaalsContact CE1-CD 3.42Å; Y114-E118 HydrophobicContact CE1-CG 3.74Å; Y114-E118 WeakPolarHBondContact CE1-OE1 3.22Å; Y114-E118 PolarHBondContact O-N 3.26Å
115A87.2Confident84.6Confident40 Ų4073.6 Ų73.633%0.33138%0.382SS..Hα-helixtrans-62.3-35.9176.600000112.2P111 E112 E118 N119P111-A115 WeakPolarHBondContact O-CB 3.32Å; P111-A115 PolarHBondContact O-N 2.98Å; E112-A115 PolarHBondContact O-N 3.49Å; A115-E118 PolarHBondContact O-N 3.27Å; A115-N119 WeakPolarHBondContact O-CB 3.3Å; A115-N119 PolarHBondContact O-N 2.91Å; A115-N119 PolarHBondContact O-ND2 3.45Å
116H86Confident84.1Confident72 Ų7274.4 Ų74.433%0.33338%0.381SS..Hα-helixtrans-61-44.6173.5-179.470.3000112E112 R113 Y114 N119 L120 E130E112-H116 WeakPolarHBondContact O-CB 3.35Å; E112-H116 PolarHBondContact O-N 2.86Å; R113-H116 WeakPolarHBondContact O-CB 3.33Å; R113-H116 PolarHBondContact O-N 3.42Å; Y114-H116 VanDerWaalsContact C-N 3.28Å; Y114-H116 PolarHBondContact O-N 3.21Å; H116-N119 WeakPolarHBondContact O-CB 3.45Å; H116-N119 PolarHBondContact O-N 3.46Å; H116-L120 WeakPolarHBondContact O-CG 3.47Å; H116-L120 PolarHBondContact O-N 2.87Å; H116-E130 PolarHBondContact CE1-O 3.45Å; H116-E130 PolarHBondContact NE2-O 3.5Å
117L84.2Confident83.4Confident1 Ų176.9 Ų76.91%0.00539%0.394CS..Hα-helixtrans-66.7-38.8176.5-62.9169.1000112.8E78 V81 I82 L97 M103 L106 R113 Y114 N119 L120 L121E78-L117 HydrophobicContact CB-CD1 4.42Å; E78-L117 HydrophobicContact CG-CD1 3.83Å; E78-L117 HydrophobicContact CG-CD2 3.86Å; E78-L117 HydrophobicContact CG-CG 4.32Å; V81-L117 HydrophobicContact CG1-CD2 4.37Å; I82-L117 HydrophobicContact CD1-CD2 4.21Å; I82-L117 HydrophobicContact CG1-CD2 3.78Å; L97-L117 HydrophobicContact CD1-CB 3.69Å; L97-L117 HydrophobicContact CD1-CD1 4Å; L97-L117 HydrophobicContact CD1-CG 4.49Å; M103-L117 HydrophobicContact CE-CD1 3.54Å; L106-L117 HydrophobicContact CD2-CD1 4.02Å; R113-L117 WeakPolarHBondContact O-CG 3.47Å; R113-L117 PolarHBondContact O-N 2.64Å; Y114-L117 PolarHBondContact O-N 3.33Å; L117-N119 VanDerWaalsContact C-N 3.32Å; L117-N119 PolarHBondContact O-N 3.21Å; L117-L120 HydrophobicContact CD2-CD1 4.43Å; L117-L120 PolarHBondContact O-N 2.91Å; L117-L121 WeakPolarHBondContact O-CG 3.42Å; L117-L121 PolarHBondContact O-N 3.43Å
118E86.3Confident82.4Confident78 Ų7875.1 Ų75.136%0.36439%0.394SS..Hα-helixtrans-62.3-40173-74.6-166.1139.100111.9L97 Y114 A115 L121 A122L97-E118 HydrophobicContact CD2-CG 3.66Å; Y114-E118 HydrophobicContact CD1-CG 4.04Å; Y114-E118 VanDerWaalsContact CE1-CD 3.42Å; Y114-E118 HydrophobicContact CE1-CG 3.74Å; Y114-E118 WeakPolarHBondContact CE1-OE1 3.22Å; Y114-E118 PolarHBondContact O-N 3.26Å; A115-E118 PolarHBondContact O-N 3.27Å; E118-L121 PolarHBondContact O-N 2.97Å; E118-A122 WeakPolarHBondContact O-CB 3.45Å; E118-A122 PolarHBondContact O-N 3.36Å
119N85.4Confident81.5Confident99 Ų9978 Ų7853%0.52940%0.398SS..Hα-helixtrans-64.3-41.9175.4-74.3-28.5000111.9A115 H116 L117 L121 A122 R123A115-N119 WeakPolarHBondContact O-CB 3.3Å; A115-N119 PolarHBondContact O-N 2.91Å; A115-N119 PolarHBondContact O-ND2 3.45Å; H116-N119 WeakPolarHBondContact O-CB 3.45Å; H116-N119 PolarHBondContact O-N 3.46Å; L117-N119 VanDerWaalsContact C-N 3.32Å; L117-N119 PolarHBondContact O-N 3.21Å; N119-L121 VanDerWaalsContact C-N 3.31Å; N119-L121 PolarHBondContact O-N 3.41Å; N119-A122 PolarHBondContact O-N 2.98Å; N119-R123 WeakPolarHBondContact O-CG 3.3Å; N119-R123 PolarHBondContact O-N 3.09Å
120L83.6Confident80.7Confident10 Ų1078.5 Ų78.55%0.05239%0.391CS..Hα-helixtrans-62.1-38.8174.3-70.5176.1000111.8H116 L117 A122 E130 A131H116-L120 WeakPolarHBondContact O-CG 3.47Å; H116-L120 PolarHBondContact O-N 2.87Å; L117-L120 HydrophobicContact CD2-CD1 4.43Å; L117-L120 PolarHBondContact O-N 2.91Å; L120-A122 VanDerWaalsContact C-N 3.3Å; L120-A122 PolarHBondContact O-N 3.46Å; L120-E130 HydrophobicContact CD2-CB 4.31Å; L120-A131 HydrophobicContact CD1-CB 4.22Å; L120-A131 HydrophobicContact CD2-CB 4.42Å
121L83Confident79.7Confident10 Ų1072.9 Ų72.95%0.05237%0.37CS..Hα-helixtrans-71.7-19.9176.5-75.3168.1000114.5V85 L90 A93 R94 L97 L117 E118 N119V85-L121 HydrophobicContact CG2-CD2 3.47Å; V85-L121 VanDerWaalsContact CG2-CD2 3.47Å; V85-L121 HydrophobicContact CG2-CG 4.04Å; L90-L121 HydrophobicContact CD2-CD2 4.4Å; A93-L121 HydrophobicContact CB-CD2 3.51Å; R94-L121 HydrophobicContact CG-CD1 4.42Å; R94-L121 HydrophobicContact CG-CD2 4.35Å; L97-L121 HydrophobicContact CB-CD1 4.27Å; L97-L121 HydrophobicContact CD1-CD1 4.12Å; L97-L121 HydrophobicContact CD2-CD1 3.85Å; L97-L121 HydrophobicContact CG-CD1 4.3Å; L117-L121 WeakPolarHBondContact O-CG 3.42Å; L117-L121 PolarHBondContact O-N 3.43Å; E118-L121 PolarHBondContact O-N 2.97Å; N119-L121 VanDerWaalsContact C-N 3.31Å; N119-L121 PolarHBondContact O-N 3.41Å
122A80.6Confident79.1Confident77 Ų7769.6 Ų69.664%0.63635%0.347SS*.Hα-helixtrans-87.3-21.6179.100000112.9E118 N119 L120E118-A122 WeakPolarHBondContact O-CB 3.45Å; E118-A122 PolarHBondContact O-N 3.36Å; N119-A122 PolarHBondContact O-N 2.98Å; L120-A122 VanDerWaalsContact C-N 3.3Å; L120-A122 PolarHBondContact O-N 3.46Å
123R77.1Confident78.2Confident98 Ų9868 Ų6837%0.3734%0.342SS..SBendtrans-76.6149.1-179.2-72.8-173.9-179.4-150.117.9112.2N119 E130N119-R123 WeakPolarHBondContact O-CG 3.3Å; N119-R123 PolarHBondContact O-N 3.09Å; R123-E130 IonicContact CZ-OE1 2.64Å; R123-E130 IonicContact CZ-OE2 2.83Å; R123-E130 IonicContact NE-OE2 2.81Å; R123-E130 PolarHBondContact NE-OE2 3Å; R123-E130 IonicContact NH1-OE1 2.8Å; R123-E130 PolarHBondContact NH1-OE1 3Å; R123-E130 IonicContact NH1-OE2 3.27Å; R123-E130 PolarHBondContact NH1-OE2 3.28Å; R123-E130 VanDerWaalsContact NH2-CD 3.31Å; R123-E130 IonicContact NH2-OE1 3.21Å; R123-E130 PolarHBondContact NH2-OE1 3.27Å; R123-E130 IonicContact NH2-OE2 3.75Å; R123-E130 PolarHBondContact NH2-OE2 2.88Å; R123-E130 VanDerWaalsContact NH2-OE2 3.08Å
124S69.5Low76.8Confident111 Ų11174.3 Ų74.378%0.77638%0.375SS*.SBendtrans-80.4-19.4179.655.10000113.6
125Y72.9Confident75.6Confident136 Ų13676.6 Ų76.653%0.53340%0.403SS..SBendtrans-131142.7176.960.1-86.7000109.6D127Y125-D127 HydrophobicContact CD2-CB 4.37Å; Y125-D127 HydrophobicContact CE2-CB 4.25Å
126F76.1Confident74.8Confident45 Ų4579.1 Ų79.120%0.19741%0.408CS..  trans-83.4117.1171.7-179.5-101.7000108.3I82 V85 E86 P128 A131 Y132I82-F126 HydrophobicContact CG2-CE2 4.09Å; I82-F126 HydrophobicContact CG2-CZ 4.08Å; V85-F126 HydrophobicContact CB-CD2 4.25Å; V85-F126 HydrophobicContact CG1-CD2 3.81Å; V85-F126 HydrophobicContact CG1-CE2 4.49Å; E86-F126 HydrophobicContact CB-CD1 4.19Å; E86-F126 HydrophobicContact CB-CE1 3.97Å; E86-F126 HydrophobicContact CB-CE2 4.33Å; E86-F126 HydrophobicContact CB-CG 4.46Å; E86-F126 HydrophobicContact CB-CZ 4.03Å; E86-F126 HydrophobicContact CG-CD1 4.02Å; E86-F126 HydrophobicContact CG-CE1 3.8Å; E86-F126 HydrophobicContact CG-CZ 4.33Å; F126-P128 HydrophobicContact CD1-CG 4.11Å; F126-P128 HydrophobicContact CE1-CB 4.25Å; F126-P128 HydrophobicContact CE1-CG 3.97Å; F126-A131 HydrophobicContact CD2-CB 4.44Å; F126-A131 HydrophobicContact CE1-CB 4.37Å; F126-A131 HydrophobicContact CE2-CB 3.43Å; F126-A131 VanDerWaalsContact CE2-CB 3.43Å; F126-A131 HydrophobicContact CZ-CB 3.39Å; F126-Y132 HydrophobicContact CZ-CE2 4.3Å
127D73.7Confident74.5Confident51 Ų5178 Ų7827%0.27341%0.408SS..  trans-99.8111.1169.3-165.2-20.2000109Y125 R129 E130 A131Y125-D127 HydrophobicContact CD2-CB 4.37Å; Y125-D127 HydrophobicContact CE2-CB 4.25Å; D127-R129 PolarHBondContact O-N 2.94Å; D127-R129 VanDerWaalsContact O-N 3.07Å; D127-R129 WeakPolarHBondContact OD1-CB 3.44Å; D127-R129 PolarHBondContact OD1-N 3.35Å; D127-R129 VanDerWaalsContact OD1-N 3.1Å; D127-E130 HydrophobicContact CB-CB 4.48Å; D127-E130 HydrophobicContact CB-CG 4.32Å; D127-E130 PolarHBondContact O-N 3.37Å; D127-A131 PolarHBondContact O-N 3.4Å
128P69.3Low74.4Confident76 Ų7680.3 Ų80.349%0.49442%0.418SS..Hα-helixtrans-56.4-24.3178.3-24.733.4000113.7F126 E130 Y132F126-P128 HydrophobicContact CD1-CG 4.11Å; F126-P128 HydrophobicContact CE1-CB 4.25Å; F126-P128 HydrophobicContact CE1-CG 3.97Å; P128-E130 VanDerWaalsContact C-N 3.35Å; P128-Y132 WeakPolarHBondContact O-CD2 3.35Å; P128-Y132 PolarHBondContact O-N 2.84Å
129R68.5Low74.3Confident218 Ų21883.2 Ų83.282%0.82343%0.431SS*.Hα-helixtrans-74.4-26.4179.4-64.3-179.3177.6-173.8-0.1113.2D127D127-R129 PolarHBondContact O-N 2.94Å; D127-R129 VanDerWaalsContact O-N 3.07Å; D127-R129 WeakPolarHBondContact OD1-CB 3.44Å; D127-R129 PolarHBondContact OD1-N 3.35Å; D127-R129 VanDerWaalsContact OD1-N 3.1Å
130E71.3Confident74.2Confident67 Ų6784.3 Ų84.331%0.31343%0.432SS..Hα-helixtrans-88.2-32.1175.5-67.5-171.8163.800111.5H116 L120 R123 D127 P128 Y132H116-E130 PolarHBondContact CE1-O 3.45Å; H116-E130 PolarHBondContact NE2-O 3.5Å; L120-E130 HydrophobicContact CD2-CB 4.31Å; R123-E130 IonicContact CZ-OE1 2.64Å; R123-E130 IonicContact CZ-OE2 2.83Å; R123-E130 IonicContact NE-OE2 2.81Å; R123-E130 PolarHBondContact NE-OE2 3Å; R123-E130 IonicContact NH1-OE1 2.8Å; R123-E130 PolarHBondContact NH1-OE1 3Å; R123-E130 IonicContact NH1-OE2 3.27Å; R123-E130 PolarHBondContact NH1-OE2 3.28Å; R123-E130 VanDerWaalsContact NH2-CD 3.31Å; R123-E130 IonicContact NH2-OE1 3.21Å; R123-E130 PolarHBondContact NH2-OE1 3.27Å; R123-E130 IonicContact NH2-OE2 3.75Å; R123-E130 PolarHBondContact NH2-OE2 2.88Å; R123-E130 VanDerWaalsContact NH2-OE2 3.08Å; D127-E130 HydrophobicContact CB-CB 4.48Å; D127-E130 HydrophobicContact CB-CG 4.32Å; D127-E130 PolarHBondContact O-N 3.37Å; P128-E130 VanDerWaalsContact C-N 3.35Å; E130-Y132 VanDerWaalsContact C-N 3.34Å; E130-Y132 PolarHBondContact O-N 3.09Å
131A69.7Low74.3Confident2 Ų285.5 Ų85.52%0.01744%0.435CS..Hα-helixtrans-72.9-24.2-178.500000114.2I82 L120 F126 D127I82-A131 HydrophobicContact CG2-CB 4.13Å; L120-A131 HydrophobicContact CD1-CB 4.22Å; L120-A131 HydrophobicContact CD2-CB 4.42Å; F126-A131 HydrophobicContact CD2-CB 4.44Å; F126-A131 HydrophobicContact CE1-CB 4.37Å; F126-A131 HydrophobicContact CE2-CB 3.43Å; F126-A131 VanDerWaalsContact CE2-CB 3.43Å; F126-A131 HydrophobicContact CZ-CB 3.39Å; D127-A131 PolarHBondContact O-N 3.4Å
132Y74.5Confident74.5Confident16 Ų1686.5 Ų86.56%0.06344%0.438CS..SBendtrans-125.5133.2179.7-60.5-80.2000110.2Q79 I82 F126 P128 E130 Q136 K138 R141Q79-Y132 PolarHBondContact NE2-OH 3.1Å; I82-Y132 HydrophobicContact CG2-CE1 4.43Å; I82-Y132 HydrophobicContact CG2-CE2 4.33Å; F126-Y132 HydrophobicContact CZ-CE2 4.3Å; P128-Y132 WeakPolarHBondContact O-CD2 3.35Å; P128-Y132 PolarHBondContact O-N 2.84Å; E130-Y132 VanDerWaalsContact C-N 3.34Å; E130-Y132 PolarHBondContact O-N 3.09Å; Y132-Q136 WeakPolarHBondContact CB-O 3.33Å; Y132-K138 HydrophobicContact CE1-CB 4.39Å; Y132-K138 HydrophobicContact CE2-CB 4.28Å; Y132-K138 WeakPolarHBondContact OH-CB 3.2Å; Y132-R141 HydrophobicContact CE1-CB 4.27Å
133L68.5Low74.8Confident134 Ų13488.2 Ų88.270%0.70243%0.433SS*.  trans-57.5148.9173.7-70.2163.1000110.7G135 Q136L133-G135 PolarHBondContact O-N 2.93Å; L133-G135 VanDerWaalsContact O-N 3.09Å; L133-Q136 WeakPolarHBondContact O-CB 3.22Å; L133-Q136 PolarHBondContact O-N 2.69Å
134E57.8Low75.4Confident207 Ų20786.5 Ų86.597%0.96744%0.44SS*.THydrogen-bonded Turntrans-47.3118.1-177.7-73.2-169.2157.800111.9
135G62.7Low76.2Confident61 Ų6181.9 Ų81.963%0.62941%0.406SS*.THydrogen-bonded Turntrans95.1-7.6178.900000116.2L133 K140L133-G135 PolarHBondContact O-N 2.93Å; L133-G135 VanDerWaalsContact O-N 3.09Å; G135-K140 PolarHBondContact O-NZ 3.19Å
136Q70.8Confident76.9Confident93 Ų9375.6 Ų75.644%0.43538%0.383SS..  trans-90.2133.9170.8-62.9-164.7-1.500111Y132 L133Y132-Q136 WeakPolarHBondContact CB-O 3.33Å; L133-Q136 WeakPolarHBondContact O-CB 3.22Å; L133-Q136 PolarHBondContact O-N 2.69Å
137S79.1Confident77.4Confident47 Ų4776.4 Ų76.433%0.32940%0.398SS..  trans-107.9161.3167.4640000109.3E139 K140 R141S137-E139 PolarHBondContact O-N 2.98Å; S137-K140 PolarHBondContact O-N 3.3Å; S137-K140 VanDerWaalsContact O-N 3.09Å; S137-K140 WeakPolarHBondContact OG-CG 3.46Å; S137-K140 PolarHBondContact OG-N 3.42Å; S137-R141 PolarHBondContact O-N 3.17Å
138K82.6Confident78Confident50 Ų5076.1 Ų76.122%0.21740%0.4CS..Hα-helixtrans-45.2-48.3169.9178.8174.5-178.4162.40112.1E83 E86 Y132 R141 R142E83-K138 VanDerWaalsContact CD-CE 3.5Å; E83-K138 WeakPolarHBondContact OE1-CE 3.27Å; E86-K138 IonicContact OE1-NZ 3.53Å; E86-K138 PolarHBondContact OE1-NZ 2.95Å; E86-K138 WeakPolarHBondContact OE2-CD 3.26Å; E86-K138 WeakPolarHBondContact OE2-CE 3.4Å; E86-K138 IonicContact OE2-NZ 3.57Å; E86-K138 PolarHBondContact OE2-NZ 2.93Å; Y132-K138 HydrophobicContact CE1-CB 4.39Å; Y132-K138 HydrophobicContact CE2-CB 4.28Å; Y132-K138 WeakPolarHBondContact OH-CB 3.2Å; K138-R141 PolarHBondContact O-N 2.77Å; K138-R142 WeakPolarHBondContact O-CG 3.49Å; K138-R142 PolarHBondContact O-N 2.97Å
139E82.8Confident78.7Confident139 Ų13972.6 Ų72.665%0.6538%0.377SS*.Hα-helixtrans-63.9-44.8179.8-65.2175.5178.700112.6S137 R141 R142 Q143S137-E139 PolarHBondContact O-N 2.98Å; E139-R141 VanDerWaalsContact C-N 3.3Å; E139-R141 PolarHBondContact O-N 3.1Å; E139-R142 PolarHBondContact O-N 3.27Å; E139-Q143 WeakPolarHBondContact O-CB 3.33Å; E139-Q143 VanDerWaalsContact O-CG 3.32Å; E139-Q143 WeakPolarHBondContact O-CG 3.48Å; E139-Q143 PolarHBondContact O-N 3.05Å
140K84.9Confident79.3Confident123 Ų12364 Ų6454%0.53535%0.35SS..Hα-helixtrans-62.8-38.5177.2-75.8-179.3-177.3-179.80111.8G135 S137 Q143 A144G135-K140 PolarHBondContact O-NZ 3.19Å; S137-K140 PolarHBondContact O-N 3.3Å; S137-K140 VanDerWaalsContact O-N 3.09Å; S137-K140 WeakPolarHBondContact OG-CG 3.46Å; S137-K140 PolarHBondContact OG-N 3.42Å; K140-Q143 PolarHBondContact O-N 3.4Å; K140-A144 WeakPolarHBondContact O-CB 3.43Å; K140-A144 PolarHBondContact O-N 2.9Å
141R85.1Confident79.7Confident34 Ų3463.7 Ų63.713%0.12837%0.365CS..Hα-helixtrans-69.4-42.6178.6-170.3160.8174.7172.79.6111.5E78 Q79 Y132 S137 K138 E139 Q143 A144 I145E78-R141 VanDerWaalsContact CG-NH2 3.33Å; E78-R141 IonicContact OE1-CZ 3.09Å; E78-R141 IonicContact OE1-NH1 2.7Å; E78-R141 IonicContact OE1-NH2 2.8Å; E78-R141 PolarHBondContact OE1-NH2 3.35Å; E78-R141 IonicContact OE2-NH2 2.81Å; Q79-R141 VanDerWaalsContact OE1-CG 3.25Å; Y132-R141 HydrophobicContact CE1-CB 4.27Å; S137-R141 PolarHBondContact O-N 3.17Å; K138-R141 PolarHBondContact O-N 2.77Å; E139-R141 VanDerWaalsContact C-N 3.3Å; E139-R141 PolarHBondContact O-N 3.1Å; R141-Q143 VanDerWaalsContact C-N 3.33Å; R141-Q143 PolarHBondContact O-N 2.99Å; R141-A144 PolarHBondContact O-N 3.47Å; R141-I145 HydrophobicContact CG-CD1 4.12Å; R141-I145 WeakPolarHBondContact O-CG1 3.29Å; R141-I145 PolarHBondContact O-N 3.15Å
142R87.2Confident80.1Confident31 Ų3165.5 Ų65.512%0.11737%0.374CS..Hα-helixtrans-58-44.4171-72.8-179.5178.8-170.9-7.4112T52 S53 W56 E83 K138 E139 I145 A146T52-R142 VanDerWaalsContact O-CD 3.32Å; T52-R142 WeakPolarHBondContact O-CD 3.46Å; T52-R142 PolarHBondContact O-NH1 2.94Å; S53-R142 PolarHBondContact O-NH1 3.33Å; W56-R142 HydrophobicContact CH2-CG 4.42Å; W56-R142 HydrophobicContact CZ2-CG 4.37Å; E83-R142 VanDerWaalsContact CD-NH2 3.26Å; E83-R142 IonicContact OE1-CZ 2.86Å; E83-R142 IonicContact OE1-NE 2.7Å; E83-R142 PolarHBondContact OE1-NE 3.22Å; E83-R142 IonicContact OE1-NH2 3.71Å; E83-R142 PolarHBondContact OE1-NH2 3.33Å; E83-R142 IonicContact OE2-CZ 3.5Å; E83-R142 IonicContact OE2-NE 3.87Å; E83-R142 IonicContact OE2-NH2 2.69Å; E83-R142 PolarHBondContact OE2-NH2 3.01Å; K138-R142 WeakPolarHBondContact O-CG 3.49Å; K138-R142 PolarHBondContact O-N 2.97Å; E139-R142 PolarHBondContact O-N 3.27Å; R142-I145 PolarHBondContact O-N 3.35Å; R142-A146 WeakPolarHBondContact O-CB 3.32Å; R142-A146 PolarHBondContact O-N 3.02Å
143Q87.7Confident80.2Confident114 Ų11465 Ų6553%0.53337%0.373SS..Hα-helixtrans-64.2-40.7177-74.2174.4-2.200112.4T52 E139 K140 R141 A146 A147T52-Q143 HydrophobicContact CG2-CG 4.25Å; E139-Q143 WeakPolarHBondContact O-CB 3.33Å; E139-Q143 VanDerWaalsContact O-CG 3.32Å; E139-Q143 WeakPolarHBondContact O-CG 3.48Å; E139-Q143 PolarHBondContact O-N 3.05Å; K140-Q143 PolarHBondContact O-N 3.4Å; R141-Q143 VanDerWaalsContact C-N 3.33Å; R141-Q143 PolarHBondContact O-N 2.99Å; Q143-A146 PolarHBondContact O-N 3.21Å; Q143-A147 WeakPolarHBondContact O-CB 3.12Å; Q143-A147 PolarHBondContact O-N 3.45Å
144A87.8Confident80.4Confident62 Ų6261 Ų6151%0.51235%0.352SS..Hα-helixtrans-64.5-41.7176.400000112.1K140 R141 A147 S148K140-A144 WeakPolarHBondContact O-CB 3.43Å; K140-A144 PolarHBondContact O-N 2.9Å; R141-A144 PolarHBondContact O-N 3.47Å; A144-A147 PolarHBondContact O-N 3.39Å; A144-S148 WeakPolarHBondContact O-CB 3.3Å; A144-S148 PolarHBondContact O-N 3.23Å
145I87.2Confident81.1Confident13 Ų1355 Ų557%0.06733%0.329CS..Hα-helixtrans-65.4-44.8175.2-68.3165.6000110.3I51 L76 Q79 R141 R142 A147 S148 L149I51-I145 HydrophobicContact CG2-CG2 4.35Å; L76-I145 HydrophobicContact CB-CG2 4.42Å; L76-I145 HydrophobicContact CD1-CG2 3.9Å; Q79-I145 HydrophobicContact CB-CD1 3.38Å; Q79-I145 HydrophobicContact CG-CD1 3.77Å; R141-I145 HydrophobicContact CG-CD1 4.12Å; R141-I145 WeakPolarHBondContact O-CG1 3.29Å; R141-I145 PolarHBondContact O-N 3.15Å; R142-I145 PolarHBondContact O-N 3.35Å; I145-A147 VanDerWaalsContact C-N 3.34Å; I145-A147 PolarHBondContact O-N 3.3Å; I145-S148 PolarHBondContact O-N 3.48Å; I145-L149 HydrophobicContact CG2-CD1 3.72Å; I145-L149 HydrophobicContact CG2-CG 4.33Å; I145-L149 WeakPolarHBondContact O-CB 3.42Å; I145-L149 WeakPolarHBondContact O-CG 3.46Å; I145-L149 PolarHBondContact O-N 2.88Å
146A87.2Confident81.3Confident5 Ų553.3 Ų53.34%0.04131%0.307CS..Hα-helixtrans-58.5-44.617600000111.9M48 I51 T52 R142 Q143 L149 S150M48-A146 HydrophobicContact CG-CB 4.48Å; I51-A146 HydrophobicContact CB-CB 4.15Å; I51-A146 HydrophobicContact CD1-CB 4.34Å; I51-A146 HydrophobicContact CG2-CB 3.88Å; T52-A146 HydrophobicContact CG2-CB 4.43Å; R142-A146 WeakPolarHBondContact O-CB 3.32Å; R142-A146 PolarHBondContact O-N 3.02Å; Q143-A146 PolarHBondContact O-N 3.21Å; A146-L149 PolarHBondContact O-N 3.49Å; A146-S150 WeakPolarHBondContact O-CB 3.26Å; A146-S150 PolarHBondContact O-N 3.42Å; A146-S150 PolarHBondContact O-OG 2.82Å
147A87.1Confident81.2Confident62 Ų6251.3 Ų51.351%0.51231%0.306SS..Hα-helixtrans-68.2-35.7177.800000113.1Q143 A144 I145 S150Q143-A147 WeakPolarHBondContact O-CB 3.12Å; Q143-A147 PolarHBondContact O-N 3.45Å; A144-A147 PolarHBondContact O-N 3.39Å; I145-A147 VanDerWaalsContact C-N 3.34Å; I145-A147 PolarHBondContact O-N 3.3Å; A147-S150 WeakPolarHBondContact CA-OG 3Å; A147-S150 PolarHBondContact O-OG 2.9Å
148S86Confident80.7Confident44 Ų4453.3 Ų53.331%0.30832%0.318SS..Hα-helixtrans-67.8-41.5175.7-174.70000111.5K72 A144 I145K72-S148 WeakPolarHBondContact CD-OG 3.35Å; K72-S148 WeakPolarHBondContact CE-OG 3.49Å; K72-S148 PolarHBondContact NZ-O 3.33Å; A144-S148 WeakPolarHBondContact O-CB 3.3Å; A144-S148 PolarHBondContact O-N 3.23Å; I145-S148 PolarHBondContact O-N 3.48Å
149L83.8Confident80.2Confident2 Ų254 Ų541%0.0133%0.329CS..Hα-helixtrans-74.6-33.2179-70.4174.5000112.6F47 I51 L68 K72 L76 I145 A146 G151 D152 V153F47-L149 HydrophobicContact CE1-CB 4.2Å; F47-L149 HydrophobicContact CE1-CD1 4.44Å; I51-L149 HydrophobicContact CD1-CD1 3.79Å; L68-L149 HydrophobicContact CD1-CD2 3.63Å; L68-L149 HydrophobicContact CD2-CD2 4.39Å; K72-L149 HydrophobicContact CB-CD2 4.17Å; K72-L149 HydrophobicContact CD-CD2 4.48Å; L76-L149 HydrophobicContact CD1-CD1 4.31Å; L76-L149 HydrophobicContact CD2-CD1 4.45Å; I145-L149 HydrophobicContact CG2-CD1 3.72Å; I145-L149 HydrophobicContact CG2-CG 4.33Å; I145-L149 WeakPolarHBondContact O-CB 3.42Å; I145-L149 WeakPolarHBondContact O-CG 3.46Å; I145-L149 PolarHBondContact O-N 2.88Å; A146-L149 PolarHBondContact O-N 3.49Å; L149-G151 PolarHBondContact O-N 2.89Å; L149-D152 PolarHBondContact O-N 3.5Å; L149-D152 VanDerWaalsContact O-N 3.08Å; L149-V153 WeakPolarHBondContact O-CG2 3.49Å; L149-V153 PolarHBondContact O-N 2.84Å
150S82.5Confident80Confident39 Ų3953.5 Ų53.527%0.27332%0.321SS..Hα-helixtrans-62-26.5177.964.20000113A146 A147 D152A146-S150 WeakPolarHBondContact O-CB 3.26Å; A146-S150 PolarHBondContact O-N 3.42Å; A146-S150 PolarHBondContact O-OG 2.82Å; A147-S150 WeakPolarHBondContact CA-OG 3Å; A147-S150 PolarHBondContact O-OG 2.9Å; S150-D152 VanDerWaalsContact C-N 3.29Å; S150-D152 PolarHBondContact O-N 3.28Å
151G79Confident79.6Confident60 Ų6049 Ų4962%0.61930%0.303SS*.THydrogen-bonded Turntrans-69.3-23.3176.100000114.4L149L149-G151 PolarHBondContact O-N 2.89Å
152D77.1Confident79.2Confident40 Ų4053.9 Ų53.921%0.21432%0.321CS..THydrogen-bonded Turntrans-103.1-8.9-176.9-66.6-5.9000113.2N39 L68 P69 K72 L149 S150N39-D152 WeakPolarHBondContact CB-O 3.33Å; N39-D152 PolarHBondContact ND2-O 3.4Å; L68-D152 HydrophobicContact CD2-CB 3.77Å; P69-D152 WeakPolarHBondContact CD-OD2 3.3Å; K72-D152 WeakPolarHBondContact CD-OD2 3.24Å; K72-D152 VanDerWaalsContact CE-OD2 3.3Å; K72-D152 WeakPolarHBondContact CE-OD2 3.37Å; K72-D152 IonicContact NZ-OD1 3.02Å; K72-D152 PolarHBondContact NZ-OD1 3.32Å; K72-D152 IonicContact NZ-OD2 3Å; K72-D152 PolarHBondContact NZ-OD2 2.9Å; L149-D152 PolarHBondContact O-N 3.5Å; L149-D152 VanDerWaalsContact O-N 3.08Å; S150-D152 VanDerWaalsContact C-N 3.29Å; S150-D152 PolarHBondContact O-N 3.28Å
153V76.8Confident78.9Confident5 Ų554.2 Ų54.23%0.0333%0.331CS..  trans-103.6129.5-176.2174.30000109.7V41 V44 F47 L66 L149V41-V153 HydrophobicContact CB-CG1 3.58Å; V41-V153 HydrophobicContact CG2-CG1 3.31Å; V41-V153 HydrophobicContact CG2-CG2 4.38Å; V44-V153 HydrophobicContact CG2-CG1 4.03Å; F47-V153 HydrophobicContact CE1-CG2 4.25Å; L66-V153 HydrophobicContact CD1-CG2 3.98Å; L149-V153 WeakPolarHBondContact O-CG2 3.49Å; L149-V153 PolarHBondContact O-N 2.84Å
154N74.2Confident78.5Confident49 Ų4952 Ų5226%0.26232%0.323SS..BIsolated β-bridgetrans-115.6153.6178.1-67.7-59.2000111.2R12 N39 T40 V41R12-N154 VanDerWaalsContact CZ-ND2 3.34Å; R12-N154 PolarHBondContact NE-ND2 3.15Å; N39-N154 PolarHBondContact O-N 3.1Å; T40-N154 VanDerWaalsContact CA-O 3.32Å; T40-N154 WeakPolarHBondContact CA-O 3.48Å; V41-N154 PolarHBondContact N-O 3.31Å; V41-N154 VanDerWaalsContact N-O 3.14Å
155V71.1Confident78Confident82 Ų8251.6 Ų51.650%0.49731%0.311SS..  trans-104.8113.2170.1-174.30000108.4V44V44-V155 HydrophobicContact CB-CG2 4.23Å; V44-V155 HydrophobicContact CG2-CG2 3.48Å; V44-V155 VanDerWaalsContact CG2-CG2 3.48Å
156V66.7Low77.4Confident25 Ų2553.7 Ų53.715%0.15233%0.327CS..  trans-116.1105.7168.3-172.60000107.3R12 Q16 T40R12-V156 HydrophobicContact CB-CG2 4.26Å; Q16-V156 HydrophobicContact CB-CB 4.39Å; Q16-V156 HydrophobicContact CB-CG1 3.79Å; Q16-V156 HydrophobicContact CG-CB 4.33Å; Q16-V156 HydrophobicContact CG-CG1 3.81Å; T40-V156 HydrophobicContact CG2-CB 3.96Å; T40-V156 HydrophobicContact CG2-CG2 3.89Å
157A69.2Low77.1Confident51 Ų5159.1 Ų59.142%0.42135%0.352SS..  trans-59.5138.517900000110.3R160A157-R160 VanDerWaalsContact O-CB 3.26Å; A157-R160 WeakPolarHBondContact O-CB 3.4Å; A157-R160 PolarHBondContact O-N 2.74Å
158P68.2Low76.6Confident90 Ų9058.3 Ų58.358%0.58435%0.345SS*.THydrogen-bonded Turntrans-61.8150.3177.524.1-32000110.8E20 R160E20-P158 WeakPolarHBondContact OE1-CA 3.42Å; E20-P158 WeakPolarHBondContact OE1-CB 3.34Å; P158-R160 PolarHBondContact O-N 3.29Å; P158-R160 VanDerWaalsContact O-N 3.15Å
159S73.5Confident75.9Confident64 Ų6458.5 Ų58.545%0.44834%0.342SS..THydrogen-bonded Turntrans62.98-177.673.80000116E20 L161 R162 A163E20-S159 VanDerWaalsContact CD-N 3.28Å; E20-S159 PolarHBondContact OE1-N 3.11Å; E20-S159 WeakPolarHBondContact OE2-CA 3.39Å; E20-S159 PolarHBondContact OE2-N 3.29Å; E20-S159 VanDerWaalsContact OE2-N 3.15Å; S159-L161 VanDerWaalsContact C-N 3.33Å; S159-L161 PolarHBondContact O-N 2.95Å; S159-R162 PolarHBondContact O-N 3.11Å; S159-R162 VanDerWaalsContact O-N 3.1Å; S159-A163 PolarHBondContact O-N 3.34Å
160R77.6Confident75.5Confident129 Ų12964.9 Ų64.949%0.48737%0.37SS..Hα-helixtrans-58.3-42-177.5-172.665.5176.7-176.5-0.2112.6L13 A157 P158 A163 L164L13-R160 HydrophobicContact CD1-CB 3.91Å; L13-R160 HydrophobicContact CD1-CG 3.59Å; A157-R160 VanDerWaalsContact O-CB 3.26Å; A157-R160 WeakPolarHBondContact O-CB 3.4Å; A157-R160 PolarHBondContact O-N 2.74Å; P158-R160 PolarHBondContact O-N 3.29Å; P158-R160 VanDerWaalsContact O-N 3.15Å; R160-A163 PolarHBondContact O-N 2.88Å; R160-L164 HydrophobicContact CG-CD1 4.07Å; R160-L164 HydrophobicContact CG-CG 4.39Å; R160-L164 WeakPolarHBondContact O-CB 3.4Å; R160-L164 VanDerWaalsContact O-CG 3.3Å; R160-L164 WeakPolarHBondContact O-CG 3.31Å; R160-L164 PolarHBondContact O-N 3.17Å
161L77.8Confident75.3Confident29 Ų2970.3 Ų70.315%0.15239%0.385CS..Hα-helixtrans-59.8-48.3175.3178.362.1000111.4L13 Y17 S159 A163 L164 L165L13-L161 HydrophobicContact CD2-CB 3.5Å; L13-L161 HydrophobicContact CD2-CD1 3.31Å; L13-L161 HydrophobicContact CD2-CG 3.88Å; L13-L161 HydrophobicContact CG-CB 3.92Å; Y17-L161 HydrophobicContact CD1-CD2 4.17Å; Y17-L161 HydrophobicContact CD2-CD2 3.85Å; Y17-L161 HydrophobicContact CG-CD2 3.62Å; S159-L161 VanDerWaalsContact C-N 3.33Å; S159-L161 PolarHBondContact O-N 2.95Å; L161-A163 VanDerWaalsContact C-N 3.31Å; L161-A163 PolarHBondContact O-N 2.89Å; L161-L164 PolarHBondContact O-N 3.35Å; L161-L165 HydrophobicContact CD1-CD1 3.88Å; L161-L165 HydrophobicContact CD1-CD2 4.39Å; L161-L165 HydrophobicContact CD1-CG 3.9Å; L161-L165 HydrophobicContact CD2-CD1 4.46Å; L161-L165 HydrophobicContact CG-CD1 3.84Å; L161-L165 HydrophobicContact CG-CG 4.25Å; L161-L165 WeakPolarHBondContact O-CB 3.34Å; L161-L165 VanDerWaalsContact O-CG 3.24Å; L161-L165 WeakPolarHBondContact O-CG 3.05Å; L161-L165 PolarHBondContact O-N 3.12Å
162R75.9Confident75Confident135 Ų13571.2 Ų71.251%0.50937%0.373SS..Hα-helixtrans-61.8-40.7178.5-71-175.7173.2172.36.7111.9Y17 S159 L165 S166Y17-R162 HydrophobicContact CD2-CG 4.36Å; Y17-R162 HydrophobicContact CE2-CG 3.99Å; S159-R162 PolarHBondContact O-N 3.11Å; S159-R162 VanDerWaalsContact O-N 3.1Å; R162-L165 PolarHBondContact O-N 3.45Å; R162-S166 VanDerWaalsContact O-CB 3.3Å; R162-S166 WeakPolarHBondContact O-CB 3.5Å; R162-S166 PolarHBondContact O-N 2.9Å
163A80.7Confident74.7Confident39 Ų3972.8 Ų72.832%0.32238%0.379SS..Hα-helixtrans-63.8-45.9176.800000111.7S159 R160 L161 S166 Q167S159-A163 PolarHBondContact O-N 3.34Å; R160-A163 PolarHBondContact O-N 2.88Å; L161-A163 VanDerWaalsContact C-N 3.31Å; L161-A163 PolarHBondContact O-N 2.89Å; A163-S166 PolarHBondContact O-N 3.15Å; A163-Q167 WeakPolarHBondContact O-CB 3.42Å; A163-Q167 WeakPolarHBondContact O-CG 3.38Å; A163-Q167 PolarHBondContact O-N 3.03Å
164L79.8Confident74.6Confident68 Ų6880.6 Ų80.636%0.35641%0.414SS..Hα-helixtrans-64.4-43.2176.9-71.7174.4000111.7L13 R160 L161 S166 Q167 A168L13-L164 HydrophobicContact CD1-CD1 4Å; R160-L164 HydrophobicContact CG-CD1 4.07Å; R160-L164 HydrophobicContact CG-CG 4.39Å; R160-L164 WeakPolarHBondContact O-CB 3.4Å; R160-L164 VanDerWaalsContact O-CG 3.3Å; R160-L164 WeakPolarHBondContact O-CG 3.31Å; R160-L164 PolarHBondContact O-N 3.17Å; L161-L164 PolarHBondContact O-N 3.35Å; L164-S166 VanDerWaalsContact C-N 3.34Å; L164-S166 PolarHBondContact O-N 2.9Å; L164-Q167 PolarHBondContact O-N 3.44Å; L164-A168 WeakPolarHBondContact O-CB 3.34Å; L164-A168 PolarHBondContact O-N 3.27Å
165L76.3Confident74.7Confident52 Ų5283.5 Ų83.527%0.27243%0.426SS..Hα-helixtrans-62.8-40.7175.3-71.2176.2000111.7L161 R162 A168 L169 V186L161-L165 HydrophobicContact CD1-CD1 3.88Å; L161-L165 HydrophobicContact CD1-CD2 4.39Å; L161-L165 HydrophobicContact CD1-CG 3.9Å; L161-L165 HydrophobicContact CD2-CD1 4.46Å; L161-L165 HydrophobicContact CG-CD1 3.84Å; L161-L165 HydrophobicContact CG-CG 4.25Å; L161-L165 WeakPolarHBondContact O-CB 3.34Å; L161-L165 VanDerWaalsContact O-CG 3.24Å; L161-L165 WeakPolarHBondContact O-CG 3.05Å; L161-L165 PolarHBondContact O-N 3.12Å; R162-L165 PolarHBondContact O-N 3.45Å; L165-A168 PolarHBondContact O-N 3.01Å; L165-L169 WeakPolarHBondContact O-CB 3.44Å; L165-L169 PolarHBondContact O-N 3.34Å; L165-V186 HydrophobicContact CB-CG1 4.2Å; L165-V186 HydrophobicContact CD1-CG1 3.87Å; L165-V186 HydrophobicContact CD2-CG1 3.6Å; L165-V186 HydrophobicContact CG-CG1 4.08Å
166S75.9Confident74.4Confident57 Ų5782.6 Ų82.640%0.39943%0.434SS..Hα-helixtrans-65.3-41.5175.4-175.70000112.2R162 A163 L164 L169 K170R162-S166 VanDerWaalsContact O-CB 3.3Å; R162-S166 WeakPolarHBondContact O-CB 3.5Å; R162-S166 PolarHBondContact O-N 2.9Å; A163-S166 PolarHBondContact O-N 3.15Å; L164-S166 VanDerWaalsContact C-N 3.34Å; L164-S166 PolarHBondContact O-N 2.9Å; S166-L169 PolarHBondContact O-N 3.4Å; S166-K170 WeakPolarHBondContact O-CG 3.38Å; S166-K170 PolarHBondContact O-N 3.32Å
167Q80.7Confident74.3Confident120 Ų12087.2 Ų87.256%0.56146%0.457SS*.Hα-helixtrans-65.3-41174.8-73.7176.90.300111.6A163 L164 K170 W171A163-Q167 WeakPolarHBondContact O-CB 3.42Å; A163-Q167 WeakPolarHBondContact O-CG 3.38Å; A163-Q167 PolarHBondContact O-N 3.03Å; L164-Q167 PolarHBondContact O-N 3.44Å; Q167-K170 PolarHBondContact O-N 2.99Å; Q167-W171 WeakPolarHBondContact O-CB 3.46Å; Q167-W171 PolarHBondContact O-N 2.84Å
168A75.8Confident73.8Confident45 Ų4586.1 Ų86.137%0.37244%0.444SS..Hα-helixtrans-63.1-42.7175.200000111.8L164 L165 K170 W171 Q172L164-A168 WeakPolarHBondContact O-CB 3.34Å; L164-A168 PolarHBondContact O-N 3.27Å; L165-A168 PolarHBondContact O-N 3.01Å; A168-K170 PolarHBondContact O-N 3.43Å; A168-W171 PolarHBondContact O-N 2.9Å; A168-Q172 WeakPolarHBondContact O-CG 3.44Å; A168-Q172 PolarHBondContact O-N 3.2Å
169L71.8Confident73.4Confident47 Ų4785.7 Ų85.725%0.24644%0.441CS..Hα-helixtrans-59.9-46.3175.3-16494.2000111.3L165 S166 W171 Q172 Q173 I184 V186L165-L169 WeakPolarHBondContact O-CB 3.44Å; L165-L169 PolarHBondContact O-N 3.34Å; S166-L169 PolarHBondContact O-N 3.4Å; L169-W171 VanDerWaalsContact C-N 3.33Å; L169-W171 PolarHBondContact O-N 3.29Å; L169-Q172 PolarHBondContact O-N 3.46Å; L169-Q173 WeakPolarHBondContact O-CG 3.45Å; L169-Q173 PolarHBondContact O-N 3.27Å; L169-I184 HydrophobicContact CD1-CB 4.13Å; L169-I184 HydrophobicContact CD1-CD1 3.75Å; L169-I184 HydrophobicContact CD1-CG2 4.44Å; L169-V186 HydrophobicContact CD1-CG2 4.43Å
170K74.2Confident72.7Confident137 Ų13788.8 Ų88.860%0.59646%0.46SS*.Hα-helixtrans-62.1-40.4175.6-74.5179.9-179.2-178.40111.9S166 Q167 A168 Q173 H174S166-K170 WeakPolarHBondContact O-CG 3.38Å; S166-K170 PolarHBondContact O-N 3.32Å; Q167-K170 PolarHBondContact O-N 2.99Å; A168-K170 PolarHBondContact O-N 3.43Å; K170-Q173 PolarHBondContact O-N 3.05Å; K170-H174 WeakPolarHBondContact O-CB 3.45Å; K170-H174 PolarHBondContact O-N 2.8Å
171W78.3Confident71.8Confident153 Ų15386.5 Ų86.558%0.5848%0.476SS*.Hα-helixtrans-64.5-43.9176.7-177.789.2000111.6Q167 A168 L169 Q173 H174 Q175Q167-W171 WeakPolarHBondContact O-CB 3.46Å; Q167-W171 PolarHBondContact O-N 2.84Å; A168-W171 PolarHBondContact O-N 2.9Å; L169-W171 VanDerWaalsContact C-N 3.33Å; L169-W171 PolarHBondContact O-N 3.29Å; W171-Q173 PolarHBondContact O-N 3.3Å; W171-H174 PolarHBondContact O-N 3.48Å; W171-Q175 HydrophobicContact CD2-CG 3.97Å; W171-Q175 HydrophobicContact CE3-CG 4.11Å; W171-Q175 HydrophobicContact CH2-CG 3.88Å; W171-Q175 HydrophobicContact CZ2-CG 3.72Å; W171-Q175 HydrophobicContact CZ3-CG 4.07Å; W171-Q175 WeakPolarHBondContact O-CG 3.31Å; W171-Q175 PolarHBondContact O-N 3.41Å
172Q74.1Confident70.9Confident78 Ų7887.6 Ų87.636%0.36448%0.484SS..Hα-helixtrans-66.2-36.7177-72.5-179.4-18.600112.7A168 L169 Q175 G176 L177 L178A168-Q172 WeakPolarHBondContact O-CG 3.44Å; A168-Q172 PolarHBondContact O-N 3.2Å; L169-Q172 PolarHBondContact O-N 3.46Å; Q172-Q175 PolarHBondContact O-N 2.86Å; Q172-G176 PolarHBondContact O-N 3.22Å; Q172-L177 PolarHBondContact O-N 3.29Å; Q172-L177 VanDerWaalsContact O-N 3.11Å; Q172-L178 HydrophobicContact CB-CD1 3.55Å; Q172-L178 HydrophobicContact CB-CG 4.33Å
173Q70.8Confident69.9Low73 Ų7385 Ų8534%0.34149%0.492SS..Hα-helixtrans-62.1-43.1171.3-75.1174.7-10.300111.4L169 K170 W171 Q175 G176 L178L169-Q173 WeakPolarHBondContact O-CG 3.45Å; L169-Q173 PolarHBondContact O-N 3.27Å; K170-Q173 PolarHBondContact O-N 3.05Å; W171-Q173 PolarHBondContact O-N 3.3Å; Q173-Q175 VanDerWaalsContact C-N 3.32Å; Q173-Q175 PolarHBondContact O-N 2.93Å; Q173-G176 PolarHBondContact O-N 3.09Å; Q173-G176 VanDerWaalsContact O-N 3.11Å; Q173-L178 HydrophobicContact CG-CB 4.12Å; Q173-L178 HydrophobicContact CG-CD1 4.49Å
174H74.7Confident68.6Low169 Ų16984.8 Ų84.878%0.78249%0.485SS*.Hα-helixtrans-69-29.2178.2-164.6-67.3000113K170 W171 G176K170-H174 WeakPolarHBondContact O-CB 3.45Å; K170-H174 PolarHBondContact O-N 2.8Å; W171-H174 PolarHBondContact O-N 3.48Å; H174-G176 PolarHBondContact O-N 3.21Å
175Q75.5Confident67.5Low110 Ų11084.2 Ų84.251%0.51448%0.482SS..THydrogen-bonded Turntrans-78.8-1.9172.9-68.2-68-20.200113.2W171 Q172 Q173 L177W171-Q175 HydrophobicContact CD2-CG 3.97Å; W171-Q175 HydrophobicContact CE3-CG 4.11Å; W171-Q175 HydrophobicContact CH2-CG 3.88Å; W171-Q175 HydrophobicContact CZ2-CG 3.72Å; W171-Q175 HydrophobicContact CZ3-CG 4.07Å; W171-Q175 WeakPolarHBondContact O-CG 3.31Å; W171-Q175 PolarHBondContact O-N 3.41Å; Q172-Q175 PolarHBondContact O-N 2.86Å; Q173-Q175 VanDerWaalsContact C-N 3.32Å; Q173-Q175 PolarHBondContact O-N 2.93Å; Q175-L177 VanDerWaalsContact C-N 3.25Å; Q175-L177 HydrophobicContact CB-CD1 4.26Å; Q175-L177 HydrophobicContact CB-CG 4.47Å; Q175-L177 PolarHBondContact O-N 3.08Å
176G66.1Low66.6Low63 Ų6384.9 Ų84.965%0.64949%0.488SS*.THydrogen-bonded Turntrans74.110.217900000114.8Q172 Q173 H174 L178Q172-G176 PolarHBondContact O-N 3.22Å; Q173-G176 PolarHBondContact O-N 3.09Å; Q173-G176 VanDerWaalsContact O-N 3.11Å; H174-G176 PolarHBondContact O-N 3.21Å; G176-L178 PolarHBondContact O-N 3.31Å
177L64Low65.5Low122 Ų12288.8 Ų88.864%0.63950%0.498SS*.SBendtrans-73.1-16.7176.9-72.4163.3000112.3Q172 Q175Q172-L177 PolarHBondContact O-N 3.29Å; Q172-L177 VanDerWaalsContact O-N 3.11Å; Q175-L177 VanDerWaalsContact C-N 3.25Å; Q175-L177 HydrophobicContact CB-CD1 4.26Å; Q175-L177 HydrophobicContact CB-CG 4.47Å; Q175-L177 PolarHBondContact O-N 3.08Å
178L59.1Low64.2Low28 Ų2892.7 Ų92.715%0.14751%0.508CS..SBendtrans-136.2122.6-176.8-66.1164.4000110.2Q172 Q173 G176 I184Q172-L178 HydrophobicContact CB-CD1 3.55Å; Q172-L178 HydrophobicContact CB-CG 4.33Å; Q173-L178 HydrophobicContact CG-CB 4.12Å; Q173-L178 HydrophobicContact CG-CD1 4.49Å; G176-L178 PolarHBondContact O-N 3.31Å; L178-I184 HydrophobicContact CB-CD1 4.13Å; L178-I184 HydrophobicContact CD1-CD1 3.2Å; L178-I184 HydrophobicContact CD2-CD1 3.3Å; L178-I184 HydrophobicContact CD2-CG1 3.98Å; L178-I184 HydrophobicContact CG-CD1 3.66Å
179P59.6Low63Low82 Ų8294 Ų9453%0.53253%0.525SS..  trans-61139.5172.7-19.530.2000111G181 T182P179-G181 PolarHBondContact O-N 2.97Å; P179-T182 HydrophobicContact CB-CG2 4.37Å; P179-T182 HydrophobicContact CG-CG2 4.37Å; P179-T182 PolarHBondContact O-N 3.46Å; P179-T182 PolarHBondContact O-OG1 3.01Å
180P58.4Low62.1Low129 Ų12999.4 Ų99.484%0.83855%0.547SS*.THydrogen-bonded Turntrans-57.8127.617524.4-32.2000109.8
181G59.2Low60.9Low80 Ų8095.3 Ų95.383%0.82554%0.538SS*.THydrogen-bonded Turntrans98.8-2.6179.200000116.2P179 A183P179-G181 PolarHBondContact O-N 2.97Å; G181-A183 PolarHBondContact O-N 3.2Å
182T57.7Low59.2Low52 Ų5290.7 Ų90.732%0.31953%0.533SS..  trans-73.9118.4171.9410000111.2P179 I184P179-T182 HydrophobicContact CB-CG2 4.37Å; P179-T182 HydrophobicContact CG-CG2 4.37Å; P179-T182 PolarHBondContact O-N 3.46Å; P179-T182 PolarHBondContact O-OG1 3.01Å; T182-I184 PolarHBondContact O-N 3.31Å
183A54.9Low57.6Low82 Ų8294 Ų9468%0.67855%0.553SS**  trans-70.5109168.400000108.5G181 A192G181-A183 PolarHBondContact O-N 3.2Å; A183-A192 WeakPolarHBondContact O-CB 3.33Å; A183-A192 PolarHBondContact O-N 3.25Å
184I54.3Low56.6Low34 Ų3497.3 Ų97.317%0.17457%0.566CS.*EExtended strand (participates in β ladder)trans-101.6123.3-179.4-63.4149.9000107.4L169 L178 T182 V186L169-I184 HydrophobicContact CD1-CB 4.13Å; L169-I184 HydrophobicContact CD1-CD1 3.75Å; L169-I184 HydrophobicContact CD1-CG2 4.44Å; L178-I184 HydrophobicContact CB-CD1 4.13Å; L178-I184 HydrophobicContact CD1-CD1 3.2Å; L178-I184 HydrophobicContact CD2-CD1 3.3Å; L178-I184 HydrophobicContact CD2-CG1 3.98Å; L178-I184 HydrophobicContact CG-CD1 3.66Å; T182-I184 PolarHBondContact O-N 3.31Å; I184-V186 PolarHBondContact O-N 3.21Å; I184-V186 VanDerWaalsContact O-N 3.09Å
185D56Low55.1Low56 Ų5698.1 Ų98.130%0.29957%0.57SS.*EExtended strand (participates in β ladder)trans-75.798.3166.2-173.5-11.3000107.4F187 R188 G189 A192D185-F187 PolarHBondContact O-N 3.35Å; D185-F187 VanDerWaalsContact O-N 3.08Å; D185-F187 PolarHBondContact OD1-N 3.28Å; D185-R188 HydrophobicContact CB-CB 4.1Å; D185-R188 HydrophobicContact CB-CG 4.38Å; D185-R188 PolarHBondContact O-N 3.01Å; D185-R188 WeakPolarHBondContact OD2-CD 3.21Å; D185-R188 VanDerWaalsContact OD2-CG 3.31Å; D185-R188 WeakPolarHBondContact OD2-CG 3.48Å; D185-R188 IonicContact OD2-NE 3.35Å; D185-R188 PolarHBondContact OD2-NE 3.13Å; D185-G189 PolarHBondContact O-N 3.44Å; D185-A192 HydrophobicContact CB-CB 4.37Å
186V58.3Low54Low65 Ų6598.3 Ų98.339%0.39457%0.574SS.*THydrogen-bonded Turntrans-56.8-25.8-175.5-1740000111.6L165 L169 I184L165-V186 HydrophobicContact CB-CG1 4.2Å; L165-V186 HydrophobicContact CD1-CG1 3.87Å; L165-V186 HydrophobicContact CD2-CG1 3.6Å; L165-V186 HydrophobicContact CG-CG1 4.08Å; L169-V186 HydrophobicContact CD1-CG2 4.43Å; I184-V186 PolarHBondContact O-N 3.21Å; I184-V186 VanDerWaalsContact O-N 3.09Å
187F51.9Low53.6Low140 Ų140102.4 Ų102.461%0.61458%0.576SS**THydrogen-bonded Turntrans-85.7-20.8178.5-65.3-76.2000113.8Y17 D185Y17-F187 AromaticContact CE1-CZ 3.99Å; Y17-F187 HydrophobicContact CE1-CZ 3.99Å; Y17-F187 AromaticContact CZ-CZ 3.9Å; D185-F187 PolarHBondContact O-N 3.35Å; D185-F187 VanDerWaalsContact O-N 3.08Å; D185-F187 PolarHBondContact OD1-N 3.28Å
188R53.1Low53.6Low201 Ų201102.2 Ų102.276%0.75858%0.576SS**THydrogen-bonded Turntrans-94.1-9.6179-72.3-174.3179.8-156.1-2.9114.1D185 K190D185-R188 HydrophobicContact CB-CB 4.1Å; D185-R188 HydrophobicContact CB-CG 4.38Å; D185-R188 PolarHBondContact O-N 3.01Å; D185-R188 WeakPolarHBondContact OD2-CD 3.21Å; D185-R188 VanDerWaalsContact OD2-CG 3.31Å; D185-R188 WeakPolarHBondContact OD2-CG 3.48Å; D185-R188 IonicContact OD2-NE 3.35Å; D185-R188 PolarHBondContact OD2-NE 3.13Å; R188-K190 PolarHBondContact O-N 3.24Å
189G52Low54.1Low72 Ų72101.6 Ų101.674%0.74257%0.572SS**THydrogen-bonded Turntrans59.317.318000000113.9D185D185-G189 PolarHBondContact O-N 3.44Å
190K52.5Low54.9Low162 Ų162103.5 Ų103.570%0.70457%0.572SS**EExtended strand (participates in β ladder)trans-131.9143.2179.3-69.5-176.8179.4-178.70107.5R188 A192R188-K190 PolarHBondContact O-N 3.24Å; K190-A192 PolarHBondContact O-N 2.69Å
191A47.7Very low55.9Low50 Ų5099 Ų9941%0.41354%0.543SS..EExtended strand (participates in β ladder)trans-49.3132161.300000107.1L193A191-L193 PolarHBondContact O-N 3.49Å
192A42.6Very low56.9Low56 Ų5695.3 Ų95.346%0.46350%0.504SS..  trans-70.473.8178.800000109A183 D185 K190 K194A183-A192 WeakPolarHBondContact O-CB 3.33Å; A183-A192 PolarHBondContact O-N 3.25Å; D185-A192 HydrophobicContact CB-CB 4.37Å; K190-A192 PolarHBondContact O-N 2.69Å; A192-K194 PolarHBondContact O-N 2.85Å
193L41.4Very low58Low149 Ų14995.1 Ų95.178%0.7851%0.508SS*.  trans-65.276.9149.1-83.8151.5000105A191 E195A191-L193 PolarHBondContact O-N 3.49Å; L193-E195 PolarHBondContact O-N 3.18Å
194K48.6Very low59.4Low141 Ų14195 Ų9561%0.61350%0.499SS*.  trans-53.5119.6147.5-96.4179171.9176.20103.7A192 L196A192-K194 PolarHBondContact O-N 2.85Å; K194-L196 VanDerWaalsContact C-N 3.34Å; K194-L196 PolarHBondContact O-N 3.48Å
195E44.6Very low60.9Low187 Ų18796.4 Ų96.487%0.87451%0.509SS*.  trans-47.1109.8166.7-72.1-179.916600106.2L193 E197L193-E195 PolarHBondContact O-N 3.18Å; E195-E197 PolarHBondContact O-N 2.79Å
196L51.9Low62.2Low114 Ų11495.7 Ų95.760%0.59751%0.511SS*.  trans-75.782.6-168.9-103149.3000105.6K194 D198 R453K194-L196 VanDerWaalsContact C-N 3.34Å; K194-L196 PolarHBondContact O-N 3.48Å; L196-D198 PolarHBondContact O-N 2.94Å; L196-R453 VanDerWaalsContact CB-NH2 3.3Å; L196-R453 VanDerWaalsContact CD2-CZ 3.47Å; L196-R453 PolarHBondContact O-NH2 3.32Å
197E57.9Low63.6Low148 Ų14893.8 Ų93.869%0.69250%0.5SS*.  trans-45.9128.1176.6-78.1-174.5166.700109.3E195 E199 R453E195-E197 PolarHBondContact O-N 2.79Å; E197-E199 PolarHBondContact O-N 3.43Å; E197-R453 PolarHBondContact O-NH2 3.45Å
198D62.8Low65.4Low119 Ų11990 Ų9064%0.63649%0.488SS*.  trans-58.3135.2178.2-71-37.4000110L196 K200 N498L196-D198 PolarHBondContact O-N 2.94Å; D198-K200 PolarHBondContact O-N 2.83Å; D198-N498 PolarHBondContact O-ND2 3.49Å
199E70.8Confident67.1Low15 Ų1580.5 Ų80.57%0.0745%0.452CS..  trans-66.7114.6177.5-60-164.1150.300110E197 S451 G452 R453 E455 W456 N498E197-E199 PolarHBondContact O-N 3.43Å; E199-S451 VanDerWaalsContact CD-OG 3.31Å; E199-S451 WeakPolarHBondContact OE1-CB 3.24Å; E199-S451 PolarHBondContact OE1-OG 3.46Å; E199-S451 WeakPolarHBondContact OE2-CB 3.45Å; E199-S451 PolarHBondContact OE2-OG 2.84Å; E199-G452 PolarHBondContact OE1-N 3.5Å; E199-R453 HydrophobicContact CG-CG 4.48Å; E199-R453 WeakPolarHBondContact OE1-CB 3.3Å; E199-R453 WeakPolarHBondContact OE1-CG 3.47Å; E199-R453 PolarHBondContact OE1-N 2.84Å; E199-E455 WeakPolarHBondContact OE2-CB 3.46Å; E199-W456 PolarHBondContact O-NE1 3.42Å; E199-N498 WeakPolarHBondContact CA-ND2 3.42Å
200K77.2Confident68.7Low121 Ų12186.5 Ų86.553%0.52645%0.452SS..  trans-116.9149.4177.1-72.6178.1-172.9176.70109.7D198 P514D198-K200 PolarHBondContact O-N 2.83Å; K200-P514 HydrophobicContact CB-CB 3.43Å; K200-P514 VanDerWaalsContact CB-CB 3.43Å; K200-P514 HydrophobicContact CB-CG 4.36Å
201P77.7Confident69.9Low34 Ų3479.9 Ų79.922%0.22143%0.425CS..  trans-66.5147.117829.4-34.3000110.2A203 W456 C468 H479 P514P201-A203 PolarHBondContact O-N 2.68Å; P201-W456 HydrophobicContact CB-CH2 4.2Å; P201-W456 HydrophobicContact CB-CZ3 4.18Å; P201-W456 HydrophobicContact CG-CH2 4.01Å; P201-W456 HydrophobicContact CG-CZ2 4.32Å; P201-W456 HydrophobicContact CG-CZ3 4.46Å; P201-C468 HydrophobicContact CB-CB 4.26Å; P201-H479 HydrophobicContact CB-CB 4.05Å; P201-H479 HydrophobicContact CG-CB 4.42Å; P201-P514 WeakPolarHBondContact O-CA 3.41Å
202P80.2Confident71.1Confident4 Ų479.2 Ų79.23%0.02642%0.423CS..  trans-63128.1177.824.7-32.3000110.9Y458 L466 H479 L481 L500 W512P202-Y458 HydrophobicContact CG-CD1 4.42Å; P202-Y458 HydrophobicContact CG-CE1 4.12Å; P202-L466 HydrophobicContact CG-CD2 3.59Å; P202-H479 PolarHBondContact O-CD2 2.87Å; P202-H479 VanDerWaalsContact O-CD2 3.23Å; P202-H479 PolarHBondContact O-NE2 2.87Å; P202-L481 WeakPolarHBondContact O-CD1 3.37Å; P202-L500 HydrophobicContact CG-CD2 4.06Å; P202-W512 HydrophobicContact CB-CB 3.63Å
203A82.1Confident72.1Confident47 Ų4786.4 Ų86.439%0.38845%0.448SS..  trans-122.2-28179.600000113.1P201 K513 P514P201-A203 PolarHBondContact O-N 2.68Å; A203-K513 PolarHBondContact N-O 3.21Å; A203-P514 WeakPolarHBondContact CB-OXT 3.31Å
204T84.1Confident73.7Confident80 Ų8088.6 Ų88.649%0.49145%0.451SS..EExtended strand (participates in β ladder)trans-126.8142.7-173.263.30000112.4A206 W512 K513T204-A206 PolarHBondContact O-N 2.78Å; T204-W512 WeakPolarHBondContact O-CA 2.95Å; T204-K513 PolarHBondContact N-O 3.01Å; T204-K513 PolarHBondContact O-N 3.4Å
205V84.8Confident75.3Confident63 Ų6383.5 Ų83.538%0.38243%0.432SS..EExtended strand (participates in β ladder)trans-75.5114.7170-1780000108W512V205-W512 HydrophobicContact CB-CE3 4.48Å; V205-W512 HydrophobicContact CB-CZ3 4.37Å; V205-W512 HydrophobicContact CG2-CD2 4.15Å; V205-W512 HydrophobicContact CG2-CE3 3.66Å; V205-W512 HydrophobicContact CG2-CH2 3.27Å; V205-W512 HydrophobicContact CG2-CZ2 3.76Å; V205-W512 HydrophobicContact CG2-CZ3 3.19Å
206A83.7Confident77.3Confident42 Ų4276 Ų7635%0.34740%0.397SS..EExtended strand (participates in β ladder)trans-80.1-45.3175.100000111.5T204 L511 K513T204-A206 PolarHBondContact O-N 2.78Å; A206-L511 PolarHBondContact N-O 3.17Å; A206-K513 HydrophobicContact CB-CB 4.22Å; A206-K513 HydrophobicContact CB-CD 3.73Å; A206-K513 HydrophobicContact CB-CG 3.71Å
207V88Confident79.2Confident25 Ų2570.6 Ų70.615%0.15237%0.369CS..EExtended strand (participates in β ladder)trans-148.1141.9-173176.50000109.5I209 L511V207-I209 HydrophobicContact CG1-CG1 4.26Å; V207-L511 HydrophobicContact CB-CB 4.19Å; V207-L511 HydrophobicContact CB-CD1 4.16Å; V207-L511 HydrophobicContact CG1-CD1 4.42Å; V207-L511 PolarHBondContact N-O 3.22Å; V207-L511 PolarHBondContact O-N 3.5Å
208T89.4Confident80.8Confident60 Ų6065.8 Ų65.837%0.36835%0.347SS..EExtended strand (participates in β ladder)trans-120.6120.3170-58.60000109.4L508 K510T208-L508 HydrophobicContact CG2-CB 4.35Å; T208-L508 HydrophobicContact CG2-CD2 4.14Å; T208-K510 HydrophobicContact CG2-CG 4.1Å
209I89.1Confident82.2Confident2 Ų260.6 Ų60.61%0.0132%0.319CS..EExtended strand (participates in β ladder)trans-96.8131.6175.2-67.3165000108V207 V211 L229 W241 L508 L509 L511V207-I209 HydrophobicContact CG1-CG1 4.26Å; I209-V211 HydrophobicContact CG2-CG2 4.24Å; I209-L229 HydrophobicContact CD1-CD2 4.17Å; I209-W241 HydrophobicContact CD1-CB 4.08Å; I209-W241 HydrophobicContact CD1-CD2 4.05Å; I209-W241 HydrophobicContact CD1-CE3 4.09Å; I209-W241 HydrophobicContact CD1-CG 4.05Å; I209-W241 HydrophobicContact CG1-CE3 4.24Å; I209-W241 HydrophobicContact CG2-CD2 3.83Å; I209-W241 HydrophobicContact CG2-CE3 3.62Å; I209-W241 HydrophobicContact CG2-CH2 3.42Å; I209-W241 VanDerWaalsContact CG2-CH2 3.42Å; I209-W241 HydrophobicContact CG2-CZ2 3.59Å; I209-W241 HydrophobicContact CG2-CZ3 3.42Å; I209-W241 VanDerWaalsContact CG2-CZ3 3.42Å; I209-L508 WeakPolarHBondContact O-CA 3.48Å; I209-L509 HydrophobicContact CB-CB 4.19Å; I209-L509 HydrophobicContact CD1-CD2 4.19Å; I209-L509 PolarHBondContact N-O 3.05Å; I209-L509 PolarHBondContact O-N 2.52Å; I209-L511 HydrophobicContact CD1-CD1 4.39Å
210R86.7Confident83.3Confident198 Ų19860.3 Ų60.375%0.74732%0.319SS*.EExtended strand (participates in β ladder)trans-111.2116.2175.6-60.3-171.5178.9-128.20.7108.4L508R210-L508 HydrophobicContact CB-CD2 4.5Å; R210-L508 HydrophobicContact CG-CD2 3.67Å
211V77.7Confident84.1Confident23 Ų2359.2 Ų59.214%0.13931%0.312CS..  trans-85.2-28.5-174.1177.80000112.2I209 V217 W241 G507I209-V211 HydrophobicContact CG2-CG2 4.24Å; V211-V217 HydrophobicContact CB-CG2 4.14Å; V211-V217 HydrophobicContact CG1-CG2 4.31Å; V211-V217 HydrophobicContact CG2-CG2 3.42Å; V211-V217 VanDerWaalsContact CG2-CG2 3.42Å; V211-W241 HydrophobicContact CG2-CZ2 3.96Å; V211-G507 PolarHBondContact N-O 2.85Å
212G71.6Confident84.8Confident36 Ų3658.2 Ų58.237%0.37130%0.304SS..  trans170.2169.9174.100000112K214G212-K214 VanDerWaalsContact C-N 3.3Å; G212-K214 PolarHBondContact O-N 2.99Å
213Q64Low85.3Confident207 Ų20758 Ų5897%0.96730%0.303SS*.SBendtrans-80.5-7.9-177.3-69.9-176.3-10.300114
214K74.6Confident85.6Confident195 Ų19558.3 Ų58.385%0.84830%0.301SS*.SBendtrans-144.27.7-179.3-65.7-172.5179-179.10114.1G212G212-K214 VanDerWaalsContact C-N 3.3Å; G212-K214 PolarHBondContact O-N 2.99Å
215C82.3Confident85.6Confident33 Ų3357 Ų5722%0.22329%0.291CS..  trans-120.2146.2179.7-57.90000108.2D235C215-D235 PolarHBondContact SG-OD2 3.13Å
216H86.5Confident85.6Confident30 Ų3054.4 Ų54.414%0.13928%0.277CS..  trans-126.3163.5171.161.1-94.1000110.6E218 S233 L234 I489H216-E218 IonicContact CD2-OE1 3.43Å; H216-E218 PolarHBondContact CD2-OE1 2.84Å; H216-E218 IonicContact CE1-OE1 3.53Å; H216-E218 IonicContact NE2-OE1 3.34Å; H216-E218 PolarHBondContact NE2-OE1 3.27Å; H216-S233 WeakPolarHBondContact O-CA 3.27Å; H216-L234 PolarHBondContact O-N 3.43Å; H216-I489 WeakPolarHBondContact CD2-CD1 3.3Å
217V91.2Very high85.6Confident1 Ų157.3 Ų57.31%0.00628%0.283CS..EExtended strand (participates in β ladder)trans-87.7121.5179.6176.10000108.1V211 C219 A220 I489 Y503V211-V217 HydrophobicContact CB-CG2 4.14Å; V211-V217 HydrophobicContact CG1-CG2 4.31Å; V211-V217 HydrophobicContact CG2-CG2 3.42Å; V211-V217 VanDerWaalsContact CG2-CG2 3.42Å; V217-C219 WeakPolarHBondContact CG1-O 3.47Å; V217-A220 HydrophobicContact CG1-CB 4.16Å; V217-I489 WeakPolarHBondContact O-CD1 3.25Å; V217-Y503 HydrophobicContact CB-CD2 4.34Å; V217-Y503 HydrophobicContact CB-CG 4.42Å; V217-Y503 HydrophobicContact CG1-CD2 4.01Å; V217-Y503 HydrophobicContact CG1-CG 4.06Å; V217-Y503 WeakPolarHBondContact O-CD2 3.3Å
218E92.3Very high85.5Confident47 Ų4757 Ų5722%0.2228%0.28CS..EExtended strand (participates in β ladder)trans-84.8-31.8175.8-76.4-66.2162.200111.2H216 G232 L234 V267 I489 Y503H216-E218 IonicContact CD2-OE1 3.43Å; H216-E218 PolarHBondContact CD2-OE1 2.84Å; H216-E218 IonicContact CE1-OE1 3.53Å; H216-E218 IonicContact NE2-OE1 3.34Å; H216-E218 PolarHBondContact NE2-OE1 3.27Å; E218-G232 PolarHBondContact N-O 3.27Å; E218-L234 HydrophobicContact CG-CD1 4.36Å; E218-V267 VanDerWaalsContact CB-O 3.23Å; E218-V267 WeakPolarHBondContact CB-O 3.5Å; E218-I489 VanDerWaalsContact O-CG2 3.32Å; E218-I489 WeakPolarHBondContact O-CG2 3.46Å; E218-Y503 WeakPolarHBondContact O-CE2 3.2Å
219C92.5Very high85.7Confident10 Ų1054.1 Ų54.17%0.06826%0.262CS..EExtended strand (participates in β ladder)trans-147.3142.8176.558.50000111.9V217 S231 G232 V267 L270V217-C219 WeakPolarHBondContact CG1-O 3.47Å; C219-S231 CarbonylContact O-C 3.56Å; C219-S231 WeakPolarHBondContact O-CA 3.35Å; C219-G232 PolarHBondContact N-O 2.94Å; C219-G232 PolarHBondContact O-N 3.32Å; C219-V267 PolarHBondContact SG-O 2.82Å; C219-V267 VanDerWaalsContact SG-O 3.33Å; C219-L270 VanDerWaalsContact SG-CG 3.57Å
220A93.6Very high85.9Confident8 Ų854 Ų547%0.06626%0.262CS..EExtended strand (participates in β ladder)trans-136141.117100000110.7V217 L229 V230 Y503 L509V217-A220 HydrophobicContact CG1-CB 4.16Å; A220-L229 HydrophobicContact CB-CD1 4.38Å; A220-V230 CarbonylContact C-O 3.54Å; A220-V230 VanDerWaalsContact CA-O 3.3Å; A220-V230 WeakPolarHBondContact CA-O 3.48Å; A220-Y503 HydrophobicContact CB-CD1 3.52Å; A220-Y503 HydrophobicContact CB-CE1 3.55Å; A220-Y503 HydrophobicContact CB-CG 4.3Å; A220-L509 HydrophobicContact CB-CD1 3.76Å
221R94Very high86.2Confident99 Ų9944.6 Ų44.637%0.37423%0.226SC..EExtended strand (participates in β ladder)trans-144.7141.3-178.6-158.5169.9-168.61607.9111.4V230 L270 F272R221-V230 PolarHBondContact N-O 3.08Å; R221-V230 PolarHBondContact O-N 3.12Å; R221-L270 VanDerWaalsContact CD-O 3.27Å; R221-L270 WeakPolarHBondContact CD-O 3.34Å; R221-L270 PolarHBondContact NH1-O 3.37Å; R221-F272 HydrophobicContact CB-CD2 4.28Å; R221-F272 HydrophobicContact CB-CE2 3.98Å; R221-F272 HydrophobicContact CG-CD2 4.13Å; R221-F272 HydrophobicContact CG-CE2 4.28Å; R221-F272 WeakPolarHBondContact O-CE2 3.23Å
222F92.3Very high87Confident12 Ų1243.5 Ų43.55%0.05322%0.219CC..EExtended strand (participates in β ladder)trans-82.3143.9168.4-70-78.4000110.4F228 L229 F243 F272 A492 H493 H494 L499 A501 L511F222-F228 CarbonylContact C-O 3.57Å; F222-F228 WeakPolarHBondContact CA-O 3.17Å; F222-L229 HydrophobicContact CD1-CB 4Å; F222-L229 HydrophobicContact CD1-CD1 3.97Å; F222-L229 HydrophobicContact CD2-CD1 4.33Å; F222-L229 HydrophobicContact CE1-CB 3.86Å; F222-L229 HydrophobicContact CE1-CD1 3.81Å; F222-L229 HydrophobicContact CE1-CD2 4.32Å; F222-L229 HydrophobicContact CE1-CG 4.22Å; F222-L229 HydrophobicContact CE2-CD1 4.17Å; F222-L229 HydrophobicContact CG-CD1 4.24Å; F222-L229 HydrophobicContact CZ-CD1 3.92Å; F222-L229 HydrophobicContact CZ-CD2 4.46Å; F222-F243 HydrophobicContact CE1-CB 4.04Å; F222-F243 HydrophobicContact CE1-CD1 4.47Å; F222-F243 HydrophobicContact CE1-CG 4.25Å; F222-F272 WeakPolarHBondContact O-CD2 3.47Å; F222-A492 HydrophobicContact CD2-CB 4.1Å; F222-A492 HydrophobicContact CE2-CB 4.32Å; F222-A492 WeakPolarHBondContact CE2-O 3.34Å; F222-H493 WeakPolarHBondContact CD2-O 3.44Å; F222-H494 HydrophobicContact CD1-CB 4.37Å; F222-H494 AromaticContact CD1-CD2 3.55Å; F222-H494 HydrophobicContact CD2-CB 4.24Å; F222-H494 HydrophobicContact CE1-CB 4.34Å; F222-H494 AromaticContact CE1-CD2 3.78Å; F222-H494 HydrophobicContact CE2-CB 4.23Å; F222-H494 HydrophobicContact CG-CB 4.3Å; F222-H494 HydrophobicContact CZ-CB 4.27Å; F222-L499 HydrophobicContact CE1-CD2 4.11Å; F222-L499 HydrophobicContact CZ-CD2 3.97Å; F222-A501 HydrophobicContact CE2-CB 3.65Å; F222-A501 HydrophobicContact CZ-CB 3.88Å; F222-L511 HydrophobicContact CZ-CD2 3.9Å
223S91.1Very high88Confident0 Ų041.9 Ų41.90%020%0.202CC..  trans-67.4147.1169.656.80000110.4D225 G226 Q227 F228 P495S223-D225 WeakPolarHBondContact CB-OD1 3.25Å; S223-D225 PolarHBondContact O-N 3.44Å; S223-D225 PolarHBondContact OG-OD1 3Å; S223-G226 WeakPolarHBondContact O-CA 3.4Å; S223-G226 PolarHBondContact O-N 2.8Å; S223-Q227 PolarHBondContact OG-N 3.5Å; S223-F228 PolarHBondContact N-O 3.22Å; S223-F228 PolarHBondContact OG-N 3.13Å; S223-F228 PolarHBondContact OG-O 3.1Å; S223-P495 WeakPolarHBondContact O-CG 3.45Å
224P87.2Confident89.3Confident53 Ų5335.1 Ų35.134%0.34417%0.172SC..THydrogen-bonded Turntrans-56.3-29.4178.3-30.136000114.9G226 F272 S276 H496P224-G226 VanDerWaalsContact C-N 3.26Å; P224-F272 HydrophobicContact CG-CB 4.12Å; P224-S276 WeakPolarHBondContact CD-OG 3.43Å; P224-H496 PolarHBondContact O-NE2 2.71Å
225D84.9Confident90Very high53 Ų5329 Ų2928%0.28315%0.149SC..THydrogen-bonded Turntrans-78-6.9174.269.2-4000114.1S223 Q227 S276 H496S223-D225 WeakPolarHBondContact CB-OD1 3.25Å; S223-D225 PolarHBondContact O-N 3.44Å; S223-D225 PolarHBondContact OG-OD1 3Å; D225-Q227 VanDerWaalsContact C-N 3.29Å; D225-Q227 HydrophobicContact CB-CG 4.31Å; D225-Q227 PolarHBondContact O-N 3Å; D225-Q227 WeakPolarHBondContact OD1-CB 3.46Å; D225-Q227 PolarHBondContact OD1-N 3.26Å; D225-Q227 VanDerWaalsContact OD2-CD 3.28Å; D225-Q227 WeakPolarHBondContact OD2-CG 3.32Å; D225-S276 PolarHBondContact N-OG 2.95Å; D225-S276 VanDerWaalsContact N-OG 3.16Å; D225-H496 PolarHBondContact O-CD2 2.49Å
226G84Confident90.4Very high8 Ų827.5 Ų27.58%0.08214%0.139CC..SBendtrans66.823.5-177.600000114.5S223 P224 F243 H494S223-G226 WeakPolarHBondContact O-CA 3.4Å; S223-G226 PolarHBondContact O-N 2.8Å; P224-G226 VanDerWaalsContact C-N 3.26Å; G226-F243 WeakPolarHBondContact O-CE1 3.14Å; G226-F243 WeakPolarHBondContact O-CZ 3.42Å; G226-H494 WeakPolarHBondContact CA-NE2 3.33Å; G226-H494 PolarHBondContact O-NE2 2.96Å
227Q84.5Confident90.7Very high103 Ų10329.5 Ų29.548%0.48115%0.147SC..SBendtrans-97-27.5-179.9-64.5-171.720.100113.8S223 D225 R249S223-Q227 PolarHBondContact OG-N 3.5Å; D225-Q227 VanDerWaalsContact C-N 3.29Å; D225-Q227 HydrophobicContact CB-CG 4.31Å; D225-Q227 PolarHBondContact O-N 3Å; D225-Q227 WeakPolarHBondContact OD1-CB 3.46Å; D225-Q227 PolarHBondContact OD1-N 3.26Å; D225-Q227 VanDerWaalsContact OD2-CD 3.28Å; D225-Q227 WeakPolarHBondContact OD2-CG 3.32Å; Q227-R249 PolarHBondContact O-NH1 3.23Å
228F86.7Confident90.8Very high19 Ų1929.4 Ų29.48%0.08315%0.147CC..  trans-124.9136-172-54.2-83.5000109.8F222 S223 V230 V240 R249 I293F222-F228 CarbonylContact C-O 3.57Å; F222-F228 WeakPolarHBondContact CA-O 3.17Å; S223-F228 PolarHBondContact N-O 3.22Å; S223-F228 PolarHBondContact OG-N 3.13Å; S223-F228 PolarHBondContact OG-O 3.1Å; F228-V230 HydrophobicContact CB-CG2 4.42Å; F228-V240 HydrophobicContact CB-CG1 4.03Å; F228-V240 HydrophobicContact CD1-CG1 3.52Å; F228-V240 HydrophobicContact CE1-CG1 4.43Å; F228-V240 HydrophobicContact CG-CG1 4.19Å; F228-R249 VanDerWaalsContact CE1-CZ 3.47Å; F228-I293 HydrophobicContact CD1-CG2 4.36Å; F228-I293 HydrophobicContact CE1-CG2 4.25Å; F228-I293 HydrophobicContact CZ-CG2 4.41Å
229L92Very high90.7Very high0 Ų028.3 Ų28.30%014%0.142CC..EExtended strand (participates in β ladder)trans-106.3124.5160.717164.9000106.5I209 A220 F222 W241 F243 L509 L511I209-L229 HydrophobicContact CD1-CD2 4.17Å; A220-L229 HydrophobicContact CB-CD1 4.38Å; F222-L229 HydrophobicContact CD1-CB 4Å; F222-L229 HydrophobicContact CD1-CD1 3.97Å; F222-L229 HydrophobicContact CD2-CD1 4.33Å; F222-L229 HydrophobicContact CE1-CB 3.86Å; F222-L229 HydrophobicContact CE1-CD1 3.81Å; F222-L229 HydrophobicContact CE1-CD2 4.32Å; F222-L229 HydrophobicContact CE1-CG 4.22Å; F222-L229 HydrophobicContact CE2-CD1 4.17Å; F222-L229 HydrophobicContact CG-CD1 4.24Å; F222-L229 HydrophobicContact CZ-CD1 3.92Å; F222-L229 HydrophobicContact CZ-CD2 4.46Å; L229-W241 HydrophobicContact CB-CB 4.24Å; L229-W241 HydrophobicContact CD2-CB 4.35Å; L229-W241 HydrophobicContact CG-CB 4.42Å; L229-W241 PolarHBondContact N-O 2.5Å; L229-W241 PolarHBondContact O-N 3.16Å; L229-F243 HydrophobicContact CB-CB 4.22Å; L229-F243 HydrophobicContact CD2-CB 4.37Å; L229-L509 HydrophobicContact CD2-CD1 4.31Å; L229-L509 HydrophobicContact CD2-CD2 3.89Å; L229-L511 HydrophobicContact CD2-CD1 4.29Å; L229-L511 HydrophobicContact CD2-CD2 4.02Å
230V93.5Very high90.7Very high0 Ų027.9 Ų27.90%014%0.138CC..EExtended strand (participates in β ladder)trans-119.2133.2178.5-179.10000110A220 R221 F228 I238 E239 V240 L270 F272 I279A220-V230 CarbonylContact C-O 3.54Å; A220-V230 VanDerWaalsContact CA-O 3.3Å; A220-V230 WeakPolarHBondContact CA-O 3.48Å; R221-V230 PolarHBondContact N-O 3.08Å; R221-V230 PolarHBondContact O-N 3.12Å; F228-V230 HydrophobicContact CB-CG2 4.42Å; V230-I238 HydrophobicContact CG1-CG2 3.33Å; V230-E239 VanDerWaalsContact CA-O 3.29Å; V230-E239 WeakPolarHBondContact CA-O 3.46Å; V230-E239 WeakPolarHBondContact CG1-O 3.35Å; V230-V240 HydrophobicContact CG2-CB 4.17Å; V230-V240 HydrophobicContact CG2-CG1 3.92Å; V230-V240 HydrophobicContact CG2-CG2 3.88Å; V230-L270 HydrophobicContact CG1-CD1 4Å; V230-F272 HydrophobicContact CB-CE2 4.3Å; V230-F272 HydrophobicContact CB-CZ 3.74Å; V230-F272 HydrophobicContact CG2-CE1 4.1Å; V230-F272 HydrophobicContact CG2-CE2 4.45Å; V230-F272 HydrophobicContact CG2-CZ 3.46Å; V230-F272 VanDerWaalsContact CG2-CZ 3.46Å; V230-I279 HydrophobicContact CB-CD1 3.89Å; V230-I279 HydrophobicContact CG1-CD1 3.42Å; V230-I279 VanDerWaalsContact CG1-CD1 3.42Å; V230-I279 HydrophobicContact CG2-CD1 4.11Å
231S93.9Very high90.6Very high0 Ų028.1 Ų28.10%014%0.138CC..EExtended strand (participates in β ladder)trans-113.4142.617560.60000110.9C219 I238 E239 W241C219-S231 CarbonylContact O-C 3.56Å; C219-S231 WeakPolarHBondContact O-CA 3.35Å; S231-I238 WeakPolarHBondContact O-CA 3.15Å; S231-E239 PolarHBondContact N-O 3.4Å; S231-E239 PolarHBondContact O-N 3.18Å; S231-W241 PolarHBondContact OG-NE1 2.87Å
232G93.8Very high90.2Very high0 Ų025.6 Ų25.60%013%0.131CC..EExtended strand (participates in β ladder)trans-109.2125.4166.700000108.9E218 C219 F237 L270E218-G232 PolarHBondContact N-O 3.27Å; C219-G232 PolarHBondContact N-O 2.94Å; C219-G232 PolarHBondContact O-N 3.32Å; G232-F237 WeakPolarHBondContact CA-O 3.46Å; G232-L270 VanDerWaalsContact N-CD1 3.32Å
233S92.9Very high89.8Confident1 Ų125.9 Ų25.91%0.00713%0.133CC..EExtended strand (participates in β ladder)trans-103165-176.142.40000112.7H216 D235 G236 F237 V267H216-S233 WeakPolarHBondContact O-CA 3.27Å; S233-D235 WeakPolarHBondContact CB-OD1 3.26Å; S233-D235 PolarHBondContact O-N 2.97Å; S233-D235 PolarHBondContact OG-OD1 2.97Å; S233-G236 PolarHBondContact O-N 3.31Å; S233-G236 VanDerWaalsContact O-N 3.15Å; S233-F237 PolarHBondContact N-O 3.47Å; S233-F237 PolarHBondContact OG-O 3.16Å; S233-V267 PolarHBondContact O-N 2.94Å
234L91.6Very high89.5Confident65 Ų6529.7 Ų29.734%0.3416%0.156SC..THydrogen-bonded Turntrans-59.3-31.7176.3-171.976.8000112.7H216 E218 G236 T266H216-L234 PolarHBondContact O-N 3.43Å; E218-L234 HydrophobicContact CG-CD1 4.36Å; L234-G236 PolarHBondContact O-N 3.28Å; L234-T266 HydrophobicContact CD1-CG2 3.45Å; L234-T266 VanDerWaalsContact CD1-CG2 3.45Å; L234-T266 HydrophobicContact CG-CG2 4.05Å; L234-T266 WeakPolarHBondContact O-CA 3.41Å; L234-T266 WeakPolarHBondContact O-CG2 3.17Å
235D90.1Very high89.3Confident68 Ų6830.8 Ų30.836%0.36416%0.162SC..THydrogen-bonded Turntrans-78.34178.856.813.3000114.1C215 S233 F237C215-D235 PolarHBondContact SG-OD2 3.13Å; S233-D235 WeakPolarHBondContact CB-OD1 3.26Å; S233-D235 PolarHBondContact O-N 2.97Å; S233-D235 PolarHBondContact OG-OD1 2.97Å; D235-F237 VanDerWaalsContact C-N 3.35Å; D235-F237 HydrophobicContact CB-CD2 4.2Å; D235-F237 VanDerWaalsContact CG-CD2 3.43Å; D235-F237 WeakPolarHBondContact OD1-CD2 3.14Å; D235-F237 PolarHBondContact OD1-N 3.35Å; D235-F237 VanDerWaalsContact OD1-N 3.16Å
236G90.4Very high89.2Confident0 Ų028.9 Ų28.90%016%0.155CC..SBendtrans87.9-3.3178.100000114.2S233 L234 M262 M263 D265S233-G236 PolarHBondContact O-N 3.31Å; S233-G236 VanDerWaalsContact O-N 3.15Å; L234-G236 PolarHBondContact O-N 3.28Å; G236-M262 CarbonylContact O-C 3.53Å; G236-M262 WeakPolarHBondContact O-CA 3.08Å; G236-M263 PolarHBondContact O-N 3.12Å; G236-D265 WeakPolarHBondContact CA-O 3.5Å
237F92.1Very high89.3Confident72 Ų7235.7 Ų35.732%0.31618%0.182SC..EExtended strand (participates in β ladder)trans-77.9148.2178.5-69.8-67.4000112.6G232 S233 D235 F260 M262G232-F237 WeakPolarHBondContact CA-O 3.46Å; S233-F237 PolarHBondContact N-O 3.47Å; S233-F237 PolarHBondContact OG-O 3.16Å; D235-F237 VanDerWaalsContact C-N 3.35Å; D235-F237 HydrophobicContact CB-CD2 4.2Å; D235-F237 VanDerWaalsContact CG-CD2 3.43Å; D235-F237 WeakPolarHBondContact OD1-CD2 3.14Å; D235-F237 PolarHBondContact OD1-N 3.35Å; D235-F237 VanDerWaalsContact OD1-N 3.16Å; F237-F260 HydrophobicContact CD1-CB 3.81Å; F237-F260 HydrophobicContact CE1-CB 4.34Å; F237-M262 HydrophobicContact CD1-CB 3.89Å; F237-M262 HydrophobicContact CE1-CB 4Å
238I92.8Very high89.4Confident0 Ų033.3 Ų33.30%017%0.172CC..EExtended strand (participates in β ladder)trans-121.9113.5174.3-55.9168000108V230 S231 M261 M263 V267 L270 I279 A281 W291V230-I238 HydrophobicContact CG1-CG2 3.33Å; S231-I238 WeakPolarHBondContact O-CA 3.15Å; I238-M261 HydrophobicContact CB-CB 4Å; I238-M261 HydrophobicContact CB-CE 4.31Å; I238-M261 HydrophobicContact CD1-CB 4.5Å; I238-M261 HydrophobicContact CG2-CE 3.81Å; I238-M261 PolarHBondContact N-O 2.7Å; I238-M263 HydrophobicContact CD1-CG 4.36Å; I238-V267 HydrophobicContact CG1-CG1 4.43Å; I238-V267 HydrophobicContact CG1-CG2 4.01Å; I238-L270 HydrophobicContact CD1-CD2 4.17Å; I238-L270 HydrophobicContact CG1-CD2 4.41Å; I238-L270 HydrophobicContact CG2-CD2 4.16Å; I238-I279 HydrophobicContact CG2-CD1 4.23Å; I238-A281 HydrophobicContact CD1-CB 3.44Å; I238-A281 VanDerWaalsContact CD1-CB 3.44Å; I238-W291 HydrophobicContact CD1-CE3 4.26Å; I238-W291 HydrophobicContact CD1-CH2 3.37Å; I238-W291 HydrophobicContact CD1-CZ2 4.04Å; I238-W291 HydrophobicContact CD1-CZ3 3.55Å
239E91.8Very high89.3Confident24 Ų2434.9 Ų34.911%0.11218%0.178CC..EExtended strand (participates in β ladder)trans-115.5130.9-171-66.4-176.7126.300111.3V230 S231 W241 L248 F260V230-E239 VanDerWaalsContact CA-O 3.29Å; V230-E239 WeakPolarHBondContact CA-O 3.46Å; V230-E239 WeakPolarHBondContact CG1-O 3.35Å; S231-E239 PolarHBondContact N-O 3.4Å; S231-E239 PolarHBondContact O-N 3.18Å; E239-W241 HydrophobicContact CB-CZ2 4.06Å; E239-W241 PolarHBondContact O-NE1 3.41Å; E239-W241 WeakPolarHBondContact OE2-CZ2 3.48Å; E239-L248 HydrophobicContact CB-CD2 3.83Å; E239-L248 HydrophobicContact CG-CD2 4.2Å; E239-F260 HydrophobicContact CG-CD1 4.27Å
240V92.7Very high88.7Confident0 Ų042.3 Ų42.30%021%0.21CC..EExtended strand (participates in β ladder)trans-96.6124.8175.1-166.30000110.3F228 V230 R249 L252 Y254 Q255 M261F228-V240 HydrophobicContact CB-CG1 4.03Å; F228-V240 HydrophobicContact CD1-CG1 3.52Å; F228-V240 HydrophobicContact CE1-CG1 4.43Å; F228-V240 HydrophobicContact CG-CG1 4.19Å; V230-V240 HydrophobicContact CG2-CB 4.17Å; V230-V240 HydrophobicContact CG2-CG1 3.92Å; V230-V240 HydrophobicContact CG2-CG2 3.88Å; V240-R249 PolarHBondContact O-N 3.17Å; V240-R249 VanDerWaalsContact O-N 3.07Å; V240-L252 HydrophobicContact CB-CD1 3.94Å; V240-L252 HydrophobicContact CG1-CD1 3.98Å; V240-L252 HydrophobicContact CG2-CD1 4.01Å; V240-Y254 WeakPolarHBondContact CG2-OH 3.35Å; V240-Q255 PolarHBondContact O-NE2 2.64Å; V240-Q255 PolarHBondContact O-OE1 2.76Å; V240-Q255 VanDerWaalsContact O-OE1 3.1Å; V240-M261 HydrophobicContact CG2-CE 3.93Å
241W90.3Very high88.1Confident14 Ų1448.3 Ų48.35%0.05324%0.242CC..EExtended strand (participates in β ladder)trans-112.7145.4-176-56.792.6000111.3I209 V211 L229 S231 E239 L248I209-W241 HydrophobicContact CD1-CB 4.08Å; I209-W241 HydrophobicContact CD1-CD2 4.05Å; I209-W241 HydrophobicContact CD1-CE3 4.09Å; I209-W241 HydrophobicContact CD1-CG 4.05Å; I209-W241 HydrophobicContact CG1-CE3 4.24Å; I209-W241 HydrophobicContact CG2-CD2 3.83Å; I209-W241 HydrophobicContact CG2-CE3 3.62Å; I209-W241 HydrophobicContact CG2-CH2 3.42Å; I209-W241 VanDerWaalsContact CG2-CH2 3.42Å; I209-W241 HydrophobicContact CG2-CZ2 3.59Å; I209-W241 HydrophobicContact CG2-CZ3 3.42Å; I209-W241 VanDerWaalsContact CG2-CZ3 3.42Å; V211-W241 HydrophobicContact CG2-CZ2 3.96Å; L229-W241 HydrophobicContact CB-CB 4.24Å; L229-W241 HydrophobicContact CD2-CB 4.35Å; L229-W241 HydrophobicContact CG-CB 4.42Å; L229-W241 PolarHBondContact N-O 2.5Å; L229-W241 PolarHBondContact O-N 3.16Å; S231-W241 PolarHBondContact OG-NE1 2.87Å; E239-W241 HydrophobicContact CB-CZ2 4.06Å; E239-W241 PolarHBondContact O-NE1 3.41Å; E239-W241 WeakPolarHBondContact OE2-CZ2 3.48Å; W241-L248 HydrophobicContact CD2-CD2 3.91Å; W241-L248 HydrophobicContact CE3-CD2 3.79Å; W241-L248 HydrophobicContact CE3-CG 3.98Å; W241-L248 HydrophobicContact CH2-CD2 3.61Å; W241-L248 HydrophobicContact CH2-CG 3.81Å; W241-L248 HydrophobicContact CZ2-CD2 3.76Å; W241-L248 HydrophobicContact CZ2-CG 4.46Å; W241-L248 HydrophobicContact CZ3-CB 4.48Å; W241-L248 HydrophobicContact CZ3-CD2 3.63Å; W241-L248 HydrophobicContact CZ3-CG 3.54Å
242N86.6Confident87.6Confident45 Ų4549 Ų4924%0.24125%0.246CC..EExtended strand (participates in β ladder)trans-85.9106.2159.5-177.7-20.6000108.8T244 T245 G246 K247N242-T244 PolarHBondContact O-N 2.94Å; N242-T244 PolarHBondContact OD1-N 3.18Å; N242-T244 PolarHBondContact OD1-OG1 3.2Å; N242-T245 WeakPolarHBondContact CB-OG1 3.21Å; N242-T245 PolarHBondContact O-N 3.43Å; N242-G246 PolarHBondContact O-N 3.4Å; N242-K247 PolarHBondContact N-O 2.48Å
243F83.9Confident87Confident18 Ų1857 Ų578%0.07928%0.281CS..THydrogen-bonded Turntrans-63.4-21.3-176.662-93.3000114.2F222 G226 L229 H494 L499 L511F222-F243 HydrophobicContact CE1-CB 4.04Å; F222-F243 HydrophobicContact CE1-CD1 4.47Å; F222-F243 HydrophobicContact CE1-CG 4.25Å; G226-F243 WeakPolarHBondContact O-CE1 3.14Å; G226-F243 WeakPolarHBondContact O-CZ 3.42Å; L229-F243 HydrophobicContact CB-CB 4.22Å; L229-F243 HydrophobicContact CD2-CB 4.37Å; F243-H494 AromaticContact CE1-NE2 3.99Å; F243-H494 AromaticContact CZ-NE2 3.68Å; F243-L499 HydrophobicContact CB-CD2 4.18Å; F243-L499 HydrophobicContact CD2-CD2 3.56Å; F243-L499 HydrophobicContact CE2-CD2 4.29Å; F243-L499 HydrophobicContact CG-CD2 4.14Å; F243-L511 HydrophobicContact CB-CD1 3.74Å; F243-L511 WeakPolarHBondContact O-CD1 3.19Å
244T83.2Confident86.6Confident81 Ų8157.6 Ų57.650%0.49728%0.283SS..THydrogen-bonded Turntrans-77.9-32.9176.656.70000112.9N242N242-T244 PolarHBondContact O-N 2.94Å; N242-T244 PolarHBondContact OD1-N 3.18Å; N242-T244 PolarHBondContact OD1-OG1 3.2Å
245T83.9Confident86.3Confident75 Ų7554.7 Ų54.746%0.4627%0.268SS..THydrogen-bonded Turntrans-104.7-17.5-17659.50000113.4N242 K247N242-T245 WeakPolarHBondContact CB-OG1 3.21Å; N242-T245 PolarHBondContact O-N 3.43Å; T245-K247 PolarHBondContact O-N 2.93Å; T245-K247 PolarHBondContact OG1-N 2.99Å
246G82.3Confident85.6Confident13 Ų1353.8 Ų53.813%0.13427%0.27CS..THydrogen-bonded Turntrans69.915.5-173.500000114.3N242N242-G246 PolarHBondContact O-N 3.4Å
247K85.8Confident85.1Confident151 Ų15160.4 Ų60.466%0.65730%0.301SS*.EExtended strand (participates in β ladder)trans-106.7149.9-178.7-64.4-176.4-179.4179.70110.6N242 T245N242-K247 PolarHBondContact N-O 2.48Å; T245-K247 PolarHBondContact O-N 2.93Å; T245-K247 PolarHBondContact OG1-N 2.99Å
248L87.2Confident84.5Confident53 Ų5362.7 Ų62.728%0.27732%0.316SS..EExtended strand (participates in β ladder)trans-56.1140168.5-71.8170.2000110E239 W241 K250 F260E239-L248 HydrophobicContact CB-CD2 3.83Å; E239-L248 HydrophobicContact CG-CD2 4.2Å; W241-L248 HydrophobicContact CD2-CD2 3.91Å; W241-L248 HydrophobicContact CE3-CD2 3.79Å; W241-L248 HydrophobicContact CE3-CG 3.98Å; W241-L248 HydrophobicContact CH2-CD2 3.61Å; W241-L248 HydrophobicContact CH2-CG 3.81Å; W241-L248 HydrophobicContact CZ2-CD2 3.76Å; W241-L248 HydrophobicContact CZ2-CG 4.46Å; W241-L248 HydrophobicContact CZ3-CB 4.48Å; W241-L248 HydrophobicContact CZ3-CD2 3.63Å; W241-L248 HydrophobicContact CZ3-CG 3.54Å; L248-K250 PolarHBondContact O-N 3.25Å; L248-F260 HydrophobicContact CD1-CE1 4.29Å; L248-F260 HydrophobicContact CD1-CZ 4.3Å
249R84.7Confident84Confident52 Ų5266.4 Ų66.420%0.19634%0.339CS..  trans-81.988.5-174.2-161.6172.2-173.3165.6-5.1111Q227 F228 V240 D251 L252 Q255Q227-R249 PolarHBondContact O-NH1 3.23Å; F228-R249 VanDerWaalsContact CE1-CZ 3.47Å; V240-R249 PolarHBondContact O-N 3.17Å; V240-R249 VanDerWaalsContact O-N 3.07Å; R249-D251 HydrophobicContact CG-CB 4.3Å; R249-D251 IonicContact NE-OD2 3.91Å; R249-D251 PolarHBondContact O-N 3.22Å; R249-D251 VanDerWaalsContact O-N 3.14Å; R249-L252 HydrophobicContact CB-CD1 4.39Å; R249-L252 PolarHBondContact O-N 3.21Å; R249-Q255 PolarHBondContact O-OE1 3.02Å
250K80Confident83.6Confident156 Ų15667.2 Ų67.268%0.67834%0.342SS*.THydrogen-bonded Turntrans-69.7-3.6178.4-62.4-165.9176.4-164.20115L248 L252 A256L248-K250 PolarHBondContact O-N 3.25Å; K250-L252 PolarHBondContact O-N 3.46Å; K250-A256 HydrophobicContact CB-CB 4.39Å; K250-A256 WeakPolarHBondContact O-CB 3.33Å
251D80.8Confident83.4Confident126 Ų12667.4 Ų67.467%0.67434%0.343SS*.THydrogen-bonded Turntrans-67.2-24.6169.7-52.8-31.4000111.4R249 K253R249-D251 HydrophobicContact CG-CB 4.3Å; R249-D251 IonicContact NE-OD2 3.91Å; R249-D251 PolarHBondContact O-N 3.22Å; R249-D251 VanDerWaalsContact O-N 3.14Å; D251-K253 PolarHBondContact O-N 2.86Å
252L82.9Confident83.4Confident15 Ų1571.6 Ų71.68%0.07936%0.364CS..SBendtrans-81.8110.5174.7-62.8174.8000108.6V240 R249 K250 Y254 Q255 A256V240-L252 HydrophobicContact CB-CD1 3.94Å; V240-L252 HydrophobicContact CG1-CD1 3.98Å; V240-L252 HydrophobicContact CG2-CD1 4.01Å; R249-L252 HydrophobicContact CB-CD1 4.39Å; R249-L252 PolarHBondContact O-N 3.21Å; K250-L252 PolarHBondContact O-N 3.46Å; L252-Y254 HydrophobicContact CB-CD1 3.99Å; L252-Y254 HydrophobicContact CB-CE1 3.58Å; L252-Y254 HydrophobicContact CD1-CE1 4.01Å; L252-Y254 WeakPolarHBondContact CD1-OH 3.41Å; L252-Y254 HydrophobicContact CD2-CE1 4.16Å; L252-Y254 HydrophobicContact CG-CE1 4.11Å; L252-Y254 PolarHBondContact O-N 2.97Å; L252-Y254 VanDerWaalsContact O-N 3.07Å; L252-Q255 HydrophobicContact CB-CB 4.42Å; L252-Q255 HydrophobicContact CB-CG 4.46Å; L252-Q255 PolarHBondContact O-N 2.87Å; L252-A256 PolarHBondContact O-N 3.21Å
253K81.1Confident83.6Confident168 Ų16869.6 Ų69.673%0.7335%0.353SS*.Hα-helixtrans-50.8-38.5-174.5-69-175.8178.4-178.70113.1D251 A256 Q257D251-K253 PolarHBondContact O-N 2.86Å; K253-A256 PolarHBondContact O-N 3.41Å; K253-Q257 WeakPolarHBondContact O-CB 3.48Å; K253-Q257 VanDerWaalsContact O-CG 3.3Å; K253-Q257 WeakPolarHBondContact O-CG 3.21Å; K253-Q257 PolarHBondContact O-N 3.3Å
254Y85.5Confident83.8Confident14 Ų1475.2 Ų75.26%0.05538%0.38CS..Hα-helixtrans-69.1-40-178.868.3-88.8000112.6V240 L252 Q257 D258 T259 M261 I293 Y295 G296V240-Y254 WeakPolarHBondContact CG2-OH 3.35Å; L252-Y254 HydrophobicContact CB-CD1 3.99Å; L252-Y254 HydrophobicContact CB-CE1 3.58Å; L252-Y254 HydrophobicContact CD1-CE1 4.01Å; L252-Y254 WeakPolarHBondContact CD1-OH 3.41Å; L252-Y254 HydrophobicContact CD2-CE1 4.16Å; L252-Y254 HydrophobicContact CG-CE1 4.11Å; L252-Y254 PolarHBondContact O-N 2.97Å; L252-Y254 VanDerWaalsContact O-N 3.07Å; Y254-Q257 PolarHBondContact O-N 3.25Å; Y254-D258 PolarHBondContact O-N 3.35Å; Y254-T259 VanDerWaalsContact CA-OG1 3.23Å; Y254-T259 WeakPolarHBondContact CA-OG1 3.26Å; Y254-T259 WeakPolarHBondContact CB-OG1 3.42Å; Y254-T259 WeakPolarHBondContact CD2-O 3.27Å; Y254-T259 CarbonylContact O-C 3.52Å; Y254-T259 WeakPolarHBondContact O-CA 3.39Å; Y254-T259 PolarHBondContact O-N 2.81Å; Y254-T259 PolarHBondContact O-OG1 3.29Å; Y254-M261 HydrophobicContact CE2-CE 4.33Å; Y254-M261 HydrophobicContact CE2-CG 4.07Å; Y254-I293 WeakPolarHBondContact CE1-O 3.34Å; Y254-I293 PolarHBondContact OH-O 2.66Å; Y254-I293 VanDerWaalsContact OH-O 3.08Å; Y254-Y295 WeakPolarHBondContact CD1-O 3.18Å; Y254-G296 VanDerWaalsContact CD1-N 3.29Å
255Q84Confident84.1Confident4 Ų473.8 Ų73.82%0.01937%0.369CS..Hα-helixtrans-73-29.9173.1-68.4-162.5-58.600112.2V240 R249 L252 Q257 D258 F260V240-Q255 PolarHBondContact O-NE2 2.64Å; V240-Q255 PolarHBondContact O-OE1 2.76Å; V240-Q255 VanDerWaalsContact O-OE1 3.1Å; R249-Q255 PolarHBondContact O-OE1 3.02Å; L252-Q255 HydrophobicContact CB-CB 4.42Å; L252-Q255 HydrophobicContact CB-CG 4.46Å; L252-Q255 PolarHBondContact O-N 2.87Å; Q255-Q257 PolarHBondContact O-N 2.78Å; Q255-D258 PolarHBondContact O-N 3.3Å; Q255-F260 HydrophobicContact CB-CD1 4.49Å; Q255-F260 HydrophobicContact CB-CE1 4.1Å; Q255-F260 HydrophobicContact CG-CD1 3.97Å; Q255-F260 HydrophobicContact CG-CE1 3.98Å
256A74.8Confident84.6Confident49 Ų4971.3 Ų71.341%0.40535%0.354SS..Hα-helixtrans-68-26174.600000112.8K250 L252 K253K250-A256 HydrophobicContact CB-CB 4.39Å; K250-A256 WeakPolarHBondContact O-CB 3.33Å; L252-A256 PolarHBondContact O-N 3.21Å; K253-A256 PolarHBondContact O-N 3.41Å
257Q80.6Confident85.1Confident139 Ų13970.7 Ų70.765%0.6535%0.348SS*.THydrogen-bonded Turntrans-98.111.7177.2-67.7175.8-600112.8K253 Y254 Q255 T259K253-Q257 WeakPolarHBondContact O-CB 3.48Å; K253-Q257 VanDerWaalsContact O-CG 3.3Å; K253-Q257 WeakPolarHBondContact O-CG 3.21Å; K253-Q257 PolarHBondContact O-N 3.3Å; Y254-Q257 PolarHBondContact O-N 3.25Å; Q255-Q257 PolarHBondContact O-N 2.78Å; Q257-T259 PolarHBondContact O-N 2.83Å; Q257-T259 VanDerWaalsContact O-N 3.09Å
258D79.4Confident85.5Confident120 Ų12065.6 Ų65.664%0.64233%0.327SS*.THydrogen-bonded Turntrans56.421.8-176.8-58.2-38.7000114.7Y254 Q255 F260Y254-D258 PolarHBondContact O-N 3.35Å; Q255-D258 PolarHBondContact O-N 3.3Å; D258-F260 HydrophobicContact CB-CE2 3.96Å; D258-F260 WeakPolarHBondContact O-CD2 3.32Å; D258-F260 PolarHBondContact O-N 3.27Å
259T83.1Confident85.8Confident78 Ų7863.6 Ų63.648%0.47932%0.318SS..  trans-93.168.2173.552.10000110.4Y254 Q257Y254-T259 VanDerWaalsContact CA-OG1 3.23Å; Y254-T259 WeakPolarHBondContact CA-OG1 3.26Å; Y254-T259 WeakPolarHBondContact CB-OG1 3.42Å; Y254-T259 WeakPolarHBondContact CD2-O 3.27Å; Y254-T259 CarbonylContact O-C 3.52Å; Y254-T259 WeakPolarHBondContact O-CA 3.39Å; Y254-T259 PolarHBondContact O-N 2.81Å; Y254-T259 PolarHBondContact O-OG1 3.29Å; Q257-T259 PolarHBondContact O-N 2.83Å; Q257-T259 VanDerWaalsContact O-N 3.09Å
260F83.9Confident86.3Confident41 Ų4161.5 Ų61.518%0.1831%0.31CS..  trans-65.8156.7-176.9-61.7-81.5000112.9F237 E239 L248 Q255 D258 M262F237-F260 HydrophobicContact CD1-CB 3.81Å; F237-F260 HydrophobicContact CE1-CB 4.34Å; E239-F260 HydrophobicContact CG-CD1 4.27Å; L248-F260 HydrophobicContact CD1-CE1 4.29Å; L248-F260 HydrophobicContact CD1-CZ 4.3Å; Q255-F260 HydrophobicContact CB-CD1 4.49Å; Q255-F260 HydrophobicContact CB-CE1 4.1Å; Q255-F260 HydrophobicContact CG-CD1 3.97Å; Q255-F260 HydrophobicContact CG-CE1 3.98Å; D258-F260 HydrophobicContact CB-CE2 3.96Å; D258-F260 WeakPolarHBondContact O-CD2 3.32Å; D258-F260 PolarHBondContact O-N 3.27Å; F260-M262 PolarHBondContact O-N 2.79Å
261M87.9Confident87Confident3 Ų354.1 Ų54.12%0.01528%0.278CS..EExtended strand (participates in β ladder)trans-68.3129.5164.7-65.4177.2-61.600107.4I238 V240 Y254 I279 W291I238-M261 HydrophobicContact CB-CB 4Å; I238-M261 HydrophobicContact CB-CE 4.31Å; I238-M261 HydrophobicContact CD1-CB 4.5Å; I238-M261 HydrophobicContact CG2-CE 3.81Å; I238-M261 PolarHBondContact N-O 2.7Å; V240-M261 HydrophobicContact CG2-CE 3.93Å; Y254-M261 HydrophobicContact CE2-CE 4.33Å; Y254-M261 HydrophobicContact CE2-CG 4.07Å; M261-I279 HydrophobicContact CE-CG2 4.32Å; M261-I279 HydrophobicContact SD-CG2 4Å; M261-W291 HydrophobicContact CB-CD2 4.45Å; M261-W291 HydrophobicContact CB-CG 4.42Å; M261-W291 HydrophobicContact CG-CB 4.35Å; M261-W291 HydrophobicContact CG-CG 3.98Å; M261-W291 HydrophobicContact SD-CB 3.52Å; M261-W291 VanDerWaalsContact SD-CB 3.52Å; M261-W291 HydrophobicContact SD-CD2 4.32Å; M261-W291 HydrophobicContact SD-CG 3.72Å
262M90.8Very high87.6Confident102 Ų10248.9 Ų48.950%0.50225%0.25SC..EExtended strand (participates in β ladder)trans-139.2142.9-174.464.6178.5-62.600112.7G236 F237 F260G236-M262 CarbonylContact O-C 3.53Å; G236-M262 WeakPolarHBondContact O-CA 3.08Å; F237-M262 HydrophobicContact CD1-CB 3.89Å; F237-M262 HydrophobicContact CE1-CB 4Å; F260-M262 PolarHBondContact O-N 2.79Å
263M89.5Confident88.1Confident3 Ų348.1 Ų48.12%0.01525%0.246CC..  trans-100.7164.9163.5-59.3-163.578.900109.2G236 I238 D265 V267 A281 S283 L287 K289 W291G236-M263 PolarHBondContact O-N 3.12Å; I238-M263 HydrophobicContact CD1-CG 4.36Å; M263-D265 VanDerWaalsContact C-N 3.33Å; M263-D265 WeakPolarHBondContact CB-O 3.26Å; M263-V267 HydrophobicContact CB-CG2 4.15Å; M263-V267 HydrophobicContact CG-CG2 3.97Å; M263-V267 HydrophobicContact SD-CG1 4.25Å; M263-V267 HydrophobicContact SD-CG2 3.91Å; M263-A281 HydrophobicContact SD-CB 3.58Å; M263-A281 VanDerWaalsContact SD-CB 3.58Å; M263-S283 VanDerWaalsContact CE-CB 3.46Å; M263-L287 HydrophobicContact CE-CB 4.18Å; M263-L287 WeakPolarHBondContact CE-O 3.48Å; M263-K289 HydrophobicContact CE-CB 4.49Å; M263-K289 HydrophobicContact CE-CG 4.47Å; M263-W291 HydrophobicContact CG-CH2 3.75Å; M263-W291 HydrophobicContact CG-CZ2 4.3Å; M263-W291 HydrophobicContact SD-CH2 4.24Å
264E87.6Confident88.5Confident136 Ų13645.3 Ų45.364%0.63623%0.231SC*.SBendtrans-80.5-20.5179.4-77.3145.4-124.100112.4K289E264-K289 IonicContact OE1-NZ 3.21Å; E264-K289 PolarHBondContact OE1-NZ 3.29Å
265D91.5Very high88.7Confident52 Ų5248.4 Ų48.428%0.27825%0.248SC..SBendtrans-142.4179.2-177.9-162.28.3000109.7G236 M263 S284 D285G236-D265 WeakPolarHBondContact CA-O 3.5Å; M263-D265 VanDerWaalsContact C-N 3.33Å; M263-D265 WeakPolarHBondContact CB-O 3.26Å; D265-S284 PolarHBondContact OD1-OG 2.9Å; D265-S284 WeakPolarHBondContact OD2-CB 3.38Å; D265-S284 PolarHBondContact OD2-OG 2.86Å; D265-D285 HydrophobicContact CB-CB 4.48Å; D265-D285 VanDerWaalsContact CB-OD2 3.27Å; D265-D285 WeakPolarHBondContact CB-OD2 3.49Å
266T92.6Very high88.9Confident22 Ų2248.5 Ų48.514%0.13525%0.249CC..  trans-48.5135.1-172.5750000113L234 L268 S283 S284L234-T266 HydrophobicContact CD1-CG2 3.45Å; L234-T266 VanDerWaalsContact CD1-CG2 3.45Å; L234-T266 HydrophobicContact CG-CG2 4.05Å; L234-T266 WeakPolarHBondContact O-CA 3.41Å; L234-T266 WeakPolarHBondContact O-CG2 3.17Å; T266-L268 PolarHBondContact O-N 2.94Å; T266-S283 WeakPolarHBondContact O-CA 3.18Å; T266-S283 WeakPolarHBondContact O-CB 3.41Å; T266-S284 PolarHBondContact N-OG 2.93Å; T266-S284 PolarHBondContact O-N 3.25Å; T266-S284 VanDerWaalsContact OG1-CB 3.24Å; T266-S284 WeakPolarHBondContact OG1-CB 3.37Å; T266-S284 PolarHBondContact OG1-OG 3.32Å
267V94Very high89.7Confident0 Ų049.7 Ų49.70%025%0.246CC..EExtended strand (participates in β ladder)trans-9097.5177.3-173.40000110.1E218 C219 S233 I238 M263 L270 A281E218-V267 VanDerWaalsContact CB-O 3.23Å; E218-V267 WeakPolarHBondContact CB-O 3.5Å; C219-V267 PolarHBondContact SG-O 2.82Å; C219-V267 VanDerWaalsContact SG-O 3.33Å; S233-V267 PolarHBondContact O-N 2.94Å; I238-V267 HydrophobicContact CG1-CG1 4.43Å; I238-V267 HydrophobicContact CG1-CG2 4.01Å; M263-V267 HydrophobicContact CB-CG2 4.15Å; M263-V267 HydrophobicContact CG-CG2 3.97Å; M263-V267 HydrophobicContact SD-CG1 4.25Å; M263-V267 HydrophobicContact SD-CG2 3.91Å; V267-L270 HydrophobicContact CG1-CD2 4.1Å; V267-L270 HydrophobicContact CG1-CG 4.13Å; V267-A281 HydrophobicContact CG1-CB 3.88Å
268L93.6Very high90.3Very high44 Ų4444.1 Ų44.123%0.2322%0.221CC..EExtended strand (participates in β ladder)trans-76.3-32.8-176.4-63.5178.9000113.1T266 G282 V310 F327T266-L268 PolarHBondContact O-N 2.94Å; L268-G282 PolarHBondContact N-O 3.41Å; L268-V310 WeakPolarHBondContact CB-O 3.39Å; L268-F327 HydrophobicContact CD1-CE2 3.78Å
269C93.8Very high91.1Very high11 Ų1138.4 Ų38.47%0.07419%0.191CC..EExtended strand (participates in β ladder)trans-148.6150.6-176.761.40000113.5A281 G282 V310 T311 L313C269-A281 WeakPolarHBondContact O-CA 3.47Å; C269-G282 PolarHBondContact O-N 3.34Å; C269-V310 PolarHBondContact SG-O 3.46Å; C269-T311 WeakPolarHBondContact CB-O 3.45Å; C269-L313 VanDerWaalsContact SG-CG 3.56Å
270L95.1Very high91.7Very high8 Ų834.7 Ų34.74%0.04217%0.168CC..EExtended strand (participates in β ladder)trans-131.3141.3178.3-73.8170.3000111.4C219 R221 V230 G232 I238 V267 I279 A280 A281C219-L270 VanDerWaalsContact SG-CG 3.57Å; R221-L270 VanDerWaalsContact CD-O 3.27Å; R221-L270 WeakPolarHBondContact CD-O 3.34Å; R221-L270 PolarHBondContact NH1-O 3.37Å; V230-L270 HydrophobicContact CG1-CD1 4Å; G232-L270 VanDerWaalsContact N-CD1 3.32Å; I238-L270 HydrophobicContact CD1-CD2 4.17Å; I238-L270 HydrophobicContact CG1-CD2 4.41Å; I238-L270 HydrophobicContact CG2-CD2 4.16Å; V267-L270 HydrophobicContact CG1-CD2 4.1Å; V267-L270 HydrophobicContact CG1-CG 4.13Å; L270-I279 HydrophobicContact CD2-CD1 3.93Å; L270-I279 HydrophobicContact CD2-CG1 4.15Å; L270-A280 WeakPolarHBondContact CA-O 3.4Å; L270-A281 HydrophobicContact CD2-CB 3.43Å; L270-A281 VanDerWaalsContact CD2-CB 3.43Å
271A95.2Very high92.2Very high1 Ų132.8 Ų32.81%0.00816%0.159CC..EExtended strand (participates in β ladder)trans-136.8141.2173.400000111.1I279 A280 L313 F315A271-I279 WeakPolarHBondContact O-CA 3.46Å; A271-A280 PolarHBondContact N-O 3.39Å; A271-A280 PolarHBondContact O-N 2.96Å; A271-L313 HydrophobicContact CB-CB 3.87Å; A271-L313 WeakPolarHBondContact CB-O 3.09Å; A271-F315 HydrophobicContact CB-CD2 4.06Å; A271-F315 HydrophobicContact CB-CE2 4.27Å; A271-F315 WeakPolarHBondContact O-CE2 3.42Å
272F93.8Very high92.6Very high16 Ų1632.6 Ų32.67%0.0716%0.159CC..EExtended strand (participates in β ladder)trans-99.3146.7170.9-74.8-87.2000110.6R221 F222 P224 V230 L278 I279 I293 F315R221-F272 HydrophobicContact CB-CD2 4.28Å; R221-F272 HydrophobicContact CB-CE2 3.98Å; R221-F272 HydrophobicContact CG-CD2 4.13Å; R221-F272 HydrophobicContact CG-CE2 4.28Å; R221-F272 WeakPolarHBondContact O-CE2 3.23Å; F222-F272 WeakPolarHBondContact O-CD2 3.47Å; P224-F272 HydrophobicContact CG-CB 4.12Å; V230-F272 HydrophobicContact CB-CE2 4.3Å; V230-F272 HydrophobicContact CB-CZ 3.74Å; V230-F272 HydrophobicContact CG2-CE1 4.1Å; V230-F272 HydrophobicContact CG2-CE2 4.45Å; V230-F272 HydrophobicContact CG2-CZ 3.46Å; V230-F272 VanDerWaalsContact CG2-CZ 3.46Å; F272-L278 WeakPolarHBondContact CA-O 3.3Å; F272-I279 HydrophobicContact CE1-CD1 4.15Å; F272-I279 HydrophobicContact CZ-CD1 4.09Å; F272-I293 HydrophobicContact CD1-CD1 3.59Å; F272-I293 HydrophobicContact CE1-CD1 3.43Å; F272-I293 VanDerWaalsContact CE1-CD1 3.43Å; F272-I293 HydrophobicContact CE1-CG1 4.44Å; F272-F315 VanDerWaalsContact O-CD2 3.26Å; F272-F315 WeakPolarHBondContact O-CD2 3.45Å
273S93.5Very high92.8Very high0 Ų027.8 Ų27.80%014%0.135CC..  trans-68.1157.516058.50000110.2D275 S276 E277 L278S273-D275 VanDerWaalsContact C-N 3.25Å; S273-D275 WeakPolarHBondContact CB-OD1 3.5Å; S273-D275 PolarHBondContact O-N 2.91Å; S273-D275 PolarHBondContact OG-OD1 2.78Å; S273-S276 PolarHBondContact O-N 3.18Å; S273-E277 PolarHBondContact OG-N 3.24Å; S273-L278 PolarHBondContact N-O 3.43Å; S273-L278 WeakPolarHBondContact OG-CB 3.45Å; S273-L278 PolarHBondContact OG-N 2.94Å; S273-L278 PolarHBondContact OG-O 2.99Å
274R88.9Confident92.9Very high108 Ų10829.2 Ų29.241%0.40815%0.145SC..THydrogen-bonded Turntrans-66.8-28.2-176.6-67.3174.4167.5-120.4-22.5114S276 R317 N319R274-S276 PolarHBondContact O-N 3.08Å; R274-R317 VanDerWaalsContact CD-O 3.3Å; R274-R317 WeakPolarHBondContact CD-O 3.27Å; R274-R317 VanDerWaalsContact NH2-CD 3.26Å; R274-N319 WeakPolarHBondContact CB-OD1 3.4Å; R274-N319 PolarHBondContact N-OD1 2.95Å
275D88.5Confident93.1Very high79 Ų7927.1 Ų27.142%0.42214%0.138SC..THydrogen-bonded Turntrans-79.4-1.6173.952.723.6000112.7S273 E277 N319S273-D275 VanDerWaalsContact C-N 3.25Å; S273-D275 WeakPolarHBondContact CB-OD1 3.5Å; S273-D275 PolarHBondContact O-N 2.91Å; S273-D275 PolarHBondContact OG-OD1 2.78Å; D275-E277 HydrophobicContact CB-CG 4.4Å; D275-E277 PolarHBondContact O-N 3.07Å; D275-E277 VanDerWaalsContact O-N 3.13Å; D275-E277 PolarHBondContact OD1-N 3.26Å; D275-E277 VanDerWaalsContact OD1-N 3.16Å; D275-N319 VanDerWaalsContact CG-ND2 3.29Å; D275-N319 PolarHBondContact N-ND2 2.8Å; D275-N319 PolarHBondContact OD2-ND2 3.02Å
276S89.6Confident93.1Very high7 Ų724.6 Ų24.65%0.04913%0.125CC..SBendtrans59.315.3-178-49.70000114.6P224 D225 S273 R274 I293P224-S276 WeakPolarHBondContact CD-OG 3.43Å; D225-S276 PolarHBondContact N-OG 2.95Å; D225-S276 VanDerWaalsContact N-OG 3.16Å; S273-S276 PolarHBondContact O-N 3.18Å; R274-S276 PolarHBondContact O-N 3.08Å; S276-I293 VanDerWaalsContact O-CD1 3.25Å; S276-I293 WeakPolarHBondContact O-CD1 3.19Å
277E91.3Very high93.2Very high73 Ų7324.5 Ų24.534%0.34112%0.123SC..SBendtrans-86.1-32178.4-67.4-160.3-174.300113.1S273 D275 R292 I293S273-E277 PolarHBondContact OG-N 3.24Å; D275-E277 HydrophobicContact CB-CG 4.4Å; D275-E277 PolarHBondContact O-N 3.07Å; D275-E277 VanDerWaalsContact O-N 3.13Å; D275-E277 PolarHBondContact OD1-N 3.26Å; D275-E277 VanDerWaalsContact OD1-N 3.16Å; E277-R292 WeakPolarHBondContact O-CA 3.42Å; E277-R292 IonicContact OE2-CZ 3.2Å; E277-R292 IonicContact OE2-NE 3.22Å; E277-R292 PolarHBondContact OE2-NE 3.11Å; E277-R292 IonicContact OE2-NH2 2.64Å; E277-R292 PolarHBondContact OE2-NH2 3.48Å; E277-I293 PolarHBondContact O-N 3.07Å
278L93.8Very high93.3Very high23 Ų2324.5 Ų24.512%0.1212%0.123CC..EExtended strand (participates in β ladder)trans-112.2144-174.6-52.6178.8000110.8F272 S273 I290 W291 R292 I299 F315 V336F272-L278 WeakPolarHBondContact CA-O 3.3Å; S273-L278 PolarHBondContact N-O 3.43Å; S273-L278 WeakPolarHBondContact OG-CB 3.45Å; S273-L278 PolarHBondContact OG-N 2.94Å; S273-L278 PolarHBondContact OG-O 2.99Å; L278-I290 HydrophobicContact CB-CG2 4.47Å; L278-W291 WeakPolarHBondContact CA-O 3.34Å; L278-R292 HydrophobicContact CD2-CB 4.46Å; L278-R292 HydrophobicContact CD2-CG 4.25Å; L278-I299 HydrophobicContact CD2-CD1 3.29Å; L278-F315 HydrophobicContact CB-CE1 4.37Å; L278-F315 HydrophobicContact CB-CZ 4.07Å; L278-F315 HydrophobicContact CD1-CE1 4.36Å; L278-V336 HydrophobicContact CD1-CG1 4.02Å
279I94.9Very high93.3Very high0 Ų023 Ų230%012%0.115CC..EExtended strand (participates in β ladder)trans-124.4137.7168.1-166.2168.1000109.2V230 I238 M261 L270 A271 F272 I290 W291 I293V230-I279 HydrophobicContact CB-CD1 3.89Å; V230-I279 HydrophobicContact CG1-CD1 3.42Å; V230-I279 VanDerWaalsContact CG1-CD1 3.42Å; V230-I279 HydrophobicContact CG2-CD1 4.11Å; I238-I279 HydrophobicContact CG2-CD1 4.23Å; M261-I279 HydrophobicContact CE-CG2 4.32Å; M261-I279 HydrophobicContact SD-CG2 4Å; L270-I279 HydrophobicContact CD2-CD1 3.93Å; L270-I279 HydrophobicContact CD2-CG1 4.15Å; A271-I279 WeakPolarHBondContact O-CA 3.46Å; F272-I279 HydrophobicContact CE1-CD1 4.15Å; F272-I279 HydrophobicContact CZ-CD1 4.09Å; I279-I290 CarbonylContact O-C 3.57Å; I279-I290 VanDerWaalsContact O-CA 3.32Å; I279-I290 WeakPolarHBondContact O-CA 3.44Å; I279-W291 HydrophobicContact CG2-CB 3.86Å; I279-W291 HydrophobicContact CG2-CE3 4.21Å; I279-W291 PolarHBondContact N-O 3.03Å; I279-W291 PolarHBondContact O-N 3.44Å; I279-I293 HydrophobicContact CB-CD1 4.06Å; I279-I293 HydrophobicContact CB-CG1 3.9Å; I279-I293 HydrophobicContact CG2-CG1 3.86Å
280A95.4Very high93.4Very high0 Ų022.5 Ų22.50%011%0.111CC..EExtended strand (participates in β ladder)trans-117.5140.6171.100000109.6L270 A271 K289 I290 L313 F315 I322L270-A280 WeakPolarHBondContact CA-O 3.4Å; A271-A280 PolarHBondContact N-O 3.39Å; A271-A280 PolarHBondContact O-N 2.96Å; A280-K289 WeakPolarHBondContact CA-O 3.43Å; A280-I290 HydrophobicContact CB-CG1 4.09Å; A280-L313 HydrophobicContact CB-CD1 4.4Å; A280-F315 HydrophobicContact CB-CE2 3.56Å; A280-F315 HydrophobicContact CB-CZ 3.64Å; A280-I322 HydrophobicContact CB-CD1 3.19Å
281A95.9Very high93.3Very high0 Ų022.5 Ų22.50%011%0.111CC..EExtended strand (participates in β ladder)trans-131.8144.8177.300000110.8I238 M263 V267 C269 L270 V288 K289 W291I238-A281 HydrophobicContact CD1-CB 3.44Å; I238-A281 VanDerWaalsContact CD1-CB 3.44Å; M263-A281 HydrophobicContact SD-CB 3.58Å; M263-A281 VanDerWaalsContact SD-CB 3.58Å; V267-A281 HydrophobicContact CG1-CB 3.88Å; C269-A281 WeakPolarHBondContact O-CA 3.47Å; L270-A281 HydrophobicContact CD2-CB 3.43Å; L270-A281 VanDerWaalsContact CD2-CB 3.43Å; A281-V288 WeakPolarHBondContact O-CA 3.39Å; A281-K289 PolarHBondContact N-O 3.22Å; A281-K289 PolarHBondContact O-N 2.79Å; A281-W291 HydrophobicContact CB-CH2 3.82Å; A281-W291 HydrophobicContact CB-CZ3 3.42Å; A281-W291 VanDerWaalsContact CB-CZ3 3.42Å
282G94.8Very high93.2Very high0 Ų026.6 Ų26.60%013%0.126CC..EExtended strand (participates in β ladder)trans-119134.6179.900000109.9L268 C269 L287L268-G282 PolarHBondContact N-O 3.41Å; C269-G282 PolarHBondContact O-N 3.34Å; G282-L287 WeakPolarHBondContact CA-O 3.39Å
283S94.7Very high93Very high0 Ų025.9 Ų25.90%012%0.123CC..EExtended strand (participates in β ladder)trans-103.8165.6179.865.40000113.4M263 T266 D285 G286 L287 G309 V310M263-S283 VanDerWaalsContact CE-CB 3.46Å; T266-S283 WeakPolarHBondContact O-CA 3.18Å; T266-S283 WeakPolarHBondContact O-CB 3.41Å; S283-D285 PolarHBondContact O-N 3.14Å; S283-D285 PolarHBondContact OG-N 3.03Å; S283-G286 PolarHBondContact O-N 3.2Å; S283-G286 VanDerWaalsContact O-N 3.14Å; S283-L287 PolarHBondContact N-O 3.18Å; S283-L287 WeakPolarHBondContact OG-CB 3.47Å; S283-L287 PolarHBondContact OG-N 2.75Å; S283-G309 CarbonylContact O-C 3.56Å; S283-G309 VanDerWaalsContact O-CA 3.29Å; S283-G309 WeakPolarHBondContact O-CA 3.05Å; S283-V310 PolarHBondContact O-N 3.39Å
284S93.2Very high92.7Very high33 Ų3330.5 Ų30.523%0.23115%0.145CC..THydrogen-bonded Turntrans-56.8-27.7167.437.10000114.3D265 T266 G286 G309D265-S284 PolarHBondContact OD1-OG 2.9Å; D265-S284 WeakPolarHBondContact OD2-CB 3.38Å; D265-S284 PolarHBondContact OD2-OG 2.86Å; T266-S284 PolarHBondContact N-OG 2.93Å; T266-S284 PolarHBondContact O-N 3.25Å; T266-S284 VanDerWaalsContact OG1-CB 3.24Å; T266-S284 WeakPolarHBondContact OG1-CB 3.37Å; T266-S284 PolarHBondContact OG1-OG 3.32Å; S284-G286 VanDerWaalsContact C-N 3.25Å; S284-G286 PolarHBondContact O-N 2.97Å; S284-G309 VanDerWaalsContact C-CA 3.47Å; S284-G309 WeakPolarHBondContact O-CA 3.35Å; S284-G309 PolarHBondContact O-N 2.87Å
285D91.6Very high92.6Very high92 Ų9232.1 Ų32.149%0.49215%0.152SC..THydrogen-bonded Turntrans-78.6-1.2176.2-77.5-25.2000114.6D265 S283 L287D265-D285 HydrophobicContact CB-CB 4.48Å; D265-D285 VanDerWaalsContact CB-OD2 3.27Å; D265-D285 WeakPolarHBondContact CB-OD2 3.49Å; S283-D285 PolarHBondContact O-N 3.14Å; S283-D285 PolarHBondContact OG-N 3.03Å; D285-L287 VanDerWaalsContact C-N 3.33Å; D285-L287 HydrophobicContact CB-CD1 4.33Å; D285-L287 HydrophobicContact CB-CG 4.27Å
286G91.8Very high92.5Very high0 Ų029.2 Ų29.20%014%0.14CC..SBendtrans81.812.1-178.500000114S283 S284 A305 H306 K308S283-G286 PolarHBondContact O-N 3.2Å; S283-G286 VanDerWaalsContact O-N 3.14Å; S284-G286 VanDerWaalsContact C-N 3.25Å; S284-G286 PolarHBondContact O-N 2.97Å; G286-A305 WeakPolarHBondContact O-CB 3.43Å; G286-A305 PolarHBondContact O-N 2.85Å; G286-H306 PolarHBondContact O-N 3.2Å; G286-K308 WeakPolarHBondContact CA-O 3.34Å
287L93.9Very high92.5Very high20 Ų2035 Ų3511%0.10517%0.166CC..  trans-83.7143.4174.9-57.8169.2000110M263 G282 S283 D285 E303M263-L287 HydrophobicContact CE-CB 4.18Å; M263-L287 WeakPolarHBondContact CE-O 3.48Å; G282-L287 WeakPolarHBondContact CA-O 3.39Å; S283-L287 PolarHBondContact N-O 3.18Å; S283-L287 WeakPolarHBondContact OG-CB 3.47Å; S283-L287 PolarHBondContact OG-N 2.75Å; D285-L287 VanDerWaalsContact C-N 3.33Å; D285-L287 HydrophobicContact CB-CD1 4.33Å; D285-L287 HydrophobicContact CB-CG 4.27Å; L287-E303 VanDerWaalsContact CD2-CA 3.43Å; L287-E303 HydrophobicContact CD2-CB 4.1Å; L287-E303 HydrophobicContact CD2-CG 4.37Å; L287-E303 VanDerWaalsContact CD2-O 3.28Å; L287-E303 WeakPolarHBondContact CD2-O 3.41Å
288V95.1Very high92.5Very high0 Ų033 Ų330%016%0.161CC..EExtended strand (participates in β ladder)trans-123.3125.9168.1-1800000108.7A281 I302 A305 V310 L313 I322 T324A281-V288 WeakPolarHBondContact O-CA 3.39Å; V288-I302 HydrophobicContact CB-CB 4.23Å; V288-I302 HydrophobicContact CB-CD1 4.34Å; V288-I302 HydrophobicContact CG1-CD1 4.36Å; V288-I302 PolarHBondContact N-O 2.81Å; V288-I302 PolarHBondContact O-N 3.45Å; V288-A305 HydrophobicContact CB-CB 4.22Å; V288-A305 HydrophobicContact CG2-CB 3.65Å; V288-V310 HydrophobicContact CG2-CB 4.43Å; V288-V310 HydrophobicContact CG2-CG1 4.18Å; V288-V310 HydrophobicContact CG2-CG2 3.8Å; V288-L313 HydrophobicContact CG1-CD1 4.4Å; V288-L313 HydrophobicContact CG1-CD2 4.09Å; V288-L313 HydrophobicContact CG2-CD2 4.13Å; V288-I322 HydrophobicContact CG1-CD1 4.42Å; V288-T324 HydrophobicContact CG2-CG2 4Å
289K95Very high92.4Very high12 Ų1234.6 Ų34.65%0.05217%0.168CC..EExtended strand (participates in β ladder)trans-118.8144.4176-72.4-177-177.1168.70108.7M263 E264 A280 A281 W291 R300 R301M263-K289 HydrophobicContact CE-CB 4.49Å; M263-K289 HydrophobicContact CE-CG 4.47Å; E264-K289 IonicContact OE1-NZ 3.21Å; E264-K289 PolarHBondContact OE1-NZ 3.29Å; A280-K289 WeakPolarHBondContact CA-O 3.43Å; A281-K289 PolarHBondContact N-O 3.22Å; A281-K289 PolarHBondContact O-N 2.79Å; K289-W291 HydrophobicContact CB-CD2 4.38Å; K289-W291 HydrophobicContact CB-CE3 4.13Å; K289-W291 HydrophobicContact CB-CH2 3.12Å; K289-W291 HydrophobicContact CB-CZ2 3.37Å; K289-W291 HydrophobicContact CB-CZ3 3.5Å; K289-W291 HydrophobicContact CD-CH2 4.18Å; K289-W291 HydrophobicContact CD-CZ2 3.78Å; K289-W291 HydrophobicContact CG-CH2 4.2Å; K289-W291 HydrophobicContact CG-CZ2 4.17Å; K289-W291 WeakPolarHBondContact O-CZ3 3.4Å; K289-R300 WeakPolarHBondContact CA-O 3.26Å; K289-R301 HydrophobicContact CD-CG 4.37Å; K289-R301 HydrophobicContact CG-CB 4.36Å; K289-R301 HydrophobicContact CG-CG 4.09Å
290I95.2Very high92.3Very high0 Ų039.7 Ų39.70%019%0.188CC..EExtended strand (participates in β ladder)trans-123.5130.2179.1-52.9178.1000108.1L278 I279 A280 C298 I299 R300 F315 I322 V336L278-I290 HydrophobicContact CB-CG2 4.47Å; I279-I290 CarbonylContact O-C 3.57Å; I279-I290 VanDerWaalsContact O-CA 3.32Å; I279-I290 WeakPolarHBondContact O-CA 3.44Å; A280-I290 HydrophobicContact CB-CG1 4.09Å; I290-C298 CarbonylContact O-C 3.59Å; I290-I299 PolarHBondContact O-N 3.18Å; I290-R300 HydrophobicContact CB-CB 4.4Å; I290-R300 HydrophobicContact CD1-CB 4.48Å; I290-R300 PolarHBondContact N-O 2.9Å; I290-R300 PolarHBondContact O-N 2.93Å; I290-F315 HydrophobicContact CG2-CZ 4.31Å; I290-I322 HydrophobicContact CD1-CG2 4.48Å; I290-V336 HydrophobicContact CD1-CB 4.38Å; I290-V336 HydrophobicContact CD1-CG1 4.02Å; I290-V336 HydrophobicContact CD1-CG2 4.17Å; I290-V336 HydrophobicContact CG2-CG1 4.43Å
291W94.1Very high92.2Very high9 Ų946.8 Ų46.83%0.03422%0.215CC..EExtended strand (participates in β ladder)trans-125.4157.1-179.4-59.4-104.4000111.7I238 M261 M263 L278 I279 A281 K289 Q297 C298I238-W291 HydrophobicContact CD1-CE3 4.26Å; I238-W291 HydrophobicContact CD1-CH2 3.37Å; I238-W291 HydrophobicContact CD1-CZ2 4.04Å; I238-W291 HydrophobicContact CD1-CZ3 3.55Å; M261-W291 HydrophobicContact CB-CD2 4.45Å; M261-W291 HydrophobicContact CB-CG 4.42Å; M261-W291 HydrophobicContact CG-CB 4.35Å; M261-W291 HydrophobicContact CG-CG 3.98Å; M261-W291 HydrophobicContact SD-CB 3.52Å; M261-W291 VanDerWaalsContact SD-CB 3.52Å; M261-W291 HydrophobicContact SD-CD2 4.32Å; M261-W291 HydrophobicContact SD-CG 3.72Å; M263-W291 HydrophobicContact CG-CH2 3.75Å; M263-W291 HydrophobicContact CG-CZ2 4.3Å; M263-W291 HydrophobicContact SD-CH2 4.24Å; L278-W291 WeakPolarHBondContact CA-O 3.34Å; I279-W291 HydrophobicContact CG2-CB 3.86Å; I279-W291 HydrophobicContact CG2-CE3 4.21Å; I279-W291 PolarHBondContact N-O 3.03Å; I279-W291 PolarHBondContact O-N 3.44Å; A281-W291 HydrophobicContact CB-CH2 3.82Å; A281-W291 HydrophobicContact CB-CZ3 3.42Å; A281-W291 VanDerWaalsContact CB-CZ3 3.42Å; K289-W291 HydrophobicContact CB-CD2 4.38Å; K289-W291 HydrophobicContact CB-CE3 4.13Å; K289-W291 HydrophobicContact CB-CH2 3.12Å; K289-W291 HydrophobicContact CB-CZ2 3.37Å; K289-W291 HydrophobicContact CB-CZ3 3.5Å; K289-W291 HydrophobicContact CD-CH2 4.18Å; K289-W291 HydrophobicContact CD-CZ2 3.78Å; K289-W291 HydrophobicContact CG-CH2 4.2Å; K289-W291 HydrophobicContact CG-CZ2 4.17Å; K289-W291 WeakPolarHBondContact O-CZ3 3.4Å; W291-Q297 CarbonylContact C-O 3.58Å; W291-Q297 VanDerWaalsContact CA-O 3.26Å; W291-Q297 WeakPolarHBondContact CA-O 3.44Å; W291-C298 VanDerWaalsContact CD1-CA 3.43Å; W291-C298 HydrophobicContact CG-CB 4.4Å
292R93Very high92Very high86 Ų8647.3 Ų47.333%0.32522%0.217SC..EExtended strand (participates in β ladder)trans-93.9120.2165.8-154.3168.3-173.6-172.52109.4E277 L278 Q294 Y295 G296 Q297 I299E277-R292 WeakPolarHBondContact O-CA 3.42Å; E277-R292 IonicContact OE2-CZ 3.2Å; E277-R292 IonicContact OE2-NE 3.22Å; E277-R292 PolarHBondContact OE2-NE 3.11Å; E277-R292 IonicContact OE2-NH2 2.64Å; E277-R292 PolarHBondContact OE2-NH2 3.48Å; L278-R292 HydrophobicContact CD2-CB 4.46Å; L278-R292 HydrophobicContact CD2-CG 4.25Å; R292-Q294 VanDerWaalsContact C-N 3.32Å; R292-Q294 PolarHBondContact O-N 3.03Å; R292-Y295 HydrophobicContact CG-CD2 4.44Å; R292-Y295 PolarHBondContact O-N 2.64Å; R292-G296 WeakPolarHBondContact O-CA 3.47Å; R292-G296 PolarHBondContact O-N 3.14Å; R292-Q297 PolarHBondContact N-O 2.86Å; R292-I299 HydrophobicContact CB-CD1 3.77Å; R292-I299 HydrophobicContact CB-CG1 4.31Å; R292-I299 HydrophobicContact CG-CD1 4.39Å
293I89.5Confident91.4Very high1 Ų154 Ų541%0.00525%0.249CC..THydrogen-bonded Turntrans-63.1-37.3-171-66.8152.2000112F228 Y254 F272 S276 E277 I279 Y295F228-I293 HydrophobicContact CD1-CG2 4.36Å; F228-I293 HydrophobicContact CE1-CG2 4.25Å; F228-I293 HydrophobicContact CZ-CG2 4.41Å; Y254-I293 WeakPolarHBondContact CE1-O 3.34Å; Y254-I293 PolarHBondContact OH-O 2.66Å; Y254-I293 VanDerWaalsContact OH-O 3.08Å; F272-I293 HydrophobicContact CD1-CD1 3.59Å; F272-I293 HydrophobicContact CE1-CD1 3.43Å; F272-I293 VanDerWaalsContact CE1-CD1 3.43Å; F272-I293 HydrophobicContact CE1-CG1 4.44Å; S276-I293 VanDerWaalsContact O-CD1 3.25Å; S276-I293 WeakPolarHBondContact O-CD1 3.19Å; E277-I293 PolarHBondContact O-N 3.07Å; I279-I293 HydrophobicContact CB-CD1 4.06Å; I279-I293 HydrophobicContact CB-CG1 3.9Å; I279-I293 HydrophobicContact CG2-CG1 3.86Å; I293-Y295 VanDerWaalsContact C-N 3.29Å; I293-Y295 PolarHBondContact O-N 2.8Å
294Q86.7Confident90.9Very high98 Ų9862.9 Ų62.946%0.45829%0.287SS..THydrogen-bonded Turntrans-63.6-32.5-176.2-68.8-179.7-8.400114R292R292-Q294 VanDerWaalsContact C-N 3.32Å; R292-Q294 PolarHBondContact O-N 3.03Å
295Y86.6Confident90.5Very high142 Ų14261.3 Ų61.356%0.55728%0.276SS*.THydrogen-bonded Turntrans-116.1-10.2-173-53.9-72.2000113.3Y254 R292 I293 Q297Y254-Y295 WeakPolarHBondContact CD1-O 3.18Å; R292-Y295 HydrophobicContact CG-CD2 4.44Å; R292-Y295 PolarHBondContact O-N 2.64Å; I293-Y295 VanDerWaalsContact C-N 3.29Å; I293-Y295 PolarHBondContact O-N 2.8Å; Y295-Q297 PolarHBondContact O-N 3.21Å
296G86.7Confident90.4Very high17 Ų1757.4 Ų57.418%0.17526%0.255CS..THydrogen-bonded Turntrans67.68.5-173.800000113.5Y254 R292 C298Y254-G296 VanDerWaalsContact CD1-N 3.29Å; R292-G296 WeakPolarHBondContact O-CA 3.47Å; R292-G296 PolarHBondContact O-N 3.14Å; G296-C298 PolarHBondContact O-N 3.44Å
297Q88.4Confident90.3Very high128 Ų12865.7 Ų65.760%0.59829%0.294SS*.EExtended strand (participates in β ladder)trans-75.6126.2-176.8-173.7-179.95.500110.4W291 R292 Y295 I299W291-Q297 CarbonylContact C-O 3.58Å; W291-Q297 VanDerWaalsContact CA-O 3.26Å; W291-Q297 WeakPolarHBondContact CA-O 3.44Å; R292-Q297 PolarHBondContact N-O 2.86Å; Y295-Q297 PolarHBondContact O-N 3.21Å; Q297-I299 PolarHBondContact O-N 3.04Å
298C91.9Very high90.2Very high33 Ų3369.9 Ų69.922%0.22331%0.311CS..EExtended strand (participates in β ladder)trans-70.8113.3169.9-172.30000109.4I290 W291 G296 R300 R301I290-C298 CarbonylContact O-C 3.59Å; W291-C298 VanDerWaalsContact CD1-CA 3.43Å; W291-C298 HydrophobicContact CG-CB 4.4Å; G296-C298 PolarHBondContact O-N 3.44Å; C298-R300 PolarHBondContact SG-O 2.8Å; C298-R300 VanDerWaalsContact SG-O 3.39Å; C298-R301 VanDerWaalsContact SG-CG 3.51Å
299I91.8Very high90.1Very high55 Ų5570 Ų7028%0.28231%0.313SS..EExtended strand (participates in β ladder)trans-81.9-41.4179.5-61.1161.8000109.9L278 I290 R292 Q297L278-I299 HydrophobicContact CD2-CD1 3.29Å; I290-I299 PolarHBondContact O-N 3.18Å; R292-I299 HydrophobicContact CB-CD1 3.77Å; R292-I299 HydrophobicContact CB-CG1 4.31Å; R292-I299 HydrophobicContact CG-CD1 4.39Å; Q297-I299 PolarHBondContact O-N 3.04Å
300R92.1Very high90.1Very high108 Ų10869.5 Ų69.541%0.40831%0.31SS..EExtended strand (participates in β ladder)trans-142.4145-179.3-68.7-58.7170.5-123.611.3112.6K289 I290 C298 V336 K337K289-R300 WeakPolarHBondContact CA-O 3.26Å; I290-R300 HydrophobicContact CB-CB 4.4Å; I290-R300 HydrophobicContact CD1-CB 4.48Å; I290-R300 PolarHBondContact N-O 2.9Å; I290-R300 PolarHBondContact O-N 2.93Å; C298-R300 PolarHBondContact SG-O 2.8Å; C298-R300 VanDerWaalsContact SG-O 3.39Å; R300-V336 WeakPolarHBondContact CG-O 3.35Å; R300-K337 VanDerWaalsContact CZ-O 3.3Å; R300-K337 PolarHBondContact NE-O 2.92Å; R300-K337 PolarHBondContact NH2-O 3.37Å
301R93.1Very high90Very high149 Ų14970.5 Ų70.556%0.56232%0.317SS*.EExtended strand (participates in β ladder)trans-122.4125.2169.2-55.9-176177-175.2-0.1107.3K289 C298K289-R301 HydrophobicContact CD-CG 4.37Å; K289-R301 HydrophobicContact CG-CB 4.36Å; K289-R301 HydrophobicContact CG-CG 4.09Å; C298-R301 VanDerWaalsContact SG-CG 3.51Å
302I92.4Very high89.9Confident10 Ų1070.6 Ų70.65%0.05132%0.319CS..EExtended strand (participates in β ladder)trans-111.291177.6-53.5173.2000105.7V288 K304 A305 Y334V288-I302 HydrophobicContact CB-CB 4.23Å; V288-I302 HydrophobicContact CB-CD1 4.34Å; V288-I302 HydrophobicContact CG1-CD1 4.36Å; V288-I302 PolarHBondContact N-O 2.81Å; V288-I302 PolarHBondContact O-N 3.45Å; I302-K304 VanDerWaalsContact C-N 3.27Å; I302-K304 PolarHBondContact O-N 2.91Å; I302-A305 HydrophobicContact CB-CB 4.33Å; I302-A305 HydrophobicContact CG2-CB 3.68Å; I302-Y334 HydrophobicContact CD1-CD1 4.04Å; I302-Y334 HydrophobicContact CD1-CD2 4.42Å; I302-Y334 HydrophobicContact CD1-CG 3.83Å; I302-Y334 HydrophobicContact CG2-CD1 3.87Å; I302-Y334 HydrophobicContact CG2-CE1 3.69Å; I302-Y334 HydrophobicContact CG2-CG 4.45Å
303E83.1Confident90Very high142 Ų14266.8 Ų66.866%0.66431%0.305SS*.THydrogen-bonded Turntrans-74.7-14.9-169.2-69.3178.4179.300114.3L287L287-E303 VanDerWaalsContact CD2-CA 3.43Å; L287-E303 HydrophobicContact CD2-CB 4.1Å; L287-E303 HydrophobicContact CD2-CG 4.37Å; L287-E303 VanDerWaalsContact CD2-O 3.28Å; L287-E303 WeakPolarHBondContact CD2-O 3.41Å
304K82.6Confident90.3Very high185 Ų18567.9 Ų67.980%0.80431%0.31SS*.THydrogen-bonded Turntrans-132.246.6-179.9-63.4-175.6179.6-179.40110.4I302I302-K304 VanDerWaalsContact C-N 3.27Å; I302-K304 PolarHBondContact O-N 2.91Å
305A85.3Confident90.6Very high0 Ų063.5 Ų63.50%029%0.29CS..SBendtrans-65.3-46.6-178.400000110.3G286 V288 I302 R332 Y334G286-A305 WeakPolarHBondContact O-CB 3.43Å; G286-A305 PolarHBondContact O-N 2.85Å; V288-A305 HydrophobicContact CB-CB 4.22Å; V288-A305 HydrophobicContact CG2-CB 3.65Å; I302-A305 HydrophobicContact CB-CB 4.33Å; I302-A305 HydrophobicContact CG2-CB 3.68Å; A305-R332 VanDerWaalsContact O-CD 3.3Å; A305-R332 WeakPolarHBondContact O-CD 3.38Å; A305-R332 PolarHBondContact O-NH1 2.84Å; A305-Y334 VanDerWaalsContact CA-OH 3.26Å; A305-Y334 WeakPolarHBondContact CA-OH 3.43Å; A305-Y334 HydrophobicContact CB-CE2 4.13Å; A305-Y334 PolarHBondContact O-OH 2.84Å
306H90.1Very high90.8Very high11 Ų1156.9 Ų56.95%0.05126%0.264CS..  trans-142.2161.4178.3-72.7-86.1000111.2G286 K308 V310 T324 S326 D328 L330G286-H306 PolarHBondContact O-N 3.2Å; H306-K308 VanDerWaalsContact C-N 3.3Å; H306-K308 WeakPolarHBondContact CB-O 3.39Å; H306-V310 HydrophobicContact CB-CG2 4.44Å; H306-T324 WeakPolarHBondContact NE2-CB 3.29Å; H306-T324 PolarHBondContact NE2-OG1 3.09Å; H306-S326 WeakPolarHBondContact CB-OG 3.32Å; H306-S326 VanDerWaalsContact ND1-CB 3.28Å; H306-S326 WeakPolarHBondContact ND1-CB 3.16Å; H306-D328 WeakPolarHBondContact CB-OD2 3.49Å; H306-D328 IonicContact CE1-OD1 2.68Å; H306-D328 IonicContact CG-OD2 3.56Å; H306-D328 VanDerWaalsContact ND1-CG 3.29Å; H306-D328 IonicContact ND1-OD1 2.8Å; H306-D328 PolarHBondContact ND1-OD1 3.4Å; H306-D328 IonicContact ND1-OD2 3.43Å; H306-D328 PolarHBondContact ND1-OD2 3.32Å; H306-L330 PolarHBondContact CE1-O 2.77Å
307Q90Very high90.9Very high174 Ų17460.1 Ų60.181%0.81327%0.271SS*.SBendtrans-81.1-15.3176.6-69-177.9-200112.8D328Q307-D328 PolarHBondContact N-OD2 2.91Å
308K92.2Very high90.8Very high107 Ų10758.1 Ų58.147%0.46527%0.265SS..SBendtrans-132.5174.6177.9-59.9-179.6-178.1172.70109G286 H306 S326 F327 D328G286-K308 WeakPolarHBondContact CA-O 3.34Å; H306-K308 VanDerWaalsContact C-N 3.3Å; H306-K308 WeakPolarHBondContact CB-O 3.39Å; K308-S326 PolarHBondContact O-OG 2.76Å; K308-F327 HydrophobicContact CB-CB 3.69Å; K308-F327 HydrophobicContact CD-CB 3.84Å; K308-F327 WeakPolarHBondContact CD-O 3.38Å; K308-F327 HydrophobicContact CG-CB 4.46Å; K308-F327 PolarHBondContact NZ-O 3.25Å; K308-D328 HydrophobicContact CB-CB 4.44Å; K308-D328 HydrophobicContact CD-CB 4.44Å; K308-D328 HydrophobicContact CG-CB 4.4Å
309G91.6Very high90.6Very high4 Ų457.9 Ų57.94%0.04126%0.261CS..  trans-53.3144.4-177.800000115.1S283 S284 S326 F327S283-G309 CarbonylContact O-C 3.56Å; S283-G309 VanDerWaalsContact O-CA 3.29Å; S283-G309 WeakPolarHBondContact O-CA 3.05Å; S284-G309 VanDerWaalsContact C-CA 3.47Å; S284-G309 WeakPolarHBondContact O-CA 3.35Å; S284-G309 PolarHBondContact O-N 2.87Å; G309-S326 WeakPolarHBondContact O-CA 3.38Å; G309-S326 VanDerWaalsContact O-CB 3.25Å; G309-S326 WeakPolarHBondContact O-CB 3.49Å; G309-S326 PolarHBondContact O-OG 2.87Å; G309-F327 VanDerWaalsContact O-CD2 3.28Å; G309-F327 WeakPolarHBondContact O-CD2 3.39Å; G309-F327 PolarHBondContact O-N 2.95Å; G309-F327 VanDerWaalsContact O-N 3.07Å
310V94.7Very high90.7Very high0 Ų058.8 Ų58.80%027%0.266CS..EExtended strand (participates in β ladder)trans-89.4112.4178.4-175.40000108.8L268 C269 S283 V288 H306 L313 A325L268-V310 WeakPolarHBondContact CB-O 3.39Å; C269-V310 PolarHBondContact SG-O 3.46Å; S283-V310 PolarHBondContact O-N 3.39Å; V288-V310 HydrophobicContact CG2-CB 4.43Å; V288-V310 HydrophobicContact CG2-CG1 4.18Å; V288-V310 HydrophobicContact CG2-CG2 3.8Å; H306-V310 HydrophobicContact CB-CG2 4.44Å; V310-L313 HydrophobicContact CG1-CD2 3.86Å; V310-L313 HydrophobicContact CG1-CG 3.95Å; V310-A325 CarbonylContact C-O 3.54Å; V310-A325 WeakPolarHBondContact CA-O 3.44Å; V310-A325 VanDerWaalsContact CG1-O 3.27Å; V310-A325 WeakPolarHBondContact CG1-O 3.25Å
311T93.7Very high90.7Very high22 Ų2254.6 Ų54.614%0.13525%0.252CS..EExtended strand (participates in β ladder)trans-89.8-30.5-173.6430000112.9C269 A325 F327 V351 I352C269-T311 WeakPolarHBondContact CB-O 3.45Å; T311-A325 PolarHBondContact N-O 3.07Å; T311-A325 PolarHBondContact OG1-O 2.88Å; T311-F327 HydrophobicContact CG2-CD1 3.99Å; T311-F327 HydrophobicContact CG2-CD2 3.66Å; T311-F327 HydrophobicContact CG2-CE1 3.71Å; T311-F327 HydrophobicContact CG2-CE2 3.38Å; T311-F327 HydrophobicContact CG2-CG 3.95Å; T311-F327 HydrophobicContact CG2-CZ 3.39Å; T311-V351 HydrophobicContact CG2-CG1 4.05Å; T311-I352 VanDerWaalsContact CB-O 3.32Å; T311-I352 WeakPolarHBondContact CB-O 3.34Å; T311-I352 PolarHBondContact OG1-O 3.01Å
312A93.5Very high90.7Very high10 Ų1047.6 Ų47.68%0.08323%0.225CC..EExtended strand (participates in β ladder)trans-145.2147.5178.700000112.8A325 L355A312-A325 HydrophobicContact CB-CB 4.18Å; A312-A325 PolarHBondContact N-O 3.03Å; A312-A325 PolarHBondContact O-N 3.26Å; A312-L355 HydrophobicContact CB-CG 4.27Å
313L94.4Very high90.9Very high6 Ų647.1 Ų47.13%0.03122%0.223CC..EExtended strand (participates in β ladder)trans-137144.6-179.8-72.7171.2000110.9C269 A271 A280 V288 V310 I322 L323 T324C269-L313 VanDerWaalsContact SG-CG 3.56Å; A271-L313 HydrophobicContact CB-CB 3.87Å; A271-L313 WeakPolarHBondContact CB-O 3.09Å; A280-L313 HydrophobicContact CB-CD1 4.4Å; V288-L313 HydrophobicContact CG1-CD1 4.4Å; V288-L313 HydrophobicContact CG1-CD2 4.09Å; V288-L313 HydrophobicContact CG2-CD2 4.13Å; V310-L313 HydrophobicContact CG1-CD2 3.86Å; V310-L313 HydrophobicContact CG1-CG 3.95Å; L313-I322 HydrophobicContact CD2-CD1 3.9Å; L313-I322 HydrophobicContact CD2-CG1 4.25Å; L313-L323 WeakPolarHBondContact CA-O 3.3Å; L313-T324 HydrophobicContact CD2-CG2 3.44Å; L313-T324 VanDerWaalsContact CD2-CG2 3.44Å
314Q94.7Very high91.4Very high25 Ų2540.3 Ų40.312%0.11719%0.191CC..EExtended strand (participates in β ladder)trans-153.7135.5170.6-158.2-179.620.300112.8I322 L323 L355 V356 F357Q314-I322 WeakPolarHBondContact O-CA 3.49Å; Q314-L323 PolarHBondContact N-O 2.81Å; Q314-L323 PolarHBondContact O-N 3.3Å; Q314-L355 PolarHBondContact OE1-O 2.71Å; Q314-V356 VanDerWaalsContact OE1-C 3.23Å; Q314-F357 HydrophobicContact CB-CD2 4.44Å; Q314-F357 HydrophobicContact CG-CD2 4.07Å
315F93.7Very high92Very high6 Ų631.5 Ų31.53%0.02615%0.153CC..EExtended strand (participates in β ladder)trans-73.5143.6169.7-76-90.5000111.4A271 F272 L278 A280 I290 I322 V336 F357A271-F315 HydrophobicContact CB-CD2 4.06Å; A271-F315 HydrophobicContact CB-CE2 4.27Å; A271-F315 WeakPolarHBondContact O-CE2 3.42Å; F272-F315 VanDerWaalsContact O-CD2 3.26Å; F272-F315 WeakPolarHBondContact O-CD2 3.45Å; L278-F315 HydrophobicContact CB-CE1 4.37Å; L278-F315 HydrophobicContact CB-CZ 4.07Å; L278-F315 HydrophobicContact CD1-CE1 4.36Å; A280-F315 HydrophobicContact CB-CE2 3.56Å; A280-F315 HydrophobicContact CB-CZ 3.64Å; I290-F315 HydrophobicContact CG2-CZ 4.31Å; F315-I322 HydrophobicContact CE2-CD1 4.38Å; F315-I322 HydrophobicContact CZ-CD1 4.35Å; F315-V336 HydrophobicContact CD1-CG2 4.13Å; F315-V336 HydrophobicContact CE1-CG2 3.82Å; F315-F357 WeakPolarHBondContact O-CD2 3.37Å
316S92Very high92.4Very high3 Ų331.5 Ų31.52%0.02115%0.153CC..  trans-64.3162.8168.757.80000111.4D318 N319 I320 N321 F357S316-D318 VanDerWaalsContact CB-OD1 3.25Å; S316-D318 WeakPolarHBondContact CB-OD1 3.42Å; S316-D318 PolarHBondContact O-N 3.5Å; S316-D318 PolarHBondContact OG-OD1 2.8Å; S316-N319 PolarHBondContact O-N 2.99Å; S316-I320 PolarHBondContact OG-N 3.05Å; S316-N321 PolarHBondContact N-O 2.86Å; S316-N321 PolarHBondContact OG-N 2.9Å; S316-N321 PolarHBondContact OG-O 3.1Å; S316-F357 VanDerWaalsContact CA-CE2 3.48Å
317R86.8Confident92.5Very high84 Ų8434.9 Ų34.932%0.31717%0.167SC..THydrogen-bonded Turntrans-67.1-21.1-175.3-61.8-145.2167.4-131.9-4114.6R274 F357 L358 P359R274-R317 VanDerWaalsContact CD-O 3.3Å; R274-R317 WeakPolarHBondContact CD-O 3.27Å; R274-R317 VanDerWaalsContact NH2-CD 3.26Å; R317-F357 HydrophobicContact CG-CB 4.49Å; R317-F357 PolarHBondContact NH2-O 3.45Å; R317-L358 VanDerWaalsContact CZ-O 3.28Å; R317-L358 PolarHBondContact NE-O 2.87Å; R317-L358 PolarHBondContact NH2-O 2.94Å; R317-P359 VanDerWaalsContact CZ-CA 3.48Å
318D87.4Confident92.6Very high87 Ų8727.5 Ų27.547%0.46513%0.133SC..THydrogen-bonded Turntrans-91.7-0.6173.861.5-1.8000113.6S316 I320S316-D318 VanDerWaalsContact CB-OD1 3.25Å; S316-D318 WeakPolarHBondContact CB-OD1 3.42Å; S316-D318 PolarHBondContact O-N 3.5Å; S316-D318 PolarHBondContact OG-OD1 2.8Å; D318-I320 HydrophobicContact CB-CD1 4.15Å; D318-I320 HydrophobicContact CB-CG1 4.01Å; D318-I320 WeakPolarHBondContact O-CG1 3.44Å; D318-I320 PolarHBondContact O-N 2.99Å; D318-I320 VanDerWaalsContact O-N 3.1Å; D318-I320 PolarHBondContact OD1-N 3.27Å; D318-I320 VanDerWaalsContact OD1-N 3.13Å; D318-I320 WeakPolarHBondContact OD2-CD1 3.44Å
319N88.6Confident92.6Very high27 Ų2725.3 Ų25.314%0.14413%0.125CC..SBendtrans58.111.6-173.6-55.6-30.2000114.9R274 D275 S316R274-N319 WeakPolarHBondContact CB-OD1 3.4Å; R274-N319 PolarHBondContact N-OD1 2.95Å; D275-N319 VanDerWaalsContact CG-ND2 3.29Å; D275-N319 PolarHBondContact N-ND2 2.8Å; D275-N319 PolarHBondContact OD2-ND2 3.02Å; S316-N319 PolarHBondContact O-N 2.99Å
320I92Very high92.7Very high75 Ų7526.7 Ų26.739%0.38513%0.131SC..SBendtrans-82.8-30.9-176.7-58.7-178.3000111.3S316 D318 V336S316-I320 PolarHBondContact OG-N 3.05Å; D318-I320 HydrophobicContact CB-CD1 4.15Å; D318-I320 HydrophobicContact CB-CG1 4.01Å; D318-I320 WeakPolarHBondContact O-CG1 3.44Å; D318-I320 PolarHBondContact O-N 2.99Å; D318-I320 VanDerWaalsContact O-N 3.1Å; D318-I320 PolarHBondContact OD1-N 3.27Å; D318-I320 VanDerWaalsContact OD1-N 3.13Å; D318-I320 WeakPolarHBondContact OD2-CD1 3.44Å; I320-V336 VanDerWaalsContact O-CB 3.3Å; I320-V336 WeakPolarHBondContact O-CB 3.27Å; I320-V336 WeakPolarHBondContact O-CG2 3.3Å; I320-V336 PolarHBondContact O-N 2.84Å
321N93Very high92.7Very high20 Ų2026.7 Ų26.711%0.10713%0.131CC..EExtended strand (participates in β ladder)trans-126.6161.7-173.9-58.8-36.9000110.9S316 Y334 S335 L342 Y378S316-N321 PolarHBondContact N-O 2.86Å; S316-N321 PolarHBondContact OG-N 2.9Å; S316-N321 PolarHBondContact OG-O 3.1Å; N321-Y334 CarbonylContact C-O 3.33Å; N321-Y334 WeakPolarHBondContact CA-O 3.26Å; N321-Y334 WeakPolarHBondContact CB-O 3.3Å; N321-S335 WeakPolarHBondContact OD1-CA 3.43Å; N321-L342 WeakPolarHBondContact OD1-CD1 3.4Å; N321-Y378 WeakPolarHBondContact CB-OH 3.41Å; N321-Y378 PolarHBondContact ND2-OH 3.45Å
322I94.2Very high92.8Very high1 Ų127.1 Ų27.11%0.00513%0.13CC..EExtended strand (participates in β ladder)trans-127.2135174-170.2167.3000109.2A280 V288 I290 L313 Q314 F315 T324 T333 Y334 V336A280-I322 HydrophobicContact CB-CD1 3.19Å; V288-I322 HydrophobicContact CG1-CD1 4.42Å; I290-I322 HydrophobicContact CD1-CG2 4.48Å; L313-I322 HydrophobicContact CD2-CD1 3.9Å; L313-I322 HydrophobicContact CD2-CG1 4.25Å; Q314-I322 WeakPolarHBondContact O-CA 3.49Å; F315-I322 HydrophobicContact CE2-CD1 4.38Å; F315-I322 HydrophobicContact CZ-CD1 4.35Å; I322-T324 HydrophobicContact CG2-CG2 4.48Å; I322-T333 CarbonylContact O-C 3.59Å; I322-T333 VanDerWaalsContact O-CA 3.26Å; I322-T333 WeakPolarHBondContact O-CA 3.49Å; I322-Y334 PolarHBondContact N-O 3.36Å; I322-Y334 PolarHBondContact O-N 3.49Å; I322-V336 HydrophobicContact CB-CG2 4.4Å
323L94.7Very high92.8Very high0 Ų026.7 Ų26.70%013%0.127CC..EExtended strand (participates in β ladder)trans-91.9136.2166.9-73.4178.6000109.4L313 Q314 I331 R332 T333 F345 L355 F357 F364 Y378L313-L323 WeakPolarHBondContact CA-O 3.3Å; Q314-L323 PolarHBondContact N-O 2.81Å; Q314-L323 PolarHBondContact O-N 3.3Å; L323-I331 HydrophobicContact CD2-CG2 4.28Å; L323-R332 CarbonylContact C-O 3.54Å; L323-R332 WeakPolarHBondContact CA-O 3.39Å; L323-T333 HydrophobicContact CD2-CG2 3.68Å; L323-F345 HydrophobicContact CD2-CE2 3.9Å; L323-F345 HydrophobicContact CD2-CZ 4.5Å; L323-L355 HydrophobicContact CB-CD1 4.03Å; L323-F357 HydrophobicContact CB-CE2 4.38Å; L323-F357 HydrophobicContact CD1-CD2 4.06Å; L323-F357 HydrophobicContact CD1-CE1 3.88Å; L323-F357 HydrophobicContact CD1-CE2 3.3Å; L323-F357 HydrophobicContact CD1-CZ 3.2Å; L323-F357 HydrophobicContact CG-CE2 3.69Å; L323-F357 HydrophobicContact CG-CZ 3.61Å; L323-F364 HydrophobicContact CD1-CB 4.14Å; L323-F364 HydrophobicContact CD1-CD1 3.84Å; L323-F364 HydrophobicContact CD1-CD2 3.94Å; L323-F364 HydrophobicContact CD1-CE1 4.2Å; L323-F364 HydrophobicContact CD1-CE2 4.29Å; L323-F364 HydrophobicContact CD1-CG 3.7Å; L323-F364 HydrophobicContact CD1-CZ 4.4Å; L323-F364 HydrophobicContact CD2-CE1 4.47Å; L323-Y378 HydrophobicContact CD2-CD2 4.32Å; L323-Y378 HydrophobicContact CD2-CE2 4.01Å; L323-Y378 HydrophobicContact CG-CE2 4.37Å
324T95.1Very high92.8Very high0 Ų026.9 Ų26.90%013%0.127CC..EExtended strand (participates in β ladder)trans-126.2136.2-179.862.10000108.5V288 H306 L313 I322 I331 R332 Y334V288-T324 HydrophobicContact CG2-CG2 4Å; H306-T324 WeakPolarHBondContact NE2-CB 3.29Å; H306-T324 PolarHBondContact NE2-OG1 3.09Å; L313-T324 HydrophobicContact CD2-CG2 3.44Å; L313-T324 VanDerWaalsContact CD2-CG2 3.44Å; I322-T324 HydrophobicContact CG2-CG2 4.48Å; T324-I331 CarbonylContact O-C 3.49Å; T324-I331 VanDerWaalsContact O-CA 3.28Å; T324-I331 WeakPolarHBondContact O-CA 3.15Å; T324-I331 WeakPolarHBondContact O-CG2 3.35Å; T324-R332 PolarHBondContact N-O 3.04Å; T324-R332 PolarHBondContact O-N 3.08Å; T324-R332 PolarHBondContact OG1-O 2.91Å; T324-Y334 HydrophobicContact CG2-CD2 3.8Å; T324-Y334 HydrophobicContact CG2-CE2 4.14Å; T324-Y334 WeakPolarHBondContact OG1-CE2 3.28Å
325A94.2Very high92.7Very high0 Ų026.5 Ų26.50%013%0.127CC..EExtended strand (participates in β ladder)trans-125.4148.3172.800000109.6V310 T311 A312 I352 L355V310-A325 CarbonylContact C-O 3.54Å; V310-A325 WeakPolarHBondContact CA-O 3.44Å; V310-A325 VanDerWaalsContact CG1-O 3.27Å; V310-A325 WeakPolarHBondContact CG1-O 3.25Å; T311-A325 PolarHBondContact N-O 3.07Å; T311-A325 PolarHBondContact OG1-O 2.88Å; A312-A325 HydrophobicContact CB-CB 4.18Å; A312-A325 PolarHBondContact N-O 3.03Å; A312-A325 PolarHBondContact O-N 3.26Å; A325-I352 HydrophobicContact CB-CB 3.86Å; A325-I352 HydrophobicContact CB-CG2 3.55Å; A325-L355 HydrophobicContact CB-CD1 3.47Å; A325-L355 VanDerWaalsContact CB-CD1 3.47Å; A325-L355 HydrophobicContact CB-CD2 4.18Å; A325-L355 HydrophobicContact CB-CG 3.75Å
326S93.3Very high92.6Very high0 Ų026.7 Ų26.70%013%0.129CC..EExtended strand (participates in β ladder)trans-143.1166.4-172.2171.20000113H306 K308 G309 D328 H329 L330H306-S326 WeakPolarHBondContact CB-OG 3.32Å; H306-S326 VanDerWaalsContact ND1-CB 3.28Å; H306-S326 WeakPolarHBondContact ND1-CB 3.16Å; K308-S326 PolarHBondContact O-OG 2.76Å; G309-S326 WeakPolarHBondContact O-CA 3.38Å; G309-S326 VanDerWaalsContact O-CB 3.25Å; G309-S326 WeakPolarHBondContact O-CB 3.49Å; G309-S326 PolarHBondContact O-OG 2.87Å; S326-D328 VanDerWaalsContact CB-OD1 3.28Å; S326-D328 WeakPolarHBondContact CB-OD1 3.09Å; S326-D328 PolarHBondContact O-N 3.26Å; S326-D328 PolarHBondContact OG-N 3.46Å; S326-D328 PolarHBondContact OG-OD1 3.33Å; S326-H329 PolarHBondContact O-N 3.42Å; S326-L330 PolarHBondContact N-O 3.45Å
327F92.6Very high92.5Very high81 Ų8134.2 Ų34.236%0.35516%0.161SC..THydrogen-bonded Turntrans-59.2-10.7164.5-66.5-72.3000114.3L268 K308 G309 T311 H329 V351L268-F327 HydrophobicContact CD1-CE2 3.78Å; K308-F327 HydrophobicContact CB-CB 3.69Å; K308-F327 HydrophobicContact CD-CB 3.84Å; K308-F327 WeakPolarHBondContact CD-O 3.38Å; K308-F327 HydrophobicContact CG-CB 4.46Å; K308-F327 PolarHBondContact NZ-O 3.25Å; G309-F327 VanDerWaalsContact O-CD2 3.28Å; G309-F327 WeakPolarHBondContact O-CD2 3.39Å; G309-F327 PolarHBondContact O-N 2.95Å; G309-F327 VanDerWaalsContact O-N 3.07Å; T311-F327 HydrophobicContact CG2-CD1 3.99Å; T311-F327 HydrophobicContact CG2-CD2 3.66Å; T311-F327 HydrophobicContact CG2-CE1 3.71Å; T311-F327 HydrophobicContact CG2-CE2 3.38Å; T311-F327 HydrophobicContact CG2-CG 3.95Å; T311-F327 HydrophobicContact CG2-CZ 3.39Å; F327-H329 PolarHBondContact O-CE1 2.92Å; F327-H329 PolarHBondContact O-N 2.76Å; F327-V351 HydrophobicContact CD1-CB 4.1Å; F327-V351 HydrophobicContact CD1-CG1 3.3Å; F327-V351 HydrophobicContact CD1-CG2 3.64Å; F327-V351 HydrophobicContact CE1-CG1 3.63Å; F327-V351 HydrophobicContact CE1-CG2 4.35Å; F327-V351 HydrophobicContact CG-CG1 4.14Å
328D91.8Very high92.6Very high19 Ų1933.1 Ų33.110%0.10217%0.166CC..THydrogen-bonded Turntrans-80.24173.772.33.6000114.2H306 Q307 K308 S326 L330 R332H306-D328 WeakPolarHBondContact CB-OD2 3.49Å; H306-D328 IonicContact CE1-OD1 2.68Å; H306-D328 IonicContact CG-OD2 3.56Å; H306-D328 VanDerWaalsContact ND1-CG 3.29Å; H306-D328 IonicContact ND1-OD1 2.8Å; H306-D328 PolarHBondContact ND1-OD1 3.4Å; H306-D328 IonicContact ND1-OD2 3.43Å; H306-D328 PolarHBondContact ND1-OD2 3.32Å; Q307-D328 PolarHBondContact N-OD2 2.91Å; K308-D328 HydrophobicContact CB-CB 4.44Å; K308-D328 HydrophobicContact CD-CB 4.44Å; K308-D328 HydrophobicContact CG-CB 4.4Å; S326-D328 VanDerWaalsContact CB-OD1 3.28Å; S326-D328 WeakPolarHBondContact CB-OD1 3.09Å; S326-D328 PolarHBondContact O-N 3.26Å; S326-D328 PolarHBondContact OG-N 3.46Å; S326-D328 PolarHBondContact OG-OD1 3.33Å; D328-L330 PolarHBondContact O-N 3.1Å; D328-L330 WeakPolarHBondContact OD1-CB 3.41Å; D328-L330 PolarHBondContact OD1-N 2.54Å; D328-R332 IonicContact OD2-NH1 3.79Å
329H93.1Very high92.7Very high62 Ų6230 Ų3029%0.28715%0.154SC..SBendtrans70.68.2178.6-40.5-56.2000114.3S326 F327 G350 V351S326-H329 PolarHBondContact O-N 3.42Å; F327-H329 PolarHBondContact O-CE1 2.92Å; F327-H329 PolarHBondContact O-N 2.76Å; H329-G350 PolarHBondContact ND1-O 2.77Å; H329-V351 PolarHBondContact ND1-N 3.07Å
330L93.8Very high92.8Very high32 Ų3235.8 Ų35.817%0.16818%0.178CC..  trans-106146.9-178.9-57.3172000110.5H306 S326 D328 R332 E344 I346H306-L330 PolarHBondContact CE1-O 2.77Å; S326-L330 PolarHBondContact N-O 3.45Å; D328-L330 PolarHBondContact O-N 3.1Å; D328-L330 WeakPolarHBondContact OD1-CB 3.41Å; D328-L330 PolarHBondContact OD1-N 2.54Å; L330-R332 VanDerWaalsContact CD1-NH2 3.34Å; L330-E344 HydrophobicContact CB-CG 4.48Å; L330-E344 HydrophobicContact CD2-CG 4.29Å; L330-I346 HydrophobicContact CD2-CB 4.5Å; L330-I346 HydrophobicContact CD2-CG1 3.86Å; L330-I346 HydrophobicContact CD2-CG2 4.49Å
331I94.9Very high92.9Very high1 Ų136.4 Ų36.41%0.00518%0.18CC..EExtended strand (participates in β ladder)trans-107.1132.4164.3-48.5173000106.3L323 T324 E344 F345 I352 L355 F364L323-I331 HydrophobicContact CD2-CG2 4.28Å; T324-I331 CarbonylContact O-C 3.49Å; T324-I331 VanDerWaalsContact O-CA 3.28Å; T324-I331 WeakPolarHBondContact O-CA 3.15Å; T324-I331 WeakPolarHBondContact O-CG2 3.35Å; I331-E344 CarbonylContact O-C 3.49Å; I331-E344 WeakPolarHBondContact O-CA 3.31Å; I331-F345 HydrophobicContact CB-CB 4.07Å; I331-F345 HydrophobicContact CB-CD2 3.86Å; I331-F345 HydrophobicContact CB-CG 4.37Å; I331-F345 HydrophobicContact CG2-CD2 3.87Å; I331-F345 HydrophobicContact CG2-CE2 4.38Å; I331-F345 PolarHBondContact N-O 3.36Å; I331-F345 WeakPolarHBondContact O-CD2 3.43Å; I331-F345 PolarHBondContact O-N 3.46Å; I331-I352 HydrophobicContact CD1-CD1 3.89Å; I331-I352 HydrophobicContact CG1-CD1 3.26Å; I331-L355 HydrophobicContact CD1-CD2 3.77Å; I331-L355 HydrophobicContact CG1-CD2 4.21Å; I331-L355 HydrophobicContact CG2-CD1 4.17Å; I331-L355 HydrophobicContact CG2-CD2 4.08Å; I331-F364 HydrophobicContact CD1-CE2 3.85Å; I331-F364 HydrophobicContact CG2-CE2 4.19Å; I331-F364 HydrophobicContact CG2-CZ 4.39Å
332R94.4Very high92.8Very high31 Ų3139.5 Ų39.512%0.11720%0.196CC..EExtended strand (participates in β ladder)trans-124.3153.4175-71.4177.6174.2140.65.8110.2A305 L323 T324 D328 L330 Y334 M341 R343 E344A305-R332 VanDerWaalsContact O-CD 3.3Å; A305-R332 WeakPolarHBondContact O-CD 3.38Å; A305-R332 PolarHBondContact O-NH1 2.84Å; L323-R332 CarbonylContact C-O 3.54Å; L323-R332 WeakPolarHBondContact CA-O 3.39Å; T324-R332 PolarHBondContact N-O 3.04Å; T324-R332 PolarHBondContact O-N 3.08Å; T324-R332 PolarHBondContact OG1-O 2.91Å; D328-R332 IonicContact OD2-NH1 3.79Å; L330-R332 VanDerWaalsContact CD1-NH2 3.34Å; R332-Y334 HydrophobicContact CB-CD2 4.32Å; R332-Y334 HydrophobicContact CB-CE2 3.59Å; R332-Y334 WeakPolarHBondContact CD-OH 3.28Å; R332-M341 HydrophobicContact CG-SD 4.32Å; R332-R343 CarbonylContact C-O 3.5Å; R332-R343 WeakPolarHBondContact CA-O 3.35Å; R332-E344 HydrophobicContact CG-CB 4.25Å; R332-E344 HydrophobicContact CG-CG 4.05Å; R332-E344 IonicContact CZ-OE2 2.68Å; R332-E344 VanDerWaalsContact CZ-OE2 3.27Å; R332-E344 IonicContact NE-OE2 3.76Å; R332-E344 PolarHBondContact NE-OE2 2.77Å; R332-E344 IonicContact NH2-OE2 2.72Å; R332-E344 PolarHBondContact NH2-OE2 2.83Å
333T94.4Very high92.7Very high1 Ų144 Ų441%0.00621%0.213CC..EExtended strand (participates in β ladder)trans-113.5139.2168.7125.80000109.6I322 L323 M341 L342 R343 F345 Y378I322-T333 CarbonylContact O-C 3.59Å; I322-T333 VanDerWaalsContact O-CA 3.26Å; I322-T333 WeakPolarHBondContact O-CA 3.49Å; L323-T333 HydrophobicContact CD2-CG2 3.68Å; T333-M341 CarbonylContact O-C 3.53Å; T333-M341 WeakPolarHBondContact O-CA 3.41Å; T333-L342 PolarHBondContact O-N 2.78Å; T333-L342 WeakPolarHBondContact OG1-CB 3.35Å; T333-R343 HydrophobicContact CG2-CB 3.74Å; T333-R343 HydrophobicContact CG2-CG 4.42Å; T333-R343 PolarHBondContact N-O 2.83Å; T333-F345 HydrophobicContact CG2-CE2 3.43Å; T333-F345 VanDerWaalsContact CG2-CE2 3.43Å; T333-F345 HydrophobicContact CG2-CZ 3.88Å; T333-Y378 HydrophobicContact CG2-CE2 4.05Å
334Y93.7Very high92.6Very high10 Ų1047.2 Ų47.24%0.03923%0.228CC..EExtended strand (participates in β ladder)trans-124.8145.1175.5-68-90000110.5I302 A305 N321 I322 T324 R332 K340 M341I302-Y334 HydrophobicContact CD1-CD1 4.04Å; I302-Y334 HydrophobicContact CD1-CD2 4.42Å; I302-Y334 HydrophobicContact CD1-CG 3.83Å; I302-Y334 HydrophobicContact CG2-CD1 3.87Å; I302-Y334 HydrophobicContact CG2-CE1 3.69Å; I302-Y334 HydrophobicContact CG2-CG 4.45Å; A305-Y334 VanDerWaalsContact CA-OH 3.26Å; A305-Y334 WeakPolarHBondContact CA-OH 3.43Å; A305-Y334 HydrophobicContact CB-CE2 4.13Å; A305-Y334 PolarHBondContact O-OH 2.84Å; N321-Y334 CarbonylContact C-O 3.33Å; N321-Y334 WeakPolarHBondContact CA-O 3.26Å; N321-Y334 WeakPolarHBondContact CB-O 3.3Å; I322-Y334 PolarHBondContact N-O 3.36Å; I322-Y334 PolarHBondContact O-N 3.49Å; T324-Y334 HydrophobicContact CG2-CD2 3.8Å; T324-Y334 HydrophobicContact CG2-CE2 4.14Å; T324-Y334 WeakPolarHBondContact OG1-CE2 3.28Å; R332-Y334 HydrophobicContact CB-CD2 4.32Å; R332-Y334 HydrophobicContact CB-CE2 3.59Å; R332-Y334 WeakPolarHBondContact CD-OH 3.28Å; Y334-K340 WeakPolarHBondContact CA-O 3.44Å; Y334-M341 HydrophobicContact CD1-CB 4.05Å; Y334-M341 HydrophobicContact CE1-CB 3.55Å; Y334-M341 HydrophobicContact CE1-CG 4.16Å
335S93.1Very high92.5Very high16 Ų1647.3 Ų47.311%0.11223%0.229CC..EExtended strand (participates in β ladder)trans-78.6127.5169.3174.80000109.9N321 K337 S338 G339 K340N321-S335 WeakPolarHBondContact OD1-CA 3.43Å; S335-K337 VanDerWaalsContact C-N 3.26Å; S335-K337 PolarHBondContact O-N 3.2Å; S335-S338 VanDerWaalsContact CB-OG 3.26Å; S335-S338 WeakPolarHBondContact CB-OG 3.35Å; S335-S338 PolarHBondContact OG-N 3.46Å; S335-S338 PolarHBondContact OG-OG 3.19Å; S335-G339 VanDerWaalsContact O-CA 3.27Å; S335-G339 WeakPolarHBondContact O-CA 3.38Å; S335-G339 PolarHBondContact O-N 3.45Å; S335-K340 PolarHBondContact N-O 3.05Å
336V91.7Very high92.4Very high11 Ų1153 Ų537%0.06726%0.258CS..THydrogen-bonded Turntrans-63.6-34.4178.6177.40000111.1L278 I290 R300 F315 I320 I322L278-V336 HydrophobicContact CD1-CG1 4.02Å; I290-V336 HydrophobicContact CD1-CB 4.38Å; I290-V336 HydrophobicContact CD1-CG1 4.02Å; I290-V336 HydrophobicContact CD1-CG2 4.17Å; I290-V336 HydrophobicContact CG2-CG1 4.43Å; R300-V336 WeakPolarHBondContact CG-O 3.35Å; F315-V336 HydrophobicContact CD1-CG2 4.13Å; F315-V336 HydrophobicContact CE1-CG2 3.82Å; I320-V336 VanDerWaalsContact O-CB 3.3Å; I320-V336 WeakPolarHBondContact O-CB 3.27Å; I320-V336 WeakPolarHBondContact O-CG2 3.3Å; I320-V336 PolarHBondContact O-N 2.84Å; I322-V336 HydrophobicContact CB-CG2 4.4Å
337K89.8Confident92.1Very high161 Ų16154.8 Ų54.870%0.728%0.276SS*.THydrogen-bonded Turntrans-75.2-45.8-179.7-68.4-173.9-179.7179.20112.8R300 S335R300-K337 VanDerWaalsContact CZ-O 3.3Å; R300-K337 PolarHBondContact NE-O 2.92Å; R300-K337 PolarHBondContact NH2-O 3.37Å; S335-K337 VanDerWaalsContact C-N 3.26Å; S335-K337 PolarHBondContact O-N 3.2Å
338S89.6Confident91.9Very high60 Ų6051.5 Ų51.542%0.4226%0.262SS..THydrogen-bonded Turntrans-96.1-19.6-173.470.90000114.2S335 K340S335-S338 VanDerWaalsContact CB-OG 3.26Å; S335-S338 WeakPolarHBondContact CB-OG 3.35Å; S335-S338 PolarHBondContact OG-N 3.46Å; S335-S338 PolarHBondContact OG-OG 3.19Å; S338-K340 PolarHBondContact O-N 2.87Å; S338-K340 PolarHBondContact OG-N 3.01Å
339G88.8Confident91.8Very high21 Ų2156.4 Ų56.422%0.21629%0.292CS..  trans694-17200000114.2S335S335-G339 VanDerWaalsContact O-CA 3.27Å; S335-G339 WeakPolarHBondContact O-CA 3.38Å; S335-G339 PolarHBondContact O-N 3.45Å
340K91.6Very high91.7Very high149 Ų14954 Ų5465%0.64828%0.284SS*.  trans-80141.4-179.3-64.7-175.1177.7-176.50110.9Y334 S335 S338 L342Y334-K340 WeakPolarHBondContact CA-O 3.44Å; S335-K340 PolarHBondContact N-O 3.05Å; S338-K340 PolarHBondContact O-N 2.87Å; S338-K340 PolarHBondContact OG-N 3.01Å; K340-L342 PolarHBondContact O-N 3.28Å
341M92.6Very high91.5Very high88 Ų8853.8 Ų53.843%0.43329%0.285SS..EExtended strand (participates in β ladder)trans-63.2127.5166.4-171.9-169.7115.300108.3R332 T333 Y334 E344R332-M341 HydrophobicContact CG-SD 4.32Å; T333-M341 CarbonylContact O-C 3.53Å; T333-M341 WeakPolarHBondContact O-CA 3.41Å; Y334-M341 HydrophobicContact CD1-CB 4.05Å; Y334-M341 HydrophobicContact CE1-CB 3.55Å; Y334-M341 HydrophobicContact CE1-CG 4.16Å; M341-E344 HydrophobicContact CE-CB 3.82Å
342L91.4Very high91.4Very high85 Ų8553.8 Ų53.845%0.44529%0.285SS..EExtended strand (participates in β ladder)trans-94.9-44.7174.9-59177.3000110.3N321 T333 K340N321-L342 WeakPolarHBondContact OD1-CD1 3.4Å; T333-L342 PolarHBondContact O-N 2.78Å; T333-L342 WeakPolarHBondContact OG1-CB 3.35Å; K340-L342 PolarHBondContact O-N 3.28Å
343R91.7Very high91.3Very high96 Ų9653.9 Ų53.936%0.36229%0.287SS..EExtended strand (participates in β ladder)trans-152.4159.1-173.4-55.4179.6174.1-155.5-10.8112.3R332 T333 Y378 R379R332-R343 CarbonylContact C-O 3.5Å; R332-R343 WeakPolarHBondContact CA-O 3.35Å; T333-R343 HydrophobicContact CG2-CB 3.74Å; T333-R343 HydrophobicContact CG2-CG 4.42Å; T333-R343 PolarHBondContact N-O 2.83Å; R343-Y378 PolarHBondContact NH1-O 2.81Å; R343-R379 PolarHBondContact NH1-O 2.83Å; R343-R379 PolarHBondContact NH2-O 2.69Å
344E92.8Very high91.2Very high67 Ų6754.5 Ų54.531%0.31329%0.291SS..EExtended strand (participates in β ladder)trans-128.7136.7174.5-174.9171.6115.100108.4L330 I331 R332 M341 I346L330-E344 HydrophobicContact CB-CG 4.48Å; L330-E344 HydrophobicContact CD2-CG 4.29Å; I331-E344 CarbonylContact O-C 3.49Å; I331-E344 WeakPolarHBondContact O-CA 3.31Å; R332-E344 HydrophobicContact CG-CB 4.25Å; R332-E344 HydrophobicContact CG-CG 4.05Å; R332-E344 IonicContact CZ-OE2 2.68Å; R332-E344 VanDerWaalsContact CZ-OE2 3.27Å; R332-E344 IonicContact NE-OE2 3.76Å; R332-E344 PolarHBondContact NE-OE2 2.77Å; R332-E344 IonicContact NH2-OE2 2.72Å; R332-E344 PolarHBondContact NH2-OE2 2.83Å; M341-E344 HydrophobicContact CE-CB 3.82Å; E344-I346 HydrophobicContact CG-CG1 4.14Å
345F93.2Very high91.2Very high2 Ų254.6 Ų54.61%0.00929%0.292CS..EExtended strand (participates in β ladder)trans-113.7123.6175.6-48.5-101.6000108.7L323 I331 T333 F364 W376 Y378 G381L323-F345 HydrophobicContact CD2-CE2 3.9Å; L323-F345 HydrophobicContact CD2-CZ 4.5Å; I331-F345 HydrophobicContact CB-CB 4.07Å; I331-F345 HydrophobicContact CB-CD2 3.86Å; I331-F345 HydrophobicContact CB-CG 4.37Å; I331-F345 HydrophobicContact CG2-CD2 3.87Å; I331-F345 HydrophobicContact CG2-CE2 4.38Å; I331-F345 PolarHBondContact N-O 3.36Å; I331-F345 WeakPolarHBondContact O-CD2 3.43Å; I331-F345 PolarHBondContact O-N 3.46Å; T333-F345 HydrophobicContact CG2-CE2 3.43Å; T333-F345 VanDerWaalsContact CG2-CE2 3.43Å; T333-F345 HydrophobicContact CG2-CZ 3.88Å; F345-F364 HydrophobicContact CD1-CE1 4.16Å; F345-F364 AromaticContact CD1-CZ 3.75Å; F345-F364 HydrophobicContact CD1-CZ 3.75Å; F345-F364 AromaticContact CD2-CZ 3.83Å; F345-F364 HydrophobicContact CD2-CZ 3.83Å; F345-F364 AromaticContact CE1-CE1 3.5Å; F345-F364 HydrophobicContact CE1-CE1 3.5Å; F345-F364 AromaticContact CE1-CZ 3.57Å; F345-F364 HydrophobicContact CE1-CZ 3.57Å; F345-F364 AromaticContact CE2-CE1 3.92Å; F345-F364 HydrophobicContact CE2-CE1 3.92Å; F345-F364 AromaticContact CE2-CZ 3.66Å; F345-F364 HydrophobicContact CE2-CZ 3.66Å; F345-F364 AromaticContact CG-CZ 3.89Å; F345-F364 HydrophobicContact CG-CZ 3.89Å; F345-F364 AromaticContact CZ-CE1 3.4Å; F345-F364 HydrophobicContact CZ-CE1 3.4Å; F345-F364 AromaticContact CZ-CZ 3.55Å; F345-F364 HydrophobicContact CZ-CZ 3.55Å; F345-W376 HydrophobicContact CB-CD2 4.21Å; F345-W376 HydrophobicContact CB-CE3 3.86Å; F345-W376 HydrophobicContact CB-CH2 4.14Å; F345-W376 HydrophobicContact CB-CZ2 4.47Å; F345-W376 HydrophobicContact CB-CZ3 3.82Å; F345-W376 HydrophobicContact CD1-CB 4.35Å; F345-W376 HydrophobicContact CD1-CD2 4.16Å; F345-W376 AromaticContact CD1-CE3 3.71Å; F345-W376 HydrophobicContact CD1-CE3 3.71Å; F345-W376 HydrophobicContact CD1-CG 4.45Å; F345-W376 HydrophobicContact CD1-CZ3 4.37Å; F345-W376 HydrophobicContact CE1-CB 4.46Å; F345-W376 HydrophobicContact CG-CD2 4.5Å; F345-W376 HydrophobicContact CG-CE3 4.22Å; F345-Y378 HydrophobicContact CZ-CD2 4.45Å; F345-G381 WeakPolarHBondContact CD1-O 3.28Å
346I92.2Very high91.1Very high121 Ų12154.9 Ų54.962%0.62129%0.294SS*.  trans-118.1126.9-174.9-53.7172.7000107.6L330 E344 W376L330-I346 HydrophobicContact CD2-CB 4.5Å; L330-I346 HydrophobicContact CD2-CG1 3.86Å; L330-I346 HydrophobicContact CD2-CG2 4.49Å; E344-I346 HydrophobicContact CG-CG1 4.14Å; I346-W376 WeakPolarHBondContact O-CH2 3.45Å
347G86.5Confident91.1Very high36 Ų3654.4 Ų54.437%0.37129%0.291SS..  trans167.3-16.8173.300000116.1K374G347-K374 WeakPolarHBondContact O-CE 3.21Å
348H89.3Confident91Very high13 Ų1347.6 Ų47.66%0.0626%0.262CS..  trans-77.6145.3169.3-81.9-63.6000111I352 S366 S368 D370 S372H348-I352 HydrophobicContact CB-CD1 4.14Å; H348-I352 HydrophobicContact CB-CG1 4.05Å; H348-S366 PolarHBondContact CD2-OG 3.02Å; H348-S366 PolarHBondContact NE2-OG 3.5Å; H348-S368 VanDerWaalsContact CE1-CB 3.48Å; H348-S368 WeakPolarHBondContact CE1-CB 3.16Å; H348-S368 WeakPolarHBondContact ND1-CB 3.32Å; H348-D370 IonicContact CG-OD2 2.78Å; H348-D370 IonicContact ND1-OD1 3.68Å; H348-D370 IonicContact ND1-OD2 3.52Å; H348-D370 PolarHBondContact ND1-OD2 3.17Å; H348-S372 PolarHBondContact CE1-O 2.87Å; H348-S372 PolarHBondContact CE1-OG 2.85Å; H348-S372 PolarHBondContact ND1-OG 3.32Å; H348-S372 VanDerWaalsContact ND1-OG 3.16Å
349T89.9Confident90.8Very high121 Ų12147.6 Ų47.674%0.74226%0.261SS*.SBendtrans-105.4-6.1176.353.50000112.3D370T349-D370 PolarHBondContact N-OD2 3.45Å; T349-D370 WeakPolarHBondContact OG1-CB 3.39Å; T349-D370 PolarHBondContact OG1-OD2 2.77Å
350G89.7Confident90.6Very high11 Ų1150.7 Ų50.711%0.11327%0.272CS..SBendtrans-120.9175.2178.500000112.2H329 S368 D370H329-G350 PolarHBondContact ND1-O 2.77Å; G350-S368 WeakPolarHBondContact CA-OG 3.13Å; G350-S368 PolarHBondContact O-OG 3.35Å; G350-D370 PolarHBondContact N-OD2 2.87Å
351V91.3Very high90.2Very high29 Ų2944.3 Ų44.318%0.17625%0.248CC..  trans-59.5139.5173.8176.90000109T311 F327 H329 N353 S368 S369T311-V351 HydrophobicContact CG2-CG1 4.05Å; F327-V351 HydrophobicContact CD1-CB 4.1Å; F327-V351 HydrophobicContact CD1-CG1 3.3Å; F327-V351 HydrophobicContact CD1-CG2 3.64Å; F327-V351 HydrophobicContact CE1-CG1 3.63Å; F327-V351 HydrophobicContact CE1-CG2 4.35Å; F327-V351 HydrophobicContact CG-CG1 4.14Å; H329-V351 PolarHBondContact ND1-N 3.07Å; V351-N353 WeakPolarHBondContact CG1-OD1 3.27Å; V351-S368 CarbonylContact O-C 3.56Å; V351-S368 WeakPolarHBondContact O-CA 3.29Å; V351-S368 WeakPolarHBondContact O-CB 2.97Å; V351-S368 PolarHBondContact O-OG 3.33Å; V351-S369 PolarHBondContact O-N 2.85Å
352I92.8Very high90Very high1 Ų142.4 Ų42.41%0.00524%0.24CC..EExtended strand (participates in β ladder)trans-95.1117.5178.3-56.1178.1000107.3T311 A325 I331 H348 L355T311-I352 VanDerWaalsContact CB-O 3.32Å; T311-I352 WeakPolarHBondContact CB-O 3.34Å; T311-I352 PolarHBondContact OG1-O 3.01Å; A325-I352 HydrophobicContact CB-CB 3.86Å; A325-I352 HydrophobicContact CB-CG2 3.55Å; I331-I352 HydrophobicContact CD1-CD1 3.89Å; I331-I352 HydrophobicContact CG1-CD1 3.26Å; H348-I352 HydrophobicContact CB-CD1 4.14Å; H348-I352 HydrophobicContact CB-CG1 4.05Å; I352-L355 HydrophobicContact CG2-CD2 4.2Å
353N92.3Very high89.9Confident32 Ų3240.8 Ų40.817%0.17123%0.23CC..EExtended strand (participates in β ladder)trans-97.1-26.5-171.7-59.7-39.1000112.6V351 G367 S369 I400V351-N353 WeakPolarHBondContact CG1-OD1 3.27Å; N353-G367 PolarHBondContact N-O 2.86Å; N353-S369 PolarHBondContact ND2-OG 2.81Å; N353-I400 WeakPolarHBondContact CB-O 3.34Å; N353-I400 PolarHBondContact ND2-O 3.32Å
354C91.6Very high90Very high14 Ų1436.2 Ų36.210%0.09521%0.213CC..EExtended strand (participates in β ladder)trans-147.8154.5-177.855.80000113.1S366 G367 H401 I403C354-S366 WeakPolarHBondContact O-CA 3.22Å; C354-G367 PolarHBondContact N-O 3.03Å; C354-G367 PolarHBondContact O-N 2.84Å; C354-G367 VanDerWaalsContact O-N 3.11Å; C354-H401 WeakPolarHBondContact CB-O 3.49Å; C354-H401 PolarHBondContact SG-O 2.94Å; C354-H401 VanDerWaalsContact SG-O 3.34Å; C354-I403 PolarHBondContact SG-N 2.93Å; C354-I403 VanDerWaalsContact SG-N 3.45Å
355L93.1Very high90Very high12 Ų1233 Ų336%0.06320%0.198CC..EExtended strand (participates in β ladder)trans-138132.5177.8-67.1175.3000109.9A312 Q314 L323 A325 I331 I352 F364 L365A312-L355 HydrophobicContact CB-CG 4.27Å; Q314-L355 PolarHBondContact OE1-O 2.71Å; L323-L355 HydrophobicContact CB-CD1 4.03Å; A325-L355 HydrophobicContact CB-CD1 3.47Å; A325-L355 VanDerWaalsContact CB-CD1 3.47Å; A325-L355 HydrophobicContact CB-CD2 4.18Å; A325-L355 HydrophobicContact CB-CG 3.75Å; I331-L355 HydrophobicContact CD1-CD2 3.77Å; I331-L355 HydrophobicContact CG1-CD2 4.21Å; I331-L355 HydrophobicContact CG2-CD1 4.17Å; I331-L355 HydrophobicContact CG2-CD2 4.08Å; I352-L355 HydrophobicContact CG2-CD2 4.2Å; L355-F364 HydrophobicContact CD2-CD2 4.41Å; L355-F364 HydrophobicContact CD2-CE2 4.42Å; L355-L365 WeakPolarHBondContact CA-O 3.29Å
356V92Very high90Very high22 Ų2232.9 Ų32.913%0.13320%0.197CC..EExtended strand (participates in β ladder)trans-141.1121.5174-167.70000113.4Q314 F364 L365 I403 L405Q314-V356 VanDerWaalsContact OE1-C 3.23Å; V356-F364 CarbonylContact O-C 3.48Å; V356-F364 WeakPolarHBondContact O-CA 3.5Å; V356-L365 PolarHBondContact N-O 3Å; V356-L365 PolarHBondContact O-N 2.85Å; V356-I403 HydrophobicContact CG2-CB 4.3Å; V356-I403 HydrophobicContact CG2-CG2 4.28Å; V356-I403 WeakPolarHBondContact CG2-O 3.4Å; V356-L405 HydrophobicContact CG1-CD1 3.53Å; V356-L405 HydrophobicContact CG1-CG 3.61Å
357F90.8Very high90Very high1 Ų127.1 Ų27.10%0.00417%0.168CC..EExtended strand (participates in β ladder)trans-68124.5169.1-86.5-73.1000112.5Q314 F315 S316 R317 L323 F364 Y378 L405Q314-F357 HydrophobicContact CB-CD2 4.44Å; Q314-F357 HydrophobicContact CG-CD2 4.07Å; F315-F357 WeakPolarHBondContact O-CD2 3.37Å; S316-F357 VanDerWaalsContact CA-CE2 3.48Å; R317-F357 HydrophobicContact CG-CB 4.49Å; R317-F357 PolarHBondContact NH2-O 3.45Å; L323-F357 HydrophobicContact CB-CE2 4.38Å; L323-F357 HydrophobicContact CD1-CD2 4.06Å; L323-F357 HydrophobicContact CD1-CE1 3.88Å; L323-F357 HydrophobicContact CD1-CE2 3.3Å; L323-F357 HydrophobicContact CD1-CZ 3.2Å; L323-F357 HydrophobicContact CG-CE2 3.69Å; L323-F357 HydrophobicContact CG-CZ 3.61Å; F357-F364 HydrophobicContact CD1-CB 3.92Å; F357-F364 HydrophobicContact CE1-CB 4.28Å; F357-F364 HydrophobicContact CE1-CD1 4.43Å; F357-F364 HydrophobicContact CG-CB 4.3Å; F357-Y378 AromaticContact CE1-CD2 3.74Å; F357-Y378 HydrophobicContact CE1-CD2 3.74Å; F357-Y378 HydrophobicContact CE1-CE2 4.13Å; F357-Y378 AromaticContact CE1-CG 3.98Å; F357-Y378 HydrophobicContact CE1-CG 3.98Å; F357-Y378 AromaticContact CZ-CD2 3.86Å; F357-Y378 HydrophobicContact CZ-CD2 3.86Å; F357-Y378 AromaticContact CZ-CE2 3.81Å; F357-Y378 HydrophobicContact CZ-CE2 3.81Å; F357-Y378 HydrophobicContact CZ-CG 4.49Å; F357-L405 WeakPolarHBondContact O-CD1 3.31Å
358L88.5Confident90.2Very high19 Ų1925.4 Ų25.410%0.09915%0.15CC..  trans-62.9160.2172.2-75.6167.6000111.6R317 D360 G361 H363 L365 L405R317-L358 VanDerWaalsContact CZ-O 3.28Å; R317-L358 PolarHBondContact NE-O 2.87Å; R317-L358 PolarHBondContact NH2-O 2.94Å; L358-D360 WeakPolarHBondContact CB-OD1 3.34Å; L358-D360 PolarHBondContact O-N 2.89Å; L358-G361 PolarHBondContact O-N 3.07Å; L358-G361 VanDerWaalsContact O-N 3.12Å; L358-H363 HydrophobicContact CB-CB 4.31Å; L358-H363 HydrophobicContact CD1-CB 3.59Å; L358-H363 HydrophobicContact CG-CB 4.45Å; L358-H363 PolarHBondContact N-O 2.89Å; L358-L365 HydrophobicContact CD2-CD1 4.13Å; L358-L365 HydrophobicContact CG-CG 4.46Å; L358-L405 HydrophobicContact CD2-CD1 4.48Å; L358-L405 HydrophobicContact CD2-CD2 3.66Å
359P84Confident90.2Very high60 Ų6027.1 Ų27.139%0.3916%0.163SC..THydrogen-bonded Turntrans-59.4-29.1-176.8-29.842000114.6R317 G361 L405 P410R317-P359 VanDerWaalsContact CZ-CA 3.48Å; P359-G361 VanDerWaalsContact C-N 3.25Å; P359-G361 PolarHBondContact O-N 3.27Å; P359-L405 HydrophobicContact CG-CD1 4.43Å; P359-P410 HydrophobicContact CB-CB 4.11Å; P359-P410 HydrophobicContact CG-CB 3.65Å
360D84.4Confident90.1Very high85 Ų8522.1 Ų22.146%0.45513%0.132SC..THydrogen-bonded Turntrans-64.3-25.7175.960.312.7000113.9L358 D362 H363L358-D360 WeakPolarHBondContact CB-OD1 3.34Å; L358-D360 PolarHBondContact O-N 2.89Å; D360-D362 PolarHBondContact O-N 2.79Å; D360-D362 PolarHBondContact OD1-N 3.04Å; D360-D362 VanDerWaalsContact OD1-N 3.08Å; D360-H363 PolarHBondContact OD1-N 3.39Å; D360-H363 VanDerWaalsContact OD1-N 3.12Å; D360-H363 IonicContact OD1-ND1 3.49Å; D360-H363 IonicContact OD2-CE1 2.77Å; D360-H363 IonicContact OD2-CG 3.56Å; D360-H363 IonicContact OD2-ND1 3.34Å; D360-H363 PolarHBondContact OD2-ND1 3.11Å
361G83.7Confident89.9Confident15 Ų1521.7 Ų21.716%0.15513%0.127CC..SBendtrans74.7-5.7-175.200000114.9L358 P359L358-G361 PolarHBondContact O-N 3.07Å; L358-G361 VanDerWaalsContact O-N 3.12Å; P359-G361 VanDerWaalsContact C-N 3.25Å; P359-G361 PolarHBondContact O-N 3.27Å
362D87.9Confident89.8Confident49 Ų4920.5 Ų20.526%0.26212%0.121SC..SBendtrans-95-18.9179.6-77.1-25.9000112.3D360 Y378 R379D360-D362 PolarHBondContact O-N 2.79Å; D360-D362 PolarHBondContact OD1-N 3.04Å; D360-D362 VanDerWaalsContact OD1-N 3.08Å; D362-Y378 WeakPolarHBondContact O-CB 3.12Å; D362-Y378 PolarHBondContact O-N 3.34Å; D362-R379 VanDerWaalsContact CG-CZ 3.47Å; D362-R379 IonicContact OD1-CZ 2.81Å; D362-R379 IonicContact OD1-NE 2.67Å; D362-R379 IonicContact OD1-NH1 3.94Å; D362-R379 PolarHBondContact OD1-NH1 3.23Å; D362-R379 IonicContact OD1-NH2 3.57Å; D362-R379 PolarHBondContact OD1-NH2 3.28Å; D362-R379 IonicContact OD2-CZ 2.99Å; D362-R379 IonicContact OD2-NH1 2.79Å; D362-R379 IonicContact OD2-NH2 2.72Å; D362-R379 PolarHBondContact OD2-NH2 3.38Å
363H91.2Very high89.7Confident50 Ų5020.5 Ų20.523%0.23112%0.12CC..EExtended strand (participates in β ladder)trans-125.1154.9179.9-57.399.4000111.9L358 D360 I375 W376 I384L358-H363 HydrophobicContact CB-CB 4.31Å; L358-H363 HydrophobicContact CD1-CB 3.59Å; L358-H363 HydrophobicContact CG-CB 4.45Å; L358-H363 PolarHBondContact N-O 2.89Å; D360-H363 PolarHBondContact OD1-N 3.39Å; D360-H363 VanDerWaalsContact OD1-N 3.12Å; D360-H363 IonicContact OD1-ND1 3.49Å; D360-H363 IonicContact OD2-CE1 2.77Å; D360-H363 IonicContact OD2-CG 3.56Å; D360-H363 IonicContact OD2-ND1 3.34Å; D360-H363 PolarHBondContact OD2-ND1 3.11Å; H363-I375 HydrophobicContact CB-CG2 4.45Å; H363-W376 VanDerWaalsContact CA-O 3.27Å; H363-W376 WeakPolarHBondContact CA-O 3.32Å; H363-I384 WeakPolarHBondContact CD2-CD1 3.28Å; H363-I384 VanDerWaalsContact NE2-CD1 3.34Å; H363-I384 WeakPolarHBondContact NE2-CD1 3.25Å
364F92.9Very high89.7Confident0 Ų020.3 Ų20.30%012%0.118CC..EExtended strand (participates in β ladder)trans-141.9154171.567.8-88.5000111.3L323 I331 F345 L355 V356 F357 W376 Y378L323-F364 HydrophobicContact CD1-CB 4.14Å; L323-F364 HydrophobicContact CD1-CD1 3.84Å; L323-F364 HydrophobicContact CD1-CD2 3.94Å; L323-F364 HydrophobicContact CD1-CE1 4.2Å; L323-F364 HydrophobicContact CD1-CE2 4.29Å; L323-F364 HydrophobicContact CD1-CG 3.7Å; L323-F364 HydrophobicContact CD1-CZ 4.4Å; L323-F364 HydrophobicContact CD2-CE1 4.47Å; I331-F364 HydrophobicContact CD1-CE2 3.85Å; I331-F364 HydrophobicContact CG2-CE2 4.19Å; I331-F364 HydrophobicContact CG2-CZ 4.39Å; F345-F364 HydrophobicContact CD1-CE1 4.16Å; F345-F364 AromaticContact CD1-CZ 3.75Å; F345-F364 HydrophobicContact CD1-CZ 3.75Å; F345-F364 AromaticContact CD2-CZ 3.83Å; F345-F364 HydrophobicContact CD2-CZ 3.83Å; F345-F364 AromaticContact CE1-CE1 3.5Å; F345-F364 HydrophobicContact CE1-CE1 3.5Å; F345-F364 AromaticContact CE1-CZ 3.57Å; F345-F364 HydrophobicContact CE1-CZ 3.57Å; F345-F364 AromaticContact CE2-CE1 3.92Å; F345-F364 HydrophobicContact CE2-CE1 3.92Å; F345-F364 AromaticContact CE2-CZ 3.66Å; F345-F364 HydrophobicContact CE2-CZ 3.66Å; F345-F364 AromaticContact CG-CZ 3.89Å; F345-F364 HydrophobicContact CG-CZ 3.89Å; F345-F364 AromaticContact CZ-CE1 3.4Å; F345-F364 HydrophobicContact CZ-CE1 3.4Å; F345-F364 AromaticContact CZ-CZ 3.55Å; F345-F364 HydrophobicContact CZ-CZ 3.55Å; L355-F364 HydrophobicContact CD2-CD2 4.41Å; L355-F364 HydrophobicContact CD2-CE2 4.42Å; V356-F364 CarbonylContact O-C 3.48Å; V356-F364 WeakPolarHBondContact O-CA 3.5Å; F357-F364 HydrophobicContact CD1-CB 3.92Å; F357-F364 HydrophobicContact CE1-CB 4.28Å; F357-F364 HydrophobicContact CE1-CD1 4.43Å; F357-F364 HydrophobicContact CG-CB 4.3Å; F364-W376 HydrophobicContact CD1-CB 3.9Å; F364-W376 HydrophobicContact CD2-CB 4.08Å; F364-W376 AromaticContact CD2-CD1 3.88Å; F364-W376 HydrophobicContact CD2-CG 4.27Å; F364-W376 HydrophobicContact CE1-CB 3.39Å; F364-W376 HydrophobicContact CE1-CG 4.18Å; F364-W376 HydrophobicContact CE2-CB 3.59Å; F364-W376 AromaticContact CE2-CD1 3.31Å; F364-W376 AromaticContact CE2-CG 3.53Å; F364-W376 HydrophobicContact CE2-CG 3.53Å; F364-W376 HydrophobicContact CG-CB 4.22Å; F364-W376 HydrophobicContact CZ-CB 3.22Å; F364-W376 AromaticContact CZ-CD1 3.8Å; F364-W376 HydrophobicContact CZ-CD2 4.34Å; F364-W376 AromaticContact CZ-CG 3.5Å; F364-W376 HydrophobicContact CZ-CG 3.5Å; F364-W376 VanDerWaalsContact CZ-CG 3.5Å; F364-W376 PolarHBondContact N-O 2.84Å; F364-W376 VanDerWaalsContact N-O 3.1Å; F364-W376 PolarHBondContact O-N 3.38Å; F364-Y378 HydrophobicContact CD1-CD2 4.22Å; F364-Y378 HydrophobicContact CE1-CD2 4.24Å
365L92.4Very high89.7Confident0 Ų020.2 Ų20.20%012%0.117CC..EExtended strand (participates in β ladder)trans-100142.8175.9-70.6167000109.9L355 V356 L358 V373 K374 I375 I403 L405 F413L355-L365 WeakPolarHBondContact CA-O 3.29Å; V356-L365 PolarHBondContact N-O 3Å; V356-L365 PolarHBondContact O-N 2.85Å; L358-L365 HydrophobicContact CD2-CD1 4.13Å; L358-L365 HydrophobicContact CG-CG 4.46Å; L365-V373 HydrophobicContact CD2-CG1 3.87Å; L365-K374 CarbonylContact C-O 3.6Å; L365-K374 WeakPolarHBondContact CA-O 3.27Å; L365-I375 HydrophobicContact CD2-CB 4.39Å; L365-I375 HydrophobicContact CD2-CD1 4.23Å; L365-I375 HydrophobicContact CD2-CG1 3.32Å; L365-I375 HydrophobicContact CG-CG1 4.48Å; L365-I403 HydrophobicContact CB-CD1 4.33Å; L365-I403 HydrophobicContact CB-CG2 4.22Å; L365-I403 HydrophobicContact CD1-CG2 3.91Å; L365-L405 HydrophobicContact CD1-CD2 4.07Å; L365-F413 HydrophobicContact CD1-CB 4.21Å; L365-F413 HydrophobicContact CD1-CD1 3.88Å; L365-F413 HydrophobicContact CD1-CD2 4.15Å; L365-F413 HydrophobicContact CD1-CE1 4.24Å; L365-F413 HydrophobicContact CD1-CG 3.83Å; L365-F413 HydrophobicContact CD2-CZ 4.46Å
366S93.2Very high89.7Confident0 Ų019.9 Ų19.90%012%0.115CC..EExtended strand (participates in β ladder)trans-128.8136.116860.40000110.8H348 C354 V373 K374 W376H348-S366 PolarHBondContact CD2-OG 3.02Å; H348-S366 PolarHBondContact NE2-OG 3.5Å; C354-S366 WeakPolarHBondContact O-CA 3.22Å; S366-V373 CarbonylContact O-C 3.59Å; S366-V373 VanDerWaalsContact O-CA 3.31Å; S366-V373 WeakPolarHBondContact O-CA 3.45Å; S366-K374 PolarHBondContact N-O 2.8Å; S366-K374 PolarHBondContact O-N 2.88Å; S366-W376 PolarHBondContact OG-NE1 2.77Å
367G91.5Very high89.8Confident0 Ų019.7 Ų19.70%011%0.114CC..EExtended strand (participates in β ladder)trans-111.9133.1175.500000110.3N353 C354N353-G367 PolarHBondContact N-O 2.86Å; C354-G367 PolarHBondContact N-O 3.03Å; C354-G367 PolarHBondContact O-N 2.84Å; C354-G367 VanDerWaalsContact O-N 3.11Å
368S92.5Very high89.7Confident0 Ų021 Ų210%012%0.12CC..EExtended strand (participates in β ladder)trans-126.2157-175.9177.80000113.1H348 G350 V351 D370 G371 S372 I400H348-S368 VanDerWaalsContact CE1-CB 3.48Å; H348-S368 WeakPolarHBondContact CE1-CB 3.16Å; H348-S368 WeakPolarHBondContact ND1-CB 3.32Å; G350-S368 WeakPolarHBondContact CA-OG 3.13Å; G350-S368 PolarHBondContact O-OG 3.35Å; V351-S368 CarbonylContact O-C 3.56Å; V351-S368 WeakPolarHBondContact O-CA 3.29Å; V351-S368 WeakPolarHBondContact O-CB 2.97Å; V351-S368 PolarHBondContact O-OG 3.33Å; S368-D370 VanDerWaalsContact CB-OD1 3.25Å; S368-D370 WeakPolarHBondContact CB-OD1 3.21Å; S368-D370 PolarHBondContact O-N 2.78Å; S368-D370 VanDerWaalsContact OG-CG 3.3Å; S368-D370 PolarHBondContact OG-N 2.93Å; S368-D370 PolarHBondContact OG-OD1 2.8Å; S368-D370 PolarHBondContact OG-OD2 2.94Å; S368-G371 PolarHBondContact O-N 3.46Å; S368-S372 PolarHBondContact N-O 2.8Å; S368-S372 VanDerWaalsContact N-O 3.17Å; S368-I400 PolarHBondContact O-N 3.14Å; S368-I400 VanDerWaalsContact O-N 3.09Å
369S89.3Confident89.6Confident48 Ų4827.7 Ų27.734%0.33614%0.143SC..THydrogen-bonded Turntrans-63.8-10.4169.3-59.70000113.9V351 N353 G371V351-S369 PolarHBondContact O-N 2.85Å; N353-S369 PolarHBondContact ND2-OG 2.81Å; S369-G371 PolarHBondContact O-N 2.81Å
370D87Confident89.8Confident17 Ų1727.5 Ų27.59%0.09114%0.144CC..THydrogen-bonded Turntrans-74.30.8167.965.321000113.5H348 T349 G350 S368 S372H348-D370 IonicContact CG-OD2 2.78Å; H348-D370 IonicContact ND1-OD1 3.68Å; H348-D370 IonicContact ND1-OD2 3.52Å; H348-D370 PolarHBondContact ND1-OD2 3.17Å; T349-D370 PolarHBondContact N-OD2 3.45Å; T349-D370 WeakPolarHBondContact OG1-CB 3.39Å; T349-D370 PolarHBondContact OG1-OD2 2.77Å; G350-D370 PolarHBondContact N-OD2 2.87Å; S368-D370 VanDerWaalsContact CB-OD1 3.25Å; S368-D370 WeakPolarHBondContact CB-OD1 3.21Å; S368-D370 PolarHBondContact O-N 2.78Å; S368-D370 VanDerWaalsContact OG-CG 3.3Å; S368-D370 PolarHBondContact OG-N 2.93Å; S368-D370 PolarHBondContact OG-OD1 2.8Å; S368-D370 PolarHBondContact OG-OD2 2.94Å; D370-S372 VanDerWaalsContact CG-OG 3.24Å; D370-S372 PolarHBondContact O-N 2.78Å; D370-S372 WeakPolarHBondContact OD1-CA 3.32Å; D370-S372 VanDerWaalsContact OD1-CB 3.23Å; D370-S372 WeakPolarHBondContact OD1-CB 3.36Å; D370-S372 PolarHBondContact OD1-N 2.8Å; D370-S372 PolarHBondContact OD1-OG 2.83Å; D370-S372 PolarHBondContact OD2-OG 2.78Å
371G85.4Confident89.9Confident1 Ų124.5 Ų24.51%0.0113%0.133CC..SBendtrans73.212.3-179.100000114.2S368 S369 T389 V398S368-G371 PolarHBondContact O-N 3.46Å; S369-G371 PolarHBondContact O-N 2.81Å; G371-T389 PolarHBondContact O-N 3.18Å; G371-V398 WeakPolarHBondContact CA-O 3.4Å
372S89.5Confident90.2Very high5 Ų530 Ų304%0.03515%0.154CC..EExtended strand (participates in β ladder)trans-102.5139.4173.5760000113.4H348 S368 D370 F387 I400H348-S372 PolarHBondContact CE1-O 2.87Å; H348-S372 PolarHBondContact CE1-OG 2.85Å; H348-S372 PolarHBondContact ND1-OG 3.32Å; H348-S372 VanDerWaalsContact ND1-OG 3.16Å; S368-S372 PolarHBondContact N-O 2.8Å; S368-S372 VanDerWaalsContact N-O 3.17Å; D370-S372 VanDerWaalsContact CG-OG 3.24Å; D370-S372 PolarHBondContact O-N 2.78Å; D370-S372 WeakPolarHBondContact OD1-CA 3.32Å; D370-S372 VanDerWaalsContact OD1-CB 3.23Å; D370-S372 WeakPolarHBondContact OD1-CB 3.36Å; D370-S372 PolarHBondContact OD1-N 2.8Å; D370-S372 PolarHBondContact OD1-OG 2.83Å; D370-S372 PolarHBondContact OD2-OG 2.78Å; S372-F387 CarbonylContact C-O 3.6Å; S372-F387 WeakPolarHBondContact CA-O 3.46Å; S372-F387 WeakPolarHBondContact CB-O 3.39Å; S372-I400 WeakPolarHBondContact O-CD1 3.24Å
373V90.8Very high90.3Very high0 Ų030 Ų300%016%0.158CC..EExtended strand (participates in β ladder)trans-102.3124163.4179.60000107.3L365 S366 S386 F387 T389 I400 I403 F413 V415L365-V373 HydrophobicContact CD2-CG1 3.87Å; S366-V373 CarbonylContact O-C 3.59Å; S366-V373 VanDerWaalsContact O-CA 3.31Å; S366-V373 WeakPolarHBondContact O-CA 3.45Å; V373-S386 WeakPolarHBondContact O-CA 3.29Å; V373-F387 HydrophobicContact CB-CB 4.42Å; V373-F387 HydrophobicContact CB-CD2 4.36Å; V373-F387 HydrophobicContact CG1-CD2 4.38Å; V373-F387 PolarHBondContact N-O 3.06Å; V373-F387 PolarHBondContact O-N 3.48Å; V373-T389 HydrophobicContact CG2-CG2 4.38Å; V373-I400 HydrophobicContact CB-CD1 4.47Å; V373-I400 HydrophobicContact CG2-CD1 3.47Å; V373-I400 VanDerWaalsContact CG2-CD1 3.47Å; V373-I400 HydrophobicContact CG2-CG1 4.34Å; V373-I403 HydrophobicContact CB-CD1 4.48Å; V373-I403 HydrophobicContact CG1-CD1 3.74Å; V373-I403 HydrophobicContact CG2-CD1 4.09Å; V373-F413 HydrophobicContact CG1-CE2 4.24Å; V373-V415 HydrophobicContact CG2-CG1 4.15Å; V373-V415 HydrophobicContact CG2-CG2 4.3Å
374K91.7Very high90.3Very high28 Ų2831.5 Ų31.512%0.12217%0.167CC..EExtended strand (participates in β ladder)trans-112.4139.1176.7-70.8179.5-175.6-730111.2G347 L365 S366 W376 N385 S386G347-K374 WeakPolarHBondContact O-CE 3.21Å; L365-K374 CarbonylContact C-O 3.6Å; L365-K374 WeakPolarHBondContact CA-O 3.27Å; S366-K374 PolarHBondContact N-O 2.8Å; S366-K374 PolarHBondContact O-N 2.88Å; K374-W376 HydrophobicContact CB-CZ2 4.19Å; K374-W376 HydrophobicContact CD-CH2 4.34Å; K374-W376 HydrophobicContact CD-CZ2 3.6Å; K374-N385 WeakPolarHBondContact CA-O 3.22Å; K374-S386 WeakPolarHBondContact CG-OG 2.93Å; K374-S386 PolarHBondContact NZ-OG 3.2Å
375I92.6Very high90Very high13 Ų1334.9 Ų34.97%0.06718%0.184CC..EExtended strand (participates in β ladder)trans-96.5126167.1-65.5171.3000107.8H363 L365 C383 I384 N385 F387H363-I375 HydrophobicContact CB-CG2 4.45Å; L365-I375 HydrophobicContact CD2-CB 4.39Å; L365-I375 HydrophobicContact CD2-CD1 4.23Å; L365-I375 HydrophobicContact CD2-CG1 3.32Å; L365-I375 HydrophobicContact CG-CG1 4.48Å; I375-C383 CarbonylContact O-C 3.59Å; I375-I384 HydrophobicContact CG2-CB 4.29Å; I375-I384 HydrophobicContact CG2-CD1 4.26Å; I375-I384 PolarHBondContact O-N 3.39Å; I375-N385 HydrophobicContact CB-CB 4.28Å; I375-N385 HydrophobicContact CD1-CB 4.15Å; I375-N385 PolarHBondContact N-O 3Å; I375-N385 PolarHBondContact O-N 3.1Å; I375-F387 HydrophobicContact CD1-CE2 3.5Å; I375-F387 HydrophobicContact CD1-CZ 3.79Å; I375-F387 HydrophobicContact CG1-CE2 3.92Å
376W93.1Very high89.8Confident4 Ų437.7 Ų37.72%0.01520%0.204CC..EExtended strand (participates in β ladder)trans-113.9142178.9-61.291.5000111.1F345 I346 H363 F364 S366 K374 E382 C383F345-W376 HydrophobicContact CB-CD2 4.21Å; F345-W376 HydrophobicContact CB-CE3 3.86Å; F345-W376 HydrophobicContact CB-CH2 4.14Å; F345-W376 HydrophobicContact CB-CZ2 4.47Å; F345-W376 HydrophobicContact CB-CZ3 3.82Å; F345-W376 HydrophobicContact CD1-CB 4.35Å; F345-W376 HydrophobicContact CD1-CD2 4.16Å; F345-W376 AromaticContact CD1-CE3 3.71Å; F345-W376 HydrophobicContact CD1-CE3 3.71Å; F345-W376 HydrophobicContact CD1-CG 4.45Å; F345-W376 HydrophobicContact CD1-CZ3 4.37Å; F345-W376 HydrophobicContact CE1-CB 4.46Å; F345-W376 HydrophobicContact CG-CD2 4.5Å; F345-W376 HydrophobicContact CG-CE3 4.22Å; I346-W376 WeakPolarHBondContact O-CH2 3.45Å; H363-W376 VanDerWaalsContact CA-O 3.27Å; H363-W376 WeakPolarHBondContact CA-O 3.32Å; F364-W376 HydrophobicContact CD1-CB 3.9Å; F364-W376 HydrophobicContact CD2-CB 4.08Å; F364-W376 AromaticContact CD2-CD1 3.88Å; F364-W376 HydrophobicContact CD2-CG 4.27Å; F364-W376 HydrophobicContact CE1-CB 3.39Å; F364-W376 HydrophobicContact CE1-CG 4.18Å; F364-W376 HydrophobicContact CE2-CB 3.59Å; F364-W376 AromaticContact CE2-CD1 3.31Å; F364-W376 AromaticContact CE2-CG 3.53Å; F364-W376 HydrophobicContact CE2-CG 3.53Å; F364-W376 HydrophobicContact CG-CB 4.22Å; F364-W376 HydrophobicContact CZ-CB 3.22Å; F364-W376 AromaticContact CZ-CD1 3.8Å; F364-W376 HydrophobicContact CZ-CD2 4.34Å; F364-W376 AromaticContact CZ-CG 3.5Å; F364-W376 HydrophobicContact CZ-CG 3.5Å; F364-W376 VanDerWaalsContact CZ-CG 3.5Å; F364-W376 PolarHBondContact N-O 2.84Å; F364-W376 VanDerWaalsContact N-O 3.1Å; F364-W376 PolarHBondContact O-N 3.38Å; S366-W376 PolarHBondContact OG-NE1 2.77Å; K374-W376 HydrophobicContact CB-CZ2 4.19Å; K374-W376 HydrophobicContact CD-CH2 4.34Å; K374-W376 HydrophobicContact CD-CZ2 3.6Å; W376-E382 WeakPolarHBondContact CA-O 3.34Å; W376-C383 HydrophobicContact CD2-CB 4.32Å; W376-C383 HydrophobicContact CE3-CB 3.8Å; W376-C383 HydrophobicContact CH2-CB 3.9Å; W376-C383 HydrophobicContact CZ2-CB 4.41Å; W376-C383 HydrophobicContact CZ3-CB 3.58Å
377S92.4Very high89.4Confident18 Ų1838.9 Ų38.913%0.12621%0.209CC..EExtended strand (participates in β ladder)trans-79.4116.9163-174.60000109.5R379 S380 G381 E382S377-R379 PolarHBondContact O-N 2.79Å; S377-S380 WeakPolarHBondContact CB-OG 3.33Å; S377-S380 PolarHBondContact OG-N 2.95Å; S377-S380 PolarHBondContact OG-OG 3.44Å; S377-G381 PolarHBondContact O-N 2.91Å; S377-E382 PolarHBondContact N-O 3.34Å
378Y89.6Confident88.8Confident30 Ų3045 Ų4512%0.11824%0.236CC..THydrogen-bonded Turntrans-60.3-35.5176.4-175.6-113.4000111.7N321 L323 T333 R343 F345 F357 D362 F364N321-Y378 WeakPolarHBondContact CB-OH 3.41Å; N321-Y378 PolarHBondContact ND2-OH 3.45Å; L323-Y378 HydrophobicContact CD2-CD2 4.32Å; L323-Y378 HydrophobicContact CD2-CE2 4.01Å; L323-Y378 HydrophobicContact CG-CE2 4.37Å; T333-Y378 HydrophobicContact CG2-CE2 4.05Å; R343-Y378 PolarHBondContact NH1-O 2.81Å; F345-Y378 HydrophobicContact CZ-CD2 4.45Å; F357-Y378 AromaticContact CE1-CD2 3.74Å; F357-Y378 HydrophobicContact CE1-CD2 3.74Å; F357-Y378 HydrophobicContact CE1-CE2 4.13Å; F357-Y378 AromaticContact CE1-CG 3.98Å; F357-Y378 HydrophobicContact CE1-CG 3.98Å; F357-Y378 AromaticContact CZ-CD2 3.86Å; F357-Y378 HydrophobicContact CZ-CD2 3.86Å; F357-Y378 AromaticContact CZ-CE2 3.81Å; F357-Y378 HydrophobicContact CZ-CE2 3.81Å; F357-Y378 HydrophobicContact CZ-CG 4.49Å; D362-Y378 WeakPolarHBondContact O-CB 3.12Å; D362-Y378 PolarHBondContact O-N 3.34Å; F364-Y378 HydrophobicContact CD1-CD2 4.22Å; F364-Y378 HydrophobicContact CE1-CD2 4.24Å
379R87Confident87.5Confident158 Ų15845.8 Ų45.860%0.59624%0.241SC*.THydrogen-bonded Turntrans-90.4-23.1-177.1-75.8-157.5-67.2-110.5-5.3116R343 D362 S377R343-R379 PolarHBondContact NH1-O 2.83Å; R343-R379 PolarHBondContact NH2-O 2.69Å; D362-R379 VanDerWaalsContact CG-CZ 3.47Å; D362-R379 IonicContact OD1-CZ 2.81Å; D362-R379 IonicContact OD1-NE 2.67Å; D362-R379 IonicContact OD1-NH1 3.94Å; D362-R379 PolarHBondContact OD1-NH1 3.23Å; D362-R379 IonicContact OD1-NH2 3.57Å; D362-R379 PolarHBondContact OD1-NH2 3.28Å; D362-R379 IonicContact OD2-CZ 2.99Å; D362-R379 IonicContact OD2-NH1 2.79Å; D362-R379 IonicContact OD2-NH2 2.72Å; D362-R379 PolarHBondContact OD2-NH2 3.38Å; S377-R379 PolarHBondContact O-N 2.79Å
380S87.9Confident86.1Confident57 Ų5748.5 Ų48.540%0.39926%0.255SS..THydrogen-bonded Turntrans-95.9-27.2170.376.90000113.6S377 E382S377-S380 WeakPolarHBondContact CB-OG 3.33Å; S377-S380 PolarHBondContact OG-N 2.95Å; S377-S380 PolarHBondContact OG-OG 3.44Å; S380-E382 VanDerWaalsContact C-N 3.27Å; S380-E382 WeakPolarHBondContact CB-OE2 3.41Å; S380-E382 WeakPolarHBondContact OG-CB 3.37Å; S380-E382 WeakPolarHBondContact OG-CG 3.22Å; S380-E382 PolarHBondContact OG-N 3.23Å; S380-E382 PolarHBondContact OG-OE2 3.03Å
381G86.6Confident84.6Confident22 Ų2248.4 Ų48.423%0.22726%0.256CS..  trans86.5-2.3-170.600000113.5F345 S377F345-G381 WeakPolarHBondContact CD1-O 3.28Å; S377-G381 PolarHBondContact O-N 2.91Å
382E90Very high82.8Confident130 Ų13053.9 Ų53.961%0.60729%0.294SS*.  trans-92.9148.1-172.5-59.9166.3149.100111.8W376 S377 S380 I384W376-E382 WeakPolarHBondContact CA-O 3.34Å; S377-E382 PolarHBondContact N-O 3.34Å; S380-E382 VanDerWaalsContact C-N 3.27Å; S380-E382 WeakPolarHBondContact CB-OE2 3.41Å; S380-E382 WeakPolarHBondContact OG-CB 3.37Å; S380-E382 WeakPolarHBondContact OG-CG 3.22Å; S380-E382 PolarHBondContact OG-N 3.23Å; S380-E382 PolarHBondContact OG-OE2 3.03Å; E382-I384 PolarHBondContact O-N 3.32Å
383C90.5Very high80.7Confident49 Ų4959.6 Ų59.633%0.33132%0.323SS..EExtended strand (participates in β ladder)trans-78114.1168.4179.40000108.1I375 W376 N385I375-C383 CarbonylContact O-C 3.59Å; W376-C383 HydrophobicContact CD2-CB 4.32Å; W376-C383 HydrophobicContact CE3-CB 3.8Å; W376-C383 HydrophobicContact CH2-CB 3.9Å; W376-C383 HydrophobicContact CZ2-CB 4.41Å; W376-C383 HydrophobicContact CZ3-CB 3.58Å; C383-N385 PolarHBondContact SG-O 2.86Å
384I89.7Confident78.8Confident82 Ų8265.2 Ų65.242%0.42135%0.353SS..EExtended strand (participates in β ladder)trans-78-53.6178.9-65163.8000109.5H363 I375 E382H363-I384 WeakPolarHBondContact CD2-CD1 3.28Å; H363-I384 VanDerWaalsContact NE2-CD1 3.34Å; H363-I384 WeakPolarHBondContact NE2-CD1 3.25Å; I375-I384 HydrophobicContact CG2-CB 4.29Å; I375-I384 HydrophobicContact CG2-CD1 4.26Å; I375-I384 PolarHBondContact O-N 3.39Å; E382-I384 PolarHBondContact O-N 3.32Å
385N86.6Confident76.9Confident70 Ų7067.2 Ų67.237%0.37438%0.381SS..EExtended strand (participates in β ladder)trans-134.9148.8-176.6-77.9-11.3000110.4K374 I375 C383 F387K374-N385 WeakPolarHBondContact CA-O 3.22Å; I375-N385 HydrophobicContact CB-CB 4.28Å; I375-N385 HydrophobicContact CD1-CB 4.15Å; I375-N385 PolarHBondContact N-O 3Å; I375-N385 PolarHBondContact O-N 3.1Å; C383-N385 PolarHBondContact SG-O 2.86Å; N385-F387 HydrophobicContact CB-CE1 4.02Å; N385-F387 HydrophobicContact CB-CE2 4.21Å; N385-F387 HydrophobicContact CB-CZ 3.62Å
386S88.1Confident75.5Confident59 Ų5975.3 Ų75.341%0.41341%0.411SS..EExtended strand (participates in β ladder)trans-131.9122.6173.8-166.90000108.4V373 K374V373-S386 WeakPolarHBondContact O-CA 3.29Å; K374-S386 WeakPolarHBondContact CG-OG 2.93Å; K374-S386 PolarHBondContact NZ-OG 3.2Å
387F84.6Confident74.3Confident25 Ų2580.7 Ų80.711%0.1144%0.436CS..EExtended strand (participates in β ladder)trans-107.6143175.7-47.1-60.4000108.6S372 V373 I375 N385 F413 A427 Q428 G429S372-F387 CarbonylContact C-O 3.6Å; S372-F387 WeakPolarHBondContact CA-O 3.46Å; S372-F387 WeakPolarHBondContact CB-O 3.39Å; V373-F387 HydrophobicContact CB-CB 4.42Å; V373-F387 HydrophobicContact CB-CD2 4.36Å; V373-F387 HydrophobicContact CG1-CD2 4.38Å; V373-F387 PolarHBondContact N-O 3.06Å; V373-F387 PolarHBondContact O-N 3.48Å; I375-F387 HydrophobicContact CD1-CE2 3.5Å; I375-F387 HydrophobicContact CD1-CZ 3.79Å; I375-F387 HydrophobicContact CG1-CE2 3.92Å; N385-F387 HydrophobicContact CB-CE1 4.02Å; N385-F387 HydrophobicContact CB-CE2 4.21Å; N385-F387 HydrophobicContact CB-CZ 3.62Å; F387-F413 HydrophobicContact CD2-CZ 4.49Å; F387-A427 VanDerWaalsContact CZ-O 3.25Å; F387-A427 WeakPolarHBondContact CZ-O 3.32Å; F387-Q428 VanDerWaalsContact CE1-O 3.31Å; F387-Q428 WeakPolarHBondContact CE1-O 3.28Å; F387-G429 VanDerWaalsContact CE1-N 3.32Å
388K78.9Confident73.7Confident130 Ų13080.4 Ų80.457%0.56543%0.433SS*.EExtended strand (participates in β ladder)trans-113.1127.1170.6-72.9-168170.9-160.60108.6V390 E397K388-V390 PolarHBondContact O-N 3.48Å; K388-E397 IonicContact NZ-OE1 3.93Å; K388-E397 PolarHBondContact NZ-OE1 3.02Å
389T67Low73.4Confident16 Ų1680.6 Ų80.610%0.09844%0.439CS..  trans-89.1104.7175.765.40000107.9G371 V373 I400 V415 M425G371-T389 PolarHBondContact O-N 3.18Å; V373-T389 HydrophobicContact CG2-CG2 4.38Å; T389-I400 HydrophobicContact CG2-CD1 4.3Å; T389-I400 HydrophobicContact CG2-CG1 4.49Å; T389-V415 HydrophobicContact CG2-CG1 4.24Å; T389-M425 HydrophobicContact CG2-CE 3.29Å; T389-M425 HydrophobicContact CG2-SD 3.95Å
390V58.9Low73.3Confident105 Ų10573.1 Ų73.164%0.63641%0.41SS*.BIsolated β-bridgetrans-89118.4174.4-174.50000107.7K388 S392K388-V390 PolarHBondContact O-N 3.48Å; V390-S392 PolarHBondContact O-N 2.76Å
391S55.5Low73.2Confident14 Ų1472.9 Ų72.910%0.09840%0.403CS..  trans-66118.3167.6173.10000108.5L393 L394 G395 V398S391-L393 PolarHBondContact O-N 2.9Å; S391-L394 PolarHBondContact O-N 3.17Å; S391-G395 PolarHBondContact O-N 3.24Å; S391-V398 VanDerWaalsContact CB-CG2 3.45Å
392S48Very low73.2Confident117 Ų11772.3 Ų72.382%0.81840%0.395SS*.THydrogen-bonded Turntrans-58.9-18.3-177.460.60000113.4V390V390-S392 PolarHBondContact O-N 2.76Å
393L45.2Very low73.2Confident124 Ų12466.4 Ų66.465%0.64937%0.368SS*.THydrogen-bonded Turntrans-94-24.4-172.5-68.7166.4000114.2S391S391-L393 PolarHBondContact O-N 2.9Å
394L50.5Low73Confident119 Ų11965.9 Ų65.962%0.62336%0.361SS*.THydrogen-bonded Turntrans-122.5-13.2-169.8-72.6166.9000114.4S391 R396S391-L394 PolarHBondContact O-N 3.17Å; L394-R396 HydrophobicContact CB-CB 4.17Å; L394-R396 HydrophobicContact CB-CG 4.36Å; L394-R396 PolarHBondContact O-N 3.36Å
395G53.1Low72.9Confident69 Ų6963.2 Ų63.271%0.71135%0.348SS*.SBendtrans56.519.1-172.300000112.9S391S391-G395 PolarHBondContact O-N 3.24Å
396R61.6Low72.8Confident184 Ų18460.9 Ų60.969%0.69433%0.334SS*.SBendtrans-108.7143.2179.5-71.8-178.1-179.7-173.2-0.1109L394 V398L394-R396 HydrophobicContact CB-CB 4.17Å; L394-R396 HydrophobicContact CB-CG 4.36Å; L394-R396 PolarHBondContact O-N 3.36Å; R396-V398 PolarHBondContact O-N 3.36Å
397E68.8Low72.1Confident117 Ų11761.9 Ų61.955%0.54734%0.34SS..BIsolated β-bridgetrans-65.9124.1169.5-63.4-179.1152.900107.9K388K388-E397 IonicContact NZ-OE1 3.93Å; K388-E397 PolarHBondContact NZ-OE1 3.02Å
398V78.8Confident71.6Confident11 Ų1166.5 Ų66.57%0.06736%0.361CS..  trans-104.7131.5-177.8-179.50000108.3G371 S391 R396 I400 R418G371-V398 WeakPolarHBondContact CA-O 3.4Å; S391-V398 VanDerWaalsContact CB-CG2 3.45Å; R396-V398 PolarHBondContact O-N 3.36Å; V398-I400 PolarHBondContact O-N 3.45Å; V398-R418 VanDerWaalsContact CG1-C 3.46Å; V398-R418 HydrophobicContact CG1-CB 4.15Å; V398-R418 WeakPolarHBondContact CG1-O 3.15Å
399P83.8Confident71.7Confident35 Ų3564.4 Ų64.423%0.22736%0.357CS..  trans-64.3136.6-179.726.5-33.1000110.7S417 R418P399-S417 WeakPolarHBondContact O-CA 3.23Å; P399-R418 HydrophobicContact CG-CB 3.66Å; P399-R418 PolarHBondContact O-N 3.4Å
400I86.3Confident72.1Confident0 Ų066.9 Ų66.90%037%0.373CS..EExtended strand (participates in β ladder)trans-90123.2177-64.8147.6000108.2N353 S368 S372 V373 T389 V398 I403 V415N353-I400 WeakPolarHBondContact CB-O 3.34Å; N353-I400 PolarHBondContact ND2-O 3.32Å; S368-I400 PolarHBondContact O-N 3.14Å; S368-I400 VanDerWaalsContact O-N 3.09Å; S372-I400 WeakPolarHBondContact O-CD1 3.24Å; V373-I400 HydrophobicContact CB-CD1 4.47Å; V373-I400 HydrophobicContact CG2-CD1 3.47Å; V373-I400 VanDerWaalsContact CG2-CD1 3.47Å; V373-I400 HydrophobicContact CG2-CG1 4.34Å; T389-I400 HydrophobicContact CG2-CD1 4.3Å; T389-I400 HydrophobicContact CG2-CG1 4.49Å; V398-I400 PolarHBondContact O-N 3.45Å; I400-I403 HydrophobicContact CG2-CD1 4.42Å; I400-I403 HydrophobicContact CG2-CG1 4.1Å; I400-V415 HydrophobicContact CG1-CG1 4.15Å; I400-V415 HydrophobicContact CG2-CG1 3.82Å
401H85.9Confident73.2Confident53 Ų5367 Ų6725%0.24537%0.37CS..EExtended strand (participates in β ladder)trans-93.7-48.2179.6-81.3-69.9000111.9C354 G416C354-H401 WeakPolarHBondContact CB-O 3.49Å; C354-H401 PolarHBondContact SG-O 2.94Å; C354-H401 VanDerWaalsContact SG-O 3.34Å; H401-G416 PolarHBondContact N-O 2.9Å
402S86.6Confident74.7Confident9 Ų968.8 Ų68.86%0.06338%0.377CS..EExtended strand (participates in β ladder)trans-134143.1-171.655.90000111.6G416 C448S402-G416 PolarHBondContact N-O 2.9Å; S402-G416 PolarHBondContact O-N 3.18Å; S402-C448 PolarHBondContact OG-SG 2.78Å
403I87.9Confident76.6Confident7 Ų763.4 Ų63.44%0.03634%0.338CS..EExtended strand (participates in β ladder)trans-126.6133.2170-66.1169.9000106.1C354 V356 L365 V373 I400 F413 L414C354-I403 PolarHBondContact SG-N 2.93Å; C354-I403 VanDerWaalsContact SG-N 3.45Å; V356-I403 HydrophobicContact CG2-CB 4.3Å; V356-I403 HydrophobicContact CG2-CG2 4.28Å; V356-I403 WeakPolarHBondContact CG2-O 3.4Å; L365-I403 HydrophobicContact CB-CD1 4.33Å; L365-I403 HydrophobicContact CB-CG2 4.22Å; L365-I403 HydrophobicContact CD1-CG2 3.91Å; V373-I403 HydrophobicContact CB-CD1 4.48Å; V373-I403 HydrophobicContact CG1-CD1 3.74Å; V373-I403 HydrophobicContact CG2-CD1 4.09Å; I400-I403 HydrophobicContact CG2-CD1 4.42Å; I400-I403 HydrophobicContact CG2-CG1 4.1Å; I403-F413 HydrophobicContact CG2-CB 4.45Å; I403-F413 HydrophobicContact CG2-CD2 4.18Å; I403-L414 CarbonylContact C-O 3.57Å; I403-L414 VanDerWaalsContact CA-O 3.29Å; I403-L414 WeakPolarHBondContact CA-O 3.44Å
404I87.7Confident78.7Confident37 Ų3757.5 Ų57.519%0.1931%0.307CS..EExtended strand (participates in β ladder)trans-137.3132-178.8-56.6170.9000109.2F413 L414 C448 L450I404-F413 CarbonylContact O-C 3.6Å; I404-F413 VanDerWaalsContact O-CA 3.3Å; I404-F413 WeakPolarHBondContact O-CA 3.5Å; I404-L414 HydrophobicContact CB-CB 4.29Å; I404-L414 HydrophobicContact CD1-CD2 4.49Å; I404-L414 PolarHBondContact N-O 2.86Å; I404-L414 PolarHBondContact O-N 3.31Å; I404-C448 WeakPolarHBondContact CD1-O 3.42Å; I404-L450 HydrophobicContact CG2-CB 4.15Å
405L86.7Confident80.5Confident27 Ų2752 Ų5214%0.14128%0.279CS..EExtended strand (participates in β ladder)trans-82.2143.5176.4-63.2174.5000110.8V356 F357 L358 P359 L365 F413V356-L405 HydrophobicContact CG1-CD1 3.53Å; V356-L405 HydrophobicContact CG1-CG 3.61Å; F357-L405 WeakPolarHBondContact O-CD1 3.31Å; L358-L405 HydrophobicContact CD2-CD1 4.48Å; L358-L405 HydrophobicContact CD2-CD2 3.66Å; P359-L405 HydrophobicContact CG-CD1 4.43Å; L365-L405 HydrophobicContact CD1-CD2 4.07Å; L405-F413 HydrophobicContact CD2-CB 3.92Å
406F84.5Confident82Confident20 Ų2048.8 Ų48.89%0.08825%0.246CC..  trans-73.6131.5170.6-82.7-96.2000110.4Q408 H412 L414 I424 L450 V471F406-Q408 VanDerWaalsContact C-N 3.29Å; F406-Q408 PolarHBondContact O-N 2.56Å; F406-H412 HydrophobicContact CD2-CB 4.09Å; F406-H412 PolarHBondContact N-O 3.46Å; F406-L414 HydrophobicContact CE2-CB 3.96Å; F406-I424 HydrophobicContact CE1-CD1 4.36Å; F406-I424 HydrophobicContact CE2-CD1 3.98Å; F406-I424 HydrophobicContact CE2-CG1 3.77Å; F406-I424 HydrophobicContact CE2-CG2 4.09Å; F406-I424 HydrophobicContact CZ-CD1 3.5Å; F406-I424 VanDerWaalsContact CZ-CD1 3.5Å; F406-I424 HydrophobicContact CZ-CG1 3.75Å; F406-L450 HydrophobicContact CD1-CD1 4.34Å; F406-L450 HydrophobicContact CD1-CD2 3.86Å; F406-L450 HydrophobicContact CE1-CD1 3.66Å; F406-L450 HydrophobicContact CE1-CD2 4.04Å; F406-L450 HydrophobicContact CG-CD2 4.3Å; F406-L450 HydrophobicContact CZ-CD1 3.9Å; F406-V471 HydrophobicContact CE1-CG2 4.33Å
407P74.5Confident83.1Confident81 Ų8140.6 Ų40.653%0.52622%0.217SC..SBendtrans-62.9-34.5178.3-24.932.4000113.5L450P407-L450 HydrophobicContact CG-CD2 4.12Å
408Q73.9Confident83.6Confident121 Ų12140.6 Ų40.657%0.56521%0.212SC*.SBendtrans-87.3-38-174.6-61.6-173.413.300112.4F406 R453F406-Q408 VanDerWaalsContact C-N 3.29Å; F406-Q408 PolarHBondContact O-N 2.56Å; Q408-R453 VanDerWaalsContact CD-O 3.26Å; Q408-R453 WeakPolarHBondContact CG-O 3.22Å; Q408-R453 PolarHBondContact NE2-O 3.43Å
409D79.9Confident83.8Confident87 Ų8740.4 Ų40.447%0.46521%0.211SC..  trans-120.1109.2-173.6-68.7-27.3000110.9D411 H412D409-D411 PolarHBondContact O-N 3.2Å; D409-H412 HydrophobicContact CB-CB 4.45Å; D409-H412 PolarHBondContact O-N 3.16Å; D409-H412 IonicContact OD2-ND1 3.56Å
410P77.1Confident83.8Confident68 Ų6839.9 Ų39.944%0.44221%0.206SC..THydrogen-bonded Turntrans-68.4-21.6-17629.3-36.6000113.4P359P359-P410 HydrophobicContact CB-CB 4.11Å; P359-P410 HydrophobicContact CG-CB 3.65Å
411D81.3Confident83.7Confident106 Ų10641.3 Ų41.357%0.56722%0.215SC*.THydrogen-bonded Turntrans-83.4-15-175-68.1-23000113.3D409 N426 A427D409-D411 PolarHBondContact O-N 3.2Å; D411-N426 CarbonylContact O-C 3.56Å; D411-N426 VanDerWaalsContact O-CA 3.27Å; D411-N426 WeakPolarHBondContact O-CA 3.34Å; D411-A427 PolarHBondContact O-N 2.85Å
412H86.3Confident83.7Confident53 Ų5338.8 Ų38.825%0.24520%0.203CC..EExtended strand (participates in β ladder)trans-108137.1-177.6-64.1104.3000111.3F406 D409 I424 M425F406-H412 HydrophobicContact CD2-CB 4.09Å; F406-H412 PolarHBondContact N-O 3.46Å; D409-H412 HydrophobicContact CB-CB 4.45Å; D409-H412 PolarHBondContact O-N 3.16Å; D409-H412 IonicContact OD2-ND1 3.56Å; H412-I424 HydrophobicContact CB-CG2 4.03Å; H412-M425 WeakPolarHBondContact CA-O 3.19Å
413F89Confident83.7Confident3 Ų339 Ų391%0.01321%0.206CC..EExtended strand (participates in β ladder)trans-136.9142174.458.2-91.2000110.9L365 V373 F387 I403 I404 L405 V415 I424 M425 N426L365-F413 HydrophobicContact CD1-CB 4.21Å; L365-F413 HydrophobicContact CD1-CD1 3.88Å; L365-F413 HydrophobicContact CD1-CD2 4.15Å; L365-F413 HydrophobicContact CD1-CE1 4.24Å; L365-F413 HydrophobicContact CD1-CG 3.83Å; L365-F413 HydrophobicContact CD2-CZ 4.46Å; V373-F413 HydrophobicContact CG1-CE2 4.24Å; F387-F413 HydrophobicContact CD2-CZ 4.49Å; I403-F413 HydrophobicContact CG2-CB 4.45Å; I403-F413 HydrophobicContact CG2-CD2 4.18Å; I404-F413 CarbonylContact O-C 3.6Å; I404-F413 VanDerWaalsContact O-CA 3.3Å; I404-F413 WeakPolarHBondContact O-CA 3.5Å; L405-F413 HydrophobicContact CD2-CB 3.92Å; F413-V415 HydrophobicContact CD2-CG2 3.49Å; F413-V415 VanDerWaalsContact CD2-CG2 3.49Å; F413-V415 HydrophobicContact CE2-CG2 3.46Å; F413-V415 VanDerWaalsContact CE2-CG2 3.46Å; F413-I424 WeakPolarHBondContact O-CA 3.48Å; F413-M425 HydrophobicContact CD2-CB 4.2Å; F413-M425 HydrophobicContact CE1-CB 4.37Å; F413-M425 HydrophobicContact CE2-CB 3.64Å; F413-M425 HydrophobicContact CE2-CG 4.47Å; F413-M425 HydrophobicContact CZ-CB 3.73Å; F413-M425 PolarHBondContact N-O 3.17Å; F413-M425 PolarHBondContact O-N 3Å; F413-N426 VanDerWaalsContact CE1-C 3.46Å; F413-N426 WeakPolarHBondContact CE1-O 3.17Å
414L88.5Confident83.7Confident0 Ų039.1 Ų39.10%021%0.206CC..EExtended strand (participates in β ladder)trans-83.2132.3174.3-16971.4000109I403 I404 F406 V422 I424 C448 I457I403-L414 CarbonylContact C-O 3.57Å; I403-L414 VanDerWaalsContact CA-O 3.29Å; I403-L414 WeakPolarHBondContact CA-O 3.44Å; I404-L414 HydrophobicContact CB-CB 4.29Å; I404-L414 HydrophobicContact CD1-CD2 4.49Å; I404-L414 PolarHBondContact N-O 2.86Å; I404-L414 PolarHBondContact O-N 3.31Å; F406-L414 HydrophobicContact CE2-CB 3.96Å; L414-V422 HydrophobicContact CD1-CG1 3.36Å; L414-V422 HydrophobicContact CD2-CG1 4Å; L414-V422 HydrophobicContact CG-CG1 3.51Å; L414-I424 HydrophobicContact CD1-CG1 3.72Å; L414-C448 HydrophobicContact CD2-CB 4.44Å; L414-I457 HydrophobicContact CD1-CD1 3.69Å; L414-I457 HydrophobicContact CD1-CG1 4.3Å; L414-I457 HydrophobicContact CD1-CG2 4.48Å; L414-I457 HydrophobicContact CD2-CD1 4.47Å; L414-I457 HydrophobicContact CD2-CG1 4.19Å; L414-I457 HydrophobicContact CD2-CG2 3.69Å
415V87.7Confident83.7Confident3 Ų337.9 Ų37.92%0.01820%0.2CC..EExtended strand (participates in β ladder)trans-117.2112.7174.9-175.60000108.9V373 T389 I400 F413 V422 A423 M425V373-V415 HydrophobicContact CG2-CG1 4.15Å; V373-V415 HydrophobicContact CG2-CG2 4.3Å; T389-V415 HydrophobicContact CG2-CG1 4.24Å; I400-V415 HydrophobicContact CG1-CG1 4.15Å; I400-V415 HydrophobicContact CG2-CG1 3.82Å; F413-V415 HydrophobicContact CD2-CG2 3.49Å; F413-V415 VanDerWaalsContact CD2-CG2 3.49Å; F413-V415 HydrophobicContact CE2-CG2 3.46Å; F413-V415 VanDerWaalsContact CE2-CG2 3.46Å; V415-V422 VanDerWaalsContact O-CG1 3.26Å; V415-V422 WeakPolarHBondContact O-CG1 3.25Å; V415-A423 PolarHBondContact N-O 2.54Å; V415-A423 PolarHBondContact O-N 3.32Å; V415-A423 VanDerWaalsContact O-N 3.13Å; V415-M425 HydrophobicContact CB-CE 4.34Å; V415-M425 HydrophobicContact CB-SD 4.48Å; V415-M425 HydrophobicContact CG2-CB 4.4Å; V415-M425 HydrophobicContact CG2-CE 4.39Å; V415-M425 HydrophobicContact CG2-CG 4.08Å; V415-M425 HydrophobicContact CG2-SD 3.9Å
416G85.2Confident83.6Confident2 Ų237.6 Ų37.62%0.02120%0.198CC..EExtended strand (participates in β ladder)trans-87.1115.9169.600000110H401 S402H401-G416 PolarHBondContact N-O 2.9Å; S402-G416 PolarHBondContact N-O 2.9Å; S402-G416 PolarHBondContact O-N 3.18Å
417S84.1Confident83.5Confident12 Ų1238.6 Ų38.68%0.08421%0.21CC..EExtended strand (participates in β ladder)trans-104.7157.617368.50000109.5P399 S419 T421P399-S417 WeakPolarHBondContact O-CA 3.23Å; S417-S419 PolarHBondContact O-N 3.18Å; S417-S419 PolarHBondContact OG-OG 3.01Å; S417-T421 PolarHBondContact OG-O 3.39Å
418R80.8Confident83.8Confident118 Ų11841.4 Ų41.445%0.44522%0.216SC..SBendtrans-72.261.5170.1-159.3177.4-178.3156.23.5111.3V398 P399 D444 E462V398-R418 VanDerWaalsContact CG1-C 3.46Å; V398-R418 HydrophobicContact CG1-CB 4.15Å; V398-R418 WeakPolarHBondContact CG1-O 3.15Å; P399-R418 HydrophobicContact CG-CB 3.66Å; P399-R418 PolarHBondContact O-N 3.4Å; R418-D444 HydrophobicContact CG-CB 4.3Å; R418-E462 IonicContact CZ-OE1 3.99Å; R418-E462 IonicContact NE-OE1 3.35Å; R418-E462 PolarHBondContact NE-OE1 2.84Å; R418-E462 IonicContact NH2-OE1 3.17Å; R418-E462 PolarHBondContact NH2-OE1 2.78Å
419S82.9Confident84Confident6 Ų636.8 Ų36.84%0.04220%0.201CC..SBendtrans-141.1172.8173.271.80000108.1S417 T421 I445S417-S419 PolarHBondContact O-N 3.18Å; S417-S419 PolarHBondContact OG-OG 3.01Å; S419-T421 PolarHBondContact O-N 3.45Å; S419-T421 PolarHBondContact OG-N 3.33Å; S419-T421 VanDerWaalsContact OG-N 3.14Å; S419-T421 PolarHBondContact OG-O 3.27Å; S419-T421 PolarHBondContact OG-OG1 3.16Å; S419-I445 WeakPolarHBondContact O-CB 3.41Å; S419-I445 WeakPolarHBondContact O-CG1 3.22Å; S419-I445 PolarHBondContact O-N 3.46Å
420N83.3Confident84.2Confident25 Ų2538 Ų3813%0.13420%0.204CC..SBendtrans-71.310.5170.264.7-12.3000114.2T436 N437 K439 G443N420-T436 WeakPolarHBondContact O-CA 3.38Å; N420-N437 WeakPolarHBondContact CB-OD1 3.37Å; N420-N437 PolarHBondContact O-N 2.93Å; N420-N437 VanDerWaalsContact O-N 3.14Å; N420-K439 WeakPolarHBondContact CB-O 3.23Å; N420-K439 PolarHBondContact ND2-O 3.34Å; N420-G443 VanDerWaalsContact CA-O 3.3Å; N420-G443 WeakPolarHBondContact CA-O 3.42Å; N420-G443 WeakPolarHBondContact CB-O 3.32Å
421T84.2Confident84.6Confident29 Ų2938.7 Ų38.718%0.17821%0.207CC..EExtended strand (participates in β ladder)trans-127.2136.1-175.873.50000112.8S417 S419 F435 T436S417-T421 PolarHBondContact OG-O 3.39Å; S419-T421 PolarHBondContact O-N 3.45Å; S419-T421 PolarHBondContact OG-N 3.33Å; S419-T421 VanDerWaalsContact OG-N 3.14Å; S419-T421 PolarHBondContact OG-O 3.27Å; S419-T421 PolarHBondContact OG-OG1 3.16Å; T421-F435 CarbonylContact C-O 3.55Å; T421-F435 VanDerWaalsContact CA-O 3.26Å; T421-F435 WeakPolarHBondContact CA-O 3.48Å; T421-T436 HydrophobicContact CG2-CG2 3.44Å; T421-T436 VanDerWaalsContact CG2-CG2 3.44Å
422V86.5Confident84.8Confident0 Ų037.5 Ų37.50%020%0.203CC..EExtended strand (participates in β ladder)trans-116.1140.7168-171.60000108.1L414 V415 S434 F435 I445 C459L414-V422 HydrophobicContact CD1-CG1 3.36Å; L414-V422 HydrophobicContact CD2-CG1 4Å; L414-V422 HydrophobicContact CG-CG1 3.51Å; V415-V422 VanDerWaalsContact O-CG1 3.26Å; V415-V422 WeakPolarHBondContact O-CG1 3.25Å; V422-S434 CarbonylContact O-C 3.5Å; V422-S434 WeakPolarHBondContact O-CA 3.18Å; V422-F435 PolarHBondContact N-O 3.15Å; V422-F435 PolarHBondContact O-N 3.26Å; V422-I445 HydrophobicContact CG2-CD1 3.31Å; V422-I445 HydrophobicContact CG2-CG2 4.24Å; V422-C459 VanDerWaalsContact CG2-SG 3.54Å
423A86.6Confident84.7Confident14 Ų1437.4 Ų37.412%0.11620%0.202CC..EExtended strand (participates in β ladder)trans-123138.8-177.700000111V415 M425 V431 Q433V415-A423 PolarHBondContact N-O 2.54Å; V415-A423 PolarHBondContact O-N 3.32Å; V415-A423 VanDerWaalsContact O-N 3.13Å; A423-M425 HydrophobicContact CB-CE 3.83Å; A423-M425 HydrophobicContact CB-CG 4.44Å; A423-V431 HydrophobicContact CB-CG1 3.95Å; A423-Q433 CarbonylContact C-O 3.56Å; A423-Q433 WeakPolarHBondContact CA-O 3.15Å
424I87.4Confident84.5Confident9 Ų940.8 Ų40.85%0.04623%0.227CC..EExtended strand (participates in β ladder)trans-87.2124.7162.7-63.9169.8000107F406 H412 F413 L414 V431 V432 Q433 F435 I457 V471F406-I424 HydrophobicContact CE1-CD1 4.36Å; F406-I424 HydrophobicContact CE2-CD1 3.98Å; F406-I424 HydrophobicContact CE2-CG1 3.77Å; F406-I424 HydrophobicContact CE2-CG2 4.09Å; F406-I424 HydrophobicContact CZ-CD1 3.5Å; F406-I424 VanDerWaalsContact CZ-CD1 3.5Å; F406-I424 HydrophobicContact CZ-CG1 3.75Å; H412-I424 HydrophobicContact CB-CG2 4.03Å; F413-I424 WeakPolarHBondContact O-CA 3.48Å; L414-I424 HydrophobicContact CD1-CG1 3.72Å; I424-V431 CarbonylContact O-C 3.59Å; I424-V432 HydrophobicContact CG2-CB 4.31Å; I424-V432 PolarHBondContact O-N 2.89Å; I424-Q433 HydrophobicContact CD1-CB 4.47Å; I424-Q433 PolarHBondContact N-O 3.34Å; I424-Q433 PolarHBondContact O-N 3.47Å; I424-F435 HydrophobicContact CD1-CE2 3.48Å; I424-F435 VanDerWaalsContact CD1-CE2 3.48Å; I424-F435 HydrophobicContact CD1-CZ 3.62Å; I424-F435 HydrophobicContact CG1-CE2 3.7Å; I424-F435 HydrophobicContact CG1-CZ 4.35Å; I424-I457 HydrophobicContact CD1-CD1 4.32Å; I424-V471 HydrophobicContact CD1-CG1 4.45Å
425M86.4Confident84.3Confident11 Ų1140.9 Ų40.95%0.05423%0.227CC..EExtended strand (participates in β ladder)trans-118.3151.7177.9-60.4-169-175.500110.3T389 H412 F413 V415 A423 Q430 V431T389-M425 HydrophobicContact CG2-CE 3.29Å; T389-M425 HydrophobicContact CG2-SD 3.95Å; H412-M425 WeakPolarHBondContact CA-O 3.19Å; F413-M425 HydrophobicContact CD2-CB 4.2Å; F413-M425 HydrophobicContact CE1-CB 4.37Å; F413-M425 HydrophobicContact CE2-CB 3.64Å; F413-M425 HydrophobicContact CE2-CG 4.47Å; F413-M425 HydrophobicContact CZ-CB 3.73Å; F413-M425 PolarHBondContact N-O 3.17Å; F413-M425 PolarHBondContact O-N 3Å; V415-M425 HydrophobicContact CB-CE 4.34Å; V415-M425 HydrophobicContact CB-SD 4.48Å; V415-M425 HydrophobicContact CG2-CB 4.4Å; V415-M425 HydrophobicContact CG2-CE 4.39Å; V415-M425 HydrophobicContact CG2-CG 4.08Å; V415-M425 HydrophobicContact CG2-SD 3.9Å; A423-M425 HydrophobicContact CB-CE 3.83Å; A423-M425 HydrophobicContact CB-CG 4.44Å; M425-Q430 VanDerWaalsContact CA-O 3.29Å; M425-Q430 WeakPolarHBondContact CA-O 3.38Å; M425-V431 HydrophobicContact CE-CG2 3.77Å; M425-V431 HydrophobicContact CG-CG2 4.19Å; M425-V431 HydrophobicContact SD-CG2 4.43Å
426N86.4Confident84.2Confident22 Ų2244.2 Ų44.212%0.11825%0.248CC..EExtended strand (participates in β ladder)trans-93.8168.9171.268.812.5000111.7D411 F413 Q428 G429 Q430 V432D411-N426 CarbonylContact O-C 3.56Å; D411-N426 VanDerWaalsContact O-CA 3.27Å; D411-N426 WeakPolarHBondContact O-CA 3.34Å; F413-N426 VanDerWaalsContact CE1-C 3.46Å; F413-N426 WeakPolarHBondContact CE1-O 3.17Å; N426-Q428 PolarHBondContact O-N 3.03Å; N426-Q428 WeakPolarHBondContact OD1-CA 3.35Å; N426-Q428 WeakPolarHBondContact OD1-CB 3.4Å; N426-Q428 PolarHBondContact OD1-N 3.26Å; N426-G429 PolarHBondContact O-N 2.9Å; N426-G429 PolarHBondContact OD1-N 2.49Å; N426-Q430 PolarHBondContact N-O 3.21Å; N426-Q430 PolarHBondContact ND2-OE1 2.9Å; N426-Q430 PolarHBondContact OD1-N 2.99Å; N426-Q430 PolarHBondContact OD1-O 3.13Å; N426-V432 HydrophobicContact CB-CG2 4.24Å
427A81.1Confident84Confident40 Ų4044.7 Ų44.733%0.33125%0.25SC..THydrogen-bonded Turntrans-59.9-9.8175.100000115F387 D411F387-A427 VanDerWaalsContact CZ-O 3.25Å; F387-A427 WeakPolarHBondContact CZ-O 3.32Å; D411-A427 PolarHBondContact O-N 2.85Å
428Q81.3Confident83.6Confident141 Ų14147 Ų4766%0.65928%0.275SS*.THydrogen-bonded Turntrans-94.6-2.8173.8-58.1179.10.400112.9F387 N426F387-Q428 VanDerWaalsContact CE1-O 3.31Å; F387-Q428 WeakPolarHBondContact CE1-O 3.28Å; N426-Q428 PolarHBondContact O-N 3.03Å; N426-Q428 WeakPolarHBondContact OD1-CA 3.35Å; N426-Q428 WeakPolarHBondContact OD1-CB 3.4Å; N426-Q428 PolarHBondContact OD1-N 3.26Å
429G78.8Confident83.5Confident23 Ų2345.5 Ų45.524%0.23727%0.271CS..SBendtrans84.38.5179.700000115.4F387 N426F387-G429 VanDerWaalsContact CE1-N 3.32Å; N426-G429 PolarHBondContact O-N 2.9Å; N426-G429 PolarHBondContact OD1-N 2.49Å
430Q83.8Confident82.7Confident114 Ų11456.8 Ų56.853%0.53331%0.313SS..  trans-83134.6176.7-58.8172-1200109.5M425 N426 V432M425-Q430 VanDerWaalsContact CA-O 3.29Å; M425-Q430 WeakPolarHBondContact CA-O 3.38Å; N426-Q430 PolarHBondContact N-O 3.21Å; N426-Q430 PolarHBondContact ND2-OE1 2.9Å; N426-Q430 PolarHBondContact OD1-N 2.99Å; N426-Q430 PolarHBondContact OD1-O 3.13Å; Q430-V432 PolarHBondContact O-N 2.78Å
431V84.7Confident82Confident82 Ų8263.6 Ų63.650%0.49734%0.344SS..EExtended strand (participates in β ladder)trans-76.1112.7172.3-179.50000108.5A423 I424 M425A423-V431 HydrophobicContact CB-CG1 3.95Å; I424-V431 CarbonylContact O-C 3.59Å; M425-V431 HydrophobicContact CE-CG2 3.77Å; M425-V431 HydrophobicContact CG-CG2 4.19Å; M425-V431 HydrophobicContact SD-CG2 4.43Å
432V85.2Confident81.6Confident80 Ų8067.7 Ų67.749%0.48537%0.365SS..EExtended strand (participates in β ladder)trans-79.1-43.3178179.30000110.1I424 N426 Q430I424-V432 HydrophobicContact CG2-CB 4.31Å; I424-V432 PolarHBondContact O-N 2.89Å; N426-V432 HydrophobicContact CB-CG2 4.24Å; Q430-V432 PolarHBondContact O-N 2.78Å
433Q84.4Confident81.2Confident51 Ų5167.8 Ų67.824%0.23837%0.366CS..EExtended strand (participates in β ladder)trans-153.4144.5-177.1-167.6171.4-25.400110.8A423 I424 F435 G474 G475A423-Q433 CarbonylContact C-O 3.56Å; A423-Q433 WeakPolarHBondContact CA-O 3.15Å; I424-Q433 HydrophobicContact CD1-CB 4.47Å; I424-Q433 PolarHBondContact N-O 3.34Å; I424-Q433 PolarHBondContact O-N 3.47Å; Q433-F435 HydrophobicContact CB-CE2 4.11Å; Q433-F435 HydrophobicContact CB-CZ 4.37Å; Q433-F435 HydrophobicContact CG-CE2 3.88Å; Q433-F435 HydrophobicContact CG-CZ 3.84Å; Q433-G474 PolarHBondContact NE2-O 2.95Å; Q433-G475 VanDerWaalsContact NE2-N 3.12Å
434S85.7Confident81.1Confident75 Ų7569.8 Ų69.852%0.52438%0.375SS..EExtended strand (participates in β ladder)trans-122.7140.3176.559.90000111V422V422-S434 CarbonylContact O-C 3.5Å; V422-S434 WeakPolarHBondContact O-CA 3.18Å
435F84.5Confident81Confident1 Ų169.5 Ų69.50%0.00437%0.373CS..EExtended strand (participates in β ladder)trans-119.8123.8-178.1-55.4-100.3000107.7T421 V422 I424 Q433 I457 F469T421-F435 CarbonylContact C-O 3.55Å; T421-F435 VanDerWaalsContact CA-O 3.26Å; T421-F435 WeakPolarHBondContact CA-O 3.48Å; V422-F435 PolarHBondContact N-O 3.15Å; V422-F435 PolarHBondContact O-N 3.26Å; I424-F435 HydrophobicContact CD1-CE2 3.48Å; I424-F435 VanDerWaalsContact CD1-CE2 3.48Å; I424-F435 HydrophobicContact CD1-CZ 3.62Å; I424-F435 HydrophobicContact CG1-CE2 3.7Å; I424-F435 HydrophobicContact CG1-CZ 4.35Å; Q433-F435 HydrophobicContact CB-CE2 4.11Å; Q433-F435 HydrophobicContact CB-CZ 4.37Å; Q433-F435 HydrophobicContact CG-CE2 3.88Å; Q433-F435 HydrophobicContact CG-CZ 3.84Å; F435-I457 HydrophobicContact CD1-CD1 4.28Å; F435-I457 HydrophobicContact CD2-CD1 4.04Å; F435-I457 HydrophobicContact CE1-CD1 3.85Å; F435-I457 HydrophobicContact CE2-CD1 3.7Å; F435-I457 HydrophobicContact CG-CD1 4.35Å; F435-I457 HydrophobicContact CZ-CD1 3.58Å; F435-F469 HydrophobicContact CB-CD1 3.99Å; F435-F469 HydrophobicContact CB-CD2 4.32Å; F435-F469 HydrophobicContact CB-CE1 4.16Å; F435-F469 HydrophobicContact CB-CE2 4.48Å; F435-F469 HydrophobicContact CB-CG 4.07Å; F435-F469 HydrophobicContact CB-CZ 4.4Å; F435-F469 HydrophobicContact CD1-CB 3.7Å; F435-F469 HydrophobicContact CD1-CD1 4.16Å; F435-F469 HydrophobicContact CD1-CG 4.02Å; F435-F469 HydrophobicContact CE1-CB 4.28Å; F435-F469 HydrophobicContact CG-CB 4.46Å; F435-F469 HydrophobicContact CG-CG 4.42Å
436T84.3Confident81Confident74 Ų7470.7 Ų70.745%0.45438%0.381SS..EExtended strand (participates in β ladder)trans-123.3130.7-176.868.40000109.9N420 T421 G438N420-T436 WeakPolarHBondContact O-CA 3.38Å; T421-T436 HydrophobicContact CG2-CG2 3.44Å; T421-T436 VanDerWaalsContact CG2-CG2 3.44Å; T436-G438 PolarHBondContact O-N 3.38Å
437N81.9Confident81.1Confident12 Ų1271.2 Ų71.26%0.06438%0.384CS..  trans-75.3-10176.969.216000113.3N420 K439 G443 Y467 F469N420-N437 WeakPolarHBondContact CB-OD1 3.37Å; N420-N437 PolarHBondContact O-N 2.93Å; N420-N437 VanDerWaalsContact O-N 3.14Å; N437-K439 PolarHBondContact O-N 2.77Å; N437-K439 PolarHBondContact OD1-N 3.26Å; N437-G443 PolarHBondContact ND2-O 3.23Å; N437-Y467 HydrophobicContact CB-CD1 3.72Å; N437-Y467 HydrophobicContact CB-CD2 4.29Å; N437-Y467 HydrophobicContact CB-CE1 3.72Å; N437-Y467 HydrophobicContact CB-CE2 4.3Å; N437-Y467 HydrophobicContact CB-CG 4.01Å; N437-F469 HydrophobicContact CB-CZ 4.19Å
438G76.5Confident81.6Confident59 Ų5969.4 Ų69.461%0.60837%0.369SS*.  trans75.7-4.5177.700000115.3T436T436-G438 PolarHBondContact O-N 3.38Å
439K77.8Confident82Confident87 Ų8763.7 Ų63.738%0.37834%0.343SS..  trans-82.1131.7175.6-68.1-161.1-177.2172.60110.2N420 N437 D463 Y467N420-K439 WeakPolarHBondContact CB-O 3.23Å; N420-K439 PolarHBondContact ND2-O 3.34Å; N437-K439 PolarHBondContact O-N 2.77Å; N437-K439 PolarHBondContact OD1-N 3.26Å; K439-D463 VanDerWaalsContact CD-OD2 3.31Å; K439-D463 WeakPolarHBondContact CD-OD2 3.33Å; K439-D463 WeakPolarHBondContact CE-OD2 3.4Å; K439-D463 IonicContact NZ-OD2 3.78Å; K439-D463 PolarHBondContact NZ-OD2 3.46Å; K439-Y467 WeakPolarHBondContact CD-OH 3.44Å; K439-Y467 WeakPolarHBondContact CE-OH 3.39Å; K439-Y467 PolarHBondContact NZ-OH 2.68Å
440R66.5Low82.5Confident244 Ų24463.1 Ų63.192%0.92134%0.335SS*.SBendtrans-92.3-27.6180-69.5-173.1179.1-168.4-0.6113.3
441E69.1Low82.7Confident167 Ų16757.8 Ų57.878%0.7831%0.31SS*.SBendtrans-119.7135.2179.9-65.7-178.2174.700108.8G443E441-G443 PolarHBondContact O-N 2.95Å
442N74.9Confident82.3Confident116 Ų11655.3 Ų55.362%0.6230%0.302SS*.SBendtrans53.118.7-175.9-58.1-7.1000114.9D444 D463N442-D444 VanDerWaalsContact C-N 3.3Å; N442-D463 HydrophobicContact CB-CB 4.42Å; N442-D463 WeakPolarHBondContact O-CB 3.43Å; N442-D463 PolarHBondContact O-N 2.84Å
443G77.8Confident82Confident1 Ų154.7 Ų54.71%0.0129%0.29CS..  trans-88.37.7-179.100000113.8N420 N437 E441 I445N420-G443 VanDerWaalsContact CA-O 3.3Å; N420-G443 WeakPolarHBondContact CA-O 3.42Å; N420-G443 WeakPolarHBondContact CB-O 3.32Å; N437-G443 PolarHBondContact ND2-O 3.23Å; E441-G443 PolarHBondContact O-N 2.95Å; G443-I445 PolarHBondContact O-N 3.5Å
444D83.9Confident81.8Confident57 Ų5752.7 Ų52.731%0.30528%0.283SS..  trans-70130.2-175.9-71.7-17.3000110.5R418 N442 V446 A461 E462R418-D444 HydrophobicContact CG-CB 4.3Å; N442-D444 VanDerWaalsContact C-N 3.3Å; D444-V446 PolarHBondContact O-N 2.83Å; D444-A461 CarbonylContact O-C 3.58Å; D444-A461 WeakPolarHBondContact O-CA 3.36Å; D444-A461 WeakPolarHBondContact O-CB 3.14Å; D444-E462 HydrophobicContact CB-CG 4.32Å; D444-E462 PolarHBondContact O-N 2.92Å
445I86.3Confident81.7Confident3 Ų350.2 Ų50.22%0.01526%0.263CS..EExtended strand (participates in β ladder)trans-79.8121.6-177.4-62.9173000108.1S419 V422 G443 D447 C459 V460S419-I445 WeakPolarHBondContact O-CB 3.41Å; S419-I445 WeakPolarHBondContact O-CG1 3.22Å; S419-I445 PolarHBondContact O-N 3.46Å; V422-I445 HydrophobicContact CG2-CD1 3.31Å; V422-I445 HydrophobicContact CG2-CG2 4.24Å; G443-I445 PolarHBondContact O-N 3.5Å; I445-D447 WeakPolarHBondContact CG2-O 3.37Å; I445-C459 HydrophobicContact CD1-CB 4.1Å; I445-C459 HydrophobicContact CG1-CB 4.42Å; I445-C459 HydrophobicContact CG2-CB 3.95Å; I445-V460 CarbonylContact C-O 3.54Å; I445-V460 WeakPolarHBondContact CA-O 3.36Å
446V86.6Confident81.8Confident36 Ų3651.2 Ų51.222%0.21827%0.267CS..EExtended strand (participates in β ladder)trans-82.9-46.5-179.3-1780000110D444 V460 E462 I488D444-V446 PolarHBondContact O-N 2.83Å; V446-V460 PolarHBondContact N-O 2.89Å; V446-E462 HydrophobicContact CG2-CG 3.64Å; V446-I488 WeakPolarHBondContact CG1-O 3.17Å
447D89.1Confident82.1Confident32 Ų3247.7 Ų47.717%0.17125%0.246CC..EExtended strand (participates in β ladder)trans-149.5159-178.9-164.715.5000110.8I445 V460 G490 C491I445-D447 WeakPolarHBondContact CG2-O 3.37Å; D447-V460 PolarHBondContact N-O 3.26Å; D447-V460 PolarHBondContact O-N 3.37Å; D447-G490 VanDerWaalsContact OD2-CA 3.3Å; D447-G490 WeakPolarHBondContact OD2-CA 3.39Å; D447-C491 PolarHBondContact OD2-N 2.88Å
448C90.5Very high82.5Confident3 Ų347.3 Ų47.32%0.0224%0.243CC..EExtended strand (participates in β ladder)trans-139.9155174.170.10000111.7S402 I404 L414 Y458 C459S402-C448 PolarHBondContact OG-SG 2.78Å; I404-C448 WeakPolarHBondContact CD1-O 3.42Å; L414-C448 HydrophobicContact CD2-CB 4.44Å; C448-Y458 CarbonylContact C-O 3.5Å; C448-Y458 VanDerWaalsContact CA-O 3.24Å; C448-Y458 WeakPolarHBondContact CA-O 3.37Å; C448-C459 HydrophobicContact CB-CB 4.47Å
449T90.1Very high83.1Confident20 Ų2044.5 Ų44.512%0.12321%0.214CC..EExtended strand (participates in β ladder)trans-144.8165.4174.9-160.70000110.4Y458 C491 H493 L500T449-Y458 HydrophobicContact CG2-CD2 4.05Å; T449-Y458 HydrophobicContact CG2-CG 4.4Å; T449-Y458 PolarHBondContact N-O 3.13Å; T449-Y458 PolarHBondContact O-N 3.21Å; T449-C491 HydrophobicContact CG2-CB 4.38Å; T449-H493 HydrophobicContact CG2-CB 3.99Å; T449-L500 HydrophobicContact CG2-CD1 3.4Å
450L89.7Confident83.7Confident11 Ų1140.3 Ų40.36%0.05820%0.196CC..EExtended strand (participates in β ladder)trans-121.9146.2-174.7-167.881.8000109.1I404 F406 P407 G454 W456 I457 H493I404-L450 HydrophobicContact CG2-CB 4.15Å; F406-L450 HydrophobicContact CD1-CD1 4.34Å; F406-L450 HydrophobicContact CD1-CD2 3.86Å; F406-L450 HydrophobicContact CE1-CD1 3.66Å; F406-L450 HydrophobicContact CE1-CD2 4.04Å; F406-L450 HydrophobicContact CG-CD2 4.3Å; F406-L450 HydrophobicContact CZ-CD1 3.9Å; P407-L450 HydrophobicContact CG-CD2 4.12Å; L450-G454 VanDerWaalsContact CD2-CA 3.48Å; L450-W456 WeakPolarHBondContact CD1-O 3Å; L450-I457 HydrophobicContact CD1-CG1 3.56Å; L450-H493 WeakPolarHBondContact O-CB 3.26Å
451S86.3Confident84.9Confident2 Ų228.7 Ų28.71%0.01415%0.152CC..  trans-62.9162.1170.968.80000112.3E199 R453 G454 E455 W456E199-S451 VanDerWaalsContact CD-OG 3.31Å; E199-S451 WeakPolarHBondContact OE1-CB 3.24Å; E199-S451 PolarHBondContact OE1-OG 3.46Å; E199-S451 WeakPolarHBondContact OE2-CB 3.45Å; E199-S451 PolarHBondContact OE2-OG 2.84Å; S451-R453 PolarHBondContact O-N 3.2Å; S451-G454 PolarHBondContact O-N 3.45Å; S451-G454 PolarHBondContact OG-N 3.07Å; S451-E455 PolarHBondContact OG-N 2.94Å; S451-W456 PolarHBondContact N-O 2.81Å; S451-W456 PolarHBondContact OG-N 3.31Å; S451-W456 VanDerWaalsContact OG-N 3.08Å
452G78.3Confident85.7Confident31 Ų3124 Ų2432%0.3213%0.13SC..THydrogen-bonded Turntrans-59.3-32-174.800000113.4E199 H493E199-G452 PolarHBondContact OE1-N 3.5Å; G452-H493 PolarHBondContact N-CE1 2.97Å; G452-H493 VanDerWaalsContact N-CE1 3.29Å; G452-H493 PolarHBondContact N-ND1 3.48Å
453R77.9Confident86.3Confident67 Ų6719.7 Ų19.725%0.25311%0.107SC..THydrogen-bonded Turntrans-94.9-13.3173.9-59-173.8-162.2169.316.9113.5L196 E197 E199 Q408 S451 E455L196-R453 VanDerWaalsContact CB-NH2 3.3Å; L196-R453 VanDerWaalsContact CD2-CZ 3.47Å; L196-R453 PolarHBondContact O-NH2 3.32Å; E197-R453 PolarHBondContact O-NH2 3.45Å; E199-R453 HydrophobicContact CG-CG 4.48Å; E199-R453 WeakPolarHBondContact OE1-CB 3.3Å; E199-R453 WeakPolarHBondContact OE1-CG 3.47Å; E199-R453 PolarHBondContact OE1-N 2.84Å; Q408-R453 VanDerWaalsContact CD-O 3.26Å; Q408-R453 WeakPolarHBondContact CG-O 3.22Å; Q408-R453 PolarHBondContact NE2-O 3.43Å; S451-R453 PolarHBondContact O-N 3.2Å; R453-E455 HydrophobicContact CB-CG 4.14Å
454G80.4Confident86.9Confident8 Ų822.3 Ų22.38%0.08212%0.119CC..SBendtrans83.216.8-176.300000115.7L450 S451L450-G454 VanDerWaalsContact CD2-CA 3.48Å; S451-G454 PolarHBondContact O-N 3.45Å; S451-G454 PolarHBondContact OG-N 3.07Å
455E83.4Confident87.2Confident24 Ų2420.1 Ų20.111%0.11211%0.108CC..SBendtrans-79.5-26177.1-55.8-176.7-176.900112.3E199 S451 R453 V471 R472E199-E455 WeakPolarHBondContact OE2-CB 3.46Å; S451-E455 PolarHBondContact OG-N 2.94Å; R453-E455 HydrophobicContact CB-CG 4.14Å; E455-V471 WeakPolarHBondContact O-CB 3.27Å; E455-V471 PolarHBondContact O-N 3.02Å; E455-R472 IonicContact OE1-CZ 2.79Å; E455-R472 IonicContact OE1-NH1 3.91Å; E455-R472 PolarHBondContact OE1-NH1 2.72Å; E455-R472 IonicContact OE1-NH2 3.04Å; E455-R472 PolarHBondContact OE1-NH2 2.75Å; E455-R472 IonicContact OE2-CZ 3.48Å; E455-R472 IonicContact OE2-NH1 3.91Å; E455-R472 PolarHBondContact OE2-NH1 3.35Å; E455-R472 IonicContact OE2-NH2 3.39Å
456W86.8Confident87.4Confident22 Ų2220 Ų208%0.08311%0.107CC..EExtended strand (participates in β ladder)trans-124.4138.7-178.2-65.691.2000112E199 P201 L450 S451 Y458 C468 F469 E478E199-W456 PolarHBondContact O-NE1 3.42Å; P201-W456 HydrophobicContact CB-CH2 4.2Å; P201-W456 HydrophobicContact CB-CZ3 4.18Å; P201-W456 HydrophobicContact CG-CH2 4.01Å; P201-W456 HydrophobicContact CG-CZ2 4.32Å; P201-W456 HydrophobicContact CG-CZ3 4.46Å; L450-W456 WeakPolarHBondContact CD1-O 3Å; S451-W456 PolarHBondContact N-O 2.81Å; S451-W456 PolarHBondContact OG-N 3.31Å; S451-W456 VanDerWaalsContact OG-N 3.08Å; W456-Y458 HydrophobicContact CB-CE1 4Å; W456-Y458 HydrophobicContact CB-CE2 4.19Å; W456-C468 HydrophobicContact CE3-CB 4.24Å; W456-C468 HydrophobicContact CZ3-CB 4.33Å; W456-F469 WeakPolarHBondContact CA-O 3.46Å; W456-E478 HydrophobicContact CH2-CB 4.19Å; W456-E478 WeakPolarHBondContact CH2-OE2 3.16Å; W456-E478 HydrophobicContact CZ3-CB 4.05Å
457I89.5Confident87.5Confident0 Ų018.4 Ų18.40%010%0.098CC..EExtended strand (participates in β ladder)trans-108.2126169.6-62.6160.8000108L414 I424 F435 L450 C459 C468 F469 V471L414-I457 HydrophobicContact CD1-CD1 3.69Å; L414-I457 HydrophobicContact CD1-CG1 4.3Å; L414-I457 HydrophobicContact CD1-CG2 4.48Å; L414-I457 HydrophobicContact CD2-CD1 4.47Å; L414-I457 HydrophobicContact CD2-CG1 4.19Å; L414-I457 HydrophobicContact CD2-CG2 3.69Å; I424-I457 HydrophobicContact CD1-CD1 4.32Å; F435-I457 HydrophobicContact CD1-CD1 4.28Å; F435-I457 HydrophobicContact CD2-CD1 4.04Å; F435-I457 HydrophobicContact CE1-CD1 3.85Å; F435-I457 HydrophobicContact CE2-CD1 3.7Å; F435-I457 HydrophobicContact CG-CD1 4.35Å; F435-I457 HydrophobicContact CZ-CD1 3.58Å; L450-I457 HydrophobicContact CD1-CG1 3.56Å; I457-C459 VanDerWaalsContact CG2-SG 3.57Å; I457-C468 WeakPolarHBondContact O-CA 3.32Å; I457-F469 HydrophobicContact CB-CB 4.3Å; I457-F469 PolarHBondContact N-O 3.42Å; I457-F469 PolarHBondContact O-N 3.26Å; I457-V471 HydrophobicContact CD1-CG2 3.67Å; I457-V471 HydrophobicContact CG1-CG2 3.76Å
458Y90.5Very high87.5Confident3 Ų316.9 Ų16.91%0.0129%0.089CC..EExtended strand (participates in β ladder)trans-108.3114.1178.9-60.3-56.7000108.7P202 C448 T449 W456 C468 H493 L500P202-Y458 HydrophobicContact CG-CD1 4.42Å; P202-Y458 HydrophobicContact CG-CE1 4.12Å; C448-Y458 CarbonylContact C-O 3.5Å; C448-Y458 VanDerWaalsContact CA-O 3.24Å; C448-Y458 WeakPolarHBondContact CA-O 3.37Å; T449-Y458 HydrophobicContact CG2-CD2 4.05Å; T449-Y458 HydrophobicContact CG2-CG 4.4Å; T449-Y458 PolarHBondContact N-O 3.13Å; T449-Y458 PolarHBondContact O-N 3.21Å; W456-Y458 HydrophobicContact CB-CE1 4Å; W456-Y458 HydrophobicContact CB-CE2 4.19Å; Y458-C468 HydrophobicContact CD1-CB 4.1Å; Y458-C468 HydrophobicContact CE1-CB 4.19Å; Y458-H493 AromaticContact CE2-CD2 3.67Å; Y458-L500 HydrophobicContact CD1-CD2 4.48Å; Y458-L500 HydrophobicContact CD2-CD1 4.09Å; Y458-L500 HydrophobicContact CG-CD1 4.3Å; Y458-L500 HydrophobicContact CG-CD2 4.23Å
459C90.6Very high87.4Confident0 Ų016.7 Ų16.70%09%0.089CC..EExtended strand (participates in β ladder)trans-116.3134.3179.8-61.50000110V422 I445 C448 I457 L466 Y467 F469V422-C459 VanDerWaalsContact CG2-SG 3.54Å; I445-C459 HydrophobicContact CD1-CB 4.1Å; I445-C459 HydrophobicContact CG1-CB 4.42Å; I445-C459 HydrophobicContact CG2-CB 3.95Å; C448-C459 HydrophobicContact CB-CB 4.47Å; I457-C459 VanDerWaalsContact CG2-SG 3.57Å; C459-L466 CarbonylContact O-C 3.53Å; C459-L466 WeakPolarHBondContact O-CA 3.26Å; C459-Y467 PolarHBondContact N-O 2.8Å; C459-Y467 PolarHBondContact O-N 2.74Å; C459-F469 HydrophobicContact CB-CE2 4.09Å
460V90.2Very high87.2Confident0 Ų016.3 Ų16.30%09%0.086CC..EExtended strand (participates in β ladder)trans-107134.7173.9-178.50000109.1I445 V446 D447 L466 I488 C491I445-V460 CarbonylContact C-O 3.54Å; I445-V460 WeakPolarHBondContact CA-O 3.36Å; V446-V460 PolarHBondContact N-O 2.89Å; D447-V460 PolarHBondContact N-O 3.26Å; D447-V460 PolarHBondContact O-N 3.37Å; V460-L466 HydrophobicContact CG2-CD1 3.69Å; V460-I488 HydrophobicContact CG1-CB 3.45Å; V460-I488 VanDerWaalsContact CG1-CB 3.45Å; V460-I488 HydrophobicContact CG1-CD1 3.27Å; V460-I488 HydrophobicContact CG1-CG1 3.9Å; V460-I488 HydrophobicContact CG1-CG2 3.5Å; V460-I488 VanDerWaalsContact CG1-CG2 3.5Å; V460-C491 HydrophobicContact CG2-CB 3.76Å
461A90.3Very high86.9Confident0 Ų017.4 Ų17.40%09%0.093CC..EExtended strand (participates in β ladder)trans-118167.8-179.300000113.4D444 D463 Q464 S465 Y467D444-A461 CarbonylContact O-C 3.58Å; D444-A461 WeakPolarHBondContact O-CA 3.36Å; D444-A461 WeakPolarHBondContact O-CB 3.14Å; A461-D463 WeakPolarHBondContact CB-OD1 3.5Å; A461-D463 PolarHBondContact O-N 2.74Å; A461-Q464 PolarHBondContact O-N 3.43Å; A461-Q464 VanDerWaalsContact O-N 3.09Å; A461-S465 PolarHBondContact N-O 2.54Å; A461-S465 VanDerWaalsContact N-O 3.13Å; A461-Y467 HydrophobicContact CB-CD2 4.12Å; A461-Y467 HydrophobicContact CB-CE2 3.74Å
462E87.7Confident86.5Confident67 Ų6725.8 Ų25.831%0.31313%0.125SC..THydrogen-bonded Turntrans-61.9-20.2179.7-69.3-174.9170.600113.2R418 D444 V446 Q464R418-E462 IonicContact CZ-OE1 3.99Å; R418-E462 IonicContact NE-OE1 3.35Å; R418-E462 PolarHBondContact NE-OE1 2.84Å; R418-E462 IonicContact NH2-OE1 3.17Å; R418-E462 PolarHBondContact NH2-OE1 2.78Å; D444-E462 HydrophobicContact CB-CG 4.32Å; D444-E462 PolarHBondContact O-N 2.92Å; V446-E462 HydrophobicContact CG2-CG 3.64Å; E462-Q464 PolarHBondContact O-N 3.06Å; E462-Q464 VanDerWaalsContact O-N 3.17Å
463D87.3Confident86.4Confident26 Ų2626.2 Ų26.214%0.13912%0.123CC..THydrogen-bonded Turntrans-76.913.6172.874.6-8.4000114.6K439 N442 A461 S465 Y467K439-D463 VanDerWaalsContact CD-OD2 3.31Å; K439-D463 WeakPolarHBondContact CD-OD2 3.33Å; K439-D463 WeakPolarHBondContact CE-OD2 3.4Å; K439-D463 IonicContact NZ-OD2 3.78Å; K439-D463 PolarHBondContact NZ-OD2 3.46Å; N442-D463 HydrophobicContact CB-CB 4.42Å; N442-D463 WeakPolarHBondContact O-CB 3.43Å; N442-D463 PolarHBondContact O-N 2.84Å; A461-D463 WeakPolarHBondContact CB-OD1 3.5Å; A461-D463 PolarHBondContact O-N 2.74Å; D463-S465 PolarHBondContact O-N 2.9Å; D463-S465 VanDerWaalsContact O-N 3.14Å; D463-S465 PolarHBondContact O-OG 3.16Å; D463-S465 WeakPolarHBondContact OD1-CB 3.48Å; D463-S465 PolarHBondContact OD1-N 3.43Å; D463-S465 PolarHBondContact OD1-OG 3.05Å; D463-S465 PolarHBondContact OD2-OG 3.09Å; D463-Y467 PolarHBondContact OD2-OH 3.43Å
464Q89.1Confident86Confident56 Ų5625.7 Ų25.726%0.26214%0.139SC..SBendtrans64.817.9175.9-41.4170.2-16.400113.9A461 E462 H482 V483 H484 D485 I488A461-Q464 PolarHBondContact O-N 3.43Å; A461-Q464 VanDerWaalsContact O-N 3.09Å; E462-Q464 PolarHBondContact O-N 3.06Å; E462-Q464 VanDerWaalsContact O-N 3.17Å; Q464-H482 PolarHBondContact O-ND1 3.35Å; Q464-H482 PolarHBondContact OE1-CE1 3.38Å; Q464-V483 PolarHBondContact O-N 2.86Å; Q464-H484 WeakPolarHBondContact CB-O 3.48Å; Q464-H484 PolarHBondContact OE1-O 3.46Å; Q464-D485 PolarHBondContact NE2-O 3.21Å; Q464-D485 PolarHBondContact OE1-O 3.13Å; Q464-I488 VanDerWaalsContact C-CD1 3.45Å; Q464-I488 HydrophobicContact CB-CD1 4.37Å
465S90Very high85.6Confident11 Ų1126 Ų268%0.07714%0.141CC..EExtended strand (participates in β ladder)trans-110.3146.1-178.6-47.30000111.3A461 D463 L481A461-S465 PolarHBondContact N-O 2.54Å; A461-S465 VanDerWaalsContact N-O 3.13Å; D463-S465 PolarHBondContact O-N 2.9Å; D463-S465 VanDerWaalsContact O-N 3.14Å; D463-S465 PolarHBondContact O-OG 3.16Å; D463-S465 WeakPolarHBondContact OD1-CB 3.48Å; D463-S465 PolarHBondContact OD1-N 3.43Å; D463-S465 PolarHBondContact OD1-OG 3.05Å; D463-S465 PolarHBondContact OD2-OG 3.09Å; S465-L481 CarbonylContact C-O 3.53Å; S465-L481 WeakPolarHBondContact CA-O 3.36Å
466L90.1Very high85.3Confident0 Ų031.9 Ų31.90%017%0.167CC..EExtended strand (participates in β ladder)trans-97124.8169.5175.876.5000109.2P202 C459 V460 T480 L481 V483 L500P202-L466 HydrophobicContact CG-CD2 3.59Å; C459-L466 CarbonylContact O-C 3.53Å; C459-L466 WeakPolarHBondContact O-CA 3.26Å; V460-L466 HydrophobicContact CG2-CD1 3.69Å; L466-T480 WeakPolarHBondContact O-CA 3.32Å; L466-L481 PolarHBondContact N-O 3.17Å; L466-L481 PolarHBondContact O-N 2.75Å; L466-V483 HydrophobicContact CB-CG2 3.39Å; L466-L500 HydrophobicContact CD1-CD2 3.75Å; L466-L500 HydrophobicContact CD2-CD2 3.37Å; L466-L500 HydrophobicContact CG-CD2 4.21Å
467Y90.2Very high85.1Confident3 Ų334 Ų341%0.01218%0.179CC..EExtended strand (participates in β ladder)trans-103.9121.9176.1-66.1-84.3000109.6N437 K439 C459 A461 D463 L477 T480N437-Y467 HydrophobicContact CB-CD1 3.72Å; N437-Y467 HydrophobicContact CB-CD2 4.29Å; N437-Y467 HydrophobicContact CB-CE1 3.72Å; N437-Y467 HydrophobicContact CB-CE2 4.3Å; N437-Y467 HydrophobicContact CB-CG 4.01Å; K439-Y467 WeakPolarHBondContact CD-OH 3.44Å; K439-Y467 WeakPolarHBondContact CE-OH 3.39Å; K439-Y467 PolarHBondContact NZ-OH 2.68Å; C459-Y467 PolarHBondContact N-O 2.8Å; C459-Y467 PolarHBondContact O-N 2.74Å; A461-Y467 HydrophobicContact CB-CD2 4.12Å; A461-Y467 HydrophobicContact CB-CE2 3.74Å; D463-Y467 PolarHBondContact OD2-OH 3.43Å; Y467-L477 HydrophobicContact CD1-CD1 3.64Å; Y467-L477 HydrophobicContact CD1-CD2 3.77Å; Y467-L477 HydrophobicContact CD1-CG 4.35Å; Y467-L477 HydrophobicContact CE1-CD2 4.13Å; Y467-L477 HydrophobicContact CG-CD1 4.24Å; Y467-T480 HydrophobicContact CD1-CG2 4.1Å; Y467-T480 HydrophobicContact CE1-CG2 3.77Å
468C89.4Confident84.7Confident0 Ų038.8 Ų38.80%020%0.201CC..EExtended strand (participates in β ladder)trans-107.2112.5177.4-51.40000109.2P201 W456 I457 Y458 E478 H479P201-C468 HydrophobicContact CB-CB 4.26Å; W456-C468 HydrophobicContact CE3-CB 4.24Å; W456-C468 HydrophobicContact CZ3-CB 4.33Å; I457-C468 WeakPolarHBondContact O-CA 3.32Å; Y458-C468 HydrophobicContact CD1-CB 4.1Å; Y458-C468 HydrophobicContact CE1-CB 4.19Å; C468-E478 PolarHBondContact O-N 2.84Å; C468-E478 VanDerWaalsContact O-N 3.13Å; C468-H479 HydrophobicContact CB-CB 3.91Å; C468-H479 PolarHBondContact N-O 2.9Å; C468-H479 PolarHBondContact O-N 3.16Å
469F87.7Confident84.3Confident0 Ų041.5 Ų41.50%021%0.214CC..EExtended strand (participates in β ladder)trans-102.1134.4175.4-57.3-84.8000109.8F435 N437 W456 I457 C459 L477F435-F469 HydrophobicContact CB-CD1 3.99Å; F435-F469 HydrophobicContact CB-CD2 4.32Å; F435-F469 HydrophobicContact CB-CE1 4.16Å; F435-F469 HydrophobicContact CB-CE2 4.48Å; F435-F469 HydrophobicContact CB-CG 4.07Å; F435-F469 HydrophobicContact CB-CZ 4.4Å; F435-F469 HydrophobicContact CD1-CB 3.7Å; F435-F469 HydrophobicContact CD1-CD1 4.16Å; F435-F469 HydrophobicContact CD1-CG 4.02Å; F435-F469 HydrophobicContact CE1-CB 4.28Å; F435-F469 HydrophobicContact CG-CB 4.46Å; F435-F469 HydrophobicContact CG-CG 4.42Å; N437-F469 HydrophobicContact CB-CZ 4.19Å; W456-F469 WeakPolarHBondContact CA-O 3.46Å; I457-F469 HydrophobicContact CB-CB 4.3Å; I457-F469 PolarHBondContact N-O 3.42Å; I457-F469 PolarHBondContact O-N 3.26Å; C459-F469 HydrophobicContact CB-CE2 4.09Å; F469-L477 HydrophobicContact CD1-CB 4.01Å; F469-L477 HydrophobicContact CD1-CD1 4.07Å; F469-L477 HydrophobicContact CE1-CB 3.81Å; F469-L477 HydrophobicContact CE1-CD1 3.8Å; F469-L477 HydrophobicContact CE1-CG 4.35Å; F469-L477 HydrophobicContact CZ-CD1 4.04Å
470S85.4Confident84.1Confident11 Ų1144.7 Ų44.78%0.07723%0.234CC..EExtended strand (participates in β ladder)trans-90.4126171.51650000109.5S473 G475 K476 E478S470-S473 WeakPolarHBondContact CB-OG 3.46Å; S470-S473 PolarHBondContact OG-N 3.46Å; S470-S473 PolarHBondContact OG-OG 2.81Å; S470-G475 VanDerWaalsContact O-CA 3.32Å; S470-G475 WeakPolarHBondContact O-CA 3.41Å; S470-G475 PolarHBondContact O-N 3.29Å; S470-G475 VanDerWaalsContact O-N 3.1Å; S470-K476 PolarHBondContact N-O 3.14Å; S470-E478 VanDerWaalsContact CB-OE1 3.27Å; S470-E478 WeakPolarHBondContact CB-OE1 3.48Å
471V83.5Confident84Confident34 Ų3445.9 Ų45.921%0.20624%0.24CC..THydrogen-bonded Turntrans-70.1-38.7178.4-178.60000109.6F406 I424 E455 I457 S473 G474F406-V471 HydrophobicContact CE1-CG2 4.33Å; I424-V471 HydrophobicContact CD1-CG1 4.45Å; E455-V471 WeakPolarHBondContact O-CB 3.27Å; E455-V471 PolarHBondContact O-N 3.02Å; I457-V471 HydrophobicContact CD1-CG2 3.67Å; I457-V471 HydrophobicContact CG1-CG2 3.76Å; V471-S473 PolarHBondContact O-N 3.05Å; V471-G474 PolarHBondContact O-N 3.01Å
472R78.9Confident84Confident178 Ų17850.7 Ų50.767%0.67226%0.262SS*.THydrogen-bonded Turntrans-66.1-34.8179.5-75.8-173.2173.9145.68.2113.6E455 G474E455-R472 IonicContact OE1-CZ 2.79Å; E455-R472 IonicContact OE1-NH1 3.91Å; E455-R472 PolarHBondContact OE1-NH1 2.72Å; E455-R472 IonicContact OE1-NH2 3.04Å; E455-R472 PolarHBondContact OE1-NH2 2.75Å; E455-R472 IonicContact OE2-CZ 3.48Å; E455-R472 IonicContact OE2-NH1 3.91Å; E455-R472 PolarHBondContact OE2-NH1 3.35Å; E455-R472 IonicContact OE2-NH2 3.39Å; R472-G474 PolarHBondContact O-N 3.45Å
473S75Confident84Confident40 Ų4047.6 Ų47.628%0.2825%0.248SC..THydrogen-bonded Turntrans-83.918.4-17768.40000113.9S470 V471 G475 E478S470-S473 WeakPolarHBondContact CB-OG 3.46Å; S470-S473 PolarHBondContact OG-N 3.46Å; S470-S473 PolarHBondContact OG-OG 2.81Å; V471-S473 PolarHBondContact O-N 3.05Å; S473-G475 VanDerWaalsContact C-N 3.32Å; S473-E478 VanDerWaalsContact CB-OE1 3.24Å; S473-E478 WeakPolarHBondContact CB-OE1 3.24Å; S473-E478 PolarHBondContact OG-OE1 3.08Å
474G70.9Confident84.1Confident57 Ų5746.3 Ų46.359%0.58824%0.241SC*.THydrogen-bonded Turntrans74.123.8-179.600000113Q433 V471 R472Q433-G474 PolarHBondContact NE2-O 2.95Å; V471-G474 PolarHBondContact O-N 3.01Å; R472-G474 PolarHBondContact O-N 3.45Å
475G71.9Confident84Confident13 Ų1349.2 Ų49.213%0.13426%0.259CS..SBendtrans79.825.7175.500000115.6Q433 S470 S473Q433-G475 VanDerWaalsContact NE2-N 3.12Å; S470-G475 VanDerWaalsContact O-CA 3.32Å; S470-G475 WeakPolarHBondContact O-CA 3.41Å; S470-G475 PolarHBondContact O-N 3.29Å; S470-G475 VanDerWaalsContact O-N 3.1Å; S473-G475 VanDerWaalsContact C-N 3.32Å
476K76.8Confident83.9Confident148 Ų14853.8 Ų53.864%0.64328%0.277SS*.  trans-67.1138.3168.4-67.6-179.8-178.8178.70109.7S470 E478S470-K476 PolarHBondContact N-O 3.14Å; K476-E478 PolarHBondContact O-N 3.03Å
477L81.5Confident83.9Confident66 Ų6656 Ų5635%0.34629%0.293SS..EExtended strand (participates in β ladder)trans-71.9115.3166.9178.866000107.9Y467 F469Y467-L477 HydrophobicContact CD1-CD1 3.64Å; Y467-L477 HydrophobicContact CD1-CD2 3.77Å; Y467-L477 HydrophobicContact CD1-CG 4.35Å; Y467-L477 HydrophobicContact CE1-CD2 4.13Å; Y467-L477 HydrophobicContact CG-CD1 4.24Å; F469-L477 HydrophobicContact CD1-CB 4.01Å; F469-L477 HydrophobicContact CD1-CD1 4.07Å; F469-L477 HydrophobicContact CE1-CB 3.81Å; F469-L477 HydrophobicContact CE1-CD1 3.8Å; F469-L477 HydrophobicContact CE1-CG 4.35Å; F469-L477 HydrophobicContact CZ-CD1 4.04Å
478E81.4Confident84Confident101 Ų10156.1 Ų56.147%0.47229%0.293SS..EExtended strand (participates in β ladder)trans-104.2-34.1-177.5-66.7-172.1-167.500112.3W456 C468 S470 S473 K476W456-E478 HydrophobicContact CH2-CB 4.19Å; W456-E478 WeakPolarHBondContact CH2-OE2 3.16Å; W456-E478 HydrophobicContact CZ3-CB 4.05Å; C468-E478 PolarHBondContact O-N 2.84Å; C468-E478 VanDerWaalsContact O-N 3.13Å; S470-E478 VanDerWaalsContact CB-OE1 3.27Å; S470-E478 WeakPolarHBondContact CB-OE1 3.48Å; S473-E478 VanDerWaalsContact CB-OE1 3.24Å; S473-E478 WeakPolarHBondContact CB-OE1 3.24Å; S473-E478 PolarHBondContact OG-OE1 3.08Å; K476-E478 PolarHBondContact O-N 3.03Å
479H82.1Confident84Confident61 Ų6157.8 Ų57.828%0.28230%0.302SS..EExtended strand (participates in β ladder)trans-135.3135.8-178.1-153.354000111.7P201 P202 C468P201-H479 HydrophobicContact CB-CB 4.05Å; P201-H479 HydrophobicContact CG-CB 4.42Å; P202-H479 PolarHBondContact O-CD2 2.87Å; P202-H479 VanDerWaalsContact O-CD2 3.23Å; P202-H479 PolarHBondContact O-NE2 2.87Å; C468-H479 HydrophobicContact CB-CB 3.91Å; C468-H479 PolarHBondContact N-O 2.9Å; C468-H479 PolarHBondContact O-N 3.16Å
480T86.9Confident84.2Confident67 Ų6757.8 Ų57.841%0.41130%0.302SS..EExtended strand (participates in β ladder)trans-129.8126.1173.2-570000107.8L466 Y467L466-T480 WeakPolarHBondContact O-CA 3.32Å; Y467-T480 HydrophobicContact CD1-CG2 4.1Å; Y467-T480 HydrophobicContact CE1-CG2 3.77Å
481L88.5Confident84.6Confident25 Ų2557.7 Ų57.713%0.13130%0.301CS..EExtended strand (participates in β ladder)trans-133.4131.4-175-159.3152000109.5P202 S465 L466 V483 W512P202-L481 WeakPolarHBondContact O-CD1 3.37Å; S465-L481 CarbonylContact C-O 3.53Å; S465-L481 WeakPolarHBondContact CA-O 3.36Å; L466-L481 PolarHBondContact N-O 3.17Å; L466-L481 PolarHBondContact O-N 2.75Å; L481-V483 HydrophobicContact CD2-CG2 4.18Å; L481-V483 WeakPolarHBondContact O-CG2 3.46Å; L481-W512 HydrophobicContact CD1-CE3 4.35Å; L481-W512 HydrophobicContact CD1-CZ3 4.08Å; L481-W512 HydrophobicContact CD2-CE3 3.92Å; L481-W512 HydrophobicContact CD2-CH2 3.28Å; L481-W512 HydrophobicContact CD2-CZ2 4.17Å; L481-W512 HydrophobicContact CD2-CZ3 3.14Å; L481-W512 HydrophobicContact CG-CZ3 4.26Å
482H89.9Confident85Confident100 Ų10056.6 Ų56.646%0.46330%0.295SS..EExtended strand (participates in β ladder)trans-81122.2175.2179.172.9000110.3Q464 H484 D485Q464-H482 PolarHBondContact O-ND1 3.35Å; Q464-H482 PolarHBondContact OE1-CE1 3.38Å; H482-H484 PolarHBondContact CE1-O 2.76Å; H482-H484 PolarHBondContact NE2-O 3.14Å; H482-D485 IonicContact NE2-OD1 3.67Å
483V87.5Confident85.6Confident2 Ų249.1 Ų49.11%0.01227%0.268CS..  trans-107.5-45.4-162.5-1780000112.9Q464 L466 L481 I488 T502 K510 W512Q464-V483 PolarHBondContact O-N 2.86Å; L466-V483 HydrophobicContact CB-CG2 3.39Å; L481-V483 HydrophobicContact CD2-CG2 4.18Å; L481-V483 WeakPolarHBondContact O-CG2 3.46Å; V483-I488 HydrophobicContact CB-CD1 4.12Å; V483-T502 HydrophobicContact CG1-CG2 3.81Å; V483-T502 WeakPolarHBondContact CG1-OG1 3.47Å; V483-K510 WeakPolarHBondContact O-CD 3.41Å; V483-K510 WeakPolarHBondContact O-CE 3.2Å; V483-K510 PolarHBondContact O-NZ 3.44Å; V483-W512 HydrophobicContact CB-CZ2 3.9Å; V483-W512 HydrophobicContact CG1-CH2 4.44Å; V483-W512 HydrophobicContact CG1-CZ2 3.35Å; V483-W512 HydrophobicContact CG2-CZ2 4.06Å
484H89.5Confident86.3Confident0 Ų047.4 Ų47.40%026%0.256CS..  trans-135.9160-175.4-71.5-87.1000110.9Q464 H482 I488 T502 A504 D506 L508Q464-H484 WeakPolarHBondContact CB-O 3.48Å; Q464-H484 PolarHBondContact OE1-O 3.46Å; H482-H484 PolarHBondContact CE1-O 2.76Å; H482-H484 PolarHBondContact NE2-O 3.14Å; H484-I488 HydrophobicContact CB-CD1 4.42Å; H484-I488 HydrophobicContact CB-CG1 3.98Å; H484-T502 PolarHBondContact NE2-O 3.43Å; H484-T502 PolarHBondContact NE2-OG1 2.94Å; H484-A504 HydrophobicContact CB-CB 3.74Å; H484-A504 VanDerWaalsContact CG-CB 3.41Å; H484-A504 WeakPolarHBondContact ND1-CB 3.21Å; H484-D506 IonicContact CE1-OD1 2.7Å; H484-D506 IonicContact CE1-OD2 3.71Å; H484-D506 IonicContact CG-OD2 3.6Å; H484-D506 IonicContact ND1-OD1 2.65Å; H484-D506 PolarHBondContact ND1-OD1 3.29Å; H484-D506 IonicContact ND1-OD2 2.8Å; H484-D506 PolarHBondContact ND1-OD2 2.99Å; H484-L508 PolarHBondContact CE1-O 3.23Å; H484-L508 VanDerWaalsContact CE1-O 3.26Å
485D86.5Confident86.9Confident117 Ų11747 Ų4763%0.62624%0.242SC*.SBendtrans-91.1-7.1178.4-56.2-47.6000112.5Q464 H482Q464-D485 PolarHBondContact NE2-O 3.21Å; Q464-D485 PolarHBondContact OE1-O 3.13Å; H482-D485 IonicContact NE2-OD1 3.67Å
486K89.3Confident87.4Confident107 Ų10751.7 Ų51.747%0.46526%0.261SS..SBendtrans-126173.5177.9-65.6-161.6-163.9169.30111.4I488 E505 D506K486-I488 PolarHBondContact O-N 2.8Å; K486-E505 HydrophobicContact CB-CB 4.39Å; K486-E505 HydrophobicContact CD-CB 4.35Å; K486-E505 PolarHBondContact NZ-O 3Å; K486-E505 VanDerWaalsContact NZ-O 3.12Å; K486-D506 HydrophobicContact CB-CB 4.05Å; K486-D506 HydrophobicContact CD-CB 4.1Å; K486-D506 HydrophobicContact CG-CB 3.96Å
487S89.3Confident87.6Confident47 Ų4748.2 Ų48.233%0.32925%0.247SC..  trans-50.9125.5174.7370000111A504 E505S487-A504 WeakPolarHBondContact O-CA 3.36Å; S487-A504 VanDerWaalsContact O-CB 3.29Å; S487-A504 WeakPolarHBondContact O-CB 3.26Å; S487-E505 PolarHBondContact O-N 3.09Å; S487-E505 PolarHBondContact OG-OE1 3.06Å; S487-E505 PolarHBondContact OG-OE2 3.18Å
488I91.4Very high87.7Confident5 Ų546.1 Ų46.13%0.02624%0.236CC..EExtended strand (participates in β ladder)trans-85.3137.4178.4-49.4171.3000107.9V446 V460 Q464 V483 H484 K486 Y503 A504V446-I488 WeakPolarHBondContact CG1-O 3.17Å; V460-I488 HydrophobicContact CG1-CB 3.45Å; V460-I488 VanDerWaalsContact CG1-CB 3.45Å; V460-I488 HydrophobicContact CG1-CD1 3.27Å; V460-I488 HydrophobicContact CG1-CG1 3.9Å; V460-I488 HydrophobicContact CG1-CG2 3.5Å; V460-I488 VanDerWaalsContact CG1-CG2 3.5Å; Q464-I488 VanDerWaalsContact C-CD1 3.45Å; Q464-I488 HydrophobicContact CB-CD1 4.37Å; V483-I488 HydrophobicContact CB-CD1 4.12Å; H484-I488 HydrophobicContact CB-CD1 4.42Å; H484-I488 HydrophobicContact CB-CG1 3.98Å; K486-I488 PolarHBondContact O-N 2.8Å; I488-Y503 VanDerWaalsContact CG2-O 3.22Å; I488-Y503 WeakPolarHBondContact CG2-O 3.35Å; I488-A504 HydrophobicContact CB-CB 4.41Å; I488-A504 HydrophobicContact CG1-CB 4.32Å; I488-A504 HydrophobicContact CG2-CB 4.39Å
489I90.7Very high88.1Confident35 Ų3541.5 Ų41.518%0.17921%0.214CC..EExtended strand (participates in β ladder)trans-95.5-40.7-175.5-60.3166.1000110H216 V217 E218 Y503 E505H216-I489 WeakPolarHBondContact CD2-CD1 3.3Å; V217-I489 WeakPolarHBondContact O-CD1 3.25Å; E218-I489 VanDerWaalsContact O-CG2 3.32Å; E218-I489 WeakPolarHBondContact O-CG2 3.46Å; I489-Y503 HydrophobicContact CB-CD2 3.86Å; I489-Y503 HydrophobicContact CB-CE2 3.85Å; I489-Y503 HydrophobicContact CG2-CD2 4.22Å; I489-Y503 HydrophobicContact CG2-CE2 3.77Å; I489-Y503 PolarHBondContact N-O 3.18Å; I489-E505 HydrophobicContact CD1-CG 3.85Å; I489-E505 HydrophobicContact CG1-CG 4.06Å
490G91.3Very high88.5Confident0 Ų038.7 Ų38.70%020%0.202CC..EExtended strand (participates in β ladder)trans-172.7-178.6177.100000115.3D447 Y503D447-G490 VanDerWaalsContact OD2-CA 3.3Å; D447-G490 WeakPolarHBondContact OD2-CA 3.39Å; G490-Y503 PolarHBondContact N-O 3.12Å; G490-Y503 PolarHBondContact O-N 3.34Å
491C93.1Very high88.8Confident8 Ų835.5 Ų35.55%0.05418%0.182CC..EExtended strand (participates in β ladder)trans-141.4150.7177.964.50000112.8D447 T449 V460 L500 A501 T502D447-C491 PolarHBondContact OD2-N 2.88Å; T449-C491 HydrophobicContact CG2-CB 4.38Å; V460-C491 HydrophobicContact CG2-CB 3.76Å; C491-L500 HydrophobicContact CB-CD1 4.36Å; C491-A501 CarbonylContact C-O 3.47Å; C491-A501 WeakPolarHBondContact CA-O 3.44Å; C491-T502 HydrophobicContact CB-CG2 4.28Å
492A92.6Very high89.1Confident11 Ų1134.3 Ų34.39%0.09118%0.176CC..EExtended strand (participates in β ladder)trans-140.3132.817800000110.8F222 A501F222-A492 HydrophobicContact CD2-CB 4.1Å; F222-A492 HydrophobicContact CE2-CB 4.32Å; F222-A492 WeakPolarHBondContact CE2-O 3.34Å; A492-A501 HydrophobicContact CB-CB 4.48Å; A492-A501 PolarHBondContact N-O 3.35Å; A492-A501 PolarHBondContact O-N 2.77Å
493H91.8Very high89.2Confident22 Ų2230.4 Ų30.410%0.10216%0.157CC..EExtended strand (participates in β ladder)trans-96.1144.6175.1-172.8-93.4000111.6F222 T449 L450 G452 Y458 Q497 L499 L500F222-H493 WeakPolarHBondContact CD2-O 3.44Å; T449-H493 HydrophobicContact CG2-CB 3.99Å; L450-H493 WeakPolarHBondContact O-CB 3.26Å; G452-H493 PolarHBondContact N-CE1 2.97Å; G452-H493 VanDerWaalsContact N-CE1 3.29Å; G452-H493 PolarHBondContact N-ND1 3.48Å; Y458-H493 AromaticContact CE2-CD2 3.67Å; H493-Q497 PolarHBondContact CE1-O 3.14Å; H493-L499 PolarHBondContact CD2-O 3.38Å; H493-L500 HydrophobicContact CB-CD1 4.38Å
494H89.5Confident89.5Confident3 Ų330.3 Ų30.31%0.01416%0.156CC..  trans-76.4133.5176.5-175.4-81.8000111.3F222 G226 F243 H496 Q497 L499F222-H494 HydrophobicContact CD1-CB 4.37Å; F222-H494 AromaticContact CD1-CD2 3.55Å; F222-H494 HydrophobicContact CD2-CB 4.24Å; F222-H494 HydrophobicContact CE1-CB 4.34Å; F222-H494 AromaticContact CE1-CD2 3.78Å; F222-H494 HydrophobicContact CE2-CB 4.23Å; F222-H494 HydrophobicContact CG-CB 4.3Å; F222-H494 HydrophobicContact CZ-CB 4.27Å; G226-H494 WeakPolarHBondContact CA-NE2 3.33Å; G226-H494 PolarHBondContact O-NE2 2.96Å; F243-H494 AromaticContact CE1-NE2 3.99Å; F243-H494 AromaticContact CZ-NE2 3.68Å; H494-H496 VanDerWaalsContact C-N 3.27Å; H494-H496 PolarHBondContact ND1-N 3Å; H494-H496 VanDerWaalsContact ND1-N 3.11Å; H494-H496 PolarHBondContact O-N 3.5Å; H494-H496 VanDerWaalsContact O-N 3.14Å; H494-Q497 WeakPolarHBondContact ND1-CB 3.29Å; H494-Q497 PolarHBondContact ND1-N 3.4Å; H494-L499 HydrophobicContact CB-CB 3.85Å; H494-L499 HydrophobicContact CB-CD2 4.47Å; H494-L499 WeakPolarHBondContact CB-O 3.49Å; H494-L499 PolarHBondContact N-O 3.02Å
495P83.9Confident89.5Confident48 Ų4834.6 Ų34.631%0.31218%0.177SC..THydrogen-bonded Turntrans-66.6-22.2-171.324.2-34.1000115S223S223-P495 WeakPolarHBondContact O-CG 3.45Å
496H81.5Confident89.6Confident112 Ų11230.7 Ų30.752%0.51916%0.156SC..THydrogen-bonded Turntrans-127.8-0.3-171.8-54.7-46.9000115.8P224 D225 H494P224-H496 PolarHBondContact O-NE2 2.71Å; D225-H496 PolarHBondContact O-CD2 2.49Å; H494-H496 VanDerWaalsContact C-N 3.27Å; H494-H496 PolarHBondContact ND1-N 3Å; H494-H496 VanDerWaalsContact ND1-N 3.11Å; H494-H496 PolarHBondContact O-N 3.5Å; H494-H496 VanDerWaalsContact O-N 3.14Å
497Q82.1Confident89.4Confident76 Ų7625.8 Ų25.836%0.35514%0.136SC..SBendtrans-139.8150.4-176.3-66.7-174.1200107.4H493 H494 L499H493-Q497 PolarHBondContact CE1-O 3.14Å; H494-Q497 WeakPolarHBondContact ND1-CB 3.29Å; H494-Q497 PolarHBondContact ND1-N 3.4Å; Q497-L499 HydrophobicContact CB-CB 4.45Å; Q497-L499 PolarHBondContact O-N 3.39Å
498N83.9Confident89.5Confident22 Ų2224.8 Ų24.812%0.11813%0.126CC..SBendtrans-75.677.1172.5-64.2-28.5000108.9D198 E199 P514D198-N498 PolarHBondContact O-ND2 3.49Å; E199-N498 WeakPolarHBondContact CA-ND2 3.42Å; N498-P514 HydrophobicContact CB-CG 4.04Å; N498-P514 WeakPolarHBondContact O-CD 3.37Å
499L88.2Confident89.6Confident3 Ų324.5 Ų24.52%0.01613%0.125CC..  trans-138.2124-178-173.378.6000108.6F222 F243 H493 H494 Q497 L511 W512 K513F222-L499 HydrophobicContact CE1-CD2 4.11Å; F222-L499 HydrophobicContact CZ-CD2 3.97Å; F243-L499 HydrophobicContact CB-CD2 4.18Å; F243-L499 HydrophobicContact CD2-CD2 3.56Å; F243-L499 HydrophobicContact CE2-CD2 4.29Å; F243-L499 HydrophobicContact CG-CD2 4.14Å; H493-L499 PolarHBondContact CD2-O 3.38Å; H494-L499 HydrophobicContact CB-CB 3.85Å; H494-L499 HydrophobicContact CB-CD2 4.47Å; H494-L499 WeakPolarHBondContact CB-O 3.49Å; H494-L499 PolarHBondContact N-O 3.02Å; Q497-L499 HydrophobicContact CB-CB 4.45Å; Q497-L499 PolarHBondContact O-N 3.39Å; L499-L511 HydrophobicContact CD1-CB 4.23Å; L499-L511 HydrophobicContact CD2-CD2 4.33Å; L499-L511 HydrophobicContact CG-CD2 4.48Å; L499-W512 WeakPolarHBondContact CA-O 3.14Å; L499-K513 HydrophobicContact CD1-CD 4.38Å; L499-K513 HydrophobicContact CD1-CG 3.57Å
500L91.8Very high89.6Confident3 Ų324.3 Ų24.32%0.01612%0.123CC..EExtended strand (participates in β ladder)trans-113.1129.3178.2-178.472.8000109.7P202 T449 Y458 L466 C491 H493 T502 L511 W512P202-L500 HydrophobicContact CG-CD2 4.06Å; T449-L500 HydrophobicContact CG2-CD1 3.4Å; Y458-L500 HydrophobicContact CD1-CD2 4.48Å; Y458-L500 HydrophobicContact CD2-CD1 4.09Å; Y458-L500 HydrophobicContact CG-CD1 4.3Å; Y458-L500 HydrophobicContact CG-CD2 4.23Å; L466-L500 HydrophobicContact CD1-CD2 3.75Å; L466-L500 HydrophobicContact CD2-CD2 3.37Å; L466-L500 HydrophobicContact CG-CD2 4.21Å; C491-L500 HydrophobicContact CB-CD1 4.36Å; H493-L500 HydrophobicContact CB-CD1 4.38Å; L500-T502 HydrophobicContact CD2-CG2 4.25Å; L500-T502 HydrophobicContact CG-CG2 4.36Å; L500-L511 CarbonylContact O-C 3.57Å; L500-L511 WeakPolarHBondContact O-CA 3.49Å; L500-W512 HydrophobicContact CB-CB 4.33Å; L500-W512 PolarHBondContact N-O 3.17Å; L500-W512 PolarHBondContact O-N 3.04Å
501A92.8Very high89.7Confident0 Ų024.3 Ų24.30%012%0.123CC..EExtended strand (participates in β ladder)trans-98.5133.9169.900000110.2F222 C491 A492 L509 K510 L511F222-A501 HydrophobicContact CE2-CB 3.65Å; F222-A501 HydrophobicContact CZ-CB 3.88Å; C491-A501 CarbonylContact C-O 3.47Å; C491-A501 WeakPolarHBondContact CA-O 3.44Å; A492-A501 HydrophobicContact CB-CB 4.48Å; A492-A501 PolarHBondContact N-O 3.35Å; A492-A501 PolarHBondContact O-N 2.77Å; A501-L509 HydrophobicContact CB-CD2 4.21Å; A501-K510 WeakPolarHBondContact CA-O 3.33Å; A501-L511 HydrophobicContact CB-CD2 3.51Å
502T93.6Very high89.5Confident0 Ų024.5 Ų24.50%012%0.123CC..EExtended strand (participates in β ladder)trans-126.1143.3170.862.30000109V483 H484 C491 L500 L509 K510 W512V483-T502 HydrophobicContact CG1-CG2 3.81Å; V483-T502 WeakPolarHBondContact CG1-OG1 3.47Å; H484-T502 PolarHBondContact NE2-O 3.43Å; H484-T502 PolarHBondContact NE2-OG1 2.94Å; C491-T502 HydrophobicContact CB-CG2 4.28Å; L500-T502 HydrophobicContact CD2-CG2 4.25Å; L500-T502 HydrophobicContact CG-CG2 4.36Å; T502-L509 CarbonylContact O-C 3.5Å; T502-L509 VanDerWaalsContact O-CA 3.32Å; T502-L509 WeakPolarHBondContact O-CA 3.47Å; T502-K510 PolarHBondContact N-O 2.65Å; T502-K510 PolarHBondContact O-N 2.8Å; T502-W512 PolarHBondContact OG1-NE1 2.73Å
503Y94Very high89.2Confident17 Ų1728.4 Ų28.47%0.06714%0.138CC..EExtended strand (participates in β ladder)trans-142.1141.7179.852-89.3000111.1V217 E218 A220 I488 I489 G490 L508V217-Y503 HydrophobicContact CB-CD2 4.34Å; V217-Y503 HydrophobicContact CB-CG 4.42Å; V217-Y503 HydrophobicContact CG1-CD2 4.01Å; V217-Y503 HydrophobicContact CG1-CG 4.06Å; V217-Y503 WeakPolarHBondContact O-CD2 3.3Å; E218-Y503 WeakPolarHBondContact O-CE2 3.2Å; A220-Y503 HydrophobicContact CB-CD1 3.52Å; A220-Y503 HydrophobicContact CB-CE1 3.55Å; A220-Y503 HydrophobicContact CB-CG 4.3Å; I488-Y503 VanDerWaalsContact CG2-O 3.22Å; I488-Y503 WeakPolarHBondContact CG2-O 3.35Å; I489-Y503 HydrophobicContact CB-CD2 3.86Å; I489-Y503 HydrophobicContact CB-CE2 3.85Å; I489-Y503 HydrophobicContact CG2-CD2 4.22Å; I489-Y503 HydrophobicContact CG2-CE2 3.77Å; I489-Y503 PolarHBondContact N-O 3.18Å; G490-Y503 PolarHBondContact N-O 3.12Å; G490-Y503 PolarHBondContact O-N 3.34Å; Y503-L508 WeakPolarHBondContact CA-O 3.44Å
504A92.1Very high88.7Confident0 Ų030.6 Ų30.60%015%0.154CC..EExtended strand (participates in β ladder)trans-140.8170.9-170.300000112.4H484 S487 I488 D506 G507 L508H484-A504 HydrophobicContact CB-CB 3.74Å; H484-A504 VanDerWaalsContact CG-CB 3.41Å; H484-A504 WeakPolarHBondContact ND1-CB 3.21Å; S487-A504 WeakPolarHBondContact O-CA 3.36Å; S487-A504 VanDerWaalsContact O-CB 3.29Å; S487-A504 WeakPolarHBondContact O-CB 3.26Å; I488-A504 HydrophobicContact CB-CB 4.41Å; I488-A504 HydrophobicContact CG1-CB 4.32Å; I488-A504 HydrophobicContact CG2-CB 4.39Å; A504-D506 WeakPolarHBondContact CB-OD1 3.33Å; A504-D506 PolarHBondContact O-N 3.17Å; A504-D506 VanDerWaalsContact O-N 3.08Å; A504-G507 PolarHBondContact O-N 2.94Å; A504-L508 PolarHBondContact N-O 2.9Å
505E89.5Confident88.7Confident91 Ų9132 Ų3243%0.42516%0.161SC..THydrogen-bonded Turntrans-67.2-2.2175.7-70.1-179.5-141.900113.9K486 S487 I489 G507K486-E505 HydrophobicContact CB-CB 4.39Å; K486-E505 HydrophobicContact CD-CB 4.35Å; K486-E505 PolarHBondContact NZ-O 3Å; K486-E505 VanDerWaalsContact NZ-O 3.12Å; S487-E505 PolarHBondContact O-N 3.09Å; S487-E505 PolarHBondContact OG-OE1 3.06Å; S487-E505 PolarHBondContact OG-OE2 3.18Å; I489-E505 HydrophobicContact CD1-CG 3.85Å; I489-E505 HydrophobicContact CG1-CG 4.06Å; E505-G507 PolarHBondContact O-N 3.43Å
506D88.4Confident89Confident34 Ų3431.2 Ų31.218%0.18215%0.153CC..THydrogen-bonded Turntrans-75.6-6.6170.964.23.1000112.6H484 K486 A504 L508H484-D506 IonicContact CE1-OD1 2.7Å; H484-D506 IonicContact CE1-OD2 3.71Å; H484-D506 IonicContact CG-OD2 3.6Å; H484-D506 IonicContact ND1-OD1 2.65Å; H484-D506 PolarHBondContact ND1-OD1 3.29Å; H484-D506 IonicContact ND1-OD2 2.8Å; H484-D506 PolarHBondContact ND1-OD2 2.99Å; K486-D506 HydrophobicContact CB-CB 4.05Å; K486-D506 HydrophobicContact CD-CB 4.1Å; K486-D506 HydrophobicContact CG-CB 3.96Å; A504-D506 WeakPolarHBondContact CB-OD1 3.33Å; A504-D506 PolarHBondContact O-N 3.17Å; A504-D506 VanDerWaalsContact O-N 3.08Å; D506-L508 VanDerWaalsContact C-N 3.27Å; D506-L508 HydrophobicContact CB-CG 4.36Å; D506-L508 WeakPolarHBondContact OD1-CA 3.3Å; D506-L508 VanDerWaalsContact OD1-CB 3.26Å; D506-L508 WeakPolarHBondContact OD1-CB 3.5Å; D506-L508 PolarHBondContact OD1-N 3Å; D506-L508 WeakPolarHBondContact OD2-CD1 3.18Å
507G86.7Confident89.4Confident5 Ų526.7 Ų26.75%0.05213%0.133CC..SBendtrans78.212.8-177.500000113.3V211 A504 E505V211-G507 PolarHBondContact N-O 2.85Å; A504-G507 PolarHBondContact O-N 2.94Å; E505-G507 PolarHBondContact O-N 3.43Å
508L90.8Very high89.8Confident25 Ų2523.8 Ų23.813%0.13112%0.119CC..EExtended strand (participates in β ladder)trans-103.6134.8178-52.1-178.5000110.2T208 I209 R210 H484 Y503 A504 D506 K510T208-L508 HydrophobicContact CG2-CB 4.35Å; T208-L508 HydrophobicContact CG2-CD2 4.14Å; I209-L508 WeakPolarHBondContact O-CA 3.48Å; R210-L508 HydrophobicContact CB-CD2 4.5Å; R210-L508 HydrophobicContact CG-CD2 3.67Å; H484-L508 PolarHBondContact CE1-O 3.23Å; H484-L508 VanDerWaalsContact CE1-O 3.26Å; Y503-L508 WeakPolarHBondContact CA-O 3.44Å; A504-L508 PolarHBondContact N-O 2.9Å; D506-L508 VanDerWaalsContact C-N 3.27Å; D506-L508 HydrophobicContact CB-CG 4.36Å; D506-L508 WeakPolarHBondContact OD1-CA 3.3Å; D506-L508 VanDerWaalsContact OD1-CB 3.26Å; D506-L508 WeakPolarHBondContact OD1-CB 3.5Å; D506-L508 PolarHBondContact OD1-N 3Å; D506-L508 WeakPolarHBondContact OD2-CD1 3.18Å; L508-K510 HydrophobicContact CB-CG 4.49Å
509L92.3Very high90.2Very high0 Ų023.9 Ų23.90%012%0.12CC..EExtended strand (participates in β ladder)trans-110.7111.6162.5-172.2165.6000107.5I209 A220 L229 A501 T502 L511I209-L509 HydrophobicContact CB-CB 4.19Å; I209-L509 HydrophobicContact CD1-CD2 4.19Å; I209-L509 PolarHBondContact N-O 3.05Å; I209-L509 PolarHBondContact O-N 2.52Å; A220-L509 HydrophobicContact CB-CD1 3.76Å; L229-L509 HydrophobicContact CD2-CD1 4.31Å; L229-L509 HydrophobicContact CD2-CD2 3.89Å; A501-L509 HydrophobicContact CB-CD2 4.21Å; T502-L509 CarbonylContact O-C 3.5Å; T502-L509 VanDerWaalsContact O-CA 3.32Å; T502-L509 WeakPolarHBondContact O-CA 3.47Å; L509-L511 HydrophobicContact CD2-CD2 3.98Å; L509-L511 HydrophobicContact CD2-CG 4.09Å
510K92.3Very high90.3Very high31 Ų3125.3 Ų25.314%0.13513%0.127CC..EExtended strand (participates in β ladder)trans-101.1134.7-178.5-66.3179.6-175.8177.60109.9T208 V483 A501 T502 L508 W512T208-K510 HydrophobicContact CG2-CG 4.1Å; V483-K510 WeakPolarHBondContact O-CD 3.41Å; V483-K510 WeakPolarHBondContact O-CE 3.2Å; V483-K510 PolarHBondContact O-NZ 3.44Å; A501-K510 WeakPolarHBondContact CA-O 3.33Å; T502-K510 PolarHBondContact N-O 2.65Å; T502-K510 PolarHBondContact O-N 2.8Å; L508-K510 HydrophobicContact CB-CG 4.49Å; K510-W512 HydrophobicContact CB-CZ2 4.22Å; K510-W512 HydrophobicContact CD-CZ2 3.91Å
511L91.8Very high90.2Very high0 Ų026.9 Ų26.90%013%0.134CC..EExtended strand (participates in β ladder)trans-107.2124.5174.5-66.4176.4000109.2A206 V207 I209 F222 L229 F243 L499 L500 A501 L509A206-L511 PolarHBondContact N-O 3.17Å; V207-L511 HydrophobicContact CB-CB 4.19Å; V207-L511 HydrophobicContact CB-CD1 4.16Å; V207-L511 HydrophobicContact CG1-CD1 4.42Å; V207-L511 PolarHBondContact N-O 3.22Å; V207-L511 PolarHBondContact O-N 3.5Å; I209-L511 HydrophobicContact CD1-CD1 4.39Å; F222-L511 HydrophobicContact CZ-CD2 3.9Å; L229-L511 HydrophobicContact CD2-CD1 4.29Å; L229-L511 HydrophobicContact CD2-CD2 4.02Å; F243-L511 HydrophobicContact CB-CD1 3.74Å; F243-L511 WeakPolarHBondContact O-CD1 3.19Å; L499-L511 HydrophobicContact CD1-CB 4.23Å; L499-L511 HydrophobicContact CD2-CD2 4.33Å; L499-L511 HydrophobicContact CG-CD2 4.48Å; L500-L511 CarbonylContact O-C 3.57Å; L500-L511 WeakPolarHBondContact O-CA 3.49Å; A501-L511 HydrophobicContact CB-CD2 3.51Å; L509-L511 HydrophobicContact CD2-CD2 3.98Å; L509-L511 HydrophobicContact CD2-CG 4.09Å
512W89.8Confident90Very high12 Ų1228.9 Ų28.95%0.04515%0.145CC..EExtended strand (participates in β ladder)trans-111133.6-173.8-57.285.5000110.5P202 T204 V205 L481 V483 L499 L500 T502 K510P202-W512 HydrophobicContact CB-CB 3.63Å; T204-W512 WeakPolarHBondContact O-CA 2.95Å; V205-W512 HydrophobicContact CB-CE3 4.48Å; V205-W512 HydrophobicContact CB-CZ3 4.37Å; V205-W512 HydrophobicContact CG2-CD2 4.15Å; V205-W512 HydrophobicContact CG2-CE3 3.66Å; V205-W512 HydrophobicContact CG2-CH2 3.27Å; V205-W512 HydrophobicContact CG2-CZ2 3.76Å; V205-W512 HydrophobicContact CG2-CZ3 3.19Å; L481-W512 HydrophobicContact CD1-CE3 4.35Å; L481-W512 HydrophobicContact CD1-CZ3 4.08Å; L481-W512 HydrophobicContact CD2-CE3 3.92Å; L481-W512 HydrophobicContact CD2-CH2 3.28Å; L481-W512 HydrophobicContact CD2-CZ2 4.17Å; L481-W512 HydrophobicContact CD2-CZ3 3.14Å; L481-W512 HydrophobicContact CG-CZ3 4.26Å; V483-W512 HydrophobicContact CB-CZ2 3.9Å; V483-W512 HydrophobicContact CG1-CH2 4.44Å; V483-W512 HydrophobicContact CG1-CZ2 3.35Å; V483-W512 HydrophobicContact CG2-CZ2 4.06Å; L499-W512 WeakPolarHBondContact CA-O 3.14Å; L500-W512 HydrophobicContact CB-CB 4.33Å; L500-W512 PolarHBondContact N-O 3.17Å; L500-W512 PolarHBondContact O-N 3.04Å; T502-W512 PolarHBondContact OG1-NE1 2.73Å; K510-W512 HydrophobicContact CB-CZ2 4.22Å; K510-W512 HydrophobicContact CD-CZ2 3.91Å
513K86.5Confident89.7Confident93 Ų9331.3 Ų31.340%0.40416%0.157SC..EExtended strand (participates in β ladder)trans-114.5154.8172.4-77.4-174.1-179.6-174.70109.9A203 T204 A206 L499A203-K513 PolarHBondContact N-O 3.21Å; T204-K513 PolarHBondContact N-O 3.01Å; T204-K513 PolarHBondContact O-N 3.4Å; A206-K513 HydrophobicContact CB-CB 4.22Å; A206-K513 HydrophobicContact CB-CD 3.73Å; A206-K513 HydrophobicContact CB-CG 3.71Å; L499-K513 HydrophobicContact CD1-CD 4.38Å; L499-K513 HydrophobicContact CD1-CG 3.57Å
514P81.8Confident89.3Confident68 Ų6832.6 Ų32.644%0.44217%0.165SC..  trans-58.80172.526.1-35.3000113.5K200 P201 A203 N498K200-P514 HydrophobicContact CB-CB 3.43Å; K200-P514 VanDerWaalsContact CB-CB 3.43Å; K200-P514 HydrophobicContact CB-CG 4.36Å; P201-P514 WeakPolarHBondContact O-CA 3.41Å; A203-P514 WeakPolarHBondContact CB-OXT 3.31Å; N498-P514 HydrophobicContact CB-CG 4.04Å; N498-P514 WeakPolarHBondContact O-CD 3.37Å

Retrieved 514 of 514 residues in 1291.5 ms (Link to these results)

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