A0A096NSW1_PAPAN Loading...

LLGL scribble cell polarity complex component 2

Part of a complex with GPSM2/LGN, PRKCI/aPKC and PARD6B/Par-6, which may ensure the correct organization and orientation of bipolar spindles for normal cell division. This complex plays roles in the initial phase of the establishment of epithelial cell polarity.

AlphaFold DB , UniProt , Accession A0A096NSW1, Species PAPAN (Papio anubis, Olive baboon), Gene LLGL2, Length 1,020 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
1M31.4Very low43.2Very low249 Ų249171.2 Ų171.2100%1.22782%0.824SS**  0104.30-71.7176-164.600109.2
2R31.3Very low45.5Very low247 Ų247165.7 Ų165.793%0.93281%0.809SS**  trans-104.2117.2165.5-78.7-176.2176.5-179.1-1.3106.4F4R2-F4 PolarHBondContact O-N 3.36Å
3R34.9Very low47.9Very low245 Ų245158.8 Ų158.893%0.92577%0.769SS**  trans-52.5128.1179.4-79.9175.1170.3171.1-4.1109.6L5R3-L5 PolarHBondContact O-N 3.24Å
4F36.7Very low50.5Low211 Ų211152.9 Ų152.993%0.92574%0.739SS**  trans-60.8101.9164.7-80.9-95.6000108.2R2 R6R2-F4 PolarHBondContact O-N 3.36Å; F4-R6 PolarHBondContact O-N 3.5Å
5L34.3Very low53Low166 Ų166152.3 Ų152.387%0.86973%0.726SS**  trans-65.1112.2159.4-85.2150.9000106.5R3R3-L5 PolarHBondContact O-N 3.24Å
6R37.9Very low55.3Low227 Ų227146.2 Ų146.286%0.85770%0.698SS**  trans-51.6134161.4-70.9179.8-177.4-178.3-1106.9F4 G8F4-R6 PolarHBondContact O-N 3.5Å; R6-G8 PolarHBondContact O-N 3.24Å
7P43.2Very low57.5Low126 Ų126139.5 Ų139.582%0.81867%0.666SS**  trans-59.5114.7174.6-13.726.8000107.4
8G39.7Very low59.4Low67 Ų67143 Ų14369%0.69167%0.671SS**  trans-56.3141171.500000109.4R6 D10R6-G8 PolarHBondContact O-N 3.24Å; G8-D10 PolarHBondContact O-N 3.11Å
9H50.3Low61.3Low174 Ų174136.6 Ų136.681%0.80664%0.642SS**  trans-64.395.3173.3-151.948.2000107.4P11H9-P11 WeakPolarHBondContact O-CD 3.37Å
10D66.3Low63Low81 Ų81129.9 Ų129.943%0.43361%0.61SS.*  trans-84.3102.8177.7179.9-6.7000108.7G8 V12 R13 E14G8-D10 PolarHBondContact O-N 3.11Å; D10-V12 PolarHBondContact O-N 3.38Å; D10-V12 WeakPolarHBondContact OD1-CB 3.3Å; D10-V12 PolarHBondContact OD1-N 2.85Å; D10-R13 HydrophobicContact CB-CB 4.05Å; D10-R13 PolarHBondContact O-N 3.15Å; D10-R13 PolarHBondContact OD1-N 2.94Å; D10-E14 PolarHBondContact O-N 3.4Å
11P69.4Low64.7Low90 Ų90124.2 Ų124.258%0.58458%0.584SS**Hα-helixtrans-66.3-23.9-174.629-35.7000112.6H9 R15H9-P11 WeakPolarHBondContact O-CD 3.37Å; P11-R15 WeakPolarHBondContact O-CB 3.14Å; P11-R15 PolarHBondContact O-N 3.24Å; P11-R15 VanDerWaalsContact O-N 3.14Å
12V70.7Confident67.8Low105 Ų105116.6 Ų116.664%0.63655%0.545SS*.Hα-helixtrans-72-41.2178.2-179.40000109.8D10 R15 L16D10-V12 PolarHBondContact O-N 3.38Å; D10-V12 WeakPolarHBondContact OD1-CB 3.3Å; D10-V12 PolarHBondContact OD1-N 2.85Å; V12-R15 WeakPolarHBondContact O-CB 3.33Å; V12-R15 PolarHBondContact O-N 3.07Å; V12-L16 PolarHBondContact O-N 2.77Å
13R76Confident70.9Confident77 Ų77107 Ų10729%0.29151%0.51SS..Hα-helixtrans-69.8-39.7178.6-168.5178.3-178135.410.9113D10 R15 L16 K17D10-R13 HydrophobicContact CB-CB 4.05Å; D10-R13 PolarHBondContact O-N 3.15Å; D10-R13 PolarHBondContact OD1-N 2.94Å; R13-R15 VanDerWaalsContact C-N 3.28Å; R13-R15 PolarHBondContact O-N 2.83Å; R13-L16 PolarHBondContact O-N 3.26Å; R13-K17 WeakPolarHBondContact O-CG 3.45Å; R13-K17 PolarHBondContact O-N 2.82Å
14E84.4Confident73.9Confident76 Ų7698 Ų9836%0.35548%0.48SS..Hα-helixtrans-66.8-32.3174.3-71.8-57.2133.600112D10 K17 R18D10-E14 PolarHBondContact O-N 3.4Å; E14-K17 WeakPolarHBondContact OE1-CE 3.31Å; E14-K17 IonicContact OE1-NZ 3.35Å; E14-K17 PolarHBondContact OE1-NZ 3.29Å; E14-K17 IonicContact OE2-NZ 3.1Å; E14-R18 PolarHBondContact O-N 2.79Å
15R87.9Confident76.9Confident144 Ų14492.2 Ų92.254%0.54346%0.455SS..Hα-helixtrans-65.3-47.3171.3-170.4-178.2-62.2-174.3-1.8111.5P11 V12 R13 K17 R18 D19 R855P11-R15 WeakPolarHBondContact O-CB 3.14Å; P11-R15 PolarHBondContact O-N 3.24Å; P11-R15 VanDerWaalsContact O-N 3.14Å; V12-R15 WeakPolarHBondContact O-CB 3.33Å; V12-R15 PolarHBondContact O-N 3.07Å; R13-R15 VanDerWaalsContact C-N 3.28Å; R13-R15 PolarHBondContact O-N 2.83Å; R15-K17 VanDerWaalsContact C-N 3.28Å; R15-K17 PolarHBondContact O-N 3.31Å; R15-R18 PolarHBondContact O-N 3Å; R15-R18 VanDerWaalsContact O-N 3.07Å; R15-D19 VanDerWaalsContact O-CG 3.22Å; R15-D19 PolarHBondContact O-N 3.31Å; R15-R855 VanDerWaalsContact CD-NH1 3.27Å
16L90.6Very high79.9Confident54 Ų5485.1 Ų85.128%0.28342%0.418SS..Hα-helixtrans-58.2-40176.7-177.862.7000112V12 R13 R18 D19 L20 Y859V12-L16 PolarHBondContact O-N 2.77Å; R13-L16 PolarHBondContact O-N 3.26Å; L16-R18 VanDerWaalsContact C-N 3.33Å; L16-R18 PolarHBondContact O-N 3.35Å; L16-D19 WeakPolarHBondContact O-CB 3.15Å; L16-D19 PolarHBondContact O-N 2.94Å; L16-D19 VanDerWaalsContact O-N 3.09Å; L16-L20 HydrophobicContact CD1-CD1 3.98Å; L16-L20 HydrophobicContact CD1-CG 4.17Å; L16-L20 HydrophobicContact CG-CD1 3.91Å; L16-L20 HydrophobicContact CG-CG 4.45Å; L16-L20 WeakPolarHBondContact O-CG 3.36Å; L16-L20 PolarHBondContact O-N 2.95Å; L16-L20 VanDerWaalsContact O-N 3.08Å; L16-Y859 HydrophobicContact CD1-CE1 4.23Å
17K92Very high82.7Confident33 Ų3374.9 Ų74.914%0.14338%0.381CS..Hα-helixtrans-57.9-42.7174-73.8-179.7-175.4177.10112.8R13 E14 R15 D19 L20 F21 Q884R13-K17 WeakPolarHBondContact O-CG 3.45Å; R13-K17 PolarHBondContact O-N 2.82Å; E14-K17 WeakPolarHBondContact OE1-CE 3.31Å; E14-K17 IonicContact OE1-NZ 3.35Å; E14-K17 PolarHBondContact OE1-NZ 3.29Å; E14-K17 IonicContact OE2-NZ 3.1Å; R15-K17 VanDerWaalsContact C-N 3.28Å; R15-K17 PolarHBondContact O-N 3.31Å; K17-D19 VanDerWaalsContact C-N 3.27Å; K17-D19 PolarHBondContact O-N 2.82Å; K17-L20 PolarHBondContact O-N 3.48Å; K17-F21 HydrophobicContact CB-CD2 4.04Å; K17-F21 HydrophobicContact CB-CE2 4.39Å; K17-F21 HydrophobicContact CG-CD2 4.22Å; K17-F21 HydrophobicContact CG-CE2 4.16Å; K17-F21 WeakPolarHBondContact O-CD2 3.46Å; K17-F21 PolarHBondContact O-N 3.23Å; K17-Q884 WeakPolarHBondContact CE-O 3.39Å; K17-Q884 VanDerWaalsContact CE-OE1 3.24Å; K17-Q884 PolarHBondContact NZ-O 3.08Å; K17-Q884 VanDerWaalsContact NZ-O 3.13Å
18R92.4Very high85.3Confident202 Ų20271.1 Ų71.176%0.76235%0.352SS*.Hα-helixtrans-69.4-27.1177-67.2-179-177.5-178.20112.7E14 R15 L16 L20 T925E14-R18 PolarHBondContact O-N 2.79Å; R15-R18 PolarHBondContact O-N 3Å; R15-R18 VanDerWaalsContact O-N 3.07Å; L16-R18 VanDerWaalsContact C-N 3.33Å; L16-R18 PolarHBondContact O-N 3.35Å; R18-L20 VanDerWaalsContact C-N 3.34Å; R18-T925 WeakPolarHBondContact O-CG2 3.38Å
19D94.4Very high88.2Confident22 Ų2268 Ų6812%0.11832%0.32CS..Hα-helixtrans-76.2-24.9177.8-61.5-26.8000111.6R15 L16 K17 R854 R855 T925R15-D19 VanDerWaalsContact O-CG 3.22Å; R15-D19 PolarHBondContact O-N 3.31Å; L16-D19 WeakPolarHBondContact O-CB 3.15Å; L16-D19 PolarHBondContact O-N 2.94Å; L16-D19 VanDerWaalsContact O-N 3.09Å; K17-D19 VanDerWaalsContact C-N 3.27Å; K17-D19 PolarHBondContact O-N 2.82Å; D19-R854 PolarHBondContact O-N 3.45Å; D19-R855 VanDerWaalsContact CG-NH2 3.3Å; D19-R855 IonicContact OD1-CZ 3.88Å; D19-R855 IonicContact OD1-NH1 3.31Å; D19-R855 IonicContact OD1-NH2 3.86Å; D19-R855 PolarHBondContact OD1-NH2 2.9Å; D19-R855 IonicContact OD2-CZ 2.79Å; D19-R855 IonicContact OD2-NE 3.39Å; D19-R855 IonicContact OD2-NH1 2.75Å; D19-R855 PolarHBondContact OD2-NH1 3.08Å; D19-R855 IonicContact OD2-NH2 3.6Å; D19-R855 PolarHBondContact OD2-NH2 2.8Å; D19-T925 PolarHBondContact O-OG1 3.15Å
20L96.2Very high90.4Very high2 Ų260.4 Ų60.41%0.0129%0.288CS..Hα-helixtrans-104.7-40.3-176.6-63.1175.6000114.2L16 K17 R18 F851 T925L16-L20 HydrophobicContact CD1-CD1 3.98Å; L16-L20 HydrophobicContact CD1-CG 4.17Å; L16-L20 HydrophobicContact CG-CD1 3.91Å; L16-L20 HydrophobicContact CG-CG 4.45Å; L16-L20 WeakPolarHBondContact O-CG 3.36Å; L16-L20 PolarHBondContact O-N 2.95Å; L16-L20 VanDerWaalsContact O-N 3.08Å; K17-L20 PolarHBondContact O-N 3.48Å; R18-L20 VanDerWaalsContact C-N 3.34Å; L20-F851 HydrophobicContact CB-CB 4.31Å; L20-F851 HydrophobicContact CD2-CB 4.29Å; L20-F851 WeakPolarHBondContact CD2-O 3.11Å; L20-T925 PolarHBondContact O-N 2.89Å
21F97.7Very high92Very high11 Ų1156.6 Ų56.65%0.04827%0.268CS..EExtended strand (participates in β ladder)trans-118.7126-167.8-42.6-58.8000112.5K17 F851 H863 V875 Q884 V885 L923K17-F21 HydrophobicContact CB-CD2 4.04Å; K17-F21 HydrophobicContact CB-CE2 4.39Å; K17-F21 HydrophobicContact CG-CD2 4.22Å; K17-F21 HydrophobicContact CG-CE2 4.16Å; K17-F21 WeakPolarHBondContact O-CD2 3.46Å; K17-F21 PolarHBondContact O-N 3.23Å; F21-F851 AromaticContact CD1-CD1 3.61Å; F21-F851 HydrophobicContact CD1-CD1 3.61Å; F21-F851 AromaticContact CD1-CE1 3.86Å; F21-F851 HydrophobicContact CD1-CE1 3.86Å; F21-F851 HydrophobicContact CD1-CG 4.04Å; F21-F851 HydrophobicContact CD1-CZ 4.47Å; F21-F851 HydrophobicContact CE1-CB 4.04Å; F21-F851 AromaticContact CE1-CD1 3.65Å; F21-F851 HydrophobicContact CE1-CD1 3.65Å; F21-F851 AromaticContact CE1-CD2 3.9Å; F21-F851 HydrophobicContact CE1-CD2 3.9Å; F21-F851 HydrophobicContact CE1-CE1 4.03Å; F21-F851 HydrophobicContact CE1-CE2 4.26Å; F21-F851 AromaticContact CE1-CG 3.57Å; F21-F851 HydrophobicContact CE1-CG 3.57Å; F21-F851 HydrophobicContact CE1-CZ 4.32Å; F21-H863 AromaticContact CE1-CD2 3.66Å; F21-H863 AromaticContact CZ-CD2 3.39Å; F21-H863 WeakPolarHBondContact CZ-CD2 3.48Å; F21-H863 AromaticContact CZ-NE2 3.62Å; F21-V875 HydrophobicContact CD1-CG1 4.32Å; F21-V875 HydrophobicContact CD1-CG2 4.29Å; F21-V875 HydrophobicContact CE1-CG1 3.75Å; F21-V875 HydrophobicContact CZ-CG1 3.95Å; F21-Q884 HydrophobicContact CD2-CB 4.46Å; F21-Q884 HydrophobicContact CE2-CB 3.94Å; F21-Q884 HydrophobicContact CE2-CG 4.18Å; F21-Q884 HydrophobicContact CZ-CG 4.45Å; F21-V885 HydrophobicContact CB-CG1 4.48Å; F21-V885 HydrophobicContact CB-CG2 4.15Å; F21-V885 HydrophobicContact CD2-CG1 4.27Å; F21-V885 HydrophobicContact CD2-CG2 4.3Å; F21-V885 HydrophobicContact CG-CG2 4.17Å; F21-L923 WeakPolarHBondContact CA-O 3.44Å
22Q96.9Very high93.3Very high89 Ų8952.3 Ų52.342%0.41624%0.24SC..EExtended strand (participates in β ladder)trans-150.4128.7169.7-171.2176.9-2.200108.4N24 L923 T925Q22-N24 WeakPolarHBondContact CG-OD1 3.34Å; Q22-L923 PolarHBondContact N-O 3.27Å; Q22-L923 CarbonylContact O-C 3.53Å; Q22-L923 WeakPolarHBondContact O-CA 2.89Å; Q22-T925 HydrophobicContact CB-CG2 3.81Å
23F98Very high94.5Very high44 Ų4450.7 Ų50.719%0.19323%0.225CC..EExtended strand (participates in β ladder)trans-98.1124.3-178-179.8-99.8000111.7K25 I873 Y887 C889 F921 S922F23-K25 HydrophobicContact CE1-CG 4.4Å; F23-K25 HydrophobicContact CZ-CG 4.19Å; F23-I873 HydrophobicContact CE2-CD1 4.39Å; F23-Y887 HydrophobicContact CB-CD1 3.48Å; F23-Y887 VanDerWaalsContact CB-CD1 3.48Å; F23-Y887 HydrophobicContact CB-CD2 3.58Å; F23-Y887 HydrophobicContact CB-CE1 3.7Å; F23-Y887 HydrophobicContact CB-CE2 3.77Å; F23-Y887 HydrophobicContact CB-CG 3.41Å; F23-Y887 VanDerWaalsContact CB-CG 3.41Å; F23-Y887 HydrophobicContact CD1-CG 4.31Å; F23-Y887 HydrophobicContact CD2-CD2 4.15Å; F23-Y887 HydrophobicContact CD2-CG 4.15Å; F23-Y887 HydrophobicContact CG-CD1 4.12Å; F23-Y887 HydrophobicContact CG-CD2 4.03Å; F23-Y887 AromaticContact CG-CG 3.7Å; F23-Y887 HydrophobicContact CG-CG 3.7Å; F23-C889 HydrophobicContact CE2-CB 4.18Å; F23-C889 HydrophobicContact CZ-CB 3.73Å; F23-F921 HydrophobicContact CE2-CB 3.9Å; F23-F921 AromaticContact CE2-CD2 3.99Å; F23-F921 HydrophobicContact CE2-CD2 3.99Å; F23-F921 HydrophobicContact CE2-CG 4.12Å; F23-F921 HydrophobicContact CZ-CB 4.28Å; F23-S922 CarbonylContact C-O 3.44Å; F23-S922 VanDerWaalsContact CA-O 3.26Å; F23-S922 WeakPolarHBondContact CA-O 3.47Å
24N97.8Very high95.5Very high56 Ų5649 Ų4930%0.29922%0.221SC..EExtended strand (participates in β ladder)trans-141.3131.6175.9-70.688.2000109.4Q22 T26 F921 S922 L928Q22-N24 WeakPolarHBondContact CG-OD1 3.34Å; N24-T26 HydrophobicContact CB-CG2 4.17Å; N24-F921 CarbonylContact O-C 3.52Å; N24-F921 VanDerWaalsContact O-CA 3.24Å; N24-F921 WeakPolarHBondContact O-CA 3.25Å; N24-S922 PolarHBondContact N-O 3.29Å; N24-S922 PolarHBondContact O-N 3.03Å; N24-L928 HydrophobicContact CB-CD1 4Å
25K97.9Very high96.2Very high91 Ų9145.4 Ų45.440%0.39620%0.204SC..EExtended strand (participates in β ladder)trans-79.6132.1156.9-73.3162.4160.5-128.30106.7F23 Y911 E919 F921F23-K25 HydrophobicContact CE1-CG 4.4Å; F23-K25 HydrophobicContact CZ-CG 4.19Å; K25-Y911 PolarHBondContact NZ-OH 2.79Å; K25-E919 WeakPolarHBondContact CB-OE1 3.38Å; K25-E919 VanDerWaalsContact CD-OE1 3.25Å; K25-E919 WeakPolarHBondContact CD-OE1 3.32Å; K25-E919 VanDerWaalsContact CE-OE2 3.29Å; K25-E919 WeakPolarHBondContact CE-OE2 3.48Å; K25-E919 WeakPolarHBondContact CG-OE1 3.26Å; K25-E919 IonicContact NZ-OE1 3.56Å; K25-E919 PolarHBondContact NZ-OE1 2.99Å; K25-E919 IonicContact NZ-OE2 3.84Å; K25-E919 PolarHBondContact NZ-OE2 3.27Å; K25-F921 HydrophobicContact CG-CB 4.45Å
26T97.3Very high96.7Very high17 Ų1739.8 Ų39.810%0.10419%0.187CC..EExtended strand (participates in β ladder)trans-114.8-52.9-160.355.70000112.8N24 R920 L928 V929N24-T26 HydrophobicContact CB-CG2 4.17Å; T26-R920 PolarHBondContact N-O 3.23Å; T26-R920 WeakPolarHBondContact OG1-CG 3.39Å; T26-R920 PolarHBondContact OG1-O 3.28Å; T26-L928 HydrophobicContact CG2-CD1 3.74Å; T26-V929 VanDerWaalsContact CB-O 3.23Å; T26-V929 WeakPolarHBondContact CB-O 3.13Å; T26-V929 PolarHBondContact OG1-O 3.41Å
27V98Very high97.1Very high11 Ų1137.4 Ų37.47%0.06718%0.175CC..EExtended strand (participates in β ladder)trans-161.4152.6-174.854.50000110H29 E65 V455 R920 V929V27-H29 WeakPolarHBondContact CG1-NE2 3.32Å; V27-E65 WeakPolarHBondContact CG2-OE1 3.47Å; V27-V455 HydrophobicContact CG2-CG1 4.28Å; V27-R920 HydrophobicContact CG1-CB 4.11Å; V27-R920 PolarHBondContact O-N 3.36Å; V27-V929 WeakPolarHBondContact CG1-O 3.43Å
28E98.4Very high97.4Very high47 Ų4736.2 Ų36.222%0.2217%0.17CC..EExtended strand (participates in β ladder)trans-99.8137175-62.1177.6174.300110.2K57 M67 I913 F918 E919E28-K57 WeakPolarHBondContact OE2-CE 3.39Å; E28-K57 IonicContact OE2-NZ 3.77Å; E28-K57 PolarHBondContact OE2-NZ 3.37Å; E28-M67 WeakPolarHBondContact OE2-CE 3.44Å; E28-I913 HydrophobicContact CG-CD1 3.92Å; E28-I913 WeakPolarHBondContact OE1-CD1 3.35Å; E28-F918 CarbonylContact C-O 3.55Å; E28-F918 VanDerWaalsContact CA-O 3.31Å; E28-F918 WeakPolarHBondContact CA-O 3.43Å; E28-E919 HydrophobicContact CG-CG 4.38Å
29H98.5Very high97.7Very high3 Ų327 Ų271%0.01414%0.137CC..EExtended strand (participates in β ladder)trans-123.9118.9-174.5-68.7-84.4000110.6V27 G454 V455 L457 E917 F918 R920V27-H29 WeakPolarHBondContact CG1-NE2 3.32Å; H29-G454 PolarHBondContact CE1-O 3.18Å; H29-V455 PolarHBondContact CE1-O 2.74Å; H29-V455 PolarHBondContact ND1-O 2.72Å; H29-L457 HydrophobicContact CB-CB 3.8Å; H29-L457 HydrophobicContact CB-CD2 3.79Å; H29-L457 HydrophobicContact CB-CG 4.37Å; H29-L457 WeakPolarHBondContact ND1-CB 3.09Å; H29-E917 CarbonylContact O-C 3.52Å; H29-E917 VanDerWaalsContact O-CA 3.23Å; H29-E917 WeakPolarHBondContact O-CA 3.25Å; H29-E917 WeakPolarHBondContact O-CB 3.46Å; H29-F918 HydrophobicContact CB-CB 4.45Å; H29-F918 PolarHBondContact N-O 3.29Å; H29-F918 PolarHBondContact O-N 3.16Å; H29-R920 PolarHBondContact NE2-NE 3.19Å
30G98Very high97.9Very high13 Ų1327.4 Ų27.413%0.13414%0.137CC..EExtended strand (participates in β ladder)trans127.3-156.6176.300000112.2A380G30-A380 CarbonylContact C-O 3.52Å; G30-A380 WeakPolarHBondContact CA-O 3.46Å
31F98.6Very high97.9Very high1 Ų127.4 Ų27.40%0.00414%0.138CC..PPolyproline II helixtrans-97.7129.3-177-174.6-98.5000111.3H33 P35 L356 A357 E360 L361 A380 S916F31-H33 PolarHBondContact O-N 2.79Å; F31-P35 HydrophobicContact CE1-CG 3.8Å; F31-P35 HydrophobicContact CZ-CG 3.8Å; F31-L356 HydrophobicContact CE2-CD1 3.7Å; F31-L356 HydrophobicContact CZ-CD1 3.63Å; F31-A357 WeakPolarHBondContact CZ-O 3.42Å; F31-E360 VanDerWaalsContact CE2-C 3.43Å; F31-L361 HydrophobicContact CE2-CB 4.18Å; F31-A380 PolarHBondContact N-O 3.2Å; F31-S916 PolarHBondContact N-O 3.07Å; F31-S916 VanDerWaalsContact N-O 3.1Å; F31-S916 VanDerWaalsContact O-CB 3.3Å; F31-S916 WeakPolarHBondContact O-CB 3.38Å; F31-S916 PolarHBondContact O-OG 3.13Å
32P97.7Very high97.7Very high1 Ų130.8 Ų30.81%0.00616%0.161CC..PPolyproline II helixtrans-63.5135.1-176.525.4-33.9000112.4Q34 P35 I49 T51 K57 L379 E917P32-Q34 PolarHBondContact O-N 2.83Å; P32-P35 WeakPolarHBondContact O-CD 3.33Å; P32-I49 HydrophobicContact CG-CD1 4.41Å; P32-I49 HydrophobicContact CG-CG2 3.89Å; P32-T51 HydrophobicContact CB-CG2 3.99Å; P32-K57 HydrophobicContact CB-CD 4.11Å; P32-L379 VanDerWaalsContact CD-CD2 3.42Å; P32-L379 HydrophobicContact CG-CD2 4.26Å; P32-E917 WeakPolarHBondContact CA-OE2 3.26Å
33H96.4Very high97.5Very high70 Ų7029.9 Ų29.932%0.32416%0.164SC..SBendtrans-68.6131.4-178.5-168.251000113.2F31 E917F31-H33 PolarHBondContact O-N 2.79Å; H33-E917 PolarHBondContact N-OE1 2.95Å; H33-E917 VanDerWaalsContact N-OE1 3.15Å
34Q97.3Very high97.4Very high43 Ų4328.8 Ų28.820%0.20116%0.16CC..SBendtrans5363.9177.4-59.2-172.4-40.800112.7P32 R52P32-Q34 PolarHBondContact O-N 2.83Å; Q34-R52 HydrophobicContact CB-CB 4.28Å; Q34-R52 HydrophobicContact CB-CG 4.15Å; Q34-R52 PolarHBondContact O-N 3.45Å
35P98.5Very high97.3Very high0 Ų031.4 Ų31.40%017%0.166CC..EExtended strand (participates in β ladder)trans-57.7148.6168.928.7-35.2000110.2F31 P32 I49 G50 I333 L356 E358F31-P35 HydrophobicContact CE1-CG 3.8Å; F31-P35 HydrophobicContact CZ-CG 3.8Å; P32-P35 WeakPolarHBondContact O-CD 3.33Å; P35-I49 HydrophobicContact CB-CG2 4.04Å; P35-G50 CarbonylContact C-O 3.05Å; P35-G50 WeakPolarHBondContact CA-O 3.32Å; P35-I333 HydrophobicContact CB-CG1 4.46Å; P35-I333 HydrophobicContact CG-CG1 4.09Å; P35-I333 WeakPolarHBondContact O-CD1 3.48Å; P35-L356 HydrophobicContact CB-CD1 4.18Å; P35-L356 HydrophobicContact CB-CD2 3.91Å; P35-L356 HydrophobicContact CB-CG 4.19Å; P35-L356 HydrophobicContact CG-CD1 4.36Å; P35-L356 HydrophobicContact CG-CG 4.49Å; P35-E358 VanDerWaalsContact CD-O 3.25Å; P35-E358 WeakPolarHBondContact CD-O 3.32Å
36S98.5Very high97.4Very high26 Ų2627.1 Ų27.118%0.18215%0.147CC..EExtended strand (participates in β ladder)trans-139-14.2-176.856.60000114.2G50 T51 R52 V76 I333S36-G50 PolarHBondContact N-O 3.12Å; S36-G50 PolarHBondContact OG-O 2.79Å; S36-T51 WeakPolarHBondContact OG-CA 3.39Å; S36-T51 PolarHBondContact OG-O 3.41Å; S36-R52 PolarHBondContact OG-N 3.4Å; S36-V76 CarbonylContact C-O 3.51Å; S36-V76 WeakPolarHBondContact CB-O 3.28Å; S36-V76 PolarHBondContact OG-O 3.08Å; S36-I333 VanDerWaalsContact C-CG2 3.46Å
37A98.6Very high97.4Very high3 Ų326.3 Ų26.33%0.02514%0.142CC..EExtended strand (participates in β ladder)trans-149.2151.7174.800000111.3G50 V76 I79A37-G50 PolarHBondContact N-O 3.47Å; A37-G50 PolarHBondContact O-N 3.16Å; A37-V76 HydrophobicContact CB-CB 4.45Å; A37-V76 HydrophobicContact CB-CG1 3.99Å; A37-I79 HydrophobicContact CB-CD1 3.84Å; A37-I79 HydrophobicContact CB-CG1 3.91Å
38L98.7Very high97.5Very high9 Ų925.8 Ų25.85%0.04714%0.139CC..EExtended strand (participates in β ladder)trans-121.9143.3172.1-175.164.1000109L47 A48 I49 D334 T336 L356L38-L47 HydrophobicContact CD1-CD1 3.66Å; L38-L47 HydrophobicContact CD1-CG 4.08Å; L38-A48 CarbonylContact C-O 3.57Å; L38-A48 WeakPolarHBondContact CA-O 3.21Å; L38-I49 HydrophobicContact CD1-CG1 4.41Å; L38-D334 HydrophobicContact CB-CB 3.84Å; L38-D334 HydrophobicContact CD2-CB 4.42Å; L38-T336 HydrophobicContact CD2-CG2 4.4Å; L38-L356 HydrophobicContact CB-CB 4.42Å; L38-L356 HydrophobicContact CB-CD2 3.98Å; L38-L356 HydrophobicContact CD1-CB 4.09Å; L38-L356 HydrophobicContact CD1-CD2 4.05Å; L38-L356 HydrophobicContact CD2-CB 4.08Å; L38-L356 HydrophobicContact CG-CB 4.43Å
39G98.3Very high97.5Very high7 Ų723.5 Ų23.57%0.07213%0.129CC..EExtended strand (participates in β ladder)trans-141.5155.2167.300000110.2A48G39-A48 PolarHBondContact N-O 2.84Å; G39-A48 PolarHBondContact O-N 2.56Å
40Y98Very high97.5Very high31 Ų3123.4 Ų23.412%0.12213%0.128CC..EExtended strand (participates in β ladder)trans-146.7137.9175.5176.7-104.4000110.7P42 I46 L47 T336 L338 I422Y40-P42 HydrophobicContact CD1-CG 4.01Å; Y40-P42 VanDerWaalsContact CE1-CA 3.47Å; Y40-P42 HydrophobicContact CE1-CB 4.06Å; Y40-P42 HydrophobicContact CE1-CG 3.9Å; Y40-I46 WeakPolarHBondContact CA-O 3.4Å; Y40-I46 VanDerWaalsContact CD2-O 3.32Å; Y40-I46 WeakPolarHBondContact CD2-O 3.44Å; Y40-L47 HydrophobicContact CD2-CD1 4.2Å; Y40-T336 HydrophobicContact CG-CG2 4.35Å; Y40-L338 HydrophobicContact CD1-CD2 3.76Å; Y40-L338 HydrophobicContact CD2-CD2 4.2Å; Y40-L338 HydrophobicContact CE1-CD2 3.39Å; Y40-L338 HydrophobicContact CE2-CD2 3.88Å; Y40-L338 HydrophobicContact CG-CD2 4.14Å; Y40-L338 VanDerWaalsContact CZ-CD2 3.46Å; Y40-I422 HydrophobicContact CE2-CG1 4.48Å; Y40-I422 HydrophobicContact CE2-CG2 4.38Å
41S96.8Very high97.5Very high2 Ų223 Ų231%0.01412%0.123CC..EExtended strand (participates in β ladder)trans-104.5111.5170.5176.20000109.9S43 L44 R45 I46S41-S43 VanDerWaalsContact C-N 3.27Å; S41-S43 PolarHBondContact O-N 2.74Å; S41-S43 PolarHBondContact OG-OG 3.03Å; S41-L44 PolarHBondContact O-N 2.99Å; S41-L44 PolarHBondContact OG-N 3.08Å; S41-R45 VanDerWaalsContact O-CA 3.25Å; S41-R45 WeakPolarHBondContact O-CA 3.4Å; S41-R45 PolarHBondContact O-N 3.24Å; S41-I46 PolarHBondContact N-O 2.57Å; S41-I46 PolarHBondContact O-N 3.24Å
42P93.9Very high97.5Very high83 Ų8327.7 Ų27.754%0.53914%0.141SC..THydrogen-bonded Turntrans-61.5-35.6174-23.633.8000113Y40Y40-P42 HydrophobicContact CD1-CG 4.01Å; Y40-P42 VanDerWaalsContact CE1-CA 3.47Å; Y40-P42 HydrophobicContact CE1-CB 4.06Å; Y40-P42 HydrophobicContact CE1-CG 3.9Å
43S92.9Very high97.4Very high70 Ų7030.7 Ų30.749%0.4916%0.162SC..THydrogen-bonded Turntrans-70.1-35.4-179.259.40000113.7S41 G84S41-S43 VanDerWaalsContact C-N 3.27Å; S41-S43 PolarHBondContact O-N 2.74Å; S41-S43 PolarHBondContact OG-OG 3.03Å; S43-G84 PolarHBondContact OG-N 3Å
44L95.1Very high97.4Very high20 Ų2027.4 Ų27.411%0.10515%0.146CC..THydrogen-bonded Turntrans-97.5-14.6179.5-60.9177.6000112.8S41 I46 G424 V935S41-L44 PolarHBondContact O-N 2.99Å; S41-L44 PolarHBondContact OG-N 3.08Å; L44-I46 VanDerWaalsContact C-N 3.27Å; L44-I46 HydrophobicContact CB-CB 4.29Å; L44-I46 HydrophobicContact CB-CD1 4.06Å; L44-I46 HydrophobicContact CB-CG1 4.16Å; L44-I46 PolarHBondContact O-N 3.11Å; L44-G424 WeakPolarHBondContact O-CA 3.38Å; L44-V935 HydrophobicContact CD2-CG1 4.37Å
45R96.9Very high97.4Very high111 Ų11125.5 Ų25.542%0.41914%0.138SC..THydrogen-bonded Turntrans51.744.4-169.5-57.7-175.9176.7-174.1-6.2113S41 I422 D423 G424S41-R45 VanDerWaalsContact O-CA 3.25Å; S41-R45 WeakPolarHBondContact O-CA 3.4Å; S41-R45 PolarHBondContact O-N 3.24Å; R45-I422 VanDerWaalsContact O-CG2 3.31Å; R45-I422 WeakPolarHBondContact O-CG2 3.37Å; R45-D423 WeakPolarHBondContact CD-OD1 3.48Å; R45-D423 IonicContact CZ-OD1 3.71Å; R45-D423 IonicContact NE-OD1 3.77Å; R45-D423 IonicContact NH1-OD1 2.66Å; R45-D423 PolarHBondContact NH1-OD1 2.88Å; R45-D423 IonicContact NH1-OD2 3.69Å; R45-D423 PolarHBondContact NH1-OD2 3.14Å; R45-D423 VanDerWaalsContact NH1-OD2 3.17Å; R45-G424 WeakPolarHBondContact O-CA 3.34Å; R45-G424 PolarHBondContact O-N 2.83Å; R45-G424 VanDerWaalsContact O-N 3.08Å
46I98.2Very high97.4Very high1 Ų125.5 Ų25.51%0.00514%0.138CC..EExtended strand (participates in β ladder)trans-115.6129.4-179.8-73.2173.6000109.7Y40 S41 L44 L58 Y59 L81 V935Y40-I46 WeakPolarHBondContact CA-O 3.4Å; Y40-I46 VanDerWaalsContact CD2-O 3.32Å; Y40-I46 WeakPolarHBondContact CD2-O 3.44Å; S41-I46 PolarHBondContact N-O 2.57Å; S41-I46 PolarHBondContact O-N 3.24Å; L44-I46 VanDerWaalsContact C-N 3.27Å; L44-I46 HydrophobicContact CB-CB 4.29Å; L44-I46 HydrophobicContact CB-CD1 4.06Å; L44-I46 HydrophobicContact CB-CG1 4.16Å; L44-I46 PolarHBondContact O-N 3.11Å; I46-L58 HydrophobicContact CG2-CB 4Å; I46-L58 HydrophobicContact CG2-CD2 4.09Å; I46-L58 HydrophobicContact CG2-CG 4.02Å; I46-Y59 CarbonylContact C-O 3.51Å; I46-Y59 WeakPolarHBondContact CA-O 3.29Å; I46-L81 HydrophobicContact CG2-CD2 4.43Å; I46-V935 HydrophobicContact CD1-CB 4.4Å; I46-V935 HydrophobicContact CD1-CG1 3.66Å; I46-V935 HydrophobicContact CD1-CG2 3.83Å
47L98.6Very high97.4Very high0 Ų024.8 Ų24.80%013%0.132CC..EExtended strand (participates in β ladder)trans-87.8145.3171.4-16469.8000110L38 Y40 I49 L58 Y59 V354 L361 L379 I422L38-L47 HydrophobicContact CD1-CD1 3.66Å; L38-L47 HydrophobicContact CD1-CG 4.08Å; Y40-L47 HydrophobicContact CD2-CD1 4.2Å; L47-I49 HydrophobicContact CD2-CD1 4.43Å; L47-L58 CarbonylContact O-C 3.45Å; L47-L58 VanDerWaalsContact O-CA 3.25Å; L47-L58 WeakPolarHBondContact O-CA 3.31Å; L47-Y59 PolarHBondContact N-O 2.93Å; L47-Y59 PolarHBondContact O-N 2.81Å; L47-V354 HydrophobicContact CD1-CG1 4.24Å; L47-L361 HydrophobicContact CD2-CD1 4.34Å; L47-L361 HydrophobicContact CD2-CD2 4.25Å; L47-L379 HydrophobicContact CD2-CD1 4.36Å; L47-I422 HydrophobicContact CB-CD1 4.15Å; L47-I422 HydrophobicContact CB-CG2 3.93Å; L47-I422 HydrophobicContact CD1-CD1 4.12Å; L47-I422 HydrophobicContact CD2-CD1 4.03Å; L47-I422 HydrophobicContact CG-CD1 4.34Å
48A98.7Very high97.4Very high0 Ų024.7 Ų24.70%013%0.131CC..EExtended strand (participates in β ladder)trans-129.1134.8173.700000110.5L38 G39 I56 K57 L58 I79 L81L38-A48 CarbonylContact C-O 3.57Å; L38-A48 WeakPolarHBondContact CA-O 3.21Å; G39-A48 PolarHBondContact N-O 2.84Å; G39-A48 PolarHBondContact O-N 2.56Å; A48-I56 HydrophobicContact CB-CD1 4.23Å; A48-K57 CarbonylContact C-O 3.59Å; A48-K57 VanDerWaalsContact CA-O 3.32Å; A48-K57 WeakPolarHBondContact CA-O 3.43Å; A48-L58 HydrophobicContact CB-CD1 4.14Å; A48-L58 HydrophobicContact CB-CG 4.26Å; A48-I79 HydrophobicContact CB-CD1 4.3Å; A48-I79 HydrophobicContact CB-CG2 3.79Å; A48-L81 HydrophobicContact CB-CD1 4.07Å
49I98.9Very high97.4Very high0 Ų024.9 Ų24.90%013%0.131CC..EExtended strand (participates in β ladder)trans-124.2127178-61.5177.1000108.9P32 P35 L38 L47 K57 Y59 L356 L379P32-I49 HydrophobicContact CG-CD1 4.41Å; P32-I49 HydrophobicContact CG-CG2 3.89Å; P35-I49 HydrophobicContact CB-CG2 4.04Å; L38-I49 HydrophobicContact CD1-CG1 4.41Å; L47-I49 HydrophobicContact CD2-CD1 4.43Å; I49-K57 PolarHBondContact N-O 2.79Å; I49-K57 PolarHBondContact O-N 2.92Å; I49-Y59 HydrophobicContact CD1-CE2 4.28Å; I49-L356 HydrophobicContact CD1-CD1 4.01Å; I49-L356 HydrophobicContact CG1-CD1 4.48Å; I49-L356 HydrophobicContact CG1-CD2 4.29Å; I49-L356 HydrophobicContact CG2-CD2 4.11Å; I49-L379 HydrophobicContact CD1-CD1 3.77Å; I49-L379 HydrophobicContact CD1-CD2 4.13Å
50G98.6Very high97.4Very high0 Ų024.5 Ų24.50%013%0.127CC..EExtended strand (participates in β ladder)trans-100.7147.8172.600000110.7P35 S36 A37 A55 I79P35-G50 CarbonylContact C-O 3.05Å; P35-G50 WeakPolarHBondContact CA-O 3.32Å; S36-G50 PolarHBondContact N-O 3.12Å; S36-G50 PolarHBondContact OG-O 2.79Å; A37-G50 PolarHBondContact N-O 3.47Å; A37-G50 PolarHBondContact O-N 3.16Å; G50-A55 CarbonylContact C-O 3.59Å; G50-A55 WeakPolarHBondContact CA-O 3.49Å; G50-I79 VanDerWaalsContact N-CD1 3.26Å
51T98.6Very high97.5Very high4 Ų424 Ų243%0.02513%0.13CC..EExtended strand (participates in β ladder)trans-119.5163.8177.874.50000112.5P32 S36 S53 G54 A55 V76P32-T51 HydrophobicContact CB-CG2 3.99Å; S36-T51 WeakPolarHBondContact OG-CA 3.39Å; S36-T51 PolarHBondContact OG-O 3.41Å; T51-S53 PolarHBondContact O-N 3.39Å; T51-S53 VanDerWaalsContact O-N 3.14Å; T51-S53 PolarHBondContact OG1-N 2.97Å; T51-S53 PolarHBondContact OG1-OG 3.12Å; T51-G54 PolarHBondContact O-N 3.03Å; T51-G54 VanDerWaalsContact O-N 3.14Å; T51-A55 HydrophobicContact CG2-CB 4.17Å; T51-A55 PolarHBondContact N-O 2.91Å; T51-A55 WeakPolarHBondContact OG1-CB 3.21Å; T51-A55 PolarHBondContact OG1-N 2.87Å; T51-V76 PolarHBondContact O-N 3.04Å
52R97.8Very high97.5Very high101 Ų10127.2 Ų27.238%0.38115%0.15SC..THydrogen-bonded Turntrans-63.7-14.7173.3-67.2-168.9-172.2159.714114.4Q34 S36 G54 A75 E358Q34-R52 HydrophobicContact CB-CB 4.28Å; Q34-R52 HydrophobicContact CB-CG 4.15Å; Q34-R52 PolarHBondContact O-N 3.45Å; S36-R52 PolarHBondContact OG-N 3.4Å; R52-G54 VanDerWaalsContact C-N 3.34Å; R52-A75 HydrophobicContact CB-CB 4.27Å; R52-A75 HydrophobicContact CG-CB 4.23Å; R52-E358 IonicContact CZ-OE1 2.99Å; R52-E358 IonicContact NH2-OE1 2.79Å; R52-E358 PolarHBondContact NH2-OE1 3.46Å
53S95.8Very high97.6Very high64 Ų6423.5 Ų23.545%0.44813%0.127SC..THydrogen-bonded Turntrans-91.74.317868.10000113.3T51T51-S53 PolarHBondContact O-N 3.39Å; T51-S53 VanDerWaalsContact O-N 3.14Å; T51-S53 PolarHBondContact OG1-N 2.97Å; T51-S53 PolarHBondContact OG1-OG 3.12Å
54G97.1Very high97.9Very high0 Ų020.3 Ų20.30%011%0.105CC..SBendtrans80.915.2-176.500000113.8T51 R52 H70 N74T51-G54 PolarHBondContact O-N 3.03Å; T51-G54 VanDerWaalsContact O-N 3.14Å; R52-G54 VanDerWaalsContact C-N 3.34Å; G54-H70 PolarHBondContact O-N 2.83Å; G54-H70 PolarHBondContact O-ND1 2.95Å; G54-N74 WeakPolarHBondContact CA-O 3.35Å; G54-N74 PolarHBondContact N-O 3.09Å
55A97.8Very high98Very high3 Ų320.8 Ų20.83%0.02511%0.106CC..EExtended strand (participates in β ladder)trans-81.1141.3173.200000110.6G50 T51 M67 G68 L69G50-A55 CarbonylContact C-O 3.59Å; G50-A55 WeakPolarHBondContact CA-O 3.49Å; T51-A55 HydrophobicContact CG2-CB 4.17Å; T51-A55 PolarHBondContact N-O 2.91Å; T51-A55 WeakPolarHBondContact OG1-CB 3.21Å; T51-A55 PolarHBondContact OG1-N 2.87Å; A55-M67 HydrophobicContact CB-CE 4.48Å; A55-G68 WeakPolarHBondContact CA-O 3.48Å; A55-L69 HydrophobicContact CB-CD2 3.76Å
56I98.3Very high98.1Very high0 Ų016.4 Ų16.40%09%0.091CC..EExtended strand (participates in β ladder)trans-118.6121.4169.4-179.961.9000108A48 L58 M67 G68 I79 T90 W100 L111A48-I56 HydrophobicContact CB-CD1 4.23Å; I56-L58 HydrophobicContact CD1-CD1 4.14Å; I56-L58 HydrophobicContact CG1-CD1 3.73Å; I56-M67 CarbonylContact O-C 3.31Å; I56-M67 WeakPolarHBondContact O-CA 3.41Å; I56-G68 WeakPolarHBondContact CG2-O 3.18Å; I56-G68 PolarHBondContact N-O 3.3Å; I56-G68 PolarHBondContact O-N 3.04Å; I56-I79 HydrophobicContact CD1-CD1 3.49Å; I56-I79 VanDerWaalsContact CD1-CD1 3.49Å; I56-I79 HydrophobicContact CD1-CG1 4.05Å; I56-I79 HydrophobicContact CD1-CG2 4.29Å; I56-T90 HydrophobicContact CD1-CG2 4.26Å; I56-T90 HydrophobicContact CG1-CG2 4.46Å; I56-W100 HydrophobicContact CG2-CD2 4.26Å; I56-W100 HydrophobicContact CG2-CE3 4.23Å; I56-W100 HydrophobicContact CG2-CH2 3.77Å; I56-W100 HydrophobicContact CG2-CZ2 3.76Å; I56-W100 HydrophobicContact CG2-CZ3 4Å; I56-L111 HydrophobicContact CG2-CD2 4.16Å
57K98.6Very high98Very high11 Ų1120.6 Ų20.65%0.04811%0.111CC..EExtended strand (participates in β ladder)trans-120.6125.4-179.4-59.2-166.4179.2-1700110E28 P32 A48 I49 Y59 F66 M67 E917E28-K57 WeakPolarHBondContact OE2-CE 3.39Å; E28-K57 IonicContact OE2-NZ 3.77Å; E28-K57 PolarHBondContact OE2-NZ 3.37Å; P32-K57 HydrophobicContact CB-CD 4.11Å; A48-K57 CarbonylContact C-O 3.59Å; A48-K57 VanDerWaalsContact CA-O 3.32Å; A48-K57 WeakPolarHBondContact CA-O 3.43Å; I49-K57 PolarHBondContact N-O 2.79Å; I49-K57 PolarHBondContact O-N 2.92Å; K57-Y59 HydrophobicContact CB-CD2 4.47Å; K57-Y59 HydrophobicContact CB-CE2 3.5Å; K57-Y59 VanDerWaalsContact CB-CE2 3.5Å; K57-Y59 WeakPolarHBondContact CD-OH 3.23Å; K57-F66 CarbonylContact C-O 3.58Å; K57-F66 WeakPolarHBondContact CA-O 3.32Å; K57-M67 HydrophobicContact CG-CG 4.24Å; K57-E917 IonicContact NZ-OE2 3.03Å; K57-E917 PolarHBondContact NZ-OE2 2.88Å
58L98.6Very high97.9Very high2 Ų221 Ų211%0.0112%0.116CC..EExtended strand (participates in β ladder)trans-108.4141.6178-84.264.1000110.2I46 L47 A48 I56 E65 F66 L88 L102 L111I46-L58 HydrophobicContact CG2-CB 4Å; I46-L58 HydrophobicContact CG2-CD2 4.09Å; I46-L58 HydrophobicContact CG2-CG 4.02Å; L47-L58 CarbonylContact O-C 3.45Å; L47-L58 VanDerWaalsContact O-CA 3.25Å; L47-L58 WeakPolarHBondContact O-CA 3.31Å; A48-L58 HydrophobicContact CB-CD1 4.14Å; A48-L58 HydrophobicContact CB-CG 4.26Å; I56-L58 HydrophobicContact CD1-CD1 4.14Å; I56-L58 HydrophobicContact CG1-CD1 3.73Å; L58-E65 CarbonylContact O-C 3.59Å; L58-E65 WeakPolarHBondContact O-CA 3.16Å; L58-F66 HydrophobicContact CB-CB 4.22Å; L58-F66 HydrophobicContact CB-CD2 3.96Å; L58-F66 HydrophobicContact CD2-CD2 4.46Å; L58-F66 PolarHBondContact N-O 3.12Å; L58-F66 PolarHBondContact O-N 2.78Å; L58-L88 HydrophobicContact CD1-CD2 3.89Å; L58-L88 HydrophobicContact CD2-CD2 3.65Å; L58-L88 HydrophobicContact CG-CD2 4.21Å; L58-L102 HydrophobicContact CD2-CD1 4.07Å; L58-L102 HydrophobicContact CD2-CD2 4.4Å; L58-L102 HydrophobicContact CD2-CG 4.45Å; L58-L111 HydrophobicContact CD1-CD2 4.07Å
59Y98.7Very high97.8Very high12 Ų1225.7 Ų25.75%0.04714%0.14CC..EExtended strand (participates in β ladder)trans-138.1130.9-177.9-58.1-87.1000111.6I46 L47 I49 K57 E65 Y378 L379I46-Y59 CarbonylContact C-O 3.51Å; I46-Y59 WeakPolarHBondContact CA-O 3.29Å; L47-Y59 PolarHBondContact N-O 2.93Å; L47-Y59 PolarHBondContact O-N 2.81Å; I49-Y59 HydrophobicContact CD1-CE2 4.28Å; K57-Y59 HydrophobicContact CB-CD2 4.47Å; K57-Y59 HydrophobicContact CB-CE2 3.5Å; K57-Y59 VanDerWaalsContact CB-CE2 3.5Å; K57-Y59 WeakPolarHBondContact CD-OH 3.23Å; Y59-E65 HydrophobicContact CD1-CB 3.98Å; Y59-E65 HydrophobicContact CE1-CB 4.21Å; Y59-Y378 HydrophobicContact CD1-CD2 4.07Å; Y59-Y378 HydrophobicContact CD1-CE2 4.1Å; Y59-Y378 HydrophobicContact CG-CD2 4.49Å; Y59-Y378 HydrophobicContact CG-CE2 4.11Å; Y59-L379 HydrophobicContact CD1-CD1 4.26Å; Y59-L379 HydrophobicContact CD1-CG 4.3Å; Y59-L379 HydrophobicContact CD2-CD1 3.74Å; Y59-L379 HydrophobicContact CD2-CG 4.4Å; Y59-L379 HydrophobicContact CE1-CD1 4.36Å; Y59-L379 HydrophobicContact CE1-CD2 4.08Å; Y59-L379 HydrophobicContact CE1-CG 4.03Å; Y59-L379 HydrophobicContact CE2-CD1 3.82Å; Y59-L379 HydrophobicContact CE2-CD2 3.81Å; Y59-L379 HydrophobicContact CE2-CG 4.12Å; Y59-L379 HydrophobicContact CG-CD1 3.94Å; Y59-L379 HydrophobicContact CG-CG 4.47Å; Y59-L379 WeakPolarHBondContact OH-CD2 3.45Å
60G98.4Very high97.8Very high0 Ų026 Ų260%014%0.141CC..  trans-126.6-140.1171.100000110.6V64 Y378 I422 G424G60-V64 PolarHBondContact N-O 2.84Å; G60-Y378 WeakPolarHBondContact O-CE1 3.3Å; G60-Y378 VanDerWaalsContact O-CZ 3.26Å; G60-Y378 PolarHBondContact O-OH 2.76Å; G60-I422 CarbonylContact C-O 3.55Å; G60-I422 VanDerWaalsContact O-O 3.1Å; G60-G424 CarbonylContact C-O 3.59Å; G60-G424 WeakPolarHBondContact CA-O 3.49Å
61A98.4Very high97.4Very high20 Ų2036.2 Ų36.217%0.16518%0.18CC..SBendtrans-52152.1174.800000112G63 V64 I422 G424A61-G63 PolarHBondContact O-N 2.8Å; A61-G63 VanDerWaalsContact O-N 3.13Å; A61-V64 HydrophobicContact CB-CG2 4.11Å; A61-V64 WeakPolarHBondContact O-CA 3.49Å; A61-V64 VanDerWaalsContact O-CB 3.22Å; A61-V64 WeakPolarHBondContact O-CB 3.44Å; A61-V64 WeakPolarHBondContact O-CG2 3.45Å; A61-V64 PolarHBondContact O-N 2.86Å; A61-I422 PolarHBondContact N-O 2.85Å; A61-G424 PolarHBondContact N-O 2.89Å
62P98.2Very high97.1Very high69 Ų6941.5 Ų41.545%0.44821%0.205SC..THydrogen-bonded Turntrans-49.6122.6177.4-29.236.3000113P377 Y378P62-P377 HydrophobicContact CG-CB 3.94Å; P62-P377 HydrophobicContact CG-CG 4.26Å; P62-Y378 HydrophobicContact CG-CE1 4.44Å
63G96.4Very high96.9Very high6 Ų642.5 Ų42.56%0.06222%0.217CC..THydrogen-bonded Turntrans94.6-6.7-173.100000115.2A61 C456A61-G63 PolarHBondContact O-N 2.8Å; A61-G63 VanDerWaalsContact O-N 3.13Å; G63-C456 PolarHBondContact N-SG 3.47Å
64V98.4Very high97Very high3 Ų341.8 Ų41.82%0.01821%0.208CC..  trans-100.995.3172.6-173.50000109G60 A61 F66 C933 V935G60-V64 PolarHBondContact N-O 2.84Å; A61-V64 HydrophobicContact CB-CG2 4.11Å; A61-V64 WeakPolarHBondContact O-CA 3.49Å; A61-V64 VanDerWaalsContact O-CB 3.22Å; A61-V64 WeakPolarHBondContact O-CB 3.44Å; A61-V64 WeakPolarHBondContact O-CG2 3.45Å; A61-V64 PolarHBondContact O-N 2.86Å; V64-F66 HydrophobicContact CG1-CE2 3.97Å; V64-F66 HydrophobicContact CG1-CZ 4.39Å; V64-C933 HydrophobicContact CB-CB 4.06Å; V64-C933 HydrophobicContact CG1-CB 3.97Å; V64-C933 HydrophobicContact CG2-CB 3.83Å; V64-V935 HydrophobicContact CG1-CG2 3.84Å
65E97.9Very high97Very high29 Ų2942.5 Ų42.514%0.13621%0.214CC..EExtended strand (participates in β ladder)trans-143.5150.8174.462.5177.9-171.900111.5V27 L58 Y59 V455 P931V27-E65 WeakPolarHBondContact CG2-OE1 3.47Å; L58-E65 CarbonylContact O-C 3.59Å; L58-E65 WeakPolarHBondContact O-CA 3.16Å; Y59-E65 HydrophobicContact CD1-CB 3.98Å; Y59-E65 HydrophobicContact CE1-CB 4.21Å; E65-V455 HydrophobicContact CG-CG1 4.27Å; E65-V455 WeakPolarHBondContact OE1-CG1 3.3Å; E65-P931 HydrophobicContact CG-CB 3.59Å; E65-P931 HydrophobicContact CG-CG 3.83Å
66F98.1Very high97.1Very high20 Ų2042.3 Ų42.39%0.08821%0.213CC..EExtended strand (participates in β ladder)trans-137.2148176.5-49.2-88.3000110.2K57 L58 V64 L102 S109 L111 C933 V935K57-F66 CarbonylContact C-O 3.58Å; K57-F66 WeakPolarHBondContact CA-O 3.32Å; L58-F66 HydrophobicContact CB-CB 4.22Å; L58-F66 HydrophobicContact CB-CD2 3.96Å; L58-F66 HydrophobicContact CD2-CD2 4.46Å; L58-F66 PolarHBondContact N-O 3.12Å; L58-F66 PolarHBondContact O-N 2.78Å; V64-F66 HydrophobicContact CG1-CE2 3.97Å; V64-F66 HydrophobicContact CG1-CZ 4.39Å; F66-L102 HydrophobicContact CB-CD2 4.43Å; F66-L102 HydrophobicContact CD1-CD2 3.76Å; F66-L102 HydrophobicContact CD2-CD2 3.75Å; F66-L102 HydrophobicContact CE1-CD2 3.87Å; F66-L102 HydrophobicContact CE2-CD1 4.3Å; F66-L102 HydrophobicContact CE2-CD2 3.85Å; F66-L102 HydrophobicContact CG-CD2 3.69Å; F66-L102 HydrophobicContact CZ-CD2 3.9Å; F66-S109 WeakPolarHBondContact CE1-O 3.44Å; F66-L111 HydrophobicContact CB-CB 3.78Å; F66-L111 HydrophobicContact CB-CD2 4.11Å; F66-L111 HydrophobicContact CD1-CB 4.45Å; F66-L111 HydrophobicContact CG-CB 4.34Å; F66-C933 WeakPolarHBondContact CE1-SG 3.36Å; F66-C933 WeakPolarHBondContact CZ-SG 3.48Å; F66-V935 HydrophobicContact CE2-CG2 3.78Å; F66-V935 HydrophobicContact CZ-CG2 3.78Å
67M96.8Very high97.1Very high89 Ų8945.1 Ų45.144%0.43823%0.23SC..EExtended strand (participates in β ladder)trans-131.2132.2175.8-171.8-162.3-161.300109.7E28 A55 I56 K57E28-M67 WeakPolarHBondContact OE2-CE 3.44Å; A55-M67 HydrophobicContact CB-CE 4.48Å; I56-M67 CarbonylContact O-C 3.31Å; I56-M67 WeakPolarHBondContact O-CA 3.41Å; K57-M67 HydrophobicContact CG-CG 4.24Å
68G96.3Very high97.1Very high9 Ų946.8 Ų46.89%0.09324%0.238CC..EExtended strand (participates in β ladder)trans-126.3155.2169.800000110.4A55 I56A55-G68 WeakPolarHBondContact CA-O 3.48Å; I56-G68 WeakPolarHBondContact CG2-O 3.18Å; I56-G68 PolarHBondContact N-O 3.3Å; I56-G68 PolarHBondContact O-N 3.04Å
69L96.9Very high97.1Very high98 Ų9847.1 Ų47.151%0.51324%0.24SC..EExtended strand (participates in β ladder)trans-124.5128.2171-79.2164.3000108.1A55A55-L69 HydrophobicContact CB-CD2 3.76Å
70H97.5Very high97Very high5 Ų548.9 Ų48.92%0.02325%0.249CC..  trans-62.3150.8168.8-64.480.1000109.3G54 E72 T90 L92 H98 W100G54-H70 PolarHBondContact O-N 2.83Å; G54-H70 PolarHBondContact O-ND1 2.95Å; H70-E72 VanDerWaalsContact C-N 3.27Å; H70-E72 WeakPolarHBondContact CB-O 3.25Å; H70-E72 PolarHBondContact O-N 2.93Å; H70-T90 PolarHBondContact NE2-OG1 2.88Å; H70-L92 HydrophobicContact CB-CD1 4.16Å; H70-H98 AromaticContact CD2-CD2 3.63Å; H70-H98 AromaticContact CD2-CE1 3.97Å; H70-H98 AromaticContact CD2-CG 3.58Å; H70-H98 AromaticContact CD2-ND1 3.79Å; H70-H98 AromaticContact CD2-NE2 3.89Å; H70-W100 AromaticContact CD2-CZ2 3.72Å; H70-W100 AromaticContact CE1-CZ2 3.68Å; H70-W100 AromaticContact CE1-NE1 3.96Å; H70-W100 AromaticContact CG-CZ2 3.9Å; H70-W100 AromaticContact ND1-CZ2 3.88Å; H70-W100 AromaticContact NE2-CE2 3.75Å; H70-W100 AromaticContact NE2-CZ2 3.58Å; H70-W100 AromaticContact NE2-NE1 3.35Å; H70-W100 PolarHBondContact NE2-NE1 3Å
71R91.8Very high97Very high216 Ų21650 Ų5082%0.81525%0.254SS*.SBendtrans-62.4-38.2177-64.9-177.1-177.7178.53112.4
72E91.6Very high96.8Very high115 Ų11549 Ų4954%0.53725%0.246SC..SBendtrans-91131.3172.2-61.2-61.8155.500109H70 N74H70-E72 VanDerWaalsContact C-N 3.27Å; H70-E72 WeakPolarHBondContact CB-O 3.25Å; H70-E72 PolarHBondContact O-N 2.93Å; E72-N74 PolarHBondContact O-N 3.01Å
73N94.1Very high96.3Very high122 Ų12248.9 Ų48.965%0.65225%0.245SC*.  trans-82.952.8-178.7-64.4-31.8000111.3
74N96.8Very high95.7Very high48 Ų4850.5 Ų50.526%0.25726%0.262SS..PPolyproline II helixtrans-99.1159.1-176.8-75.9-18.2000111G54 E72 V76 L92 D93 D94G54-N74 WeakPolarHBondContact CA-O 3.35Å; G54-N74 PolarHBondContact N-O 3.09Å; E72-N74 PolarHBondContact O-N 3.01Å; N74-V76 PolarHBondContact O-N 3.12Å; N74-L92 HydrophobicContact CB-CB 4.37Å; N74-L92 HydrophobicContact CB-CD1 4.13Å; N74-D93 VanDerWaalsContact CB-OD1 3.32Å; N74-D93 WeakPolarHBondContact CB-OD1 3.34Å; N74-D94 PolarHBondContact ND2-OD2 3.04Å
75A98.1Very high95.3Very high15 Ų1553.4 Ų53.412%0.12428%0.275CS..PPolyproline II helixtrans-74.6130.7-175.400000111R52 T77 L92 D93R52-A75 HydrophobicContact CB-CB 4.27Å; R52-A75 HydrophobicContact CG-CB 4.23Å; A75-T77 PolarHBondContact O-N 3.49Å; A75-L92 CarbonylContact O-C 3.55Å; A75-L92 VanDerWaalsContact O-CA 3.31Å; A75-L92 WeakPolarHBondContact O-CA 3.34Å; A75-D93 HydrophobicContact CB-CB 4.29Å; A75-D93 PolarHBondContact N-OD1 3.37Å; A75-D93 PolarHBondContact O-N 3.19Å
76V98.6Very high95.2Very high0 Ų053.3 Ų53.30%028%0.277CS..EExtended strand (participates in β ladder)trans-74.3122.8172.4-172.70000108.8S36 A37 T51 N74 I79 T90 L92S36-V76 CarbonylContact C-O 3.51Å; S36-V76 WeakPolarHBondContact CB-O 3.28Å; S36-V76 PolarHBondContact OG-O 3.08Å; A37-V76 HydrophobicContact CB-CB 4.45Å; A37-V76 HydrophobicContact CB-CG1 3.99Å; T51-V76 PolarHBondContact O-N 3.04Å; N74-V76 PolarHBondContact O-N 3.12Å; V76-I79 HydrophobicContact CG1-CD1 4.22Å; V76-I79 HydrophobicContact CG1-CG1 3.8Å; V76-T90 HydrophobicContact CG1-CG2 4.43Å; V76-L92 HydrophobicContact CB-CD2 4.13Å; V76-L92 HydrophobicContact CG1-CD2 4.4Å; V76-L92 HydrophobicContact CG2-CD2 3.72Å
77T98.1Very high95.1Very high59 Ų5954.9 Ų54.936%0.36229%0.285SS..EExtended strand (participates in β ladder)trans-104.6-32.6-175.956.30000113.2A75 L91 D93A75-T77 PolarHBondContact O-N 3.49Å; T77-L91 PolarHBondContact N-O 3.12Å; T77-L91 PolarHBondContact OG1-O 2.88Å; T77-L91 VanDerWaalsContact OG1-O 3.05Å; T77-D93 HydrophobicContact CG2-CB 3.81Å
78Q98.6Very high95.1Very high46 Ų4650.9 Ų50.922%0.21527%0.265CS..EExtended strand (participates in β ladder)trans-142148176.5-55.5-176.310.700111.4H80 T90 L91 T133Q78-H80 PolarHBondContact OE1-NE2 2.92Å; Q78-T90 WeakPolarHBondContact O-CA 3.43Å; Q78-L91 HydrophobicContact CB-CB 4.09Å; Q78-L91 HydrophobicContact CG-CD2 4.28Å; Q78-L91 PolarHBondContact N-O 3.49Å; Q78-L91 PolarHBondContact O-N 2.96Å; Q78-T133 PolarHBondContact NE2-O 2.83Å
79I98.7Very high95.2Very high8 Ų850.4 Ų50.44%0.04126%0.261CS..EExtended strand (participates in β ladder)trans-134.7120.5176-57.1164.4000108.8A37 A48 G50 I56 V76 L81 L88 T90A37-I79 HydrophobicContact CB-CD1 3.84Å; A37-I79 HydrophobicContact CB-CG1 3.91Å; A48-I79 HydrophobicContact CB-CD1 4.3Å; A48-I79 HydrophobicContact CB-CG2 3.79Å; G50-I79 VanDerWaalsContact N-CD1 3.26Å; I56-I79 HydrophobicContact CD1-CD1 3.49Å; I56-I79 VanDerWaalsContact CD1-CD1 3.49Å; I56-I79 HydrophobicContact CD1-CG1 4.05Å; I56-I79 HydrophobicContact CD1-CG2 4.29Å; V76-I79 HydrophobicContact CG1-CD1 4.22Å; V76-I79 HydrophobicContact CG1-CG1 3.8Å; I79-L81 HydrophobicContact CG2-CD1 4.02Å; I79-L88 HydrophobicContact CG2-CD1 4.46Å; I79-T90 HydrophobicContact CG1-CG2 4.11Å; I79-T90 HydrophobicContact CG2-CG2 4.37Å
80H98.1Very high95.3Very high50 Ų5045.8 Ų45.823%0.23124%0.237CC..EExtended strand (participates in β ladder)trans-124.2107.1-178.2-63.2-80.4000109.6Q78 L88 V89 V135 P137Q78-H80 PolarHBondContact OE1-NE2 2.92Å; H80-L88 CarbonylContact O-C 3.57Å; H80-L88 WeakPolarHBondContact O-CA 3.35Å; H80-V89 PolarHBondContact N-O 2.75Å; H80-V89 PolarHBondContact O-N 3.09Å; H80-V135 PolarHBondContact CE1-O 3.33Å; H80-P137 HydrophobicContact CB-CG 3.76Å
81L97Very high95.4Very high23 Ų2345.8 Ų45.812%0.1224%0.237CC..EExtended strand (participates in β ladder)trans-80.4131175-65.887000108.8I46 A48 I79 L88I46-L81 HydrophobicContact CG2-CD2 4.43Å; A48-L81 HydrophobicContact CB-CD1 4.07Å; I79-L81 HydrophobicContact CG2-CD1 4.02Å; L81-L88 HydrophobicContact CB-CB 4.31Å; L81-L88 HydrophobicContact CG-CB 3.87Å; L81-L88 HydrophobicContact CG-CD2 4.49Å
82L94.8Very high95.7Very high0 Ų035.6 Ų35.60%020%0.198CC..PPolyproline II helixtrans-70137-177.3-61.3-172.1000110.2G84 Q85 Q87 V89 L99 P137 L158L82-G84 PolarHBondContact O-N 3.19Å; L82-Q85 HydrophobicContact CB-CB 4.1Å; L82-Q85 PolarHBondContact O-N 3.37Å; L82-Q87 HydrophobicContact CB-CB 4.47Å; L82-Q87 HydrophobicContact CD1-CB 3.82Å; L82-Q87 HydrophobicContact CG-CB 4.24Å; L82-Q87 PolarHBondContact N-O 2.83Å; L82-V89 HydrophobicContact CD2-CG2 4.17Å; L82-L99 HydrophobicContact CD1-CD1 4.49Å; L82-P137 HydrophobicContact CD2-CB 3.71Å; L82-P137 HydrophobicContact CD2-CG 4.23Å; L82-L158 HydrophobicContact CD1-CD1 4.12Å; L82-L158 HydrophobicContact CD2-CD1 4.26Å
83P88.7Confident96Very high66 Ų6634.1 Ų34.143%0.42919%0.194SC..THydrogen-bonded Turntrans-66.3125.2-173.125.7-31.4000110.8Q85 C141P83-Q85 PolarHBondContact O-N 3.37Å; P83-Q85 VanDerWaalsContact O-N 3.11Å; P83-C141 PolarHBondContact O-SG 2.6Å; P83-C141 VanDerWaalsContact O-SG 3.41Å
84G83.9Confident96Very high39 Ų3931.4 Ų31.440%0.40218%0.18SC..THydrogen-bonded Turntrans74.5-10.1178.600000115.8S43 L82S43-G84 PolarHBondContact OG-N 3Å; L82-G84 PolarHBondContact O-N 3.19Å
85Q90.1Very high96.1Very high65 Ų6529.6 Ų29.630%0.30417%0.17SC..SBendtrans-102.7154.2-178.9-60.6-170.9-3.400112.3L82 P83 Q87L82-Q85 HydrophobicContact CB-CB 4.1Å; L82-Q85 PolarHBondContact O-N 3.37Å; P83-Q85 PolarHBondContact O-N 3.37Å; P83-Q85 VanDerWaalsContact O-N 3.11Å; Q85-Q87 HydrophobicContact CB-CB 4.38Å; Q85-Q87 PolarHBondContact O-N 2.79Å; Q85-Q87 VanDerWaalsContact O-N 3.1Å
86C94.8Very high96Very high27 Ų2729.2 Ų29.218%0.18217%0.167CC..SBendtrans-85.242172-62.20000111.9S101 L102C86-S101 WeakPolarHBondContact O-CA 3.48Å; C86-L102 HydrophobicContact CB-CB 4.23Å; C86-L102 PolarHBondContact O-N 3.31Å
87Q96.1Very high96Very high53 Ų5329.2 Ų29.225%0.24817%0.167CC..EExtended strand (participates in β ladder)trans-131152.3-177.8-71.8-174.3-14.600110.5L82 Q85 L99 W100L82-Q87 HydrophobicContact CB-CB 4.47Å; L82-Q87 HydrophobicContact CD1-CB 3.82Å; L82-Q87 HydrophobicContact CG-CB 4.24Å; L82-Q87 PolarHBondContact N-O 2.83Å; Q85-Q87 HydrophobicContact CB-CB 4.38Å; Q85-Q87 PolarHBondContact O-N 2.79Å; Q85-Q87 VanDerWaalsContact O-N 3.1Å; Q87-L99 HydrophobicContact CB-CD1 4.41Å; Q87-W100 VanDerWaalsContact CA-O 3.25Å; Q87-W100 WeakPolarHBondContact CA-O 3.39Å
88L97.6Very high96Very high4 Ų426.9 Ų26.92%0.02115%0.151CC..EExtended strand (participates in β ladder)trans-146.7151.6177.16494.4000111.1L58 I79 H80 L81 T90 W100L58-L88 HydrophobicContact CD1-CD2 3.89Å; L58-L88 HydrophobicContact CD2-CD2 3.65Å; L58-L88 HydrophobicContact CG-CD2 4.21Å; I79-L88 HydrophobicContact CG2-CD1 4.46Å; H80-L88 CarbonylContact O-C 3.57Å; H80-L88 WeakPolarHBondContact O-CA 3.35Å; L81-L88 HydrophobicContact CB-CB 4.31Å; L81-L88 HydrophobicContact CG-CB 3.87Å; L81-L88 HydrophobicContact CG-CD2 4.49Å; L88-T90 HydrophobicContact CD1-CG2 3.73Å; L88-W100 HydrophobicContact CD1-CB 3.68Å; L88-W100 HydrophobicContact CD1-CG 3.82Å; L88-W100 HydrophobicContact CD2-CB 4.5Å; L88-W100 HydrophobicContact CG-CB 3.77Å; L88-W100 HydrophobicContact CG-CG 4.45Å; L88-W100 PolarHBondContact N-O 3.26Å; L88-W100 PolarHBondContact O-N 3.28Å
89V98.4Very high96Very high0 Ų024.8 Ų24.80%014%0.142CC..EExtended strand (participates in β ladder)trans-114.3129.3177.9-179.90000108.7H80 L82 L97 H98 L99 L144 L158H80-V89 PolarHBondContact N-O 2.75Å; H80-V89 PolarHBondContact O-N 3.09Å; L82-V89 HydrophobicContact CD2-CG2 4.17Å; V89-L97 HydrophobicContact CG1-CD2 3.85Å; V89-H98 CarbonylContact C-O 3.55Å; V89-H98 VanDerWaalsContact CA-O 3.28Å; V89-H98 WeakPolarHBondContact CA-O 3.34Å; V89-L99 HydrophobicContact CG2-CD1 3.94Å; V89-L144 HydrophobicContact CG1-CD1 4.01Å; V89-L144 HydrophobicContact CG2-CD1 4.19Å; V89-L144 HydrophobicContact CG2-CD2 4.46Å; V89-L158 HydrophobicContact CG2-CD1 4.41Å
90T98.6Very high96Very high1 Ų124.7 Ų24.71%0.00614%0.141CC..EExtended strand (participates in β ladder)trans-110.5147.717256.10000110.5I56 H70 V76 Q78 I79 L88 L97 H98 W100I56-T90 HydrophobicContact CD1-CG2 4.26Å; I56-T90 HydrophobicContact CG1-CG2 4.46Å; H70-T90 PolarHBondContact NE2-OG1 2.88Å; V76-T90 HydrophobicContact CG1-CG2 4.43Å; Q78-T90 WeakPolarHBondContact O-CA 3.43Å; I79-T90 HydrophobicContact CG1-CG2 4.11Å; I79-T90 HydrophobicContact CG2-CG2 4.37Å; L88-T90 HydrophobicContact CD1-CG2 3.73Å; T90-L97 CarbonylContact O-C 3.57Å; T90-L97 VanDerWaalsContact O-CA 3.29Å; T90-L97 WeakPolarHBondContact O-CA 3.32Å; T90-H98 PolarHBondContact N-O 3.33Å; T90-H98 PolarHBondContact O-N 3.1Å; T90-H98 WeakPolarHBondContact OG1-CB 3.48Å; T90-W100 PolarHBondContact OG1-NE1 3.2Å
91L98.6Very high95.9Very high4 Ų422.5 Ų22.52%0.02113%0.131CC..EExtended strand (participates in β ladder)trans-114.3134.7169-178.568.9000108.5T77 Q78 S96 L97 I132 V135T77-L91 PolarHBondContact N-O 3.12Å; T77-L91 PolarHBondContact OG1-O 2.88Å; T77-L91 VanDerWaalsContact OG1-O 3.05Å; Q78-L91 HydrophobicContact CB-CB 4.09Å; Q78-L91 HydrophobicContact CG-CD2 4.28Å; Q78-L91 PolarHBondContact N-O 3.49Å; Q78-L91 PolarHBondContact O-N 2.96Å; L91-S96 WeakPolarHBondContact CA-O 3.19Å; L91-L97 HydrophobicContact CB-CD2 4.16Å; L91-L97 HydrophobicContact CD1-CD2 3.78Å; L91-L97 HydrophobicContact CD1-CG 4.15Å; L91-I132 HydrophobicContact CD1-CB 4.29Å; L91-I132 HydrophobicContact CD1-CD1 3.91Å; L91-I132 HydrophobicContact CD1-CG2 4.45Å; L91-I132 HydrophobicContact CD2-CB 4.1Å; L91-I132 HydrophobicContact CD2-CG2 3.83Å; L91-V135 HydrophobicContact CD2-CG2 4.23Å
92L98.5Very high95.9Very high2 Ų222.2 Ų22.21%0.0113%0.13CC..EExtended strand (participates in β ladder)trans-102.9164.6174.9-54.6-171.9000111.7H70 N74 A75 V76 D94 N95 S96 H98H70-L92 HydrophobicContact CB-CD1 4.16Å; N74-L92 HydrophobicContact CB-CB 4.37Å; N74-L92 HydrophobicContact CB-CD1 4.13Å; A75-L92 CarbonylContact O-C 3.55Å; A75-L92 VanDerWaalsContact O-CA 3.31Å; A75-L92 WeakPolarHBondContact O-CA 3.34Å; V76-L92 HydrophobicContact CB-CD2 4.13Å; V76-L92 HydrophobicContact CG1-CD2 4.4Å; V76-L92 HydrophobicContact CG2-CD2 3.72Å; L92-D94 WeakPolarHBondContact CB-OD1 3.48Å; L92-D94 PolarHBondContact O-N 2.75Å; L92-N95 PolarHBondContact O-N 3Å; L92-S96 PolarHBondContact N-O 3.14Å; L92-H98 WeakPolarHBondContact CD1-NE2 3.26Å
93D97Very high95.8Very high85 Ų8526.4 Ų26.446%0.45515%0.148SC..THydrogen-bonded Turntrans-67.9-11.7179.368.1-11.3000114.7N74 A75 T77 N95N74-D93 VanDerWaalsContact CB-OD1 3.32Å; N74-D93 WeakPolarHBondContact CB-OD1 3.34Å; A75-D93 HydrophobicContact CB-CB 4.29Å; A75-D93 PolarHBondContact N-OD1 3.37Å; A75-D93 PolarHBondContact O-N 3.19Å; T77-D93 HydrophobicContact CG2-CB 3.81Å; D93-N95 VanDerWaalsContact C-N 3.28Å
94D96Very high96.1Very high64 Ų6426.7 Ų26.734%0.34215%0.149SC..THydrogen-bonded Turntrans-87.27.8170.470.22.5000113.8N74 L92 S96N74-D94 PolarHBondContact ND2-OD2 3.04Å; L92-D94 WeakPolarHBondContact CB-OD1 3.48Å; L92-D94 PolarHBondContact O-N 2.75Å; D94-S96 VanDerWaalsContact C-N 3.34Å; D94-S96 VanDerWaalsContact OD1-CB 3.26Å; D94-S96 WeakPolarHBondContact OD1-CB 3.37Å; D94-S96 PolarHBondContact OD1-N 3.48Å; D94-S96 PolarHBondContact OD1-OG 2.84Å; D94-S96 PolarHBondContact OD2-OG 3.23Å
95N97.1Very high96.5Very high11 Ų1129.3 Ų29.36%0.05915%0.149CC..SBendtrans69.323.7180-159.848.3000114.5L92 D93 T130 Q131 I132L92-N95 PolarHBondContact O-N 3Å; D93-N95 VanDerWaalsContact C-N 3.28Å; N95-T130 PolarHBondContact ND2-O 2.87Å; N95-Q131 PolarHBondContact OD1-OE1 3.49Å; N95-I132 VanDerWaalsContact OD1-CB 3.26Å; N95-I132 WeakPolarHBondContact OD1-CB 3.4Å; N95-I132 WeakPolarHBondContact OD1-CD1 3.04Å; N95-I132 WeakPolarHBondContact OD1-CG1 3.44Å; N95-I132 PolarHBondContact OD1-N 3.22Å
96S97.4Very high96.5Very high7 Ų729.9 Ų29.95%0.04917%0.172CC..EExtended strand (participates in β ladder)trans-95.6136.9173.164.10000112.9L91 L92 D94 H98 F117L91-S96 WeakPolarHBondContact CA-O 3.19Å; L92-S96 PolarHBondContact N-O 3.14Å; D94-S96 VanDerWaalsContact C-N 3.34Å; D94-S96 VanDerWaalsContact OD1-CB 3.26Å; D94-S96 WeakPolarHBondContact OD1-CB 3.37Å; D94-S96 PolarHBondContact OD1-N 3.48Å; D94-S96 PolarHBondContact OD1-OG 2.84Å; D94-S96 PolarHBondContact OD2-OG 3.23Å; S96-H98 PolarHBondContact OG-NE2 3.11Å; S96-F117 CarbonylContact C-O 3.56Å; S96-F117 WeakPolarHBondContact CA-O 3.45Å
97L98.1Very high96.4Very high0 Ų030.7 Ų30.70%019%0.185CC..EExtended strand (participates in β ladder)trans-95.7140.6172.4-70.7169.3000109.8V89 T90 L91 S116 F117 I132 V135 L144 L146 F161V89-L97 HydrophobicContact CG1-CD2 3.85Å; T90-L97 CarbonylContact O-C 3.57Å; T90-L97 VanDerWaalsContact O-CA 3.29Å; T90-L97 WeakPolarHBondContact O-CA 3.32Å; L91-L97 HydrophobicContact CB-CD2 4.16Å; L91-L97 HydrophobicContact CD1-CD2 3.78Å; L91-L97 HydrophobicContact CD1-CG 4.15Å; L97-S116 CarbonylContact O-C 3.49Å; L97-S116 WeakPolarHBondContact O-CA 3.43Å; L97-F117 HydrophobicContact CD1-CD1 4.21Å; L97-F117 PolarHBondContact N-O 2.73Å; L97-F117 PolarHBondContact O-N 2.89Å; L97-I132 HydrophobicContact CD1-CD1 4.24Å; L97-I132 HydrophobicContact CG-CD1 4.28Å; L97-V135 HydrophobicContact CD2-CG2 4.12Å; L97-L144 HydrophobicContact CD1-CD1 4.38Å; L97-L146 HydrophobicContact CD1-CD1 3.7Å; L97-L146 HydrophobicContact CD1-CD2 3.84Å; L97-L146 HydrophobicContact CD1-CG 4.44Å; L97-F161 HydrophobicContact CB-CZ 4.24Å
98H98.2Very high96.4Very high9 Ų928.7 Ų28.74%0.04218%0.178CC..EExtended strand (participates in β ladder)trans-132.4132.2175.4-58.8-107000110.6H70 V89 T90 L92 S96 E113 E115 S116H70-H98 AromaticContact CD2-CD2 3.63Å; H70-H98 AromaticContact CD2-CE1 3.97Å; H70-H98 AromaticContact CD2-CG 3.58Å; H70-H98 AromaticContact CD2-ND1 3.79Å; H70-H98 AromaticContact CD2-NE2 3.89Å; V89-H98 CarbonylContact C-O 3.55Å; V89-H98 VanDerWaalsContact CA-O 3.28Å; V89-H98 WeakPolarHBondContact CA-O 3.34Å; T90-H98 PolarHBondContact N-O 3.33Å; T90-H98 PolarHBondContact O-N 3.1Å; T90-H98 WeakPolarHBondContact OG1-CB 3.48Å; L92-H98 WeakPolarHBondContact CD1-NE2 3.26Å; S96-H98 PolarHBondContact OG-NE2 3.11Å; H98-E113 IonicContact CE1-OE1 2.84Å; H98-E113 IonicContact CG-OE1 4Å; H98-E113 IonicContact ND1-OE1 3.89Å; H98-E113 PolarHBondContact ND1-OE1 2.8Å; H98-E115 WeakPolarHBondContact CA-O 3.3Å; H98-S116 WeakPolarHBondContact ND1-CB 3.36Å
99L98.1Very high96.4Very high3 Ų328.9 Ų28.92%0.01618%0.179CC..EExtended strand (participates in β ladder)trans-96.5128.4174.5-179.165.7000109.2L82 Q87 V89 D114 E115 L158 F161L82-L99 HydrophobicContact CD1-CD1 4.49Å; Q87-L99 HydrophobicContact CB-CD1 4.41Å; V89-L99 HydrophobicContact CG2-CD1 3.94Å; L99-D114 PolarHBondContact O-N 2.86Å; L99-E115 PolarHBondContact N-O 3.16Å; L99-E115 PolarHBondContact O-N 2.88Å; L99-L158 HydrophobicContact CD1-CD2 4.24Å; L99-L158 HydrophobicContact CD2-CD2 4.16Å; L99-F161 HydrophobicContact CB-CE2 3.73Å; L99-F161 HydrophobicContact CB-CZ 3.83Å
100W98.1Very high96.2Very high5 Ų533.3 Ų33.32%0.01920%0.2CC..EExtended strand (participates in β ladder)trans-120.9150.1178.6-63.380.1000110.4I56 H70 Q87 L88 T90 L111 Q112 E113I56-W100 HydrophobicContact CG2-CD2 4.26Å; I56-W100 HydrophobicContact CG2-CE3 4.23Å; I56-W100 HydrophobicContact CG2-CH2 3.77Å; I56-W100 HydrophobicContact CG2-CZ2 3.76Å; I56-W100 HydrophobicContact CG2-CZ3 4Å; H70-W100 AromaticContact CD2-CZ2 3.72Å; H70-W100 AromaticContact CE1-CZ2 3.68Å; H70-W100 AromaticContact CE1-NE1 3.96Å; H70-W100 AromaticContact CG-CZ2 3.9Å; H70-W100 AromaticContact ND1-CZ2 3.88Å; H70-W100 AromaticContact NE2-CE2 3.75Å; H70-W100 AromaticContact NE2-CZ2 3.58Å; H70-W100 AromaticContact NE2-NE1 3.35Å; H70-W100 PolarHBondContact NE2-NE1 3Å; Q87-W100 VanDerWaalsContact CA-O 3.25Å; Q87-W100 WeakPolarHBondContact CA-O 3.39Å; L88-W100 HydrophobicContact CD1-CB 3.68Å; L88-W100 HydrophobicContact CD1-CG 3.82Å; L88-W100 HydrophobicContact CD2-CB 4.5Å; L88-W100 HydrophobicContact CG-CB 3.77Å; L88-W100 HydrophobicContact CG-CG 4.45Å; L88-W100 PolarHBondContact N-O 3.26Å; L88-W100 PolarHBondContact O-N 3.28Å; T90-W100 PolarHBondContact OG1-NE1 3.2Å; W100-L111 HydrophobicContact CB-CD1 4.12Å; W100-L111 HydrophobicContact CE3-CD1 4.06Å; W100-L111 HydrophobicContact CE3-CD2 4.23Å; W100-L111 HydrophobicContact CE3-CG 3.85Å; W100-L111 HydrophobicContact CZ3-CD2 4.49Å; W100-L111 HydrophobicContact CZ3-CG 4.32Å; W100-Q112 WeakPolarHBondContact CA-O 3.3Å; W100-Q112 VanDerWaalsContact CE3-C 3.49Å; W100-E113 HydrophobicContact CD2-CB 4.09Å; W100-E113 HydrophobicContact CD2-CG 4.4Å; W100-E113 HydrophobicContact CE3-CB 3.91Å; W100-E113 HydrophobicContact CH2-CB 3.9Å; W100-E113 HydrophobicContact CH2-CG 4.46Å; W100-E113 HydrophobicContact CZ2-CB 4.08Å; W100-E113 HydrophobicContact CZ2-CG 4.17Å; W100-E113 HydrophobicContact CZ3-CB 3.82Å
101S96.4Very high96.2Very high5 Ų534.5 Ų34.54%0.03521%0.206CC..EExtended strand (participates in β ladder)trans-137.1149.6173.7600000113.2C86 K103 Q112 D114C86-S101 WeakPolarHBondContact O-CA 3.48Å; S101-K103 VanDerWaalsContact OG-CE 3.25Å; S101-K103 WeakPolarHBondContact OG-CE 3.2Å; S101-Q112 PolarHBondContact N-O 2.83Å; S101-Q112 PolarHBondContact O-N 2.9Å; S101-D114 WeakPolarHBondContact CB-OD2 3.41Å; S101-D114 VanDerWaalsContact OG-CG 3.26Å; S101-D114 PolarHBondContact OG-OD1 3.11Å; S101-D114 PolarHBondContact OG-OD2 3.32Å
102L96.4Very high96Very high16 Ų1636.7 Ų36.78%0.08422%0.216CC..EExtended strand (participates in β ladder)trans-94.999.9167.6-67.9167.7000108.5L58 F66 C86 E110 L111 V935L58-L102 HydrophobicContact CD2-CD1 4.07Å; L58-L102 HydrophobicContact CD2-CD2 4.4Å; L58-L102 HydrophobicContact CD2-CG 4.45Å; F66-L102 HydrophobicContact CB-CD2 4.43Å; F66-L102 HydrophobicContact CD1-CD2 3.76Å; F66-L102 HydrophobicContact CD2-CD2 3.75Å; F66-L102 HydrophobicContact CE1-CD2 3.87Å; F66-L102 HydrophobicContact CE2-CD1 4.3Å; F66-L102 HydrophobicContact CE2-CD2 3.85Å; F66-L102 HydrophobicContact CG-CD2 3.69Å; F66-L102 HydrophobicContact CZ-CD2 3.9Å; C86-L102 HydrophobicContact CB-CB 4.23Å; C86-L102 PolarHBondContact O-N 3.31Å; L102-E110 WeakPolarHBondContact CA-O 3.15Å; L102-L111 HydrophobicContact CD2-CB 3.9Å; L102-L111 HydrophobicContact CD2-CD1 3.99Å; L102-L111 HydrophobicContact CG-CD1 4.37Å; L102-V935 HydrophobicContact CD1-CB 4.27Å; L102-V935 HydrophobicContact CD1-CG1 4.08Å
103K94Very high96Very high88 Ų8838.8 Ų38.838%0.38323%0.226SC..EExtended strand (participates in β ladder)trans-100.1139.1178.4-68.4-174.5-175.7148.10110.6S101 K105 S109 E110 D114S101-K103 VanDerWaalsContact OG-CE 3.25Å; S101-K103 WeakPolarHBondContact OG-CE 3.2Å; K103-K105 PolarHBondContact O-N 2.87Å; K103-S109 CarbonylContact O-C 3.49Å; K103-S109 WeakPolarHBondContact O-CA 3.47Å; K103-E110 PolarHBondContact N-O 3.41Å; K103-E110 PolarHBondContact O-N 2.75Å; K103-D114 IonicContact NZ-OD1 2.74Å; K103-D114 PolarHBondContact NZ-OD1 2.88Å; K103-D114 IonicContact NZ-OD2 3.71Å
104V95.1Very high95.9Very high73 Ų7337.5 Ų37.544%0.44222%0.219SC..EExtended strand (participates in β ladder)trans-81.7115.7175.6-175.70000109.8A108 L934V104-A108 CarbonylContact C-O 3.49Å; V104-A108 WeakPolarHBondContact CA-O 3.34Å; V104-L934 HydrophobicContact CG1-CD1 3.98Å; V104-L934 HydrophobicContact CG2-CD1 3.78Å
105K91.9Very high95.9Very high94 Ų9437.8 Ų37.841%0.40922%0.218SC..EExtended strand (participates in β ladder)trans-126.2131.8173.4-62.5-173.4-158.2143.60109.5K103 G107 A108 E110K103-K105 PolarHBondContact O-N 2.87Å; K105-G107 PolarHBondContact O-N 2.98Å; K105-G107 VanDerWaalsContact O-N 3.13Å; K105-A108 PolarHBondContact N-O 2.99Å; K105-A108 PolarHBondContact O-N 3.02Å; K105-A108 VanDerWaalsContact O-N 3.14Å; K105-E110 WeakPolarHBondContact CD-OE2 3.13Å; K105-E110 IonicContact NZ-OE2 3.28Å; K105-E110 PolarHBondContact NZ-OE2 2.96Å
106G90.1Very high95.8Very high76 Ų7640.6 Ų40.678%0.78424%0.239SC*.THydrogen-bonded Turntrans58.628.4-17900000114.4A108 R932G106-A108 VanDerWaalsContact C-N 3.33Å; G106-A108 PolarHBondContact O-N 2.98Å; G106-R932 PolarHBondContact O-NH2 3.32Å
107G92.7Very high95.8Very high45 Ų4542 Ų4246%0.46424%0.244SC..THydrogen-bonded Turntrans75.113.5-179.400000115.5K105 L428K105-G107 PolarHBondContact O-N 2.98Å; K105-G107 VanDerWaalsContact O-N 3.13Å; G107-L428 VanDerWaalsContact O-CD1 3.23Å; G107-L428 WeakPolarHBondContact O-CD1 3.46Å
108A95.8Very high95.7Very high11 Ų1144.7 Ų44.79%0.09126%0.26CS..EExtended strand (participates in β ladder)trans-129.3152.1170.700000109.8V104 K105 G106 L428 R932 C933V104-A108 CarbonylContact C-O 3.49Å; V104-A108 WeakPolarHBondContact CA-O 3.34Å; K105-A108 PolarHBondContact N-O 2.99Å; K105-A108 PolarHBondContact O-N 3.02Å; K105-A108 VanDerWaalsContact O-N 3.14Å; G106-A108 VanDerWaalsContact C-N 3.33Å; G106-A108 PolarHBondContact O-N 2.98Å; A108-L428 HydrophobicContact CB-CD1 4.05Å; A108-R932 HydrophobicContact CB-CG 3.85Å; A108-C933 CarbonylContact C-O 3.57Å; A108-C933 WeakPolarHBondContact CA-O 3.38Å
109S97.2Very high95.5Very high8 Ų844.5 Ų44.56%0.05626%0.26CS..EExtended strand (participates in β ladder)trans-77.5144.9174.6-61.10000110.3F66 K103 C933 V935F66-S109 WeakPolarHBondContact CE1-O 3.44Å; K103-S109 CarbonylContact O-C 3.49Å; K103-S109 WeakPolarHBondContact O-CA 3.47Å; S109-C933 PolarHBondContact N-O 2.92Å; S109-V935 PolarHBondContact OG-N 2.83Å; S109-V935 PolarHBondContact OG-O 2.86Å
110E95.4Very high95.2Very high92 Ų9253.9 Ų53.943%0.4330%0.295SS..EExtended strand (participates in β ladder)trans-134.3136.9173.1-68.2178.7-179.100109.5L102 K103 K105L102-E110 WeakPolarHBondContact CA-O 3.15Å; K103-E110 PolarHBondContact N-O 3.41Å; K103-E110 PolarHBondContact O-N 2.75Å; K105-E110 WeakPolarHBondContact CD-OE2 3.13Å; K105-E110 IonicContact NZ-OE2 3.28Å; K105-E110 PolarHBondContact NZ-OE2 2.96Å
111L97.3Very high94.5Very high27 Ų2754.8 Ų54.814%0.14131%0.306CS..EExtended strand (participates in β ladder)trans-82.9130.5174.5-177.665.7000110.2I56 L58 F66 W100 L102I56-L111 HydrophobicContact CG2-CD2 4.16Å; L58-L111 HydrophobicContact CD1-CD2 4.07Å; F66-L111 HydrophobicContact CB-CB 3.78Å; F66-L111 HydrophobicContact CB-CD2 4.11Å; F66-L111 HydrophobicContact CD1-CB 4.45Å; F66-L111 HydrophobicContact CG-CB 4.34Å; W100-L111 HydrophobicContact CB-CD1 4.12Å; W100-L111 HydrophobicContact CE3-CD1 4.06Å; W100-L111 HydrophobicContact CE3-CD2 4.23Å; W100-L111 HydrophobicContact CE3-CG 3.85Å; W100-L111 HydrophobicContact CZ3-CD2 4.49Å; W100-L111 HydrophobicContact CZ3-CG 4.32Å; L102-L111 HydrophobicContact CD2-CB 3.9Å; L102-L111 HydrophobicContact CD2-CD1 3.99Å; L102-L111 HydrophobicContact CG-CD1 4.37Å
112Q95.7Very high94Very high50 Ų5059.2 Ų59.223%0.23433%0.334CS..EExtended strand (participates in β ladder)trans-143146.7175.152.5167.365.300112W100 S101 D114W100-Q112 WeakPolarHBondContact CA-O 3.3Å; W100-Q112 VanDerWaalsContact CE3-C 3.49Å; S101-Q112 PolarHBondContact N-O 2.83Å; S101-Q112 PolarHBondContact O-N 2.9Å; Q112-D114 PolarHBondContact NE2-OD1 3.14Å
113E97Very high93.5Very high46 Ų4665.2 Ų65.222%0.21537%0.374CS..EExtended strand (participates in β ladder)trans-79126170.5-168.7-173.4161.400108.9H98 W100H98-E113 IonicContact CE1-OE1 2.84Å; H98-E113 IonicContact CG-OE1 4Å; H98-E113 IonicContact ND1-OE1 3.89Å; H98-E113 PolarHBondContact ND1-OE1 2.8Å; W100-E113 HydrophobicContact CD2-CB 4.09Å; W100-E113 HydrophobicContact CD2-CG 4.4Å; W100-E113 HydrophobicContact CE3-CB 3.91Å; W100-E113 HydrophobicContact CH2-CB 3.9Å; W100-E113 HydrophobicContact CH2-CG 4.46Å; W100-E113 HydrophobicContact CZ2-CB 4.08Å; W100-E113 HydrophobicContact CZ2-CG 4.17Å; W100-E113 HydrophobicContact CZ3-CB 3.82Å
114D95.4Very high93.1Very high58 Ų5865.1 Ų65.131%0.3140%0.398SS..EExtended strand (participates in β ladder)trans-96.4-48.2-178.4-70.6-41.7000112.2L99 S101 K103 Q112L99-D114 PolarHBondContact O-N 2.86Å; S101-D114 WeakPolarHBondContact CB-OD2 3.41Å; S101-D114 VanDerWaalsContact OG-CG 3.26Å; S101-D114 PolarHBondContact OG-OD1 3.11Å; S101-D114 PolarHBondContact OG-OD2 3.32Å; K103-D114 IonicContact NZ-OD1 2.74Å; K103-D114 PolarHBondContact NZ-OD1 2.88Å; K103-D114 IonicContact NZ-OD2 3.71Å; Q112-D114 PolarHBondContact NE2-OD1 3.14Å
115E95.4Very high92.7Very high70 Ų7064 Ų6433%0.32740%0.397SS..EExtended strand (participates in β ladder)trans-152.1156.3-174.5-158.4179.2-17300111.8H98 L99 A160 F161H98-E115 WeakPolarHBondContact CA-O 3.3Å; L99-E115 PolarHBondContact N-O 3.16Å; L99-E115 PolarHBondContact O-N 2.88Å; E115-A160 WeakPolarHBondContact OE2-CA 3.37Å; E115-A160 PolarHBondContact OE2-N 2.91Å; E115-F161 HydrophobicContact CB-CD2 3.96Å; E115-F161 HydrophobicContact CB-CE2 4.21Å; E115-F161 HydrophobicContact CG-CD2 3.87Å; E115-F161 PolarHBondContact OE1-N 3.48Å; E115-F161 PolarHBondContact OE2-N 2.91Å
116S96.3Very high92.5Very high69 Ų6961.9 Ų61.948%0.48340%0.397SS..EExtended strand (participates in β ladder)trans-132.6150.5172.867.30000112.4L97 H98L97-S116 CarbonylContact O-C 3.49Å; L97-S116 WeakPolarHBondContact O-CA 3.43Å; H98-S116 WeakPolarHBondContact ND1-CB 3.36Å
117F97.1Very high92.3Very high38 Ų3863.4 Ų63.417%0.16739%0.393CS..EExtended strand (participates in β ladder)trans-146.5137.6-176.6174.6-94.2000111.2S96 L97 L119 V156 F161 A163S96-F117 CarbonylContact C-O 3.56Å; S96-F117 WeakPolarHBondContact CA-O 3.45Å; L97-F117 HydrophobicContact CD1-CD1 4.21Å; L97-F117 PolarHBondContact N-O 2.73Å; L97-F117 PolarHBondContact O-N 2.89Å; F117-L119 HydrophobicContact CE1-CB 4.07Å; F117-L119 HydrophobicContact CE1-CD1 4.26Å; F117-L119 HydrophobicContact CZ-CD1 4.44Å; F117-V156 HydrophobicContact CE1-CG1 4.45Å; F117-V156 HydrophobicContact CE1-CG2 3.93Å; F117-V156 HydrophobicContact CZ-CG2 4.29Å; F117-F161 HydrophobicContact CB-CB 3.49Å; F117-F161 VanDerWaalsContact CB-CB 3.49Å; F117-F161 HydrophobicContact CB-CD1 4.11Å; F117-F161 HydrophobicContact CB-CD2 3.55Å; F117-F161 HydrophobicContact CB-CE2 4.22Å; F117-F161 HydrophobicContact CB-CG 3.48Å; F117-F161 VanDerWaalsContact CB-CG 3.48Å; F117-F161 HydrophobicContact CD2-CB 3.77Å; F117-F161 HydrophobicContact CG-CB 3.79Å; F117-F161 HydrophobicContact CG-CG 4.13Å; F117-A163 HydrophobicContact CZ-CB 4.18Å
118T96.4Very high92Very high55 Ų5563.2 Ų63.234%0.33738%0.384SS..EExtended strand (participates in β ladder)trans-116121.6173-50.10000108.9R120T118-R120 HydrophobicContact CG2-CG 4.3Å; T118-R120 PolarHBondContact O-N 3.03Å
119L93.8Very high91.6Very high5 Ų563.7 Ų63.73%0.02639%0.388CS..  trans-67.4120.6173.9-176.365.6000109.4F117 I132 L146 T148 F154F117-L119 HydrophobicContact CE1-CB 4.07Å; F117-L119 HydrophobicContact CE1-CD1 4.26Å; F117-L119 HydrophobicContact CZ-CD1 4.44Å; L119-I132 HydrophobicContact CB-CD1 3.98Å; L119-I132 HydrophobicContact CB-CG1 4.39Å; L119-I132 HydrophobicContact CD2-CD1 4.22Å; L119-I132 HydrophobicContact CD2-CG1 3.84Å; L119-L146 HydrophobicContact CD2-CD1 4.25Å; L119-T148 HydrophobicContact CD2-CG2 3.88Å; L119-F154 HydrophobicContact CD1-CB 4.12Å; L119-F154 HydrophobicContact CD1-CD1 4.14Å; L119-F154 HydrophobicContact CD1-CD2 4.37Å; L119-F154 HydrophobicContact CD1-CG 3.95Å; L119-F154 HydrophobicContact CD2-CB 4.35Å; L119-F154 HydrophobicContact CD2-CD2 3.7Å; L119-F154 HydrophobicContact CD2-CE2 4.19Å; L119-F154 HydrophobicContact CD2-CG 4.07Å
120R90.6Very high91.5Very high201 Ų20164 Ų6476%0.75839%0.39SS*.  trans-125.9132.1178.7-64.5-176-175.6-155.40.9109.7T118T118-R120 HydrophobicContact CG2-CG 4.3Å; T118-R120 PolarHBondContact O-N 3.03Å
121G84.3Confident91.5Very high24 Ų2462.7 Ų62.725%0.24738%0.384CS..  trans-77176.8175.100000112.1
122P86.9Confident91.6Very high98 Ų9861.9 Ų61.964%0.63638%0.38SS*.SBendtrans-53147.2171.8-24.333.3000111.6G124 A125P122-G124 PolarHBondContact O-N 2.76Å; P122-G124 VanDerWaalsContact O-N 3.12Å; P122-A125 VanDerWaalsContact O-CB 3.29Å; P122-A125 WeakPolarHBondContact O-CB 3.36Å; P122-A125 PolarHBondContact O-N 2.9Å
123P85.7Confident91.6Very high142 Ų14260.8 Ų60.892%0.92238%0.376SS*.THydrogen-bonded Turntrans-52122.1177-26.734.5000111.8
124G85.1Confident91.7Very high86 Ų8660 Ų6089%0.88737%0.374SS*.THydrogen-bonded Turntrans99.5-9.9-177.900000115.2P122P122-G124 PolarHBondContact O-N 2.76Å; P122-G124 VanDerWaalsContact O-N 3.12Å
125A86.3Confident91.8Very high49 Ų4957.4 Ų57.441%0.40536%0.361SS..  trans-64.3141.7169.500000110.9P122P122-A125 VanDerWaalsContact O-CB 3.29Å; P122-A125 WeakPolarHBondContact O-CB 3.36Å; P122-A125 PolarHBondContact O-N 2.9Å
126A87.4Confident92Very high50 Ų5054.9 Ų54.941%0.41335%0.35SS..  trans-64.5139.3175.100000110S128 A129A126-S128 PolarHBondContact O-N 3.22Å; A126-A129 VanDerWaalsContact O-CB 3.3Å; A126-A129 WeakPolarHBondContact O-CB 3.23Å; A126-A129 PolarHBondContact O-N 2.78Å
127P86.1Confident92Very high107 Ų10752.8 Ų52.870%0.69533%0.334SS*.G310 helixtrans-61.8-28.1179.624.7-33.9000112.7A129 T130 Q131P127-A129 VanDerWaalsContact C-N 3.26Å; P127-A129 PolarHBondContact O-N 3.1Å; P127-T130 PolarHBondContact O-N 3.46Å; P127-T130 PolarHBondContact O-OG1 3.31Å; P127-Q131 PolarHBondContact O-N 3.11Å
128S86.6Confident92Very high42 Ų4251.8 Ų51.829%0.29433%0.33SS..G310 helixtrans-61.8-32.9172.856.10000112.2A126 T130 Q131 E149A126-S128 PolarHBondContact O-N 3.22Å; S128-T130 PolarHBondContact O-N 3.44Å; S128-Q131 PolarHBondContact O-N 3.24Å; S128-E149 WeakPolarHBondContact O-CB 3.45Å
129A88.6Confident91.9Very high21 Ų2152 Ų5217%0.17433%0.333CS..G310 helixtrans-64.6-26.5-179.700000113.2A126 P127 T148 S150 F188A126-A129 VanDerWaalsContact O-CB 3.3Å; A126-A129 WeakPolarHBondContact O-CB 3.23Å; A126-A129 PolarHBondContact O-N 2.78Å; P127-A129 VanDerWaalsContact C-N 3.26Å; P127-A129 PolarHBondContact O-N 3.1Å; A129-T148 PolarHBondContact O-OG1 2.82Å; A129-S150 WeakPolarHBondContact O-CB 3.48Å; A129-S150 PolarHBondContact O-N 2.85Å; A129-S150 PolarHBondContact O-OG 2.86Å; A129-F188 HydrophobicContact CB-CE1 4.43Å
130T93.5Very high91.8Very high15 Ų1554.1 Ų54.19%0.09235%0.349CS..G310 helixtrans-1089.5-179.258.60000113.6N95 P127 S128 I132N95-T130 PolarHBondContact ND2-O 2.87Å; P127-T130 PolarHBondContact O-N 3.46Å; P127-T130 PolarHBondContact O-OG1 3.31Å; S128-T130 PolarHBondContact O-N 3.44Å; T130-I132 PolarHBondContact O-N 3.12Å
131Q96.4Very high91.9Very high63 Ų6345.3 Ų45.329%0.29432%0.318SS..  trans-62.8122.3171.5-95.4-66.49.900109.4N95 P127 S128 T148 E149N95-Q131 PolarHBondContact OD1-OE1 3.49Å; P127-Q131 PolarHBondContact O-N 3.11Å; S128-Q131 PolarHBondContact O-N 3.24Å; Q131-T148 CarbonylContact O-C 3.6Å; Q131-T148 WeakPolarHBondContact O-CA 3.05Å; Q131-T148 WeakPolarHBondContact O-CB 3.37Å; Q131-E149 HydrophobicContact CB-CG 3.79Å; Q131-E149 PolarHBondContact O-N 3.26Å
132I98.2Very high92.5Very high11 Ų1149.9 Ų49.96%0.05633%0.333CS..EExtended strand (participates in β ladder)trans-77.7124.7179.8-62.9165.7000107.9L91 N95 L97 L119 T130 V135 L146 G147L91-I132 HydrophobicContact CD1-CB 4.29Å; L91-I132 HydrophobicContact CD1-CD1 3.91Å; L91-I132 HydrophobicContact CD1-CG2 4.45Å; L91-I132 HydrophobicContact CD2-CB 4.1Å; L91-I132 HydrophobicContact CD2-CG2 3.83Å; N95-I132 VanDerWaalsContact OD1-CB 3.26Å; N95-I132 WeakPolarHBondContact OD1-CB 3.4Å; N95-I132 WeakPolarHBondContact OD1-CD1 3.04Å; N95-I132 WeakPolarHBondContact OD1-CG1 3.44Å; N95-I132 PolarHBondContact OD1-N 3.22Å; L97-I132 HydrophobicContact CD1-CD1 4.24Å; L97-I132 HydrophobicContact CG-CD1 4.28Å; L119-I132 HydrophobicContact CB-CD1 3.98Å; L119-I132 HydrophobicContact CB-CG1 4.39Å; L119-I132 HydrophobicContact CD2-CD1 4.22Å; L119-I132 HydrophobicContact CD2-CG1 3.84Å; T130-I132 PolarHBondContact O-N 3.12Å; I132-V135 HydrophobicContact CG2-CG2 3.68Å; I132-L146 HydrophobicContact CD1-CD1 4Å; I132-L146 HydrophobicContact CG1-CB 4.48Å; I132-G147 WeakPolarHBondContact CA-O 3.45Å
133T97.3Very high92.9Very high27 Ų2746 Ų4617%0.16631%0.307CS..EExtended strand (participates in β ladder)trans-103.6-40.1178.551.80000111.5Q78 G147 E149 M190 V191Q78-T133 PolarHBondContact NE2-O 2.83Å; T133-G147 PolarHBondContact N-O 2.8Å; T133-G147 PolarHBondContact OG1-O 3.22Å; T133-E149 HydrophobicContact CG2-CG 3.76Å; T133-M190 HydrophobicContact CG2-CE 4.36Å; T133-M190 HydrophobicContact CG2-CG 4.49Å; T133-V191 VanDerWaalsContact CB-O 3.28Å; T133-V191 WeakPolarHBondContact CB-O 3.33Å; T133-V191 PolarHBondContact OG1-O 2.79Å
134V98.1Very high93.5Very high28 Ų2839.2 Ų39.217%0.1726%0.263CS..EExtended strand (participates in β ladder)trans-135.1132.1-179.5-170.50000109.8G147 E192 L194V134-G147 PolarHBondContact O-N 3.43Å; V134-E192 WeakPolarHBondContact CG2-O 3.38Å; V134-L194 HydrophobicContact CB-CB 4.01Å; V134-L194 HydrophobicContact CG1-CB 3.73Å
135V98.4Very high94.1Very high4 Ų435.6 Ų35.62%0.02422%0.222CC..EExtended strand (participates in β ladder)trans-108.3124.3171.1-1790000108.3H80 L91 L97 I132 L144 L146H80-V135 PolarHBondContact CE1-O 3.33Å; L91-V135 HydrophobicContact CD2-CG2 4.23Å; L97-V135 HydrophobicContact CD2-CG2 4.12Å; I132-V135 HydrophobicContact CG2-CG2 3.68Å; V135-L144 HydrophobicContact CG1-CD2 4.33Å; V135-L146 HydrophobicContact CB-CD2 4.31Å; V135-L146 HydrophobicContact CG1-CD2 3.93Å; V135-L146 HydrophobicContact CG2-CD2 3.98Å
136L98.2Very high94.7Very high18 Ų1833.2 Ų33.29%0.09420%0.203CC..EExtended strand (participates in β ladder)trans-116105174.817066.3000109.3H138 Y145 L194 E196 I204L136-H138 PolarHBondContact O-N 3.3Å; L136-Y145 PolarHBondContact N-O 3.38Å; L136-Y145 PolarHBondContact O-N 2.8Å; L136-L194 HydrophobicContact CB-CD2 4.03Å; L136-L194 HydrophobicContact CB-CG 3.9Å; L136-L194 HydrophobicContact CD2-CD1 4.47Å; L136-L194 HydrophobicContact CD2-CG 3.96Å; L136-E196 HydrophobicContact CD1-CB 4.36Å; L136-E196 HydrophobicContact CD2-CB 4.4Å; L136-I204 HydrophobicContact CD2-CG2 4.43Å
137P97.3Very high95.2Very high25 Ų2530.9 Ų30.916%0.16218%0.183CC..EExtended strand (participates in β ladder)trans-69.3123.5164.1-11.626.6000110.4H80 L82 L144H80-P137 HydrophobicContact CB-CG 3.76Å; L82-P137 HydrophobicContact CD2-CB 3.71Å; L82-P137 HydrophobicContact CD2-CG 4.23Å; P137-L144 HydrophobicContact CB-CD2 3.85Å; P137-L144 HydrophobicContact CG-CD2 4.11Å
138H96.4Very high95.8Very high17 Ų1725.8 Ų25.88%0.07915%0.15CC..  trans-73.1147.2178.2-172.5-101000111.2L136 S140 C141 L143 Y145 E196 P201L136-H138 PolarHBondContact O-N 3.3Å; H138-S140 VanDerWaalsContact ND1-CB 3.3Å; H138-S140 WeakPolarHBondContact ND1-CB 3.36Å; H138-S140 PolarHBondContact ND1-N 2.94Å; H138-S140 VanDerWaalsContact ND1-N 3.16Å; H138-S140 PolarHBondContact ND1-OG 2.94Å; H138-S140 PolarHBondContact O-N 3.2Å; H138-S140 VanDerWaalsContact O-N 3.12Å; H138-C141 WeakPolarHBondContact O-CA 3.45Å; H138-C141 PolarHBondContact O-N 2.88Å; H138-L143 HydrophobicContact CB-CB 4.1Å; H138-L143 WeakPolarHBondContact CB-O 3.4Å; H138-L143 PolarHBondContact N-O 3.2Å; H138-Y145 HydrophobicContact CB-CD2 4.24Å; H138-Y145 HydrophobicContact CB-CE2 3.91Å; H138-Y145 AromaticContact CD2-CE2 3.8Å; H138-E196 IonicContact CD2-OE2 3.11Å; H138-E196 PolarHBondContact CD2-OE2 3.34Å; H138-E196 IonicContact CG-OE2 3.9Å; H138-E196 IonicContact NE2-OE2 3.59Å; H138-P201 PolarHBondContact NE2-O 2.95Å; H138-P201 VanDerWaalsContact NE2-O 3.12Å
139S93.9Very high96.2Very high58 Ų5826.7 Ų26.741%0.40615%0.15SC..THydrogen-bonded Turntrans-59.4-24.4-179.362.80000114.2C141 E196S139-C141 PolarHBondContact O-N 3.49Å; S139-E196 WeakPolarHBondContact CB-OE1 3.24Å; S139-E196 WeakPolarHBondContact CB-OE2 3.48Å; S139-E196 PolarHBondContact N-OE2 3.01Å; S139-E196 PolarHBondContact OG-OE1 3.25Å; S139-E196 PolarHBondContact OG-OE2 3.11Å
140S93.3Very high96.4Very high50 Ų5026.5 Ų26.535%0.3515%0.147SC..THydrogen-bonded Turntrans-66.2-14.9171.572.80000113.8H138 E142H138-S140 VanDerWaalsContact ND1-CB 3.3Å; H138-S140 WeakPolarHBondContact ND1-CB 3.36Å; H138-S140 PolarHBondContact ND1-N 2.94Å; H138-S140 VanDerWaalsContact ND1-N 3.16Å; H138-S140 PolarHBondContact ND1-OG 2.94Å; H138-S140 PolarHBondContact O-N 3.2Å; H138-S140 VanDerWaalsContact O-N 3.12Å; S140-E142 PolarHBondContact O-N 2.83Å; S140-E142 PolarHBondContact OG-N 2.81Å
141C93.1Very high96.5Very high16 Ų1625.8 Ų25.811%0.10814%0.143CC..SBendtrans61.516.7-174.1-54.20000115.1P83 H138 S139P83-C141 PolarHBondContact O-SG 2.6Å; P83-C141 VanDerWaalsContact O-SG 3.41Å; H138-C141 WeakPolarHBondContact O-CA 3.45Å; H138-C141 PolarHBondContact O-N 2.88Å; S139-C141 PolarHBondContact O-N 3.49Å
142E94.9Very high96.5Very high121 Ų12124.7 Ų24.757%0.56514%0.139SC*.SBendtrans-109-14.1-178.4-65.7176.616400113.2S140 Q157 L158S140-E142 PolarHBondContact O-N 2.83Å; S140-E142 PolarHBondContact OG-N 2.81Å; E142-Q157 CarbonylContact O-C 3.57Å; E142-L158 PolarHBondContact O-N 2.84Å
143L96.9Very high96.5Very high16 Ų1624.1 Ų24.18%0.08414%0.136CC..EExtended strand (participates in β ladder)trans-135.3141.4-171.7-59.9174.3000111.3H138 Y145 V155 V156 L164H138-L143 HydrophobicContact CB-CB 4.1Å; H138-L143 WeakPolarHBondContact CB-O 3.4Å; H138-L143 PolarHBondContact N-O 3.2Å; L143-Y145 HydrophobicContact CB-CE2 4.05Å; L143-Y145 HydrophobicContact CD1-CE2 4.37Å; L143-V155 HydrophobicContact CB-CG1 4.3Å; L143-V155 HydrophobicContact CD1-CG1 4.38Å; L143-V155 HydrophobicContact CD2-CG1 3.91Å; L143-V155 HydrophobicContact CG-CG1 4.43Å; L143-V156 CarbonylContact C-O 3.52Å; L143-V156 WeakPolarHBondContact CA-O 3.47Å; L143-L164 HydrophobicContact CD2-CD1 3.82Å
144L97.9Very high96.5Very high0 Ų024.5 Ų24.50%014%0.135CC..EExtended strand (participates in β ladder)trans-110.3127.6163.6-63.3-178.9000109.3V89 L97 V135 P137 L146 V155 V156 L158 F161V89-L144 HydrophobicContact CG1-CD1 4.01Å; V89-L144 HydrophobicContact CG2-CD1 4.19Å; V89-L144 HydrophobicContact CG2-CD2 4.46Å; L97-L144 HydrophobicContact CD1-CD1 4.38Å; V135-L144 HydrophobicContact CG1-CD2 4.33Å; P137-L144 HydrophobicContact CB-CD2 3.85Å; P137-L144 HydrophobicContact CG-CD2 4.11Å; L144-L146 HydrophobicContact CB-CD2 4.15Å; L144-V155 CarbonylContact O-C 3.47Å; L144-V155 WeakPolarHBondContact O-CA 3.42Å; L144-V156 HydrophobicContact CB-CB 4.4Å; L144-V156 PolarHBondContact N-O 2.83Å; L144-V156 PolarHBondContact O-N 3.14Å; L144-L158 HydrophobicContact CD1-CD1 4.02Å; L144-L158 HydrophobicContact CD1-CD2 4.37Å; L144-L158 HydrophobicContact CD1-CG 4.27Å; L144-L158 HydrophobicContact CD2-CD1 3.61Å; L144-L158 HydrophobicContact CG-CD1 3.52Å; L144-L158 HydrophobicContact CG-CG 3.97Å; L144-F161 HydrophobicContact CD1-CE1 3.83Å
145Y98.4Very high96.5Very high9 Ų923.2 Ų23.24%0.03513%0.128CC..EExtended strand (participates in β ladder)trans-96.8127.5168.3-65.4-100.3000108.8L136 H138 L143 V153 F154 V155 I204 L218L136-Y145 PolarHBondContact N-O 3.38Å; L136-Y145 PolarHBondContact O-N 2.8Å; H138-Y145 HydrophobicContact CB-CD2 4.24Å; H138-Y145 HydrophobicContact CB-CE2 3.91Å; H138-Y145 AromaticContact CD2-CE2 3.8Å; L143-Y145 HydrophobicContact CB-CE2 4.05Å; L143-Y145 HydrophobicContact CD1-CE2 4.37Å; Y145-V153 HydrophobicContact CD1-CG1 4.11Å; Y145-F154 CarbonylContact C-O 3.59Å; Y145-F154 WeakPolarHBondContact CA-O 3.15Å; Y145-V155 HydrophobicContact CD1-CG2 3.66Å; Y145-V155 HydrophobicContact CE1-CG1 4.43Å; Y145-V155 HydrophobicContact CE1-CG2 3.59Å; Y145-I204 HydrophobicContact CD1-CD1 4.17Å; Y145-I204 HydrophobicContact CE1-CD1 4.31Å; Y145-L218 HydrophobicContact CE1-CD2 3.66Å; Y145-L218 VanDerWaalsContact OH-CD1 3.31Å; Y145-L218 WeakPolarHBondContact OH-CD1 3.48Å
146L98.4Very high96.4Very high0 Ų023 Ų230%013%0.127CC..EExtended strand (participates in β ladder)trans-118.2102.4-172.9-52.6-179.4000109.7L97 L119 I132 V135 L144 V153 F154 V156L97-L146 HydrophobicContact CD1-CD1 3.7Å; L97-L146 HydrophobicContact CD1-CD2 3.84Å; L97-L146 HydrophobicContact CD1-CG 4.44Å; L119-L146 HydrophobicContact CD2-CD1 4.25Å; I132-L146 HydrophobicContact CD1-CD1 4Å; I132-L146 HydrophobicContact CG1-CB 4.48Å; V135-L146 HydrophobicContact CB-CD2 4.31Å; V135-L146 HydrophobicContact CG1-CD2 3.93Å; V135-L146 HydrophobicContact CG2-CD2 3.98Å; L144-L146 HydrophobicContact CB-CD2 4.15Å; L146-V153 VanDerWaalsContact O-CA 3.32Å; L146-V153 WeakPolarHBondContact O-CA 3.45Å; L146-F154 HydrophobicContact CB-CB 4.34Å; L146-F154 PolarHBondContact N-O 2.76Å; L146-F154 PolarHBondContact O-N 2.79Å; L146-V156 HydrophobicContact CD1-CG2 3.51Å; L146-V156 HydrophobicContact CG-CG2 4.26Å
147G98.1Very high96.3Very high0 Ų026.1 Ų26.10%014%0.141CC..EExtended strand (participates in β ladder)trans-72.4141.9170.900000110.7I132 T133 V134I132-G147 WeakPolarHBondContact CA-O 3.45Å; T133-G147 PolarHBondContact N-O 2.8Å; T133-G147 PolarHBondContact OG1-O 3.22Å; V134-G147 PolarHBondContact O-N 3.43Å
148T97.5Very high96.1Very high0 Ų025.3 Ų25.30%014%0.135CC..EExtended strand (participates in β ladder)trans-128.3162.5-177.561.50000113.4L119 A129 Q131 S150 G151 N152 F154 V191L119-T148 HydrophobicContact CD2-CG2 3.88Å; A129-T148 PolarHBondContact O-OG1 2.82Å; Q131-T148 CarbonylContact O-C 3.6Å; Q131-T148 WeakPolarHBondContact O-CA 3.05Å; Q131-T148 WeakPolarHBondContact O-CB 3.37Å; T148-S150 PolarHBondContact O-N 3.41Å; T148-S150 PolarHBondContact OG1-OG 3.06Å; T148-G151 PolarHBondContact O-N 3.38Å; T148-N152 PolarHBondContact N-O 2.97Å; T148-N152 VanDerWaalsContact N-O 3.1Å; T148-N152 PolarHBondContact OG1-N 3.17Å; T148-N152 PolarHBondContact OG1-O 2.86Å; T148-F154 HydrophobicContact CG2-CD2 3.71Å; T148-F154 HydrophobicContact CG2-CE2 3.77Å; T148-V191 PolarHBondContact O-N 2.7Å; T148-V191 VanDerWaalsContact O-N 3.16Å
149E95.1Very high95.6Very high62 Ų6228.9 Ų28.929%0.2916%0.159SC..THydrogen-bonded Turntrans-59.1-27.5174.5-62.1-176.3174.300112.3S128 Q131 T133 G151 F188 M190S128-E149 WeakPolarHBondContact O-CB 3.45Å; Q131-E149 HydrophobicContact CB-CG 3.79Å; Q131-E149 PolarHBondContact O-N 3.26Å; T133-E149 HydrophobicContact CG2-CG 3.76Å; E149-G151 PolarHBondContact O-N 3Å; E149-F188 WeakPolarHBondContact O-CB 2.9Å; E149-M190 VanDerWaalsContact O-CA 3.28Å; E149-M190 WeakPolarHBondContact O-CA 3.5Å; E149-M190 PolarHBondContact O-N 3.16Å
150S93.9Very high95.4Very high16 Ų1628.9 Ų28.911%0.11216%0.163CC..THydrogen-bonded Turntrans-64.8-21.1174.867.90000114.1A129 T148 N152A129-S150 WeakPolarHBondContact O-CB 3.48Å; A129-S150 PolarHBondContact O-N 2.85Å; A129-S150 PolarHBondContact O-OG 2.86Å; T148-S150 PolarHBondContact O-N 3.41Å; T148-S150 PolarHBondContact OG1-OG 3.06Å; S150-N152 PolarHBondContact OG-N 3.44Å; S150-N152 PolarHBondContact OG-ND2 2.85Å; S150-N152 VanDerWaalsContact OG-ND2 3.09Å
151G95Very high95.4Very high0 Ų027.4 Ų27.40%015%0.15CC..SBendtrans93.8-1.3-169.400000114T148 E149 Y208T148-G151 PolarHBondContact O-N 3.38Å; E149-G151 PolarHBondContact O-N 3Å; G151-Y208 WeakPolarHBondContact O-CE1 3.32Å
152N96.1Very high95.5Very high40 Ų4034.6 Ų34.621%0.21418%0.175CC..  trans-87.3144.9176.6-60.2-38.5000110.6T148 S150 F154 S170 S171T148-N152 PolarHBondContact N-O 2.97Å; T148-N152 VanDerWaalsContact N-O 3.1Å; T148-N152 PolarHBondContact OG1-N 3.17Å; T148-N152 PolarHBondContact OG1-O 2.86Å; S150-N152 PolarHBondContact OG-N 3.44Å; S150-N152 PolarHBondContact OG-ND2 2.85Å; S150-N152 VanDerWaalsContact OG-ND2 3.09Å; N152-F154 HydrophobicContact CB-CD2 4.5Å; N152-F154 HydrophobicContact CB-CE2 3.91Å; N152-F154 HydrophobicContact CB-CZ 4.31Å; N152-S170 WeakPolarHBondContact OD1-CA 3.41Å; N152-S170 WeakPolarHBondContact OD1-CB 3.42Å; N152-S171 PolarHBondContact OD1-N 2.82Å
153V98.1Very high95.5Very high0 Ų030.6 Ų30.60%016%0.163CC..EExtended strand (participates in β ladder)trans-107.8114.8170.4-176.40000108.9Y145 L146 I169 V191 L194 I206Y145-V153 HydrophobicContact CD1-CG1 4.11Å; L146-V153 VanDerWaalsContact O-CA 3.32Å; L146-V153 WeakPolarHBondContact O-CA 3.45Å; V153-I169 HydrophobicContact CB-CB 4.22Å; V153-I169 PolarHBondContact N-O 3.12Å; V153-I169 PolarHBondContact O-N 2.99Å; V153-V191 HydrophobicContact CG2-CG2 4.35Å; V153-L194 HydrophobicContact CG1-CD1 4.16Å; V153-L194 HydrophobicContact CG1-CD2 3.86Å; V153-L194 HydrophobicContact CG2-CD1 4.12Å; V153-I206 HydrophobicContact CG2-CD1 4.03Å; V153-I206 HydrophobicContact CG2-CG1 4.41Å; V153-I206 HydrophobicContact CG2-CG2 4.22Å
154F97.4Very high95.4Very high34 Ų3431 Ų3115%0.14917%0.165CC..EExtended strand (participates in β ladder)trans-91.2151.9175.2-64.5-92.3000110.5L119 Y145 L146 T148 N152 T168L119-F154 HydrophobicContact CD1-CB 4.12Å; L119-F154 HydrophobicContact CD1-CD1 4.14Å; L119-F154 HydrophobicContact CD1-CD2 4.37Å; L119-F154 HydrophobicContact CD1-CG 3.95Å; L119-F154 HydrophobicContact CD2-CB 4.35Å; L119-F154 HydrophobicContact CD2-CD2 3.7Å; L119-F154 HydrophobicContact CD2-CE2 4.19Å; L119-F154 HydrophobicContact CD2-CG 4.07Å; Y145-F154 CarbonylContact C-O 3.59Å; Y145-F154 WeakPolarHBondContact CA-O 3.15Å; L146-F154 HydrophobicContact CB-CB 4.34Å; L146-F154 PolarHBondContact N-O 2.76Å; L146-F154 PolarHBondContact O-N 2.79Å; T148-F154 HydrophobicContact CG2-CD2 3.71Å; T148-F154 HydrophobicContact CG2-CE2 3.77Å; N152-F154 HydrophobicContact CB-CD2 4.5Å; N152-F154 HydrophobicContact CB-CE2 3.91Å; N152-F154 HydrophobicContact CB-CZ 4.31Å; F154-T168 HydrophobicContact CD1-CG2 4.17Å; F154-T168 HydrophobicContact CE1-CG2 4.26Å
155V97.7Very high95.2Very high2 Ų238.9 Ų38.91%0.01220%0.202CC..EExtended strand (participates in β ladder)trans-115.6132176.8-173.40000109.2L143 L144 Y145 A163 L164 R167L143-V155 HydrophobicContact CB-CG1 4.3Å; L143-V155 HydrophobicContact CD1-CG1 4.38Å; L143-V155 HydrophobicContact CD2-CG1 3.91Å; L143-V155 HydrophobicContact CG-CG1 4.43Å; L144-V155 CarbonylContact O-C 3.47Å; L144-V155 WeakPolarHBondContact O-CA 3.42Å; Y145-V155 HydrophobicContact CD1-CG2 3.66Å; Y145-V155 HydrophobicContact CE1-CG1 4.43Å; Y145-V155 HydrophobicContact CE1-CG2 3.59Å; V155-A163 WeakPolarHBondContact O-CA 3.29Å; V155-L164 HydrophobicContact CB-CB 4.35Å; V155-L164 HydrophobicContact CG1-CD1 4.2Å; V155-L164 PolarHBondContact O-N 2.7Å; V155-R167 HydrophobicContact CB-CB 4.01Å; V155-R167 HydrophobicContact CG1-CB 4.47Å; V155-R167 HydrophobicContact CG2-CB 3.77Å; V155-R167 WeakPolarHBondContact CG2-O 3.47Å
156V97.5Very high94.9Very high0 Ų044.9 Ų44.90%024%0.235CC..EExtended strand (participates in β ladder)trans-125.6135.7178.8-175.60000109.9F117 L143 L144 L146 F161 R162F117-V156 HydrophobicContact CE1-CG1 4.45Å; F117-V156 HydrophobicContact CE1-CG2 3.93Å; F117-V156 HydrophobicContact CZ-CG2 4.29Å; L143-V156 CarbonylContact C-O 3.52Å; L143-V156 WeakPolarHBondContact CA-O 3.47Å; L144-V156 HydrophobicContact CB-CB 4.4Å; L144-V156 PolarHBondContact N-O 2.83Å; L144-V156 PolarHBondContact O-N 3.14Å; L146-V156 HydrophobicContact CD1-CG2 3.51Å; L146-V156 HydrophobicContact CG-CG2 4.26Å; V156-F161 HydrophobicContact CG1-CB 4.28Å; V156-F161 HydrophobicContact CG1-CD1 3.62Å; V156-F161 HydrophobicContact CG1-CE1 4.47Å; V156-F161 HydrophobicContact CG1-CG 4.43Å; V156-R162 WeakPolarHBondContact CA-O 3.37Å
157Q96.1Very high94.7Very high83 Ų8351.1 Ų51.139%0.38826%0.258SS..EExtended strand (participates in β ladder)trans-77.6145.4178.3-173.8174.7-4.500112.8E142 R162 L164E142-Q157 CarbonylContact O-C 3.57Å; Q157-R162 PolarHBondContact N-O 2.95Å; Q157-L164 HydrophobicContact CB-CD1 4.5Å
158L92.7Very high94.6Very high7 Ų753.4 Ų53.44%0.03727%0.272CS..THydrogen-bonded Turntrans-128139.9170.6-74.4175.8000111.2L82 V89 L99 E142 L144 F161L82-L158 HydrophobicContact CD1-CD1 4.12Å; L82-L158 HydrophobicContact CD2-CD1 4.26Å; V89-L158 HydrophobicContact CG2-CD1 4.41Å; L99-L158 HydrophobicContact CD1-CD2 4.24Å; L99-L158 HydrophobicContact CD2-CD2 4.16Å; E142-L158 PolarHBondContact O-N 2.84Å; L144-L158 HydrophobicContact CD1-CD1 4.02Å; L144-L158 HydrophobicContact CD1-CD2 4.37Å; L144-L158 HydrophobicContact CD1-CG 4.27Å; L144-L158 HydrophobicContact CD2-CD1 3.61Å; L144-L158 HydrophobicContact CG-CD1 3.52Å; L144-L158 HydrophobicContact CG-CG 3.97Å; L158-F161 HydrophobicContact CD2-CD1 3.96Å; L158-F161 HydrophobicContact CD2-CE1 3.47Å; L158-F161 VanDerWaalsContact CD2-CE1 3.47Å; L158-F161 HydrophobicContact CD2-CZ 4.01Å; L158-F161 HydrophobicContact CG-CE1 4.49Å
159P85.6Confident94.6Very high92 Ų9253.7 Ų53.760%0.59727%0.274SS*.THydrogen-bonded Turncis-69.4177.4-19.733.4-35.5000111.1
160A90Very high94.6Very high59 Ų5952.5 Ų52.549%0.48827%0.272SS..THydrogen-bonded Turntrans70.379-174.400000112.6E115 R162E115-A160 WeakPolarHBondContact OE2-CA 3.37Å; E115-A160 PolarHBondContact OE2-N 2.91Å; A160-R162 PolarHBondContact O-N 2.83Å
161F93.8Very high94.6Very high18 Ų1851.8 Ų51.88%0.07927%0.267CS..THydrogen-bonded Turntrans-52.3107.9-175.3-77.6-56.5000112.6L97 L99 E115 F117 L144 V156 L158L97-F161 HydrophobicContact CB-CZ 4.24Å; L99-F161 HydrophobicContact CB-CE2 3.73Å; L99-F161 HydrophobicContact CB-CZ 3.83Å; E115-F161 HydrophobicContact CB-CD2 3.96Å; E115-F161 HydrophobicContact CB-CE2 4.21Å; E115-F161 HydrophobicContact CG-CD2 3.87Å; E115-F161 PolarHBondContact OE1-N 3.48Å; E115-F161 PolarHBondContact OE2-N 2.91Å; F117-F161 HydrophobicContact CB-CB 3.49Å; F117-F161 VanDerWaalsContact CB-CB 3.49Å; F117-F161 HydrophobicContact CB-CD1 4.11Å; F117-F161 HydrophobicContact CB-CD2 3.55Å; F117-F161 HydrophobicContact CB-CE2 4.22Å; F117-F161 HydrophobicContact CB-CG 3.48Å; F117-F161 VanDerWaalsContact CB-CG 3.48Å; F117-F161 HydrophobicContact CD2-CB 3.77Å; F117-F161 HydrophobicContact CG-CB 3.79Å; F117-F161 HydrophobicContact CG-CG 4.13Å; L144-F161 HydrophobicContact CD1-CE1 3.83Å; V156-F161 HydrophobicContact CG1-CB 4.28Å; V156-F161 HydrophobicContact CG1-CD1 3.62Å; V156-F161 HydrophobicContact CG1-CE1 4.47Å; V156-F161 HydrophobicContact CG1-CG 4.43Å; L158-F161 HydrophobicContact CD2-CD1 3.96Å; L158-F161 HydrophobicContact CD2-CE1 3.47Å; L158-F161 VanDerWaalsContact CD2-CE1 3.47Å; L158-F161 HydrophobicContact CD2-CZ 4.01Å; L158-F161 HydrophobicContact CG-CE1 4.49Å
162R94.8Very high94.4Very high168 Ų16855.4 Ų55.463%0.63429%0.287SS*.EExtended strand (participates in β ladder)trans-138125.2176.1-177.6179.4175.8-179.4-1.5110.1V156 Q157 A160V156-R162 WeakPolarHBondContact CA-O 3.37Å; Q157-R162 PolarHBondContact N-O 2.95Å; A160-R162 PolarHBondContact O-N 2.83Å
163A94.8Very high94.3Very high37 Ų3754.3 Ų54.331%0.30628%0.283SS..EExtended strand (participates in β ladder)trans-68.2130.4171.600000110.6F117 V155F117-A163 HydrophobicContact CZ-CB 4.18Å; V155-A163 WeakPolarHBondContact O-CA 3.29Å
164L95.4Very high94.1Very high25 Ų2554.3 Ų54.313%0.13128%0.283CS..  trans-102.284.6177.4-57.1-178.8000108.5L143 V155 Q157 D166 R167L143-L164 HydrophobicContact CD2-CD1 3.82Å; V155-L164 HydrophobicContact CB-CB 4.35Å; V155-L164 HydrophobicContact CG1-CD1 4.2Å; V155-L164 PolarHBondContact O-N 2.7Å; Q157-L164 HydrophobicContact CB-CD1 4.5Å; L164-D166 PolarHBondContact O-N 3.33Å; L164-R167 HydrophobicContact CB-CB 4.4Å; L164-R167 HydrophobicContact CB-CG 4.39Å; L164-R167 PolarHBondContact O-N 2.92Å; L164-R167 VanDerWaalsContact O-N 3.08Å
165E92.1Very high93.8Very high165 Ų16553.2 Ų53.277%0.77128%0.278SS*.G310 helixtrans-59.5-32.3-175.5-66.1-175.6174.600112.6R167 T168E165-R167 PolarHBondContact O-N 3.07Å; E165-T168 WeakPolarHBondContact CA-OG1 3.41Å; E165-T168 WeakPolarHBondContact O-CB 3.45Å; E165-T168 PolarHBondContact O-N 3.35Å; E165-T168 VanDerWaalsContact O-N 3.15Å; E165-T168 PolarHBondContact O-OG1 2.8Å
166D92.8Very high93.5Very high135 Ų13559 Ų5972%0.72231%0.305SS*.G310 helixtrans-63.1-21.3177.660.9-58.1000113.6L164L164-D166 PolarHBondContact O-N 3.33Å
167R95.2Very high93.2Very high131 Ų13164.3 Ų64.349%0.49433%0.325SS..G310 helixtrans-103.67.6179.1-59-171.1179.7-156.1-0.6113.4V155 L164 E165 I169V155-R167 HydrophobicContact CB-CB 4.01Å; V155-R167 HydrophobicContact CG1-CB 4.47Å; V155-R167 HydrophobicContact CG2-CB 3.77Å; V155-R167 WeakPolarHBondContact CG2-O 3.47Å; L164-R167 HydrophobicContact CB-CB 4.4Å; L164-R167 HydrophobicContact CB-CG 4.39Å; L164-R167 PolarHBondContact O-N 2.92Å; L164-R167 VanDerWaalsContact O-N 3.08Å; E165-R167 PolarHBondContact O-N 3.07Å; R167-I169 PolarHBondContact O-N 2.98Å
168T95.8Very high92.9Very high47 Ų4760.6 Ų60.629%0.28831%0.308SS..  trans-64.8124.4-179.6-53.80000110.5F154 E165 S170F154-T168 HydrophobicContact CD1-CG2 4.17Å; F154-T168 HydrophobicContact CE1-CG2 4.26Å; E165-T168 WeakPolarHBondContact CA-OG1 3.41Å; E165-T168 WeakPolarHBondContact O-CB 3.45Å; E165-T168 PolarHBondContact O-N 3.35Å; E165-T168 VanDerWaalsContact O-N 3.15Å; E165-T168 PolarHBondContact O-OG1 2.8Å; T168-S170 PolarHBondContact O-N 3.17Å
169I97.1Very high92.4Very high7 Ų763.2 Ų63.24%0.03633%0.325CS..BIsolated β-bridgetrans-96.797.2174.8-53.2164.9000106.9V153 R167 V174 I204 I206 W216 L218V153-I169 HydrophobicContact CB-CB 4.22Å; V153-I169 PolarHBondContact N-O 3.12Å; V153-I169 PolarHBondContact O-N 2.99Å; R167-I169 PolarHBondContact O-N 2.98Å; I169-V174 HydrophobicContact CG2-CG2 3.74Å; I169-I204 HydrophobicContact CD1-CD1 3.63Å; I169-I206 HydrophobicContact CD1-CD1 4.44Å; I169-I206 HydrophobicContact CG2-CD1 3.88Å; I169-W216 HydrophobicContact CD1-CG 4.31Å; I169-W216 HydrophobicContact CG2-CD2 4.08Å; I169-W216 HydrophobicContact CG2-CE3 4.43Å; I169-W216 HydrophobicContact CG2-CH2 4.49Å; I169-W216 HydrophobicContact CG2-CZ2 4.14Å; I169-L218 HydrophobicContact CD1-CD2 4Å
170S94.9Very high92.2Very high36 Ų3666.3 Ų66.325%0.25233%0.332SS..  trans-80.2151.2-179.8710000111.8N152 T168 D172 A173 V174N152-S170 WeakPolarHBondContact OD1-CA 3.41Å; N152-S170 WeakPolarHBondContact OD1-CB 3.42Å; T168-S170 PolarHBondContact O-N 3.17Å; S170-D172 VanDerWaalsContact C-N 3.25Å; S170-D172 PolarHBondContact O-N 3.05Å; S170-A173 WeakPolarHBondContact O-CA 3.28Å; S170-A173 WeakPolarHBondContact O-CB 3.34Å; S170-A173 PolarHBondContact O-N 3.23Å; S170-A173 VanDerWaalsContact OG-CB 3.26Å; S170-A173 WeakPolarHBondContact OG-CB 3.38Å; S170-A173 PolarHBondContact OG-N 2.78Å; S170-A173 VanDerWaalsContact OG-N 3.09Å; S170-V174 PolarHBondContact O-N 2.86Å
171S93.7Very high91.6Very high2 Ų270.5 Ų70.51%0.01434%0.342CS..Hα-helixtrans-55.7-43.1174170.40000111.5N152 A173 V174 L175 E189N152-S171 PolarHBondContact OD1-N 2.82Å; S171-A173 VanDerWaalsContact C-N 3.29Å; S171-A173 PolarHBondContact O-N 2.88Å; S171-V174 PolarHBondContact O-N 3.21Å; S171-V174 VanDerWaalsContact O-N 3.12Å; S171-L175 VanDerWaalsContact O-CG 3.31Å; S171-L175 WeakPolarHBondContact O-CG 3.37Å; S171-L175 PolarHBondContact O-N 3.36Å; S171-E189 WeakPolarHBondContact OG-CG 3.31Å
172D91.9Very high90.7Very high76 Ų7669.9 Ų69.941%0.40634%0.339SS..Hα-helixtrans-63.3-36.4177-66.8-41.2000112S170 V174 L175 Q176 R185S170-D172 VanDerWaalsContact C-N 3.25Å; S170-D172 PolarHBondContact O-N 3.05Å; D172-V174 VanDerWaalsContact C-N 3.34Å; D172-L175 PolarHBondContact O-N 2.96Å; D172-Q176 WeakPolarHBondContact O-CB 3.26Å; D172-Q176 WeakPolarHBondContact O-CG 3.28Å; D172-Q176 PolarHBondContact O-N 2.81Å; D172-Q176 VanDerWaalsContact O-N 3.08Å; D172-R185 IonicContact OD1-CZ 3.7Å; D172-R185 IonicContact OD1-NH1 3.59Å; D172-R185 PolarHBondContact OD1-NH1 2.81Å; D172-R185 IonicContact OD2-NH1 2.97Å
173A93.3Very high89.9Confident16 Ų1667.5 Ų67.513%0.13233%0.33CS..Hα-helixtrans-63.5-41.5174.500000111.1S170 S171 R177S170-A173 WeakPolarHBondContact O-CA 3.28Å; S170-A173 WeakPolarHBondContact O-CB 3.34Å; S170-A173 PolarHBondContact O-N 3.23Å; S170-A173 VanDerWaalsContact OG-CB 3.26Å; S170-A173 WeakPolarHBondContact OG-CB 3.38Å; S170-A173 PolarHBondContact OG-N 2.78Å; S170-A173 VanDerWaalsContact OG-N 3.09Å; S171-A173 VanDerWaalsContact C-N 3.29Å; S171-A173 PolarHBondContact O-N 2.88Å; A173-R177 VanDerWaalsContact CA-NH1 3.3Å; A173-R177 WeakPolarHBondContact O-CD 3.4Å; A173-R177 VanDerWaalsContact O-CZ 3.3Å; A173-R177 PolarHBondContact O-NE 2.96Å; A173-R177 PolarHBondContact O-NH1 2.99Å
174V94.1Very high89.1Confident0 Ų072.8 Ų72.80%035%0.349CS..Hα-helixtrans-65.3-50.3176175.50000111.3I169 S170 S171 D172 Q176 R177 L178 Y208 V214 W216 V223I169-V174 HydrophobicContact CG2-CG2 3.74Å; S170-V174 PolarHBondContact O-N 2.86Å; S171-V174 PolarHBondContact O-N 3.21Å; S171-V174 VanDerWaalsContact O-N 3.12Å; D172-V174 VanDerWaalsContact C-N 3.34Å; V174-Q176 VanDerWaalsContact C-N 3.31Å; V174-Q176 PolarHBondContact O-N 2.97Å; V174-R177 PolarHBondContact O-N 3.43Å; V174-L178 HydrophobicContact CG1-CD1 4.47Å; V174-Y208 HydrophobicContact CG1-CE2 4.28Å; V174-Y208 WeakPolarHBondContact CG2-OH 3.41Å; V174-V214 HydrophobicContact CG1-CB 4.38Å; V174-V214 HydrophobicContact CG1-CG1 3.84Å; V174-V214 HydrophobicContact CG1-CG2 3.84Å; V174-W216 HydrophobicContact CB-CZ3 4.49Å; V174-W216 HydrophobicContact CG2-CE3 3.94Å; V174-W216 HydrophobicContact CG2-CZ3 3.87Å; V174-V223 HydrophobicContact CG1-CG2 4.23Å
175L91.5Very high88Confident11 Ų1177.6 Ų77.66%0.05837%0.365CS..Hα-helixtrans-62.5-35-175.8-65.1173.1000113.2S171 D172 R177 L178 R183 R185 L212S171-L175 VanDerWaalsContact O-CG 3.31Å; S171-L175 WeakPolarHBondContact O-CG 3.37Å; S171-L175 PolarHBondContact O-N 3.36Å; D172-L175 PolarHBondContact O-N 2.96Å; L175-R177 PolarHBondContact O-N 2.56Å; L175-L178 HydrophobicContact CD2-CD1 4.19Å; L175-L178 PolarHBondContact O-N 3.21Å; L175-L178 VanDerWaalsContact O-N 3.12Å; L175-R183 PolarHBondContact O-NE 2.91Å; L175-R185 HydrophobicContact CD1-CB 3.95Å; L175-L212 HydrophobicContact CD2-CD2 4Å
176Q91.7Very high87.2Confident124 Ų12475.9 Ų75.958%0.57935%0.351SS*.Hα-helixtrans-61.1-24176-77.8169.41300113.4D172 V174 R183D172-Q176 WeakPolarHBondContact O-CB 3.26Å; D172-Q176 WeakPolarHBondContact O-CG 3.28Å; D172-Q176 PolarHBondContact O-N 2.81Å; D172-Q176 VanDerWaalsContact O-N 3.08Å; V174-Q176 VanDerWaalsContact C-N 3.31Å; V174-Q176 PolarHBondContact O-N 2.97Å; Q176-R183 PolarHBondContact O-NH2 3.47Å
177R90.5Very high86.2Confident112 Ų11275.1 Ų75.142%0.42335%0.351SS..THydrogen-bonded Turntrans-92.8-1.1-178.8-7851.9152.8-170.315112.1A173 V174 L175 V223A173-R177 VanDerWaalsContact CA-NH1 3.3Å; A173-R177 WeakPolarHBondContact O-CD 3.4Å; A173-R177 VanDerWaalsContact O-CZ 3.3Å; A173-R177 PolarHBondContact O-NE 2.96Å; A173-R177 PolarHBondContact O-NH1 2.99Å; V174-R177 PolarHBondContact O-N 3.43Å; L175-R177 PolarHBondContact O-N 2.56Å; R177-V223 HydrophobicContact CB-CB 4.31Å; R177-V223 HydrophobicContact CB-CG2 3.82Å
178L88.5Confident85.4Confident5 Ų573.3 Ų73.33%0.02635%0.347CS..SBendtrans-100.7158.9-179-63.5179.2000112.6V174 L175 A182 R183 L212 V214 V223 H226V174-L178 HydrophobicContact CG1-CD1 4.47Å; L175-L178 HydrophobicContact CD2-CD1 4.19Å; L175-L178 PolarHBondContact O-N 3.21Å; L175-L178 VanDerWaalsContact O-N 3.12Å; L178-A182 HydrophobicContact CB-CB 4.18Å; L178-A182 HydrophobicContact CD1-CB 4.17Å; L178-R183 PolarHBondContact O-NE 3.18Å; L178-R183 PolarHBondContact O-NH2 2.97Å; L178-L212 HydrophobicContact CD1-CD1 3.76Å; L178-L212 HydrophobicContact CD1-CD2 3.63Å; L178-L212 HydrophobicContact CD1-CG 4.36Å; L178-V214 HydrophobicContact CD1-CG1 4.4Å; L178-V214 HydrophobicContact CD2-CG1 4.22Å; L178-V223 HydrophobicContact CD2-CB 4.34Å; L178-V223 HydrophobicContact CD2-CG1 3.9Å; L178-V223 HydrophobicContact CD2-CG2 4.11Å; L178-H226 HydrophobicContact CD2-CB 3.84Å
179P84.1Confident84.9Confident61 Ų6171.1 Ų71.140%0.39633%0.334SS..  trans-60.9157.1167.5-20.133000112.5E181 A182 R183P179-E181 VanDerWaalsContact C-N 3.3Å; P179-E181 PolarHBondContact O-N 2.86Å; P179-A182 PolarHBondContact O-N 3.04Å; P179-A182 VanDerWaalsContact O-N 3.12Å; P179-R183 WeakPolarHBondContact O-CG 3.16Å
180E80.6Confident84.7Confident157 Ų15773.9 Ų73.973%0.73435%0.347SS*.G310 helixtrans-58.7-36.7-171.6-163.6164.2-165.300113.8A182 R183E180-A182 VanDerWaalsContact C-N 3.25Å; E180-A182 PolarHBondContact O-N 3.21Å; E180-R183 WeakPolarHBondContact O-CB 3.28Å; E180-R183 PolarHBondContact O-N 3.06Å; E180-R183 VanDerWaalsContact O-N 3.11Å
181E76.6Confident84.9Confident148 Ų14872.1 Ų72.169%0.69234%0.335SS*.G310 helixtrans-58.9-35.8178.9-59.9179.3-179.200112.7P179 H184P179-E181 VanDerWaalsContact C-N 3.3Å; P179-E181 PolarHBondContact O-N 2.86Å; E181-H184 PolarHBondContact O-ND1 3.27Å
182A76.3Confident85.1Confident4 Ų473.8 Ų73.83%0.03334%0.343CS..G310 helixtrans-85.5-2.8-178.200000113.9L178 P179 E180 R210L178-A182 HydrophobicContact CB-CB 4.18Å; L178-A182 HydrophobicContact CD1-CB 4.17Å; P179-A182 PolarHBondContact O-N 3.04Å; P179-A182 VanDerWaalsContact O-N 3.12Å; E180-A182 VanDerWaalsContact C-N 3.25Å; E180-A182 PolarHBondContact O-N 3.21Å; A182-R210 PolarHBondContact O-NH2 2.92Å
183R78.3Confident85.3Confident118 Ų11870.3 Ų70.345%0.44532%0.324SS..G310 helixtrans-86.1-6.2-173.4-67.8-178.3-173-178.5-1.9115.5L175 Q176 L178 P179 E180 R185L175-R183 PolarHBondContact O-NE 2.91Å; Q176-R183 PolarHBondContact O-NH2 3.47Å; L178-R183 PolarHBondContact O-NE 3.18Å; L178-R183 PolarHBondContact O-NH2 2.97Å; P179-R183 WeakPolarHBondContact O-CG 3.16Å; E180-R183 WeakPolarHBondContact O-CB 3.28Å; E180-R183 PolarHBondContact O-N 3.06Å; E180-R183 VanDerWaalsContact O-N 3.11Å; R183-R185 PolarHBondContact O-N 2.62Å; R183-R185 VanDerWaalsContact O-N 3.11Å
184H77.4Confident85.6Confident149 Ų14969.8 Ų69.869%0.6932%0.319SS*.  trans-65.5111.8177-65.393.6000110.4E181E181-H184 PolarHBondContact O-ND1 3.27Å
185R71.1Confident85.8Confident125 Ų12571.7 Ų71.747%0.47233%0.328SS..  trans-102.3152.9-175.166.4176.1-77.5-177.5-5.5113.8D172 L175 R183 E189D172-R185 IonicContact OD1-CZ 3.7Å; D172-R185 IonicContact OD1-NH1 3.59Å; D172-R185 PolarHBondContact OD1-NH1 2.81Å; D172-R185 IonicContact OD2-NH1 2.97Å; L175-R185 HydrophobicContact CD1-CB 3.95Å; R183-R185 PolarHBondContact O-N 2.62Å; R183-R185 VanDerWaalsContact O-N 3.11Å; R185-E189 WeakPolarHBondContact CA-OE1 3.2Å; R185-E189 VanDerWaalsContact CB-OE1 3.28Å; R185-E189 WeakPolarHBondContact CB-OE1 3.07Å
186R75.4Confident86.1Confident129 Ų12972.9 Ų72.949%0.48733%0.333SS..  trans-86.6168.5159.6-67.7-176178.8-1771.4109.6F188 E189R186-F188 VanDerWaalsContact C-N 3.32Å; R186-F188 WeakPolarHBondContact CB-O 3.32Å; R186-E189 PolarHBondContact N-OE1 2.94Å
187V73.1Confident86.3Confident119 Ų11968.1 Ų68.172%0.72131%0.311SS*.SBendtrans-63.5-43.5174.3177.10000110.2
188F77.3Confident86.5Confident94 Ų9465.4 Ų65.441%0.41231%0.308SS..  trans-114.4114.9170.8-66-73.7000107.7A129 E149 R186 M190A129-F188 HydrophobicContact CB-CE1 4.43Å; E149-F188 WeakPolarHBondContact O-CB 2.9Å; R186-F188 VanDerWaalsContact C-N 3.32Å; R186-F188 WeakPolarHBondContact CB-O 3.32Å; F188-M190 VanDerWaalsContact C-N 3.32Å
189E85.5Confident86.7Confident1 Ų170.4 Ų70.41%0.00533%0.326CS..  trans-73.8-28.7176.4-76.7-71.3128.300111.8S171 R185 R186 Y208 S209 R210S171-E189 WeakPolarHBondContact OG-CG 3.31Å; R185-E189 WeakPolarHBondContact CA-OE1 3.2Å; R185-E189 VanDerWaalsContact CB-OE1 3.28Å; R185-E189 WeakPolarHBondContact CB-OE1 3.07Å; R186-E189 PolarHBondContact N-OE1 2.94Å; E189-Y208 HydrophobicContact CB-CD1 3.66Å; E189-Y208 HydrophobicContact CB-CE1 4.23Å; E189-Y208 HydrophobicContact CB-CG 4.34Å; E189-Y208 HydrophobicContact CG-CD1 4.45Å; E189-S209 PolarHBondContact O-N 3.16Å; E189-S209 VanDerWaalsContact O-N 3.16Å; E189-R210 IonicContact OE1-NE 3.56Å; E189-R210 PolarHBondContact OE1-NE 3.42Å; E189-R210 WeakPolarHBondContact OE2-CD 3.48Å; E189-R210 IonicContact OE2-CZ 2.85Å; E189-R210 IonicContact OE2-NE 3.02Å; E189-R210 PolarHBondContact OE2-NE 3.03Å; E189-R210 IonicContact OE2-NH2 3.52Å
190M93.9Very high87.2Confident64 Ų6469.9 Ų69.932%0.31532%0.32SS..  trans53106.4-179-176.3166.3176.900113.4T133 E149 F188 E192 Y208 S209T133-M190 HydrophobicContact CG2-CE 4.36Å; T133-M190 HydrophobicContact CG2-CG 4.49Å; E149-M190 VanDerWaalsContact O-CA 3.28Å; E149-M190 WeakPolarHBondContact O-CA 3.5Å; E149-M190 PolarHBondContact O-N 3.16Å; F188-M190 VanDerWaalsContact C-N 3.32Å; M190-E192 WeakPolarHBondContact CE-OE1 3.23Å; M190-E192 PolarHBondContact O-N 3.43Å; M190-Y208 WeakPolarHBondContact O-CA 3.25Å; M190-S209 PolarHBondContact O-N 2.78Å
191V97.7Very high87.9Confident0 Ų065.1 Ų65.10%030%0.303CS..EExtended strand (participates in β ladder)trans-72.2110.9174.9-176.80000108.7T133 T148 V153 A193 L194 I206 Y208T133-V191 VanDerWaalsContact CB-O 3.28Å; T133-V191 WeakPolarHBondContact CB-O 3.33Å; T133-V191 PolarHBondContact OG1-O 2.79Å; T148-V191 PolarHBondContact O-N 2.7Å; T148-V191 VanDerWaalsContact O-N 3.16Å; V153-V191 HydrophobicContact CG2-CG2 4.35Å; V191-A193 WeakPolarHBondContact CG1-O 3.45Å; V191-L194 HydrophobicContact CG1-CB 4.25Å; V191-I206 HydrophobicContact CG1-CG2 4.22Å; V191-I206 HydrophobicContact CG2-CG2 4.43Å; V191-Y208 HydrophobicContact CG2-CD1 4.38Å; V191-Y208 HydrophobicContact CG2-CE1 4.19Å
192E97.5Very high88.9Confident37 Ų3759.7 Ų59.717%0.17328%0.279CS..EExtended strand (participates in β ladder)trans-94.8-27.7177.8-59.2-70.1-173.800111.8V134 M190 G207 S209V134-E192 WeakPolarHBondContact CG2-O 3.38Å; M190-E192 WeakPolarHBondContact CE-OE1 3.23Å; M190-E192 PolarHBondContact O-N 3.43Å; E192-G207 PolarHBondContact N-O 3.24Å; E192-S209 VanDerWaalsContact CG-CA 3.5Å; E192-S209 WeakPolarHBondContact OE1-CB 3.48Å; E192-S209 PolarHBondContact OE1-OG 3.13Å
193A97.8Very high89.9Confident2 Ų261.4 Ų61.42%0.01729%0.286CS..EExtended strand (participates in β ladder)trans-136.3135.6179.400000111.1V191 L205 G207 I236V191-A193 WeakPolarHBondContact CG1-O 3.45Å; A193-L205 HydrophobicContact CB-CD2 4.19Å; A193-G207 PolarHBondContact N-O 2.78Å; A193-G207 PolarHBondContact O-N 3.08Å; A193-I236 HydrophobicContact CB-CB 3.97Å; A193-I236 HydrophobicContact CB-CG1 4.17Å
194L98.4Very high90.9Very high5 Ų555.8 Ų55.83%0.02627%0.265CS..EExtended strand (participates in β ladder)trans-145.1109.1175.4-175.262.6000108.3V134 L136 V153 V191 I204 L205 I206V134-L194 HydrophobicContact CB-CB 4.01Å; V134-L194 HydrophobicContact CG1-CB 3.73Å; L136-L194 HydrophobicContact CB-CD2 4.03Å; L136-L194 HydrophobicContact CB-CG 3.9Å; L136-L194 HydrophobicContact CD2-CD1 4.47Å; L136-L194 HydrophobicContact CD2-CG 3.96Å; V153-L194 HydrophobicContact CG1-CD1 4.16Å; V153-L194 HydrophobicContact CG1-CD2 3.86Å; V153-L194 HydrophobicContact CG2-CD1 4.12Å; V191-L194 HydrophobicContact CG1-CB 4.25Å; L194-I204 HydrophobicContact CD1-CD1 4.27Å; L194-L205 WeakPolarHBondContact CA-O 3.18Å; L194-I206 HydrophobicContact CD1-CG1 3.97Å
195Q98.1Very high91.9Very high41 Ų4148.7 Ų48.719%0.19223%0.232CC..EExtended strand (participates in β ladder)trans-137.3148.4-173.6-69.4178.66.800111.3I204 L205 I236Q195-I204 CarbonylContact O-C 3.55Å; Q195-I204 WeakPolarHBondContact O-CA 3.22Å; Q195-L205 PolarHBondContact N-O 2.79Å; Q195-L205 VanDerWaalsContact N-O 3.14Å; Q195-L205 PolarHBondContact O-N 3.28Å; Q195-I236 PolarHBondContact NE2-O 2.75Å
196E98.1Very high93.2Very high35 Ų3542.8 Ų42.816%0.16421%0.21CC..EExtended strand (participates in β ladder)trans-84.1146.2171.2-171-179.314100110.3L136 H138 S139 P198 P201L136-E196 HydrophobicContact CD1-CB 4.36Å; L136-E196 HydrophobicContact CD2-CB 4.4Å; H138-E196 IonicContact CD2-OE2 3.11Å; H138-E196 PolarHBondContact CD2-OE2 3.34Å; H138-E196 IonicContact CG-OE2 3.9Å; H138-E196 IonicContact NE2-OE2 3.59Å; S139-E196 WeakPolarHBondContact CB-OE1 3.24Å; S139-E196 WeakPolarHBondContact CB-OE2 3.48Å; S139-E196 PolarHBondContact N-OE2 3.01Å; S139-E196 PolarHBondContact OG-OE1 3.25Å; S139-E196 PolarHBondContact OG-OE2 3.11Å; E196-P198 WeakPolarHBondContact O-CD 3.25Å; E196-P201 WeakPolarHBondContact OE1-CA 3.3Å; E196-P201 WeakPolarHBondContact OE1-CB 3.45Å
197H96.9Very high94.2Very high24 Ų2436.6 Ų36.611%0.11119%0.187CC..EExtended strand (participates in β ladder)trans-65124.2173.6-178.7-70.7000109.8R199 D200 Q203 W238H197-R199 PolarHBondContact ND1-N 2.92Å; H197-R199 VanDerWaalsContact ND1-N 3.11Å; H197-R199 PolarHBondContact O-N 3.26Å; H197-D200 HydrophobicContact CB-CB 4.35Å; H197-D200 WeakPolarHBondContact CB-O 3.37Å; H197-D200 PolarHBondContact ND1-N 3.17Å; H197-D200 PolarHBondContact O-N 2.66Å; H197-D200 VanDerWaalsContact O-N 3.11Å; H197-Q203 HydrophobicContact CB-CB 3.68Å; H197-Q203 VanDerWaalsContact CB-O 3.32Å; H197-Q203 WeakPolarHBondContact CB-O 3.43Å; H197-Q203 PolarHBondContact N-O 2.82Å; H197-W238 VanDerWaalsContact CA-CZ3 3.43Å; H197-W238 HydrophobicContact CB-CE3 4.39Å; H197-W238 HydrophobicContact CB-CH2 3.54Å; H197-W238 HydrophobicContact CB-CZ2 4.07Å; H197-W238 HydrophobicContact CB-CZ3 3.71Å; H197-W238 AromaticContact CD2-CE2 3.88Å; H197-W238 AromaticContact CD2-CH2 3.47Å; H197-W238 VanDerWaalsContact CD2-CH2 3.47Å; H197-W238 WeakPolarHBondContact CD2-CH2 3.39Å; H197-W238 AromaticContact CD2-CZ2 3.16Å; H197-W238 WeakPolarHBondContact CD2-CZ2 3.31Å; H197-W238 AromaticContact CG-CH2 3.83Å; H197-W238 AromaticContact CG-CZ2 3.84Å
198P94.1Very high95.4Very high55 Ų5531 Ų3136%0.35715%0.152SC..THydrogen-bonded Turntrans-58.8-18.7-170.7-29.737.1000116.3E196 W238E196-P198 WeakPolarHBondContact O-CD 3.25Å; P198-W238 HydrophobicContact CG-CB 4.16Å; P198-W238 HydrophobicContact CG-CG 4.12Å
199R93.2Very high96.3Very high110 Ų11026.9 Ų26.942%0.41514%0.136SC..THydrogen-bonded Turntrans-122.40.1-179.8-56.1-63.2-179176.33.6115.2H197 R240 P343 A344 A345H197-R199 PolarHBondContact ND1-N 2.92Å; H197-R199 VanDerWaalsContact ND1-N 3.11Å; H197-R199 PolarHBondContact O-N 3.26Å; R199-R240 PolarHBondContact NE-O 3.39Å; R199-P343 PolarHBondContact NH1-O 3.21Å; R199-A344 PolarHBondContact NH1-O 3.09Å; R199-A345 PolarHBondContact NH2-O 2.97Å
200D94.9Very high96.7Very high50 Ų5028.2 Ų28.227%0.26714%0.141SC..EExtended strand (participates in β ladder)trans-14796.2-176.5-176.73.6000110.8H197 N202 Q203H197-D200 HydrophobicContact CB-CB 4.35Å; H197-D200 WeakPolarHBondContact CB-O 3.37Å; H197-D200 PolarHBondContact ND1-N 3.17Å; H197-D200 PolarHBondContact O-N 2.66Å; H197-D200 VanDerWaalsContact O-N 3.11Å; D200-N202 PolarHBondContact O-N 2.92Å; D200-N202 WeakPolarHBondContact OD1-CB 3.32Å; D200-N202 PolarHBondContact OD1-N 3.28Å; D200-Q203 PolarHBondContact O-N 3.4Å; D200-Q203 WeakPolarHBondContact OD2-CG 3.45Å; D200-Q203 PolarHBondContact OD2-NE2 3.14Å
201P95.4Very high96.7Very high58 Ų5825.2 Ų25.238%0.37713%0.126SC..EExtended strand (participates in β ladder)trans-59.3-17.1-179.4-25.135.1000114.6H138 E196 Q203H138-P201 PolarHBondContact NE2-O 2.95Å; H138-P201 VanDerWaalsContact NE2-O 3.12Å; E196-P201 WeakPolarHBondContact OE1-CA 3.3Å; E196-P201 WeakPolarHBondContact OE1-CB 3.45Å; P201-Q203 VanDerWaalsContact C-N 3.27Å; P201-Q203 PolarHBondContact O-N 2.94Å
202N97.1Very high96.6Very high33 Ų3325.2 Ų25.218%0.17613%0.126CC..EExtended strand (participates in β ladder)trans-76-15.3177.3-175.858000113.2D200 D217 L218 Q219D200-N202 PolarHBondContact O-N 2.92Å; D200-N202 WeakPolarHBondContact OD1-CB 3.32Å; D200-N202 PolarHBondContact OD1-N 3.28Å; N202-D217 PolarHBondContact ND2-OD1 2.96Å; N202-L218 WeakPolarHBondContact O-CB 3.46Å; N202-L218 WeakPolarHBondContact O-CG 3.35Å; N202-L218 PolarHBondContact O-N 3.29Å; N202-Q219 WeakPolarHBondContact OD1-CB 3.45Å; N202-Q219 WeakPolarHBondContact OD1-CG 3.41Å; N202-Q219 PolarHBondContact OD1-N 3.42Å; N202-Q219 PolarHBondContact OD1-NE2 2.81Å
203Q97.4Very high96.5Very high41 Ų4123.4 Ų23.419%0.19212%0.117CC..EExtended strand (participates in β ladder)trans-108.2131.1-177.8-66.4-177.249.900111.1H197 D200 P201 I215 W216 L224H197-Q203 HydrophobicContact CB-CB 3.68Å; H197-Q203 VanDerWaalsContact CB-O 3.32Å; H197-Q203 WeakPolarHBondContact CB-O 3.43Å; H197-Q203 PolarHBondContact N-O 2.82Å; D200-Q203 PolarHBondContact O-N 3.4Å; D200-Q203 WeakPolarHBondContact OD2-CG 3.45Å; D200-Q203 PolarHBondContact OD2-NE2 3.14Å; P201-Q203 VanDerWaalsContact C-N 3.27Å; P201-Q203 PolarHBondContact O-N 2.94Å; Q203-I215 HydrophobicContact CB-CG2 4.05Å; Q203-I215 HydrophobicContact CG-CG2 4.42Å; Q203-W216 WeakPolarHBondContact CA-O 3.49Å; Q203-L224 VanDerWaalsContact CD-CD1 3.49Å; Q203-L224 HydrophobicContact CG-CD1 3.68Å
204I98.2Very high96.4Very high0 Ų023.3 Ų23.30%012%0.117CC..EExtended strand (participates in β ladder)trans-125.5147.2173.264.2165.7000110.7L136 Y145 I169 L194 Q195 I206 I215 W216 L218L136-I204 HydrophobicContact CD2-CG2 4.43Å; Y145-I204 HydrophobicContact CD1-CD1 4.17Å; Y145-I204 HydrophobicContact CE1-CD1 4.31Å; I169-I204 HydrophobicContact CD1-CD1 3.63Å; L194-I204 HydrophobicContact CD1-CD1 4.27Å; Q195-I204 CarbonylContact O-C 3.55Å; Q195-I204 WeakPolarHBondContact O-CA 3.22Å; I204-I206 HydrophobicContact CD1-CD1 4.36Å; I204-I206 HydrophobicContact CD1-CG1 4.35Å; I204-I215 CarbonylContact O-C 3.52Å; I204-I215 WeakPolarHBondContact O-CA 3.5Å; I204-W216 HydrophobicContact CG1-CB 4.05Å; I204-W216 PolarHBondContact N-O 3.13Å; I204-W216 PolarHBondContact O-N 2.71Å; I204-L218 HydrophobicContact CD1-CD2 3.81Å; I204-L218 HydrophobicContact CG1-CD2 4.02Å; I204-L218 HydrophobicContact CG1-CG 4.36Å; I204-L218 HydrophobicContact CG2-CD1 3.96Å; I204-L218 HydrophobicContact CG2-CD2 4.42Å; I204-L218 HydrophobicContact CG2-CG 4.27Å
205L98.4Very high96.3Very high0 Ų023.1 Ų23.10%012%0.116CC..EExtended strand (participates in β ladder)trans-96.4134.3173.8178.1148.3000109.9A193 L194 Q195 V213 V214 I236 W238 L245A193-L205 HydrophobicContact CB-CD2 4.19Å; L194-L205 WeakPolarHBondContact CA-O 3.18Å; Q195-L205 PolarHBondContact N-O 2.79Å; Q195-L205 VanDerWaalsContact N-O 3.14Å; Q195-L205 PolarHBondContact O-N 3.28Å; L205-V213 HydrophobicContact CD1-CG1 3.92Å; L205-V213 HydrophobicContact CD2-CG1 4.23Å; L205-V213 HydrophobicContact CG-CG1 3.97Å; L205-V214 CarbonylContact C-O 3.58Å; L205-V214 WeakPolarHBondContact CA-O 3.32Å; L205-I236 HydrophobicContact CD1-CG2 3.96Å; L205-I236 HydrophobicContact CD2-CB 4.36Å; L205-I236 HydrophobicContact CD2-CD1 4.14Å; L205-I236 HydrophobicContact CD2-CG2 4.09Å; L205-W238 HydrophobicContact CB-CE3 3.82Å; L205-W238 HydrophobicContact CB-CH2 4.21Å; L205-W238 HydrophobicContact CB-CZ3 3.46Å; L205-W238 VanDerWaalsContact CB-CZ3 3.46Å; L205-W238 HydrophobicContact CD1-CE3 4.23Å; L205-W238 HydrophobicContact CD1-CZ3 4.38Å; L205-L245 HydrophobicContact CD1-CD1 3.6Å; L205-L245 HydrophobicContact CD1-CD2 3.35Å; L205-L245 HydrophobicContact CD1-CG 4.11Å
206I98.5Very high96.3Very high0 Ų021.6 Ų21.60%011%0.108CC..EExtended strand (participates in β ladder)trans-124.6116.5173.7-48.5173.3000108V153 I169 V191 L194 I204 Y208 V213 V214 W216V153-I206 HydrophobicContact CG2-CD1 4.03Å; V153-I206 HydrophobicContact CG2-CG1 4.41Å; V153-I206 HydrophobicContact CG2-CG2 4.22Å; I169-I206 HydrophobicContact CD1-CD1 4.44Å; I169-I206 HydrophobicContact CG2-CD1 3.88Å; V191-I206 HydrophobicContact CG1-CG2 4.22Å; V191-I206 HydrophobicContact CG2-CG2 4.43Å; L194-I206 HydrophobicContact CD1-CG1 3.97Å; I204-I206 HydrophobicContact CD1-CD1 4.36Å; I204-I206 HydrophobicContact CD1-CG1 4.35Å; I206-Y208 HydrophobicContact CB-CE2 4.47Å; I206-Y208 HydrophobicContact CG2-CE1 3.9Å; I206-Y208 HydrophobicContact CG2-CE2 3.92Å; I206-V213 WeakPolarHBondContact O-CA 3.45Å; I206-V214 HydrophobicContact CB-CG2 3.84Å; I206-V214 HydrophobicContact CG1-CG2 4.42Å; I206-V214 PolarHBondContact N-O 3.4Å; I206-V214 PolarHBondContact O-N 3.08Å; I206-W216 HydrophobicContact CD1-CB 4.34Å
207G97.7Very high96.2Very high0 Ų020.6 Ų20.60%010%0.104CC..EExtended strand (participates in β ladder)trans-109.3128176.100000111.3E192 A193E192-G207 PolarHBondContact N-O 3.24Å; A193-G207 PolarHBondContact N-O 2.78Å; A193-G207 PolarHBondContact O-N 3.08Å
208Y97Very high96.2Very high0 Ų021.2 Ų21.20%011%0.108CC..EExtended strand (participates in β ladder)trans-105.6147.3-179.8-57.2-79.7000111.2G151 V174 E189 M190 V191 I206 R210 G211 L212 V214 L233G151-Y208 WeakPolarHBondContact O-CE1 3.32Å; V174-Y208 HydrophobicContact CG1-CE2 4.28Å; V174-Y208 WeakPolarHBondContact CG2-OH 3.41Å; E189-Y208 HydrophobicContact CB-CD1 3.66Å; E189-Y208 HydrophobicContact CB-CE1 4.23Å; E189-Y208 HydrophobicContact CB-CG 4.34Å; E189-Y208 HydrophobicContact CG-CD1 4.45Å; M190-Y208 WeakPolarHBondContact O-CA 3.25Å; V191-Y208 HydrophobicContact CG2-CD1 4.38Å; V191-Y208 HydrophobicContact CG2-CE1 4.19Å; I206-Y208 HydrophobicContact CB-CE2 4.47Å; I206-Y208 HydrophobicContact CG2-CE1 3.9Å; I206-Y208 HydrophobicContact CG2-CE2 3.92Å; Y208-R210 PolarHBondContact O-N 3.29Å; Y208-R210 VanDerWaalsContact O-N 3.08Å; Y208-G211 PolarHBondContact O-N 2.83Å; Y208-L212 HydrophobicContact CD2-CB 3.93Å; Y208-L212 HydrophobicContact CD2-CD2 3.63Å; Y208-L212 HydrophobicContact CD2-CG 3.77Å; Y208-L212 WeakPolarHBondContact CD2-O 3.46Å; Y208-L212 HydrophobicContact CE2-CD2 3.78Å; Y208-L212 HydrophobicContact CE2-CG 4.24Å; Y208-L212 PolarHBondContact N-O 2.77Å; Y208-V214 HydrophobicContact CE2-CG2 4.33Å; Y208-L233 WeakPolarHBondContact O-CB 3.48Å
209S95.9Very high96.2Very high9 Ų926.6 Ų26.66%0.06313%0.128CC..THydrogen-bonded Turntrans-53.6-37.4-174.5-162.40000113.1E189 M190 E192 G211 Q232 L233E189-S209 PolarHBondContact O-N 3.16Å; E189-S209 VanDerWaalsContact O-N 3.16Å; M190-S209 PolarHBondContact O-N 2.78Å; E192-S209 VanDerWaalsContact CG-CA 3.5Å; E192-S209 WeakPolarHBondContact OE1-CB 3.48Å; E192-S209 PolarHBondContact OE1-OG 3.13Å; S209-G211 PolarHBondContact O-N 2.9Å; S209-Q232 CarbonylContact O-C 3.6Å; S209-Q232 WeakPolarHBondContact O-CA 3.37Å; S209-Q232 WeakPolarHBondContact O-CG 3.29Å; S209-Q232 PolarHBondContact OG-NE2 2.94Å; S209-L233 PolarHBondContact O-N 3.23Å
210R94.1Very high96.2Very high29 Ų2923.3 Ų23.311%0.10913%0.128CC..THydrogen-bonded Turntrans-66.9-6178.772.1175.8179.798.5-11.2115.5A182 E189 Y208 L212A182-R210 PolarHBondContact O-NH2 2.92Å; E189-R210 IonicContact OE1-NE 3.56Å; E189-R210 PolarHBondContact OE1-NE 3.42Å; E189-R210 WeakPolarHBondContact OE2-CD 3.48Å; E189-R210 IonicContact OE2-CZ 2.85Å; E189-R210 IonicContact OE2-NE 3.02Å; E189-R210 PolarHBondContact OE2-NE 3.03Å; E189-R210 IonicContact OE2-NH2 3.52Å; Y208-R210 PolarHBondContact O-N 3.29Å; Y208-R210 VanDerWaalsContact O-N 3.08Å; R210-L212 HydrophobicContact CG-CB 4.41Å
211G93.7Very high96.3Very high0 Ų024 Ų240%014%0.137CC..SBendtrans104.7-2.8-179.100000115.6Y208 S209 L228 S229Y208-G211 PolarHBondContact O-N 2.83Å; S209-G211 PolarHBondContact O-N 2.9Å; G211-L228 WeakPolarHBondContact O-CA 3.49Å; G211-S229 WeakPolarHBondContact CA-OG 3.02Å; G211-S229 PolarHBondContact O-N 2.83Å; G211-S229 PolarHBondContact O-OG 2.8Å
212L95.3Very high96.2Very high0 Ų028 Ų280%015%0.145CC..EExtended strand (participates in β ladder)trans-73130.1173.6172.968.3000109.1L175 L178 Y208 R210 V214 L228L175-L212 HydrophobicContact CD2-CD2 4Å; L178-L212 HydrophobicContact CD1-CD1 3.76Å; L178-L212 HydrophobicContact CD1-CD2 3.63Å; L178-L212 HydrophobicContact CD1-CG 4.36Å; Y208-L212 HydrophobicContact CD2-CB 3.93Å; Y208-L212 HydrophobicContact CD2-CD2 3.63Å; Y208-L212 HydrophobicContact CD2-CG 3.77Å; Y208-L212 WeakPolarHBondContact CD2-O 3.46Å; Y208-L212 HydrophobicContact CE2-CD2 3.78Å; Y208-L212 HydrophobicContact CE2-CG 4.24Å; Y208-L212 PolarHBondContact N-O 2.77Å; R210-L212 HydrophobicContact CG-CB 4.41Å; L212-V214 HydrophobicContact CD1-CG1 4.01Å; L212-V214 HydrophobicContact CD2-CG1 4.31Å; L212-V214 HydrophobicContact CG-CG1 4.14Å; L212-L228 HydrophobicContact CB-CD1 4.25Å
213V96.6Very high96Very high0 Ų027.7 Ų27.70%014%0.144CC..EExtended strand (participates in β ladder)trans-128.9133.7172.8-177.20000108.3L205 I206 H226 F227 L233 I236L205-V213 HydrophobicContact CD1-CG1 3.92Å; L205-V213 HydrophobicContact CD2-CG1 4.23Å; L205-V213 HydrophobicContact CG-CG1 3.97Å; I206-V213 WeakPolarHBondContact O-CA 3.45Å; V213-H226 WeakPolarHBondContact O-CA 3.16Å; V213-F227 HydrophobicContact CB-CD1 4.07Å; V213-F227 HydrophobicContact CB-CD2 4.28Å; V213-F227 HydrophobicContact CB-CE1 3.59Å; V213-F227 HydrophobicContact CB-CE2 3.8Å; V213-F227 HydrophobicContact CB-CG 4.41Å; V213-F227 HydrophobicContact CB-CZ 3.45Å; V213-F227 VanDerWaalsContact CB-CZ 3.45Å; V213-F227 HydrophobicContact CG1-CD1 4.47Å; V213-F227 HydrophobicContact CG1-CE1 3.68Å; V213-F227 HydrophobicContact CG1-CZ 3.77Å; V213-F227 HydrophobicContact CG2-CD2 4.3Å; V213-F227 HydrophobicContact CG2-CE1 4.13Å; V213-F227 HydrophobicContact CG2-CE2 3.52Å; V213-F227 HydrophobicContact CG2-CZ 3.44Å; V213-F227 VanDerWaalsContact CG2-CZ 3.44Å; V213-F227 PolarHBondContact N-O 2.93Å; V213-F227 PolarHBondContact O-N 2.9Å; V213-L233 HydrophobicContact CG2-CD2 3.95Å; V213-I236 HydrophobicContact CB-CD1 4.14Å; V213-I236 HydrophobicContact CG1-CD1 3.59Å; V213-I236 HydrophobicContact CG2-CD1 3.37Å
214V95.9Very high95.8Very high0 Ų029 Ų290%015%0.152CC..EExtended strand (participates in β ladder)trans-130147177.7-59.70000111V174 L178 L205 I206 Y208 L212 V223 Y225 H226V174-V214 HydrophobicContact CG1-CB 4.38Å; V174-V214 HydrophobicContact CG1-CG1 3.84Å; V174-V214 HydrophobicContact CG1-CG2 3.84Å; L178-V214 HydrophobicContact CD1-CG1 4.4Å; L178-V214 HydrophobicContact CD2-CG1 4.22Å; L205-V214 CarbonylContact C-O 3.58Å; L205-V214 WeakPolarHBondContact CA-O 3.32Å; I206-V214 HydrophobicContact CB-CG2 3.84Å; I206-V214 HydrophobicContact CG1-CG2 4.42Å; I206-V214 PolarHBondContact N-O 3.4Å; I206-V214 PolarHBondContact O-N 3.08Å; Y208-V214 HydrophobicContact CE2-CG2 4.33Å; L212-V214 HydrophobicContact CD1-CG1 4.01Å; L212-V214 HydrophobicContact CD2-CG1 4.31Å; L212-V214 HydrophobicContact CG-CG1 4.14Å; V214-V223 HydrophobicContact CB-CG1 4.19Å; V214-V223 HydrophobicContact CG1-CG1 4.22Å; V214-V223 HydrophobicContact CG1-CG2 4.44Å; V214-Y225 CarbonylContact C-O 3.54Å; V214-Y225 VanDerWaalsContact CA-O 3.32Å; V214-Y225 WeakPolarHBondContact CA-O 3.46Å; V214-H226 HydrophobicContact CG1-CB 3.96Å
215I96.8Very high95.6Very high1 Ų129.5 Ų29.51%0.00515%0.154CC..EExtended strand (participates in β ladder)trans-101.5123160.8-60.5171.3000107.3Q203 I204 L224 Y225 W238 V259Q203-I215 HydrophobicContact CB-CG2 4.05Å; Q203-I215 HydrophobicContact CG-CG2 4.42Å; I204-I215 CarbonylContact O-C 3.52Å; I204-I215 WeakPolarHBondContact O-CA 3.5Å; I215-L224 HydrophobicContact CG2-CB 4.47Å; I215-L224 HydrophobicContact CG2-CD1 4.42Å; I215-L224 PolarHBondContact O-N 3.09Å; I215-Y225 HydrophobicContact CD1-CD1 3.67Å; I215-Y225 HydrophobicContact CD1-CE1 4.42Å; I215-Y225 HydrophobicContact CD1-CG 4.01Å; I215-Y225 HydrophobicContact CG1-CD1 3.91Å; I215-Y225 HydrophobicContact CG1-CG 4.47Å; I215-Y225 PolarHBondContact N-O 3.38Å; I215-W238 HydrophobicContact CD1-CH2 3.72Å; I215-W238 HydrophobicContact CD1-CZ2 3.48Å; I215-W238 VanDerWaalsContact CD1-CZ2 3.48Å; I215-W238 HydrophobicContact CG1-CH2 3.79Å; I215-W238 HydrophobicContact CG1-CZ2 4.07Å; I215-W238 HydrophobicContact CG2-CH2 3.97Å; I215-V259 HydrophobicContact CD1-CG1 3.68Å; I215-V259 HydrophobicContact CD1-CG2 4.4Å
216W97.1Very high95.4Very high9 Ų930.4 Ų30.43%0.03416%0.158CC..EExtended strand (participates in β ladder)trans-108.9130.7-173.9-177.6-89.5000111I169 V174 Q203 I204 I206 S221 V223I169-W216 HydrophobicContact CD1-CG 4.31Å; I169-W216 HydrophobicContact CG2-CD2 4.08Å; I169-W216 HydrophobicContact CG2-CE3 4.43Å; I169-W216 HydrophobicContact CG2-CH2 4.49Å; I169-W216 HydrophobicContact CG2-CZ2 4.14Å; V174-W216 HydrophobicContact CB-CZ3 4.49Å; V174-W216 HydrophobicContact CG2-CE3 3.94Å; V174-W216 HydrophobicContact CG2-CZ3 3.87Å; Q203-W216 WeakPolarHBondContact CA-O 3.49Å; I204-W216 HydrophobicContact CG1-CB 4.05Å; I204-W216 PolarHBondContact N-O 3.13Å; I204-W216 PolarHBondContact O-N 2.71Å; I206-W216 HydrophobicContact CD1-CB 4.34Å; W216-S221 WeakPolarHBondContact CH2-O 3.4Å; W216-S221 VanDerWaalsContact CZ2-CA 3.45Å; W216-V223 HydrophobicContact CE3-CG2 3.94Å; W216-V223 HydrophobicContact CZ3-CG2 4.02Å
217D96.6Very high95.1Very high14 Ų1430.7 Ų30.78%0.07516%0.159CC..EExtended strand (participates in β ladder)trans-83.1110172-177.1-7.2000109.5N202 Q219 G220 S221 R222 L224N202-D217 PolarHBondContact ND2-OD1 2.96Å; D217-Q219 PolarHBondContact OD1-N 3.48Å; D217-G220 VanDerWaalsContact CG-N 3.32Å; D217-G220 PolarHBondContact OD1-N 3.05Å; D217-G220 WeakPolarHBondContact OD2-CA 3.34Å; D217-S221 WeakPolarHBondContact O-CA 3.48Å; D217-S221 PolarHBondContact O-N 2.81Å; D217-R222 HydrophobicContact CB-CG 3.86Å; D217-R222 PolarHBondContact N-O 2.78Å; D217-R222 IonicContact OD2-CZ 3.57Å; D217-R222 IonicContact OD2-NE 2.72Å; D217-R222 PolarHBondContact OD2-NE 2.85Å; D217-R222 VanDerWaalsContact OD2-NE 3.15Å; D217-R222 IonicContact OD2-NH2 3.72Å; D217-L224 HydrophobicContact CB-CD1 3.9Å; D217-L224 HydrophobicContact CB-CD2 3.92Å; D217-L224 HydrophobicContact CB-CG 3.82Å
218L95.9Very high94.9Very high37 Ų3734.6 Ų34.619%0.19418%0.18CC..THydrogen-bonded Turntrans-62.4-47.7-176.8-71.3173.6000112Y145 I169 N202 I204Y145-L218 HydrophobicContact CE1-CD2 3.66Å; Y145-L218 VanDerWaalsContact OH-CD1 3.31Å; Y145-L218 WeakPolarHBondContact OH-CD1 3.48Å; I169-L218 HydrophobicContact CD1-CD2 4Å; N202-L218 WeakPolarHBondContact O-CB 3.46Å; N202-L218 WeakPolarHBondContact O-CG 3.35Å; N202-L218 PolarHBondContact O-N 3.29Å; I204-L218 HydrophobicContact CD1-CD2 3.81Å; I204-L218 HydrophobicContact CG1-CD2 4.02Å; I204-L218 HydrophobicContact CG1-CG 4.36Å; I204-L218 HydrophobicContact CG2-CD1 3.96Å; I204-L218 HydrophobicContact CG2-CD2 4.42Å; I204-L218 HydrophobicContact CG2-CG 4.27Å
219Q94.6Very high94.8Very high167 Ų16734.9 Ų34.978%0.7818%0.182SC*.THydrogen-bonded Turntrans-72.2-43.5178.7-75.1171.941.300112.2N202 D217 S221N202-Q219 WeakPolarHBondContact OD1-CB 3.45Å; N202-Q219 WeakPolarHBondContact OD1-CG 3.41Å; N202-Q219 PolarHBondContact OD1-N 3.42Å; N202-Q219 PolarHBondContact OD1-NE2 2.81Å; D217-Q219 PolarHBondContact OD1-N 3.48Å; Q219-S221 VanDerWaalsContact C-N 3.33Å; Q219-S221 PolarHBondContact O-N 2.98Å
220G94.1Very high94.6Very high41 Ų4139.5 Ų39.542%0.42321%0.214SC..THydrogen-bonded Turntrans-78.8-12.7-177.700000114.8D217 R222D217-G220 VanDerWaalsContact CG-N 3.32Å; D217-G220 PolarHBondContact OD1-N 3.05Å; D217-G220 WeakPolarHBondContact OD2-CA 3.34Å; G220-R222 VanDerWaalsContact C-N 3.27Å; G220-R222 PolarHBondContact O-N 2.87Å
221S95.2Very high94.7Very high65 Ų6541.9 Ų41.946%0.45523%0.227SC..THydrogen-bonded Turntrans49.845.5-177.8-65.20000113.4W216 D217 Q219W216-S221 WeakPolarHBondContact CH2-O 3.4Å; W216-S221 VanDerWaalsContact CZ2-CA 3.45Å; D217-S221 WeakPolarHBondContact O-CA 3.48Å; D217-S221 PolarHBondContact O-N 2.81Å; Q219-S221 VanDerWaalsContact C-N 3.33Å; Q219-S221 PolarHBondContact O-N 2.98Å
222R93.9Very high94.8Very high141 Ų14145.6 Ų45.653%0.53224%0.244SC..EExtended strand (participates in β ladder)trans-141.8158.1-17563.1178.5178.7157.52.2112.1D217 G220 L224D217-R222 HydrophobicContact CB-CG 3.86Å; D217-R222 PolarHBondContact N-O 2.78Å; D217-R222 IonicContact OD2-CZ 3.57Å; D217-R222 IonicContact OD2-NE 2.72Å; D217-R222 PolarHBondContact OD2-NE 2.85Å; D217-R222 VanDerWaalsContact OD2-NE 3.15Å; D217-R222 IonicContact OD2-NH2 3.72Å; G220-R222 VanDerWaalsContact C-N 3.27Å; G220-R222 PolarHBondContact O-N 2.87Å; R222-L224 HydrophobicContact CG-CD2 4.25Å
223V94.1Very high95Very high27 Ų2745.6 Ų45.616%0.16424%0.244CC..EExtended strand (participates in β ladder)trans-81.5126172.2178.20000108.8V174 R177 L178 V214 W216 Y225 H226V174-V223 HydrophobicContact CG1-CG2 4.23Å; R177-V223 HydrophobicContact CB-CB 4.31Å; R177-V223 HydrophobicContact CB-CG2 3.82Å; L178-V223 HydrophobicContact CD2-CB 4.34Å; L178-V223 HydrophobicContact CD2-CG1 3.9Å; L178-V223 HydrophobicContact CD2-CG2 4.11Å; V214-V223 HydrophobicContact CB-CG1 4.19Å; V214-V223 HydrophobicContact CG1-CG1 4.22Å; V214-V223 HydrophobicContact CG1-CG2 4.44Å; W216-V223 HydrophobicContact CE3-CG2 3.94Å; W216-V223 HydrophobicContact CZ3-CG2 4.02Å; V223-Y225 WeakPolarHBondContact CG1-O 3.42Å; V223-H226 HydrophobicContact CG1-CB 4.15Å
224L93Very high95Very high70 Ų7047.8 Ų47.837%0.36625%0.254SS..EExtended strand (participates in β ladder)trans-92.8-33.8176.2-61.1179.8000112Q203 I215 D217 R222Q203-L224 VanDerWaalsContact CD-CD1 3.49Å; Q203-L224 HydrophobicContact CG-CD1 3.68Å; I215-L224 HydrophobicContact CG2-CB 4.47Å; I215-L224 HydrophobicContact CG2-CD1 4.42Å; I215-L224 PolarHBondContact O-N 3.09Å; D217-L224 HydrophobicContact CB-CD1 3.9Å; D217-L224 HydrophobicContact CB-CD2 3.92Å; D217-L224 HydrophobicContact CB-CG 3.82Å; R222-L224 HydrophobicContact CG-CD2 4.25Å
225Y93.5Very high95.1Very high10 Ų1049.6 Ų49.64%0.03926%0.264CS..EExtended strand (participates in β ladder)trans-152.8145.5-174.5169.5-88.4000109.1V214 I215 V223 F227 L245 P258 P266V214-Y225 CarbonylContact C-O 3.54Å; V214-Y225 VanDerWaalsContact CA-O 3.32Å; V214-Y225 WeakPolarHBondContact CA-O 3.46Å; I215-Y225 HydrophobicContact CD1-CD1 3.67Å; I215-Y225 HydrophobicContact CD1-CE1 4.42Å; I215-Y225 HydrophobicContact CD1-CG 4.01Å; I215-Y225 HydrophobicContact CG1-CD1 3.91Å; I215-Y225 HydrophobicContact CG1-CG 4.47Å; I215-Y225 PolarHBondContact N-O 3.38Å; V223-Y225 WeakPolarHBondContact CG1-O 3.42Å; Y225-F227 AromaticContact CE1-CD1 3.47Å; Y225-F227 HydrophobicContact CE1-CD1 3.47Å; Y225-F227 VanDerWaalsContact CE1-CD1 3.47Å; Y225-F227 AromaticContact CE1-CE1 3.85Å; Y225-F227 HydrophobicContact CE1-CE1 3.85Å; Y225-F227 AromaticContact CZ-CD1 3.84Å; Y225-F227 WeakPolarHBondContact OH-CD1 3.33Å; Y225-L245 HydrophobicContact CE1-CD1 4.06Å; Y225-P258 WeakPolarHBondContact CE2-O 3.49Å; Y225-P258 PolarHBondContact OH-O 3.07Å; Y225-P258 VanDerWaalsContact OH-O 3.12Å; Y225-P266 HydrophobicContact CE2-CG 3.55Å; Y225-P266 WeakPolarHBondContact OH-CG 3.35Å
226H93.6Very high95.2Very high19 Ų1949.6 Ų49.69%0.08826%0.264CS..EExtended strand (participates in β ladder)trans-152.5154.2174.772.3-65000112.4L178 V213 V214 V223 Q264L178-H226 HydrophobicContact CD2-CB 3.84Å; V213-H226 WeakPolarHBondContact O-CA 3.16Å; V214-H226 HydrophobicContact CG1-CB 3.96Å; V223-H226 HydrophobicContact CG1-CB 4.15Å; H226-Q264 PolarHBondContact CE1-O 2.96Å; H226-Q264 PolarHBondContact ND1-O 3.12Å
227F93.4Very high95.2Very high5 Ų552.6 Ų52.62%0.02228%0.275CS..EExtended strand (participates in β ladder)trans-146.2162.416363.3-91.9000110.2V213 Y225 L245 W257V213-F227 HydrophobicContact CB-CD1 4.07Å; V213-F227 HydrophobicContact CB-CD2 4.28Å; V213-F227 HydrophobicContact CB-CE1 3.59Å; V213-F227 HydrophobicContact CB-CE2 3.8Å; V213-F227 HydrophobicContact CB-CG 4.41Å; V213-F227 HydrophobicContact CB-CZ 3.45Å; V213-F227 VanDerWaalsContact CB-CZ 3.45Å; V213-F227 HydrophobicContact CG1-CD1 4.47Å; V213-F227 HydrophobicContact CG1-CE1 3.68Å; V213-F227 HydrophobicContact CG1-CZ 3.77Å; V213-F227 HydrophobicContact CG2-CD2 4.3Å; V213-F227 HydrophobicContact CG2-CE1 4.13Å; V213-F227 HydrophobicContact CG2-CE2 3.52Å; V213-F227 HydrophobicContact CG2-CZ 3.44Å; V213-F227 VanDerWaalsContact CG2-CZ 3.44Å; V213-F227 PolarHBondContact N-O 2.93Å; V213-F227 PolarHBondContact O-N 2.9Å; Y225-F227 AromaticContact CE1-CD1 3.47Å; Y225-F227 HydrophobicContact CE1-CD1 3.47Å; Y225-F227 VanDerWaalsContact CE1-CD1 3.47Å; Y225-F227 AromaticContact CE1-CE1 3.85Å; Y225-F227 HydrophobicContact CE1-CE1 3.85Å; Y225-F227 AromaticContact CZ-CD1 3.84Å; Y225-F227 WeakPolarHBondContact OH-CD1 3.33Å; F227-L245 HydrophobicContact CE1-CD1 3.91Å; F227-W257 HydrophobicContact CB-CE3 4.15Å; F227-W257 HydrophobicContact CB-CZ3 4.09Å; F227-W257 HydrophobicContact CD1-CD2 4.23Å; F227-W257 HydrophobicContact CD1-CE3 4.28Å; F227-W257 HydrophobicContact CD1-CG 4.35Å; F227-W257 AromaticContact CD2-CD2 3.77Å; F227-W257 HydrophobicContact CD2-CD2 3.77Å; F227-W257 AromaticContact CD2-CE2 3.68Å; F227-W257 AromaticContact CD2-CE3 3.84Å; F227-W257 HydrophobicContact CD2-CE3 3.84Å; F227-W257 HydrophobicContact CD2-CG 4.48Å; F227-W257 AromaticContact CD2-CH2 3.79Å; F227-W257 HydrophobicContact CD2-CH2 3.79Å; F227-W257 AromaticContact CD2-CZ2 3.71Å; F227-W257 HydrophobicContact CD2-CZ2 3.71Å; F227-W257 AromaticContact CD2-CZ3 3.84Å; F227-W257 HydrophobicContact CD2-CZ3 3.84Å; F227-W257 HydrophobicContact CE1-CB 4.18Å; F227-W257 HydrophobicContact CE1-CD2 4.16Å; F227-W257 AromaticContact CE1-CG 3.92Å; F227-W257 HydrophobicContact CE1-CG 3.92Å; F227-W257 AromaticContact CE2-CD1 3.97Å; F227-W257 AromaticContact CE2-CD2 3.71Å; F227-W257 HydrophobicContact CE2-CD2 3.71Å; F227-W257 AromaticContact CE2-CE2 3.38Å; F227-W257 HydrophobicContact CE2-CE3 4.27Å; F227-W257 HydrophobicContact CE2-CG 4.08Å; F227-W257 HydrophobicContact CE2-CH2 4.27Å; F227-W257 AromaticContact CE2-CZ2 3.71Å; F227-W257 HydrophobicContact CE2-CZ2 3.71Å; F227-W257 AromaticContact CE2-NE1 3.54Å; F227-W257 HydrophobicContact CG-CD2 4.02Å; F227-W257 AromaticContact CG-CE3 3.84Å; F227-W257 HydrophobicContact CG-CE3 3.84Å; F227-W257 HydrophobicContact CG-CH2 4.46Å; F227-W257 HydrophobicContact CG-CZ3 4.06Å; F227-W257 HydrophobicContact CZ-CB 4.46Å; F227-W257 AromaticContact CZ-CD1 3.64Å; F227-W257 AromaticContact CZ-CD2 3.89Å; F227-W257 HydrophobicContact CZ-CD2 3.89Å; F227-W257 AromaticContact CZ-CE2 3.87Å; F227-W257 AromaticContact CZ-CG 3.76Å; F227-W257 HydrophobicContact CZ-CG 3.76Å; F227-W257 AromaticContact CZ-NE1 3.68Å
228L93.6Very high95.3Very high83 Ų8352.4 Ų52.444%0.43527%0.274SS..EExtended strand (participates in β ladder)trans-122.1109174.4179.359.6000108.6G211 L212G211-L228 WeakPolarHBondContact O-CA 3.49Å; L212-L228 HydrophobicContact CB-CD1 4.25Å
229S93.6Very high95.3Very high6 Ų652 Ų524%0.04227%0.271CS..  trans-69.5150.7176.262.30000111.5G211 Q231 H249G211-S229 WeakPolarHBondContact CA-OG 3.02Å; G211-S229 PolarHBondContact O-N 2.83Å; G211-S229 PolarHBondContact O-OG 2.8Å; S229-Q231 VanDerWaalsContact C-N 3.29Å; S229-Q231 PolarHBondContact O-N 2.93Å; S229-Q231 PolarHBondContact OG-O 3.39Å; S229-H249 VanDerWaalsContact CB-CE1 3.47Å; S229-H249 WeakPolarHBondContact CB-CE1 3.41Å; S229-H249 PolarHBondContact OG-CE1 3.02Å; S229-H249 VanDerWaalsContact OG-CE1 3.32Å
230S92.2Very high95.3Very high106 Ų10645.8 Ų45.874%0.74124%0.24SC*.SBendtrans-71.9-24.1176.953.40000113.3
231Q95.8Very high95.2Very high79 Ų7946.9 Ų46.937%0.36924%0.236SC..SBendtrans-110.3157.5-179.1-57.5-61.2-18.500111.5S229 L233 H249 D251S229-Q231 VanDerWaalsContact C-N 3.29Å; S229-Q231 PolarHBondContact O-N 2.93Å; S229-Q231 PolarHBondContact OG-O 3.39Å; Q231-L233 PolarHBondContact O-N 2.97Å; Q231-H249 HydrophobicContact CB-CB 3.69Å; Q231-H249 PolarHBondContact O-ND1 3.28Å; Q231-D251 WeakPolarHBondContact CG-OD2 3.44Å
232Q96.6Very high95.1Very high77 Ų7743.9 Ų43.936%0.3622%0.216SC..  trans-61.4131174-173.5178.7-21.100109.9S209 H249 S250S209-Q232 CarbonylContact O-C 3.6Å; S209-Q232 WeakPolarHBondContact O-CA 3.37Å; S209-Q232 WeakPolarHBondContact O-CG 3.29Å; S209-Q232 PolarHBondContact OG-NE2 2.94Å; Q232-H249 WeakPolarHBondContact O-CA 3.45Å; Q232-H249 VanDerWaalsContact O-CB 3.28Å; Q232-H249 WeakPolarHBondContact O-CB 3.47Å; Q232-H249 PolarHBondContact O-ND1 2.9Å; Q232-S250 WeakPolarHBondContact CB-OG 3.42Å; Q232-S250 PolarHBondContact O-N 3.46Å; Q232-S250 VanDerWaalsContact O-N 3.09Å
233L97.9Very high95.2Very high0 Ų045.7 Ų45.70%022%0.222CC..EExtended strand (participates in β ladder)trans-80.4138.1-177.6-174.969.7000110.6Y208 S209 V213 Q231 I236Y208-L233 WeakPolarHBondContact O-CB 3.48Å; S209-L233 PolarHBondContact O-N 3.23Å; V213-L233 HydrophobicContact CG2-CD2 3.95Å; Q231-L233 PolarHBondContact O-N 2.97Å; L233-I236 HydrophobicContact CD1-CD1 3.99Å; L233-I236 HydrophobicContact CD1-CG1 3.77Å; L233-I236 HydrophobicContact CD2-CD1 3.87Å; L233-I236 HydrophobicContact CD2-CG1 4.15Å; L233-I236 HydrophobicContact CG-CG1 4.43Å
234E97.8Very high95.3Very high47 Ų4745.3 Ų45.322%0.2222%0.219CC..EExtended strand (participates in β ladder)trans-112.8-43.3173.6-66.1-78.1163.400111.4C248 S250 A282 I283E234-C248 PolarHBondContact N-O 2.88Å; E234-S250 VanDerWaalsContact OE1-CB 3.31Å; E234-S250 WeakPolarHBondContact OE1-CB 3.05Å; E234-S250 PolarHBondContact OE1-OG 3.35Å; E234-A282 HydrophobicContact CG-CB 4.16Å; E234-I283 VanDerWaalsContact CB-O 3.23Å; E234-I283 WeakPolarHBondContact CB-O 3.43Å
235N97.9Very high95.5Very high38 Ų3842 Ų4220%0.20320%0.202CC..EExtended strand (participates in β ladder)trans-160166.9-179.3-142.1-48.8000111.8S247 C248 T284N235-S247 WeakPolarHBondContact O-CA 3.19Å; N235-C248 WeakPolarHBondContact CB-SG 3.49Å; N235-C248 PolarHBondContact N-O 3.18Å; N235-C248 PolarHBondContact O-N 3.05Å; N235-T284 PolarHBondContact ND2-O 3.26Å
236I98.1Very high95.7Very high0 Ų041.5 Ų41.50%020%0.2CC..EExtended strand (participates in β ladder)trans-136.9148.7177.3-67.2-168.8000110.1A193 Q195 L205 V213 L233 L245 V246A193-I236 HydrophobicContact CB-CB 3.97Å; A193-I236 HydrophobicContact CB-CG1 4.17Å; Q195-I236 PolarHBondContact NE2-O 2.75Å; L205-I236 HydrophobicContact CD1-CG2 3.96Å; L205-I236 HydrophobicContact CD2-CB 4.36Å; L205-I236 HydrophobicContact CD2-CD1 4.14Å; L205-I236 HydrophobicContact CD2-CG2 4.09Å; V213-I236 HydrophobicContact CB-CD1 4.14Å; V213-I236 HydrophobicContact CG1-CD1 3.59Å; V213-I236 HydrophobicContact CG2-CD1 3.37Å; L233-I236 HydrophobicContact CD1-CD1 3.99Å; L233-I236 HydrophobicContact CD1-CG1 3.77Å; L233-I236 HydrophobicContact CD2-CD1 3.87Å; L233-I236 HydrophobicContact CD2-CG1 4.15Å; L233-I236 HydrophobicContact CG-CG1 4.43Å; I236-L245 HydrophobicContact CG2-CD2 4.02Å; I236-V246 CarbonylContact C-O 3.56Å; I236-V246 WeakPolarHBondContact CA-O 3.45Å
237W98.3Very high96Very high72 Ų7240.6 Ų40.627%0.27320%0.196SC..EExtended strand (participates in β ladder)trans-125.7132166.4-167.6-95.4000110.8V246 L287 W288 L289W237-V246 PolarHBondContact N-O 2.74Å; W237-V246 PolarHBondContact O-N 3.34Å; W237-L287 HydrophobicContact CD2-CB 4.16Å; W237-L287 HydrophobicContact CD2-CG 4.07Å; W237-L287 HydrophobicContact CE3-CB 4.32Å; W237-L287 HydrophobicContact CE3-CD2 4.45Å; W237-L287 HydrophobicContact CE3-CG 3.73Å; W237-L287 HydrophobicContact CH2-CD2 3.72Å; W237-L287 HydrophobicContact CH2-CG 3.92Å; W237-L287 HydrophobicContact CZ2-CD2 4.14Å; W237-L287 HydrophobicContact CZ2-CG 4.25Å; W237-L287 HydrophobicContact CZ3-CD2 3.9Å; W237-L287 HydrophobicContact CZ3-CG 3.65Å; W237-W288 PolarHBondContact NE1-O 3.01Å; W237-L289 HydrophobicContact CZ2-CD2 3.65Å
238W97.6Very high96.2Very high11 Ų1140.4 Ų40.44%0.04220%0.195CC..EExtended strand (participates in β ladder)trans-95.7120.2174.7-147.7-25000110.9H197 P198 L205 I215 G242 L245H197-W238 VanDerWaalsContact CA-CZ3 3.43Å; H197-W238 HydrophobicContact CB-CE3 4.39Å; H197-W238 HydrophobicContact CB-CH2 3.54Å; H197-W238 HydrophobicContact CB-CZ2 4.07Å; H197-W238 HydrophobicContact CB-CZ3 3.71Å; H197-W238 AromaticContact CD2-CE2 3.88Å; H197-W238 AromaticContact CD2-CH2 3.47Å; H197-W238 VanDerWaalsContact CD2-CH2 3.47Å; H197-W238 WeakPolarHBondContact CD2-CH2 3.39Å; H197-W238 AromaticContact CD2-CZ2 3.16Å; H197-W238 WeakPolarHBondContact CD2-CZ2 3.31Å; H197-W238 AromaticContact CG-CH2 3.83Å; H197-W238 AromaticContact CG-CZ2 3.84Å; P198-W238 HydrophobicContact CG-CB 4.16Å; P198-W238 HydrophobicContact CG-CG 4.12Å; L205-W238 HydrophobicContact CB-CE3 3.82Å; L205-W238 HydrophobicContact CB-CH2 4.21Å; L205-W238 HydrophobicContact CB-CZ3 3.46Å; L205-W238 VanDerWaalsContact CB-CZ3 3.46Å; L205-W238 HydrophobicContact CD1-CE3 4.23Å; L205-W238 HydrophobicContact CD1-CZ3 4.38Å; I215-W238 HydrophobicContact CD1-CH2 3.72Å; I215-W238 HydrophobicContact CD1-CZ2 3.48Å; I215-W238 VanDerWaalsContact CD1-CZ2 3.48Å; I215-W238 HydrophobicContact CG1-CH2 3.79Å; I215-W238 HydrophobicContact CG1-CZ2 4.07Å; I215-W238 HydrophobicContact CG2-CH2 3.97Å; W238-G242 VanDerWaalsContact NE1-C 3.28Å; W238-G242 VanDerWaalsContact NE1-CA 3.33Å; W238-G242 PolarHBondContact NE1-O 3.33Å; W238-L245 HydrophobicContact CB-CD2 3.93Å; W238-L245 HydrophobicContact CD2-CD2 3.72Å; W238-L245 HydrophobicContact CE3-CD2 4.48Å; W238-L245 HydrophobicContact CG-CD2 3.46Å; W238-L245 VanDerWaalsContact CG-CD2 3.46Å
239Q96.2Very high96.4Very high28 Ų2836.5 Ų36.513%0.13117%0.174CC..  trans-59146.8174.9-175.4175.6-66.200111.2D241 G242 L244 T290Q239-D241 WeakPolarHBondContact CG-OD1 3.32Å; Q239-D241 PolarHBondContact NE2-OD1 2.81Å; Q239-D241 PolarHBondContact NE2-OD2 2.94Å; Q239-D241 PolarHBondContact O-N 3.31Å; Q239-G242 WeakPolarHBondContact O-CA 3.41Å; Q239-G242 PolarHBondContact O-N 3.38Å; Q239-L244 HydrophobicContact CB-CB 3.82Å; Q239-L244 VanDerWaalsContact CB-O 3.3Å; Q239-L244 WeakPolarHBondContact CB-O 3.08Å; Q239-L244 HydrophobicContact CG-CB 4.44Å; Q239-L244 PolarHBondContact N-O 3.07Å; Q239-T290 HydrophobicContact CG-CG2 3.93Å
240R93.8Very high96.6Very high37 Ų3737.5 Ų37.514%0.1418%0.181CC..THydrogen-bonded Turntrans-53.1-29.1-174.2-164.8174.9-16180.17.6116.5R199 A341 D342 A345 D348R199-R240 PolarHBondContact NE-O 3.39Å; R240-A341 VanDerWaalsContact CZ-CB 3.45Å; R240-D342 VanDerWaalsContact NH2-C 3.35Å; R240-D342 PolarHBondContact NH2-O 3.45Å; R240-A345 WeakPolarHBondContact CD-O 3.29Å; R240-A345 PolarHBondContact NE-O 3.01Å; R240-D348 WeakPolarHBondContact CD-OD1 3.41Å; R240-D348 IonicContact CZ-OD1 3.15Å; R240-D348 IonicContact NE-OD1 3.94Å; R240-D348 IonicContact NH1-OD1 3.78Å; R240-D348 PolarHBondContact NH1-OD1 3.48Å
241D93.1Very high96.9Very high64 Ų6434.8 Ų34.834%0.34216%0.159SC..THydrogen-bonded Turntrans-88.6-5177.467.8-11.2000113.5Q239 R243Q239-D241 WeakPolarHBondContact CG-OD1 3.32Å; Q239-D241 PolarHBondContact NE2-OD1 2.81Å; Q239-D241 PolarHBondContact NE2-OD2 2.94Å; Q239-D241 PolarHBondContact O-N 3.31Å; D241-R243 VanDerWaalsContact C-N 3.29Å; D241-R243 PolarHBondContact O-N 3.18Å; D241-R243 PolarHBondContact OD1-N 2.86Å
242G93.9Very high96.9Very high2 Ų231 Ų312%0.02114%0.141CC..SBendtrans80.90-178.100000114.6W238 Q239 V259W238-G242 VanDerWaalsContact NE1-C 3.28Å; W238-G242 VanDerWaalsContact NE1-CA 3.33Å; W238-G242 PolarHBondContact NE1-O 3.33Å; Q239-G242 WeakPolarHBondContact O-CA 3.41Å; Q239-G242 PolarHBondContact O-N 3.38Å; G242-V259 WeakPolarHBondContact O-CB 3.15Å
243R94.1Very high97Very high179 Ų17927.5 Ų27.568%0.67513%0.125SC*.SBendtrans-97.8-6.5-167.3-64.7-177.5173-179.4-2.3115.3D241 V259D241-R243 VanDerWaalsContact C-N 3.29Å; D241-R243 PolarHBondContact O-N 3.18Å; D241-R243 PolarHBondContact OD1-N 2.86Å; R243-V259 PolarHBondContact O-N 2.97Å
244L96.3Very high97Very high18 Ų1828.1 Ų28.19%0.09413%0.127CC..EExtended strand (participates in β ladder)trans-136.6135.7178.5-172.877.5000109.9Q239 V246 Q256 W257 L269 W288Q239-L244 HydrophobicContact CB-CB 3.82Å; Q239-L244 VanDerWaalsContact CB-O 3.3Å; Q239-L244 WeakPolarHBondContact CB-O 3.08Å; Q239-L244 HydrophobicContact CG-CB 4.44Å; Q239-L244 PolarHBondContact N-O 3.07Å; L244-V246 HydrophobicContact CD2-CG2 4.17Å; L244-V246 HydrophobicContact CG-CG2 4.47Å; L244-Q256 HydrophobicContact CD1-CB 4.3Å; L244-W257 WeakPolarHBondContact CA-O 3.41Å; L244-W257 WeakPolarHBondContact CD1-O 3.37Å; L244-L269 HydrophobicContact CD1-CD1 3.79Å; L244-W288 HydrophobicContact CD2-CD2 4.43Å; L244-W288 HydrophobicContact CD2-CZ2 4.16Å
245L97.9Very high97Very high0 Ų026 Ų260%012%0.118CC..EExtended strand (participates in β ladder)trans-111.1138.8167.8-65.5169.4000109.5L205 Y225 F227 I236 W238 Q256 W257 V259L205-L245 HydrophobicContact CD1-CD1 3.6Å; L205-L245 HydrophobicContact CD1-CD2 3.35Å; L205-L245 HydrophobicContact CD1-CG 4.11Å; Y225-L245 HydrophobicContact CE1-CD1 4.06Å; F227-L245 HydrophobicContact CE1-CD1 3.91Å; I236-L245 HydrophobicContact CG2-CD2 4.02Å; W238-L245 HydrophobicContact CB-CD2 3.93Å; W238-L245 HydrophobicContact CD2-CD2 3.72Å; W238-L245 HydrophobicContact CE3-CD2 4.48Å; W238-L245 HydrophobicContact CG-CD2 3.46Å; W238-L245 VanDerWaalsContact CG-CD2 3.46Å; L245-Q256 CarbonylContact O-C 3.55Å; L245-Q256 WeakPolarHBondContact O-CA 3.17Å; L245-W257 HydrophobicContact CB-CB 4.22Å; L245-W257 PolarHBondContact N-O 2.88Å; L245-W257 PolarHBondContact O-N 2.94Å; L245-V259 HydrophobicContact CD1-CG2 3.73Å; L245-V259 HydrophobicContact CG-CG2 3.62Å
246V98.4Very high97Very high1 Ų125.2 Ų25.21%0.00611%0.113CC..EExtended strand (participates in β ladder)trans-117.6115.6171.4-174.60000108.5I236 W237 L244 Y254 C255 Q256 I286 W288I236-V246 CarbonylContact C-O 3.56Å; I236-V246 WeakPolarHBondContact CA-O 3.45Å; W237-V246 PolarHBondContact N-O 2.74Å; W237-V246 PolarHBondContact O-N 3.34Å; L244-V246 HydrophobicContact CD2-CG2 4.17Å; L244-V246 HydrophobicContact CG-CG2 4.47Å; V246-Y254 HydrophobicContact CG1-CD2 4.14Å; V246-C255 CarbonylContact C-O 3.54Å; V246-C255 VanDerWaalsContact CA-O 3.29Å; V246-C255 WeakPolarHBondContact CA-O 3.37Å; V246-Q256 HydrophobicContact CG2-CG 4.27Å; V246-I286 HydrophobicContact CG1-CD1 3.74Å; V246-I286 HydrophobicContact CG1-CG1 4.23Å; V246-I286 HydrophobicContact CG1-CG2 4.41Å; V246-W288 HydrophobicContact CB-CB 4.23Å; V246-W288 HydrophobicContact CG2-CB 3.65Å; V246-W288 HydrophobicContact CG2-CD2 3.95Å; V246-W288 HydrophobicContact CG2-CE3 4.19Å; V246-W288 HydrophobicContact CG2-CG 3.73Å
247S98.4Very high96.9Very high0 Ų025.9 Ų25.90%012%0.115CC..EExtended strand (participates in β ladder)trans-103.1147.7177.664.40000111N235 H249 Y254 C255 W257N235-S247 WeakPolarHBondContact O-CA 3.19Å; S247-H249 PolarHBondContact OG-CE1 3.08Å; S247-H249 PolarHBondContact OG-NE2 3.49Å; S247-Y254 CarbonylContact O-C 3.44Å; S247-Y254 WeakPolarHBondContact O-CA 3.49Å; S247-Y254 VanDerWaalsContact O-CB 3.27Å; S247-Y254 WeakPolarHBondContact O-CB 3.22Å; S247-C255 PolarHBondContact N-O 2.9Å; S247-C255 PolarHBondContact O-N 3.14Å; S247-W257 PolarHBondContact OG-NE1 2.74Å
248C98.5Very high96.8Very high0 Ų024 Ų240%011%0.113CC..EExtended strand (participates in β ladder)trans-123.6153.6171.766.60000111.7E234 N235 I283 I286E234-C248 PolarHBondContact N-O 2.88Å; N235-C248 WeakPolarHBondContact CB-SG 3.49Å; N235-C248 PolarHBondContact N-O 3.18Å; N235-C248 PolarHBondContact O-N 3.05Å; C248-I283 HydrophobicContact CB-CB 3.83Å; C248-I283 HydrophobicContact CB-CG2 3.47Å; C248-I283 VanDerWaalsContact CB-CG2 3.47Å; C248-I283 PolarHBondContact SG-O 2.96Å; C248-I286 HydrophobicContact CB-CB 4.06Å; C248-I286 HydrophobicContact CB-CG2 3.72Å
249H98.6Very high96.5Very high1 Ų124.8 Ų24.81%0.00512%0.119CC..EExtended strand (participates in β ladder)trans-135161.7-162-60.5-71.3000114.2S229 Q231 Q232 S247 D251 G252 S253 I283S229-H249 VanDerWaalsContact CB-CE1 3.47Å; S229-H249 WeakPolarHBondContact CB-CE1 3.41Å; S229-H249 PolarHBondContact OG-CE1 3.02Å; S229-H249 VanDerWaalsContact OG-CE1 3.32Å; Q231-H249 HydrophobicContact CB-CB 3.69Å; Q231-H249 PolarHBondContact O-ND1 3.28Å; Q232-H249 WeakPolarHBondContact O-CA 3.45Å; Q232-H249 VanDerWaalsContact O-CB 3.28Å; Q232-H249 WeakPolarHBondContact O-CB 3.47Å; Q232-H249 PolarHBondContact O-ND1 2.9Å; S247-H249 PolarHBondContact OG-CE1 3.08Å; S247-H249 PolarHBondContact OG-NE2 3.49Å; H249-D251 VanDerWaalsContact C-N 3.25Å; H249-D251 WeakPolarHBondContact CB-OD1 3.25Å; H249-D251 PolarHBondContact O-N 2.6Å; H249-G252 PolarHBondContact O-N 2.81Å; H249-G252 VanDerWaalsContact O-N 3.11Å; H249-S253 PolarHBondContact N-O 3.46Å; H249-I283 PolarHBondContact O-N 2.87Å
250S97.6Very high96Very high27 Ų2726.2 Ų26.219%0.18913%0.132CC..THydrogen-bonded Turntrans-68.1-18.9-174.8-49.50000114.8Q232 E234 G252 A282Q232-S250 WeakPolarHBondContact CB-OG 3.42Å; Q232-S250 PolarHBondContact O-N 3.46Å; Q232-S250 VanDerWaalsContact O-N 3.09Å; E234-S250 VanDerWaalsContact OE1-CB 3.31Å; E234-S250 WeakPolarHBondContact OE1-CB 3.05Å; E234-S250 PolarHBondContact OE1-OG 3.35Å; S250-G252 VanDerWaalsContact C-N 3.26Å; S250-A282 WeakPolarHBondContact O-CA 3Å; S250-A282 PolarHBondContact O-N 2.9Å
251D96.9Very high95Very high49 Ų4930.3 Ų30.326%0.26217%0.166SC..THydrogen-bonded Turntrans-82.1-5.2175.872.3-28000113.1Q231 H249 S253Q231-D251 WeakPolarHBondContact CG-OD2 3.44Å; H249-D251 VanDerWaalsContact C-N 3.25Å; H249-D251 WeakPolarHBondContact CB-OD1 3.25Å; H249-D251 PolarHBondContact O-N 2.6Å; D251-S253 WeakPolarHBondContact OD1-CB 3.42Å; D251-S253 PolarHBondContact OD1-N 2.98Å; D251-S253 PolarHBondContact OD1-OG 3.24Å; D251-S253 PolarHBondContact OD2-OG 3.04Å
252G97.5Very high93.7Very high0 Ų034.4 Ų34.40%019%0.188CC..SBendtrans90.312.1-177.200000113.8H249 S250 P274 K281 I283H249-G252 PolarHBondContact O-N 2.81Å; H249-G252 VanDerWaalsContact O-N 3.11Å; S250-G252 VanDerWaalsContact C-N 3.26Å; G252-P274 VanDerWaalsContact O-CD 3.24Å; G252-P274 WeakPolarHBondContact O-CD 3.43Å; G252-K281 WeakPolarHBondContact CA-O 3.17Å; G252-I283 WeakPolarHBondContact O-CD1 3.13Å
253S98.1Very high92Very high3 Ų335.7 Ų35.72%0.02120%0.199CC..  trans-91.6161.9174.767.70000113.3H249 D251 L272H249-S253 PolarHBondContact N-O 3.46Å; D251-S253 WeakPolarHBondContact OD1-CB 3.42Å; D251-S253 PolarHBondContact OD1-N 2.98Å; D251-S253 PolarHBondContact OD1-OG 3.24Å; D251-S253 PolarHBondContact OD2-OG 3.04Å; S253-L272 VanDerWaalsContact CA-O 3.25Å; S253-L272 WeakPolarHBondContact CA-O 3.36Å; S253-L272 WeakPolarHBondContact CB-O 3.14Å
254Y98.3Very high90.4Very high13 Ų1335.3 Ų35.35%0.05120%0.204CC..EExtended strand (participates in β ladder)trans-132.6150.416271.6-94.4000111.4V246 S247 S271 L272 P274 I283 I286V246-Y254 HydrophobicContact CG1-CD2 4.14Å; S247-Y254 CarbonylContact O-C 3.44Å; S247-Y254 WeakPolarHBondContact O-CA 3.49Å; S247-Y254 VanDerWaalsContact O-CB 3.27Å; S247-Y254 WeakPolarHBondContact O-CB 3.22Å; Y254-S271 WeakPolarHBondContact O-CA 3.19Å; Y254-L272 HydrophobicContact CD1-CD1 4.26Å; Y254-L272 HydrophobicContact CE1-CD1 3.49Å; Y254-L272 VanDerWaalsContact CE1-CD1 3.49Å; Y254-L272 HydrophobicContact CE1-CG 4.09Å; Y254-L272 PolarHBondContact N-O 3.08Å; Y254-L272 VanDerWaalsContact N-O 3.08Å; Y254-L272 PolarHBondContact O-N 3.47Å; Y254-P274 HydrophobicContact CE1-CB 4.49Å; Y254-P274 HydrophobicContact CE1-CG 4.41Å; Y254-I283 HydrophobicContact CD1-CD1 4.24Å; Y254-I286 HydrophobicContact CD1-CD1 4.15Å; Y254-I286 HydrophobicContact CD2-CD1 4.09Å; Y254-I286 HydrophobicContact CG-CD1 3.69Å
255C98.1Very high89.1Confident4 Ų439.8 Ų39.83%0.02723%0.225CC..EExtended strand (participates in β ladder)trans-127.2146.5-175.8-61.50000111.5V246 S247 W257 P268 R270 S271V246-C255 CarbonylContact C-O 3.54Å; V246-C255 VanDerWaalsContact CA-O 3.29Å; V246-C255 WeakPolarHBondContact CA-O 3.37Å; S247-C255 PolarHBondContact N-O 2.9Å; S247-C255 PolarHBondContact O-N 3.14Å; C255-W257 HydrophobicContact CB-CZ2 3.91Å; C255-P268 HydrophobicContact CB-CB 4.3Å; C255-R270 CarbonylContact C-O 3.49Å; C255-R270 VanDerWaalsContact CA-O 3.24Å; C255-R270 WeakPolarHBondContact CA-O 3.38Å; C255-S271 PolarHBondContact SG-OG 3.21Å; C255-S271 VanDerWaalsContact SG-OG 3.4Å
256Q97.6Very high88.4Confident21 Ų2140.6 Ų40.610%0.09823%0.23CC..EExtended strand (participates in β ladder)trans-109.5126.9175.4-68.5-179.2-4.200110.4L244 L245 V246 P268 L269 R270L244-Q256 HydrophobicContact CD1-CB 4.3Å; L245-Q256 CarbonylContact O-C 3.55Å; L245-Q256 WeakPolarHBondContact O-CA 3.17Å; V246-Q256 HydrophobicContact CG2-CG 4.27Å; Q256-P268 CarbonylContact O-C 3.57Å; Q256-P268 WeakPolarHBondContact O-CA 3.37Å; Q256-L269 HydrophobicContact CB-CB 4.21Å; Q256-L269 PolarHBondContact O-N 3.01Å; Q256-R270 HydrophobicContact CB-CB 4.42Å; Q256-R270 HydrophobicContact CG-CB 4.48Å; Q256-R270 PolarHBondContact N-O 3.45Å
257W96.4Very high87.8Confident13 Ų1348.6 Ų48.65%0.04927%0.267CS..EExtended strand (participates in β ladder)trans-123127.3-175.3-51.587.6000110.9F227 L244 L245 S247 C255 P266 P268F227-W257 HydrophobicContact CB-CE3 4.15Å; F227-W257 HydrophobicContact CB-CZ3 4.09Å; F227-W257 HydrophobicContact CD1-CD2 4.23Å; F227-W257 HydrophobicContact CD1-CE3 4.28Å; F227-W257 HydrophobicContact CD1-CG 4.35Å; F227-W257 AromaticContact CD2-CD2 3.77Å; F227-W257 HydrophobicContact CD2-CD2 3.77Å; F227-W257 AromaticContact CD2-CE2 3.68Å; F227-W257 AromaticContact CD2-CE3 3.84Å; F227-W257 HydrophobicContact CD2-CE3 3.84Å; F227-W257 HydrophobicContact CD2-CG 4.48Å; F227-W257 AromaticContact CD2-CH2 3.79Å; F227-W257 HydrophobicContact CD2-CH2 3.79Å; F227-W257 AromaticContact CD2-CZ2 3.71Å; F227-W257 HydrophobicContact CD2-CZ2 3.71Å; F227-W257 AromaticContact CD2-CZ3 3.84Å; F227-W257 HydrophobicContact CD2-CZ3 3.84Å; F227-W257 HydrophobicContact CE1-CB 4.18Å; F227-W257 HydrophobicContact CE1-CD2 4.16Å; F227-W257 AromaticContact CE1-CG 3.92Å; F227-W257 HydrophobicContact CE1-CG 3.92Å; F227-W257 AromaticContact CE2-CD1 3.97Å; F227-W257 AromaticContact CE2-CD2 3.71Å; F227-W257 HydrophobicContact CE2-CD2 3.71Å; F227-W257 AromaticContact CE2-CE2 3.38Å; F227-W257 HydrophobicContact CE2-CE3 4.27Å; F227-W257 HydrophobicContact CE2-CG 4.08Å; F227-W257 HydrophobicContact CE2-CH2 4.27Å; F227-W257 AromaticContact CE2-CZ2 3.71Å; F227-W257 HydrophobicContact CE2-CZ2 3.71Å; F227-W257 AromaticContact CE2-NE1 3.54Å; F227-W257 HydrophobicContact CG-CD2 4.02Å; F227-W257 AromaticContact CG-CE3 3.84Å; F227-W257 HydrophobicContact CG-CE3 3.84Å; F227-W257 HydrophobicContact CG-CH2 4.46Å; F227-W257 HydrophobicContact CG-CZ3 4.06Å; F227-W257 HydrophobicContact CZ-CB 4.46Å; F227-W257 AromaticContact CZ-CD1 3.64Å; F227-W257 AromaticContact CZ-CD2 3.89Å; F227-W257 HydrophobicContact CZ-CD2 3.89Å; F227-W257 AromaticContact CZ-CE2 3.87Å; F227-W257 AromaticContact CZ-CG 3.76Å; F227-W257 HydrophobicContact CZ-CG 3.76Å; F227-W257 AromaticContact CZ-NE1 3.68Å; L244-W257 WeakPolarHBondContact CA-O 3.41Å; L244-W257 WeakPolarHBondContact CD1-O 3.37Å; L245-W257 HydrophobicContact CB-CB 4.22Å; L245-W257 PolarHBondContact N-O 2.88Å; L245-W257 PolarHBondContact O-N 2.94Å; S247-W257 PolarHBondContact OG-NE1 2.74Å; C255-W257 HydrophobicContact CB-CZ2 3.91Å; W257-P266 WeakPolarHBondContact CZ3-O 3.45Å; W257-P268 HydrophobicContact CD2-CB 4.33Å; W257-P268 HydrophobicContact CE3-CB 4.17Å; W257-P268 HydrophobicContact CH2-CB 4Å; W257-P268 HydrophobicContact CH2-CG 4.05Å; W257-P268 HydrophobicContact CZ2-CB 4.16Å; W257-P268 HydrophobicContact CZ3-CB 4.01Å; W257-P268 HydrophobicContact CZ3-CG 4.19Å
258P95.1Very high87.6Confident34 Ų3451.1 Ų51.122%0.22128%0.284CS..EExtended strand (participates in β ladder)trans-76.7135.9176.531.8-27.3000109.9Y225 P266 L269Y225-P258 WeakPolarHBondContact CE2-O 3.49Å; Y225-P258 PolarHBondContact OH-O 3.07Å; Y225-P258 VanDerWaalsContact OH-O 3.12Å; P258-P266 HydrophobicContact CG-CB 3.81Å; P258-L269 HydrophobicContact CB-CD1 4.19Å; P258-L269 HydrophobicContact CB-CD2 4.47Å; P258-L269 HydrophobicContact CB-CG 4.41Å; P258-L269 HydrophobicContact CG-CD1 4.5Å; P258-L269 HydrophobicContact CG-CD2 4.16Å; P258-L269 HydrophobicContact CG-CG 4.19Å
259V92.6Very high87.3Confident26 Ų2656.4 Ų56.416%0.15831%0.311CS..  trans-106106.8173.5-176.20000108.4I215 G242 R243 L245I215-V259 HydrophobicContact CD1-CG1 3.68Å; I215-V259 HydrophobicContact CD1-CG2 4.4Å; G242-V259 WeakPolarHBondContact O-CB 3.15Å; R243-V259 PolarHBondContact O-N 2.97Å; L245-V259 HydrophobicContact CD1-CG2 3.73Å; L245-V259 HydrophobicContact CG-CG2 3.62Å
260S85.6Confident87.1Confident59 Ų5963.2 Ų63.241%0.41334%0.337SS..  trans-140.9154.2174.969.70000110.7D262S260-D262 PolarHBondContact O-N 2.93Å
261S71.2Confident87Confident122 Ų12265.3 Ų65.385%0.85335%0.351SS*.THydrogen-bonded Turntrans-68.5-17.6179.7430000114.1
262D65.7Low87Confident151 Ų15165.6 Ų65.681%0.80735%0.353SS*.THydrogen-bonded Turntrans-96.4-13.8-172.1-64.5-22.3000113.6S260S260-D262 PolarHBondContact O-N 2.93Å
263A59.6Low87Confident29 Ų2968.1 Ų68.124%0.2437%0.368CS..  trans-97.799.8-177.400000111.2Q265 P266A263-Q265 VanDerWaalsContact C-N 3.28Å; A263-Q265 PolarHBondContact O-N 3.34Å; A263-P266 HydrophobicContact CB-CB 4.12Å; A263-P266 HydrophobicContact CB-CG 4.49Å
264Q60.9Low86.9Confident171 Ų17168.7 Ų68.780%0.79937%0.372SS*.SBendtrans-69.3-24.3178.2-71.9-169.9-3.500113.5H226H226-Q264 PolarHBondContact CE1-O 2.96Å; H226-Q264 PolarHBondContact ND1-O 3.12Å
265Q68.9Low86.9Confident112 Ų11268.2 Ų68.252%0.52337%0.37SS..SBendtrans-153.592.7170.9-74-174.8-18.600109.7A263A263-Q265 VanDerWaalsContact C-N 3.28Å; A263-Q265 PolarHBondContact O-N 3.34Å
266P82Confident86.7Confident17 Ų1769.2 Ų69.211%0.1138%0.381CS..PPolyproline II helixtrans-77.9144.2178.830.7-34.1000112.2Y225 W257 P258 A263Y225-P266 HydrophobicContact CE2-CG 3.55Å; Y225-P266 WeakPolarHBondContact OH-CG 3.35Å; W257-P266 WeakPolarHBondContact CZ3-O 3.45Å; P258-P266 HydrophobicContact CG-CB 3.81Å; A263-P266 HydrophobicContact CB-CB 4.12Å; A263-P266 HydrophobicContact CB-CG 4.49Å
267E86.8Confident86.5Confident168 Ų16874.4 Ų74.479%0.78542%0.416SS*.PPolyproline II helixtrans-77.7153.4164.5-69.6-174.5178.500110.6L269E267-L269 PolarHBondContact O-N 3.48Å
268P92.8Very high86.4Confident53 Ų5380.8 Ų80.834%0.34445%0.445SS..PPolyproline II helixtrans-66.2129.5177.726.2-31.9000110.7C255 Q256 W257 R270C255-P268 HydrophobicContact CB-CB 4.3Å; Q256-P268 CarbonylContact O-C 3.57Å; Q256-P268 WeakPolarHBondContact O-CA 3.37Å; W257-P268 HydrophobicContact CD2-CB 4.33Å; W257-P268 HydrophobicContact CE3-CB 4.17Å; W257-P268 HydrophobicContact CH2-CB 4Å; W257-P268 HydrophobicContact CH2-CG 4.05Å; W257-P268 HydrophobicContact CZ2-CB 4.16Å; W257-P268 HydrophobicContact CZ3-CB 4.01Å; W257-P268 HydrophobicContact CZ3-CG 4.19Å; P268-R270 PolarHBondContact O-N 3.15Å
269L93.5Very high86.5Confident112 Ų11283.9 Ų83.959%0.58647%0.465SS*.SBendtrans-59.9-35.3174.8-63.7174.6000111.7L244 Q256 P258 E267L244-L269 HydrophobicContact CD1-CD1 3.79Å; Q256-L269 HydrophobicContact CB-CB 4.21Å; Q256-L269 PolarHBondContact O-N 3.01Å; P258-L269 HydrophobicContact CB-CD1 4.19Å; P258-L269 HydrophobicContact CB-CD2 4.47Å; P258-L269 HydrophobicContact CB-CG 4.41Å; P258-L269 HydrophobicContact CG-CD1 4.5Å; P258-L269 HydrophobicContact CG-CD2 4.16Å; P258-L269 HydrophobicContact CG-CG 4.19Å; E267-L269 PolarHBondContact O-N 3.48Å
270R93.7Very high86.7Confident144 Ų14482.9 Ų82.954%0.54346%0.459SS..EExtended strand (participates in β ladder)trans-153.2139.4178.6-178.1173.4-85.3-178.7-3.9108.6C255 Q256 P268 L272C255-R270 CarbonylContact C-O 3.49Å; C255-R270 VanDerWaalsContact CA-O 3.24Å; C255-R270 WeakPolarHBondContact CA-O 3.38Å; Q256-R270 HydrophobicContact CB-CB 4.42Å; Q256-R270 HydrophobicContact CG-CB 4.48Å; Q256-R270 PolarHBondContact N-O 3.45Å; P268-R270 PolarHBondContact O-N 3.15Å; R270-L272 HydrophobicContact CG-CD2 4.01Å
271S95.7Very high87.2Confident70 Ų7084 Ų8449%0.4946%0.457SS..EExtended strand (participates in β ladder)trans-141.6122.2173.3169.70000107.9Y254 C255Y254-S271 WeakPolarHBondContact O-CA 3.19Å; C255-S271 PolarHBondContact SG-OG 3.21Å; C255-S271 VanDerWaalsContact SG-OG 3.4Å
272L96.8Very high88.5Confident56 Ų5679.2 Ų79.229%0.29342%0.424SS..EExtended strand (participates in β ladder)trans-149.8152.2179.865.988.2000112.6S253 Y254 R270 P274S253-L272 VanDerWaalsContact CA-O 3.25Å; S253-L272 WeakPolarHBondContact CA-O 3.36Å; S253-L272 WeakPolarHBondContact CB-O 3.14Å; Y254-L272 HydrophobicContact CD1-CD1 4.26Å; Y254-L272 HydrophobicContact CE1-CD1 3.49Å; Y254-L272 VanDerWaalsContact CE1-CD1 3.49Å; Y254-L272 HydrophobicContact CE1-CG 4.09Å; Y254-L272 PolarHBondContact N-O 3.08Å; Y254-L272 VanDerWaalsContact N-O 3.08Å; Y254-L272 PolarHBondContact O-N 3.47Å; R270-L272 HydrophobicContact CG-CD2 4.01Å; L272-P274 HydrophobicContact CD1-CB 3.94Å
273V97.8Very high90.1Very high53 Ų5372 Ų7232%0.32139%0.386SS..  trans-98.8106167.3-177.30000106.6Y275 G276 C280V273-Y275 PolarHBondContact O-N 2.67Å; V273-G276 PolarHBondContact O-N 3.37Å; V273-G276 VanDerWaalsContact O-N 3.1Å; V273-C280 HydrophobicContact CG1-CB 4.22Å
274P96.6Very high91.9Very high15 Ų1573.3 Ų73.310%0.09739%0.391CS..THydrogen-bonded Turntrans-62-31-169.123.9-31.6000112.7G252 Y254 L272 I283 F300 W487G252-P274 VanDerWaalsContact O-CD 3.24Å; G252-P274 WeakPolarHBondContact O-CD 3.43Å; Y254-P274 HydrophobicContact CE1-CB 4.49Å; Y254-P274 HydrophobicContact CE1-CG 4.41Å; L272-P274 HydrophobicContact CD1-CB 3.94Å; P274-I283 HydrophobicContact CG-CD1 4.11Å; P274-F300 HydrophobicContact CB-CZ 3.94Å; P274-F300 HydrophobicContact CG-CE1 4.34Å; P274-F300 HydrophobicContact CG-CE2 3.93Å; P274-F300 HydrophobicContact CG-CZ 3.59Å; P274-W487 WeakPolarHBondContact O-CZ2 3.24Å
275Y97Very high93.7Very high3 Ų367.3 Ų67.31%0.01236%0.362CS..THydrogen-bonded Turntrans-110.221.8179.2-55.9-55000113.5V273 F300 G303 M304 S316 Q323 W487 P488V273-Y275 PolarHBondContact O-N 2.67Å; Y275-F300 AromaticContact CE2-CE2 3.77Å; Y275-F300 HydrophobicContact CE2-CE2 3.77Å; Y275-F300 AromaticContact CE2-CZ 3.81Å; Y275-F300 HydrophobicContact CE2-CZ 3.81Å; Y275-G303 WeakPolarHBondContact CD2-O 3.47Å; Y275-M304 HydrophobicContact CD2-CE 3.53Å; Y275-M304 HydrophobicContact CE2-CE 3.15Å; Y275-M304 HydrophobicContact CG-CE 4.46Å; Y275-S316 WeakPolarHBondContact OH-CB 3.45Å; Y275-S316 PolarHBondContact OH-OG 2.8Å; Y275-Q323 VanDerWaalsContact CZ-NE2 3.27Å; Y275-Q323 PolarHBondContact OH-NE2 2.89Å; Y275-W487 AromaticContact CD1-CE2 3.95Å; Y275-W487 AromaticContact CD1-CZ2 3.97Å; Y275-W487 HydrophobicContact CD1-CZ2 3.97Å; Y275-W487 AromaticContact CD1-NE1 3.99Å; Y275-W487 HydrophobicContact CE1-CH2 4.48Å; Y275-W487 HydrophobicContact CE1-CZ2 4.14Å; Y275-P488 HydrophobicContact CD1-CB 3.7Å; Y275-P488 HydrophobicContact CD1-CG 3.69Å; Y275-P488 HydrophobicContact CE1-CB 3.6Å; Y275-P488 HydrophobicContact CE1-CG 4.12Å; Y275-P488 HydrophobicContact CG-CB 4.31Å; Y275-P488 HydrophobicContact CG-CG 3.93Å
276G93.8Very high95.1Very high25 Ų2562 Ų6226%0.25834%0.337SS..  trans-67.5174.6173.900000112.9V273V273-G276 PolarHBondContact O-N 3.37Å; V273-G276 VanDerWaalsContact O-N 3.1Å
277P94.8Very high95.9Very high129 Ų12961.5 Ų61.584%0.83833%0.334SS*.SBendcis-85.6-28.534.2-36.7000114.4
278F94.2Very high96.4Very high147 Ų14754.9 Ų54.965%0.64530%0.301SS*.SBendtrans-66.6150.8-178.5-64-73.4000112.2C280 P305F278-C280 PolarHBondContact O-N 3.33Å; F278-C280 VanDerWaalsContact O-N 3.16Å; F278-C280 PolarHBondContact O-SG 2.92Å; F278-P305 HydrophobicContact CB-CB 4.47Å
279P96.1Very high96.7Very high99 Ų9952.5 Ų52.564%0.64329%0.286SS*.PPolyproline II helixtrans-57.9120.9174.8-24.333.8000111.5R306P279-R306 WeakPolarHBondContact O-CB 3.23Å; P279-R306 PolarHBondContact O-N 2.85Å
280C97.2Very high96.9Very high5 Ų548.2 Ų48.23%0.03426%0.264CS..BIsolated β-bridgetrans-99.8166.9-177-69.80000112V273 F278 G303 M304 R306V273-C280 HydrophobicContact CG1-CB 4.22Å; F278-C280 PolarHBondContact O-N 3.33Å; F278-C280 VanDerWaalsContact O-N 3.16Å; F278-C280 PolarHBondContact O-SG 2.92Å; C280-G303 VanDerWaalsContact CB-O 3.32Å; C280-G303 WeakPolarHBondContact CB-O 3.13Å; C280-G303 PolarHBondContact SG-O 3.06Å; C280-M304 CarbonylContact C-O 3.5Å; C280-M304 WeakPolarHBondContact CA-O 3.34Å; C280-R306 PolarHBondContact O-NH2 3.33Å
281K97.1Very high97Very high84 Ų8441.6 Ų41.637%0.36524%0.24SC..PPolyproline II helixtrans-80.1160.4162.3-71.9-167.3165.3-163.50109.9G252 G303 M304 R306 G310G252-K281 WeakPolarHBondContact CA-O 3.17Å; K281-G303 VanDerWaalsContact O-CA 3.3Å; K281-G303 WeakPolarHBondContact O-CA 3.47Å; K281-M304 PolarHBondContact N-O 3.45Å; K281-R306 HydrophobicContact CG-CB 4.4Å; K281-R306 HydrophobicContact CG-CG 4.42Å; K281-G310 WeakPolarHBondContact CE-O 3.29Å; K281-G310 PolarHBondContact NZ-O 2.76Å
282A98Very high96.9Very high21 Ų2145.5 Ų45.517%0.17424%0.244CC..PPolyproline II helixtrans-51.3146.9175.500000112.1E234 S250 T284 G303E234-A282 HydrophobicContact CG-CB 4.16Å; S250-A282 WeakPolarHBondContact O-CA 3Å; S250-A282 PolarHBondContact O-N 2.9Å; A282-T284 HydrophobicContact CB-CG2 4.41Å; A282-G303 PolarHBondContact O-N 2.66Å
283I98.6Very high96.7Very high0 Ų049.5 Ų49.50%026%0.261CS..EExtended strand (participates in β ladder)trans-90.1112.6158.4-67.9175000106.5E234 C248 H249 G252 Y254 P274 I286 F300 Q301E234-I283 VanDerWaalsContact CB-O 3.23Å; E234-I283 WeakPolarHBondContact CB-O 3.43Å; C248-I283 HydrophobicContact CB-CB 3.83Å; C248-I283 HydrophobicContact CB-CG2 3.47Å; C248-I283 VanDerWaalsContact CB-CG2 3.47Å; C248-I283 PolarHBondContact SG-O 2.96Å; H249-I283 PolarHBondContact O-N 2.87Å; G252-I283 WeakPolarHBondContact O-CD1 3.13Å; Y254-I283 HydrophobicContact CD1-CD1 4.24Å; P274-I283 HydrophobicContact CG-CD1 4.11Å; I283-I286 HydrophobicContact CG2-CB 4.46Å; I283-F300 HydrophobicContact CD1-CD2 3.75Å; I283-F300 HydrophobicContact CD1-CE2 4.03Å; I283-F300 HydrophobicContact CD1-CG 4.26Å; I283-F300 HydrophobicContact CG1-CD2 3.91Å; I283-F300 HydrophobicContact CG1-CE2 4.36Å; I283-F300 HydrophobicContact CG2-CB 3.74Å; I283-F300 HydrophobicContact CG2-CD2 4.14Å; I283-F300 HydrophobicContact CG2-CG 4.29Å; I283-Q301 VanDerWaalsContact CA-O 3.31Å; I283-Q301 WeakPolarHBondContact CA-O 3.31Å
284T97.6Very high96.5Very high56 Ų5649.8 Ų49.834%0.34428%0.275SS..EExtended strand (participates in β ladder)trans-87.8-23.2-169.452.80000113.8N235 A282 Q301N235-T284 PolarHBondContact ND2-O 3.26Å; A282-T284 HydrophobicContact CB-CG2 4.41Å; T284-Q301 PolarHBondContact N-O 3.5Å; T284-Q301 VanDerWaalsContact N-O 3.08Å; T284-Q301 PolarHBondContact OG1-OE1 3.27Å
285K98.3Very high96.4Very high44 Ų4452 Ų5219%0.19129%0.285CS..EExtended strand (participates in β ladder)trans-154.8137.3179.1-176.1170.5175.8-177.80108.6L287 F300 Q301 D334 F335K285-L287 HydrophobicContact CG-CD1 4.09Å; K285-F300 CarbonylContact O-C 3.55Å; K285-F300 VanDerWaalsContact O-CA 3.26Å; K285-F300 WeakPolarHBondContact O-CA 3.42Å; K285-Q301 PolarHBondContact O-N 3.21Å; K285-D334 IonicContact NZ-OD1 3.9Å; K285-D334 PolarHBondContact NZ-OD1 2.79Å; K285-D334 IonicContact NZ-OD2 3.92Å; K285-D334 PolarHBondContact NZ-OD2 2.92Å; K285-F335 HydrophobicContact CB-CE1 4.09Å; K285-F335 HydrophobicContact CB-CZ 4.48Å; K285-F335 HydrophobicContact CD-CD1 4.34Å; K285-F335 HydrophobicContact CD-CE1 3.74Å; K285-F335 HydrophobicContact CD-CZ 4.14Å; K285-F335 HydrophobicContact CG-CE1 3.98Å; K285-F335 HydrophobicContact CG-CZ 4.08Å; K285-F335 PolarHBondContact NZ-O 2.82Å
286I98.5Very high96.4Very high1 Ų153.9 Ų53.91%0.00530%0.298CS..EExtended strand (participates in β ladder)trans-135.6143.3177.5-171.2157.2000109.8V246 C248 Y254 I283 T298 I299 F300V246-I286 HydrophobicContact CG1-CD1 3.74Å; V246-I286 HydrophobicContact CG1-CG1 4.23Å; V246-I286 HydrophobicContact CG1-CG2 4.41Å; C248-I286 HydrophobicContact CB-CB 4.06Å; C248-I286 HydrophobicContact CB-CG2 3.72Å; Y254-I286 HydrophobicContact CD1-CD1 4.15Å; Y254-I286 HydrophobicContact CD2-CD1 4.09Å; Y254-I286 HydrophobicContact CG-CD1 3.69Å; I283-I286 HydrophobicContact CG2-CB 4.46Å; I286-T298 HydrophobicContact CD1-CG2 4.09Å; I286-T298 HydrophobicContact CG1-CG2 4.46Å; I286-I299 CarbonylContact C-O 3.6Å; I286-I299 WeakPolarHBondContact CA-O 3.26Å; I286-F300 HydrophobicContact CB-CB 4.14Å; I286-F300 HydrophobicContact CD1-CB 4.15Å; I286-F300 HydrophobicContact CG1-CB 3.96Å
287L98.5Very high96.6Very high7 Ų753 Ų534%0.03729%0.288CS..EExtended strand (participates in β ladder)trans-126.5138.4171.9-68.976.7000109W237 K285 L289 I299 F335 V337W237-L287 HydrophobicContact CD2-CB 4.16Å; W237-L287 HydrophobicContact CD2-CG 4.07Å; W237-L287 HydrophobicContact CE3-CB 4.32Å; W237-L287 HydrophobicContact CE3-CD2 4.45Å; W237-L287 HydrophobicContact CE3-CG 3.73Å; W237-L287 HydrophobicContact CH2-CD2 3.72Å; W237-L287 HydrophobicContact CH2-CG 3.92Å; W237-L287 HydrophobicContact CZ2-CD2 4.14Å; W237-L287 HydrophobicContact CZ2-CG 4.25Å; W237-L287 HydrophobicContact CZ3-CD2 3.9Å; W237-L287 HydrophobicContact CZ3-CG 3.65Å; K285-L287 HydrophobicContact CG-CD1 4.09Å; L287-L289 HydrophobicContact CB-CG 4.34Å; L287-L289 HydrophobicContact CD2-CD1 4.46Å; L287-I299 HydrophobicContact CB-CB 4.46Å; L287-I299 PolarHBondContact N-O 3.5Å; L287-I299 PolarHBondContact O-N 2.98Å; L287-F335 HydrophobicContact CD1-CE2 3.51Å; L287-F335 HydrophobicContact CD1-CZ 3.51Å; L287-V337 HydrophobicContact CD2-CB 4.22Å; L287-V337 HydrophobicContact CD2-CG2 3.89Å
288W98.3Very high96.8Very high28 Ų2847.2 Ų47.211%0.10625%0.25CC..EExtended strand (participates in β ladder)trans-122.4108.8174.5178-89.4000109.3W237 L244 V246 P296 F297 T298W237-W288 PolarHBondContact NE1-O 3.01Å; L244-W288 HydrophobicContact CD2-CD2 4.43Å; L244-W288 HydrophobicContact CD2-CZ2 4.16Å; V246-W288 HydrophobicContact CB-CB 4.23Å; V246-W288 HydrophobicContact CG2-CB 3.65Å; V246-W288 HydrophobicContact CG2-CD2 3.95Å; V246-W288 HydrophobicContact CG2-CE3 4.19Å; V246-W288 HydrophobicContact CG2-CG 3.73Å; W288-P296 HydrophobicContact CD2-CB 4.39Å; W288-P296 HydrophobicContact CH2-CB 3.98Å; W288-P296 HydrophobicContact CH2-CG 3.53Å; W288-P296 HydrophobicContact CZ2-CB 3.6Å; W288-P296 HydrophobicContact CZ2-CG 3.43Å; W288-P296 VanDerWaalsContact CZ2-CG 3.43Å; W288-P296 HydrophobicContact CZ3-CG 4.36Å; W288-F297 WeakPolarHBondContact CA-O 3.24Å; W288-T298 HydrophobicContact CE3-CG2 4.33Å; W288-T298 WeakPolarHBondContact CZ3-OG1 3.33Å
289L98.1Very high97Very high3 Ų340.2 Ų40.22%0.01622%0.219CC..EExtended strand (participates in β ladder)trans-121.2127-169.6-54.9173.5000110.1W237 L287 P296 F297 I299 V337 T339 D348 P350W237-L289 HydrophobicContact CZ2-CD2 3.65Å; L287-L289 HydrophobicContact CB-CG 4.34Å; L287-L289 HydrophobicContact CD2-CD1 4.46Å; L289-P296 CarbonylContact O-C 3.57Å; L289-P296 VanDerWaalsContact O-CA 3.25Å; L289-P296 WeakPolarHBondContact O-CA 3.15Å; L289-F297 HydrophobicContact CB-CB 4.27Å; L289-F297 PolarHBondContact N-O 2.8Å; L289-F297 PolarHBondContact O-N 2.79Å; L289-I299 HydrophobicContact CD1-CD1 4.29Å; L289-V337 HydrophobicContact CD1-CB 3.86Å; L289-V337 HydrophobicContact CD1-CG1 3.52Å; L289-V337 HydrophobicContact CD1-CG2 4.3Å; L289-T339 HydrophobicContact CD1-CG2 4.36Å; L289-D348 HydrophobicContact CB-CB 3.98Å; L289-D348 HydrophobicContact CD2-CB 4.27Å; L289-P350 HydrophobicContact CB-CG 3.6Å; L289-P350 HydrophobicContact CD1-CB 4.25Å; L289-P350 HydrophobicContact CD1-CG 3.63Å; L289-P350 HydrophobicContact CG-CG 4.25Å
290T97.4Very high97.2Very high22 Ų2235.5 Ų35.514%0.13519%0.188CC..  trans-85.4149.9-17758.30000111.9Q239 F347 D348 D349Q239-T290 HydrophobicContact CG-CG2 3.93Å; T290-F347 WeakPolarHBondContact OG1-CA 3.46Å; T290-D348 PolarHBondContact N-OD2 3.37Å; T290-D348 WeakPolarHBondContact O-CA 3.24Å; T290-D348 WeakPolarHBondContact O-CB 3.32Å; T290-D348 PolarHBondContact O-N 3.22Å; T290-D348 PolarHBondContact OG1-N 3.37Å; T290-D348 PolarHBondContact OG1-OD2 3.01Å; T290-D349 PolarHBondContact O-N 2.79Å
291T96.6Very high97.2Very high5 Ų537 Ų373%0.03120%0.195CC..  trans-126.2152.9177.665.90000110.5Q293 G294 L295 F297 F347 D349T291-Q293 PolarHBondContact O-N 2.73Å; T291-Q293 VanDerWaalsContact O-N 3.15Å; T291-G294 PolarHBondContact O-N 2.89Å; T291-L295 WeakPolarHBondContact CG2-O 3.39Å; T291-L295 VanDerWaalsContact OG1-C 3.29Å; T291-L295 PolarHBondContact OG1-N 3.31Å; T291-L295 VanDerWaalsContact OG1-N 3.08Å; T291-L295 PolarHBondContact OG1-O 3.25Å; T291-F297 HydrophobicContact CG2-CD2 3.67Å; T291-F297 HydrophobicContact CG2-CE2 3.81Å; T291-F347 VanDerWaalsContact O-CD1 3.23Å; T291-F347 WeakPolarHBondContact O-CD1 3.04Å; T291-D349 WeakPolarHBondContact CA-OD1 3.26Å
292R94.3Very high97.2Very high153 Ų15333.8 Ų33.858%0.57719%0.185SC*.THydrogen-bonded Turntrans-59.4-23.9176.5-70175.1-144.1-124-4.9113.4G294 F347 D349R292-G294 PolarHBondContact O-N 2.97Å; R292-F347 HydrophobicContact CB-CD2 4.29Å; R292-F347 HydrophobicContact CG-CB 4.05Å; R292-F347 HydrophobicContact CG-CD2 3.47Å; R292-F347 VanDerWaalsContact CG-CD2 3.47Å; R292-F347 HydrophobicContact CG-CE2 4.08Å; R292-F347 HydrophobicContact CG-CG 3.85Å; R292-D349 IonicContact CZ-OD2 2.73Å; R292-D349 VanDerWaalsContact CZ-OD2 3.24Å; R292-D349 PolarHBondContact N-OD1 3.34Å; R292-D349 IonicContact NE-OD1 3.66Å; R292-D349 IonicContact NE-OD2 2.7Å; R292-D349 PolarHBondContact NE-OD2 3.27Å; R292-D349 IonicContact NH2-OD2 3.8Å; R292-D349 PolarHBondContact NH2-OD2 2.97Å
293Q92.6Very high97.1Very high139 Ų13932.8 Ų32.865%0.6518%0.177SC*.THydrogen-bonded Turntrans-79-7.3178.9-60.479.7200112.6T291 L295T291-Q293 PolarHBondContact O-N 2.73Å; T291-Q293 VanDerWaalsContact O-N 3.15Å; Q293-L295 VanDerWaalsContact C-N 3.32Å; Q293-L295 HydrophobicContact CB-CD1 4.39Å
294G93.5Very high97.1Very high60 Ų6033 Ų3362%0.61918%0.178SC*.SBendtrans78.216.7-177.400000113.9T291 R292 P296T291-G294 PolarHBondContact O-N 2.89Å; R292-G294 PolarHBondContact O-N 2.97Å; G294-P296 WeakPolarHBondContact O-CD 3.37Å
295L94.7Very high97.1Very high60 Ų6030.8 Ų30.831%0.31417%0.165SC..  trans-113.695.1-178.7-63.1171.2000109T291 Q293 H319 D320T291-L295 WeakPolarHBondContact CG2-O 3.39Å; T291-L295 VanDerWaalsContact OG1-C 3.29Å; T291-L295 PolarHBondContact OG1-N 3.31Å; T291-L295 VanDerWaalsContact OG1-N 3.08Å; T291-L295 PolarHBondContact OG1-O 3.25Å; Q293-L295 VanDerWaalsContact C-N 3.32Å; Q293-L295 HydrophobicContact CB-CD1 4.39Å; L295-H319 PolarHBondContact O-CD2 2.64Å; L295-H319 VanDerWaalsContact O-CD2 3.27Å; L295-H319 PolarHBondContact O-NE2 2.78Å; L295-D320 HydrophobicContact CD1-CB 4.04Å
296P96.8Very high96.8Very high44 Ų4435.3 Ų35.329%0.28618%0.181SC..  trans-72.1146.3-175.129-34.3000111.9W288 L289 G294W288-P296 HydrophobicContact CD2-CB 4.39Å; W288-P296 HydrophobicContact CH2-CB 3.98Å; W288-P296 HydrophobicContact CH2-CG 3.53Å; W288-P296 HydrophobicContact CZ2-CB 3.6Å; W288-P296 HydrophobicContact CZ2-CG 3.43Å; W288-P296 VanDerWaalsContact CZ2-CG 3.43Å; W288-P296 HydrophobicContact CZ3-CG 4.36Å; L289-P296 CarbonylContact O-C 3.57Å; L289-P296 VanDerWaalsContact O-CA 3.25Å; L289-P296 WeakPolarHBondContact O-CA 3.15Å; G294-P296 WeakPolarHBondContact O-CD 3.37Å
297F98.4Very high96.6Very high7 Ų740.1 Ų40.13%0.03122%0.221CC..EExtended strand (participates in β ladder)trans-84.4130.5166.5-80.2-99.1000109.9W288 L289 T291 I299 V317 I318 H319 P350 L366W288-F297 WeakPolarHBondContact CA-O 3.24Å; L289-F297 HydrophobicContact CB-CB 4.27Å; L289-F297 PolarHBondContact N-O 2.8Å; L289-F297 PolarHBondContact O-N 2.79Å; T291-F297 HydrophobicContact CG2-CD2 3.67Å; T291-F297 HydrophobicContact CG2-CE2 3.81Å; F297-I299 HydrophobicContact CB-CD1 4.33Å; F297-I299 HydrophobicContact CB-CG1 4.36Å; F297-I299 HydrophobicContact CD1-CD1 4.44Å; F297-V317 HydrophobicContact CD1-CG1 3.83Å; F297-V317 HydrophobicContact CE1-CG1 4.12Å; F297-I318 WeakPolarHBondContact CA-O 3.26Å; F297-H319 HydrophobicContact CD1-CB 3.63Å; F297-H319 HydrophobicContact CD2-CB 4.4Å; F297-H319 AromaticContact CD2-CD2 3.4Å; F297-H319 VanDerWaalsContact CD2-CD2 3.4Å; F297-H319 WeakPolarHBondContact CD2-CD2 3.38Å; F297-H319 AromaticContact CD2-CG 3.99Å; F297-H319 HydrophobicContact CE1-CB 3.57Å; F297-H319 AromaticContact CE1-CG 3.67Å; F297-H319 HydrophobicContact CE2-CB 4.36Å; F297-H319 AromaticContact CE2-CD2 3.24Å; F297-H319 WeakPolarHBondContact CE2-CD2 3.31Å; F297-H319 AromaticContact CE2-CE1 3.96Å; F297-H319 AromaticContact CE2-CG 3.66Å; F297-H319 AromaticContact CE2-NE2 3.48Å; F297-H319 WeakPolarHBondContact CE2-NE2 3.28Å; F297-H319 HydrophobicContact CG-CB 4.06Å; F297-H319 AromaticContact CG-CD2 3.9Å; F297-H319 HydrophobicContact CZ-CB 3.96Å; F297-H319 AromaticContact CZ-CD2 3.61Å; F297-H319 AromaticContact CZ-CE1 3.95Å; F297-H319 AromaticContact CZ-CG 3.49Å; F297-H319 VanDerWaalsContact CZ-CG 3.49Å; F297-H319 AromaticContact CZ-ND1 3.72Å; F297-H319 AromaticContact CZ-NE2 3.92Å; F297-P350 HydrophobicContact CB-CG 4.28Å; F297-P350 HydrophobicContact CD2-CB 4.31Å; F297-P350 HydrophobicContact CD2-CG 3.72Å; F297-P350 HydrophobicContact CE2-CB 4.46Å; F297-P350 HydrophobicContact CE2-CG 4.25Å; F297-P350 HydrophobicContact CG-CG 4.06Å; F297-L366 HydrophobicContact CE1-CB 4.27Å; F297-L366 HydrophobicContact CE1-CD1 4.49Å; F297-L366 HydrophobicContact CE1-CD2 4.48Å; F297-L366 HydrophobicContact CZ-CB 4.36Å
298T98.5Very high96.3Very high7 Ų743.9 Ų43.94%0.04325%0.247CC..EExtended strand (participates in β ladder)trans-111.6111.9166.9-48.20000108.6I286 W288 F300 I318I286-T298 HydrophobicContact CD1-CG2 4.09Å; I286-T298 HydrophobicContact CG1-CG2 4.46Å; W288-T298 HydrophobicContact CE3-CG2 4.33Å; W288-T298 WeakPolarHBondContact CZ3-OG1 3.33Å; T298-F300 HydrophobicContact CG2-CD1 4.37Å; T298-I318 PolarHBondContact N-O 2.86Å; T298-I318 PolarHBondContact O-N 2.55Å
299I98.8Very high96.2Very high0 Ų044.6 Ų44.60%025%0.25CS..EExtended strand (participates in β ladder)trans-119.5122.6-176-57.2170.8000108.5I286 L287 L289 F297 I315 S316 V317 F335 V337 L353 L366I286-I299 CarbonylContact C-O 3.6Å; I286-I299 WeakPolarHBondContact CA-O 3.26Å; L287-I299 HydrophobicContact CB-CB 4.46Å; L287-I299 PolarHBondContact N-O 3.5Å; L287-I299 PolarHBondContact O-N 2.98Å; L289-I299 HydrophobicContact CD1-CD1 4.29Å; F297-I299 HydrophobicContact CB-CD1 4.33Å; F297-I299 HydrophobicContact CB-CG1 4.36Å; F297-I299 HydrophobicContact CD1-CD1 4.44Å; I299-I315 HydrophobicContact CG2-CG2 3.8Å; I299-S316 CarbonylContact C-O 3.56Å; I299-S316 VanDerWaalsContact CA-O 3.26Å; I299-S316 WeakPolarHBondContact CA-O 3.39Å; I299-V317 HydrophobicContact CG1-CB 4.5Å; I299-V317 HydrophobicContact CG1-CG1 4.17Å; I299-V317 HydrophobicContact CG1-CG2 4.14Å; I299-V317 HydrophobicContact CG2-CG2 4.24Å; I299-F335 HydrophobicContact CG2-CE2 3.69Å; I299-F335 HydrophobicContact CG2-CZ 4.25Å; I299-V337 HydrophobicContact CD1-CG1 4.14Å; I299-V337 HydrophobicContact CD1-CG2 3.63Å; I299-L353 HydrophobicContact CG2-CD1 4.48Å; I299-L366 HydrophobicContact CD1-CD1 4.42Å
300F98.7Very high95.8Very high0 Ų045.1 Ų45.10%026%0.257CS..EExtended strand (participates in β ladder)trans-144146.5-177.166.6-93.3000113.6P274 Y275 I283 K285 I286 T298 I315 S316 I318P274-F300 HydrophobicContact CB-CZ 3.94Å; P274-F300 HydrophobicContact CG-CE1 4.34Å; P274-F300 HydrophobicContact CG-CE2 3.93Å; P274-F300 HydrophobicContact CG-CZ 3.59Å; Y275-F300 AromaticContact CE2-CE2 3.77Å; Y275-F300 HydrophobicContact CE2-CE2 3.77Å; Y275-F300 AromaticContact CE2-CZ 3.81Å; Y275-F300 HydrophobicContact CE2-CZ 3.81Å; I283-F300 HydrophobicContact CD1-CD2 3.75Å; I283-F300 HydrophobicContact CD1-CE2 4.03Å; I283-F300 HydrophobicContact CD1-CG 4.26Å; I283-F300 HydrophobicContact CG1-CD2 3.91Å; I283-F300 HydrophobicContact CG1-CE2 4.36Å; I283-F300 HydrophobicContact CG2-CB 3.74Å; I283-F300 HydrophobicContact CG2-CD2 4.14Å; I283-F300 HydrophobicContact CG2-CG 4.29Å; K285-F300 CarbonylContact O-C 3.55Å; K285-F300 VanDerWaalsContact O-CA 3.26Å; K285-F300 WeakPolarHBondContact O-CA 3.42Å; I286-F300 HydrophobicContact CB-CB 4.14Å; I286-F300 HydrophobicContact CD1-CB 4.15Å; I286-F300 HydrophobicContact CG1-CB 3.96Å; T298-F300 HydrophobicContact CG2-CD1 4.37Å; F300-I315 CarbonylContact O-C 3.49Å; F300-I315 WeakPolarHBondContact O-CA 3.38Å; F300-S316 WeakPolarHBondContact CE2-OG 3.16Å; F300-S316 PolarHBondContact N-O 2.95Å; F300-S316 PolarHBondContact O-N 3.36Å; F300-I318 HydrophobicContact CE1-CD1 3.81Å; F300-I318 HydrophobicContact CE1-CG1 4.34Å
301Q98.6Very high95.6Very high36 Ų3649.8 Ų49.817%0.16828%0.281CS..EExtended strand (participates in β ladder)trans-97.9133.8177.3-177.9-173.56.600110.7I283 T284 K285 I315 F335I283-Q301 VanDerWaalsContact CA-O 3.31Å; I283-Q301 WeakPolarHBondContact CA-O 3.31Å; T284-Q301 PolarHBondContact N-O 3.5Å; T284-Q301 VanDerWaalsContact N-O 3.08Å; T284-Q301 PolarHBondContact OG1-OE1 3.27Å; K285-Q301 PolarHBondContact O-N 3.21Å; Q301-I315 HydrophobicContact CB-CG1 4.26Å; Q301-I315 HydrophobicContact CG-CG1 4.28Å; Q301-F335 HydrophobicContact CB-CE1 3.83Å
302G96.8Very high95.4Very high16 Ų1653.2 Ų53.217%0.16529%0.293CS..EExtended strand (participates in β ladder)trans89.2-141.6177.500000113.8M304 C314G302-M304 PolarHBondContact O-N 3.23Å; G302-C314 PolarHBondContact N-O 2.88Å
303G96.6Very high95.6Very high0 Ų049 Ų490%028%0.28CS..  trans76.70.8-176.200000115.3Y275 C280 K281 A282Y275-G303 WeakPolarHBondContact CD2-O 3.47Å; C280-G303 VanDerWaalsContact CB-O 3.32Å; C280-G303 WeakPolarHBondContact CB-O 3.13Å; C280-G303 PolarHBondContact SG-O 3.06Å; K281-G303 VanDerWaalsContact O-CA 3.3Å; K281-G303 WeakPolarHBondContact O-CA 3.47Å; A282-G303 PolarHBondContact O-N 2.66Å
304M97.3Very high95.8Very high5 Ų542.6 Ų42.63%0.02525%0.251CS..  trans-64.1141.8-174.2-69.3-61105.600113.2Y275 C280 K281 G302 R306 Y309 R312 C314 A325 P488 L490Y275-M304 HydrophobicContact CD2-CE 3.53Å; Y275-M304 HydrophobicContact CE2-CE 3.15Å; Y275-M304 HydrophobicContact CG-CE 4.46Å; C280-M304 CarbonylContact C-O 3.5Å; C280-M304 WeakPolarHBondContact CA-O 3.34Å; K281-M304 PolarHBondContact N-O 3.45Å; G302-M304 PolarHBondContact O-N 3.23Å; M304-R306 PolarHBondContact O-N 2.7Å; M304-Y309 WeakPolarHBondContact CB-O 3.43Å; M304-R312 HydrophobicContact CG-CB 4.43Å; M304-C314 HydrophobicContact CE-CB 4.02Å; M304-C314 HydrophobicContact CG-CB 4.36Å; M304-C314 HydrophobicContact SD-CB 4.22Å; M304-A325 HydrophobicContact CE-CB 4.44Å; M304-P488 HydrophobicContact SD-CG 4.34Å; M304-L490 HydrophobicContact SD-CD2 4.3Å
305P97.1Very high96.1Very high10 Ų1039.8 Ų39.87%0.06522%0.221CC..BIsolated β-bridgetrans-54.3121170.7-26.834.7000111.4F278 A307 S308 Y309 G310 P488F278-P305 HydrophobicContact CB-CB 4.47Å; P305-A307 VanDerWaalsContact C-N 3.29Å; P305-A307 PolarHBondContact O-N 2.84Å; P305-S308 PolarHBondContact O-N 3.42Å; P305-Y309 HydrophobicContact CB-CD2 4.22Å; P305-Y309 HydrophobicContact CG-CD2 4.08Å; P305-Y309 CarbonylContact O-C 3.58Å; P305-Y309 PolarHBondContact O-N 2.91Å; P305-G310 PolarHBondContact O-N 3.45Å; P305-P488 HydrophobicContact CG-CG 4.28Å
306R93.8Very high96.2Very high139 Ų13936.9 Ų36.953%0.52521%0.206SC..THydrogen-bonded Turntrans-62.1-35.2-166.7-175.4178.6-60.8-97.2-4.3113.4P279 C280 K281 M304P279-R306 WeakPolarHBondContact O-CB 3.23Å; P279-R306 PolarHBondContact O-N 2.85Å; C280-R306 PolarHBondContact O-NH2 3.33Å; K281-R306 HydrophobicContact CG-CB 4.4Å; K281-R306 HydrophobicContact CG-CG 4.42Å; M304-R306 PolarHBondContact O-N 2.7Å
307A92.9Very high96.3Very high102 Ų10234.8 Ų34.884%0.84319%0.193SC*.THydrogen-bonded Turntrans-76.7-44.5-175.800000112.6P305P305-A307 VanDerWaalsContact C-N 3.29Å; P305-A307 PolarHBondContact O-N 2.84Å
308S93.4Very high96.3Very high85 Ų8536 Ų3659%0.59420%0.199SC*.THydrogen-bonded Turntrans-95.2-29.7-171.4-49.30000113.8P305P305-S308 PolarHBondContact O-N 3.42Å
309Y94.8Very high96.3Very high43 Ų4337.4 Ų37.417%0.16921%0.205CC..SBendtrans-134.920.7-170.1-57.5-70.9000112.5M304 P305 D311 R312 P488 L490M304-Y309 WeakPolarHBondContact CB-O 3.43Å; P305-Y309 HydrophobicContact CB-CD2 4.22Å; P305-Y309 HydrophobicContact CG-CD2 4.08Å; P305-Y309 CarbonylContact O-C 3.58Å; P305-Y309 PolarHBondContact O-N 2.91Å; Y309-D311 PolarHBondContact O-N 2.92Å; Y309-R312 HydrophobicContact CD1-CG 4.05Å; Y309-R312 WeakPolarHBondContact O-CB 3.25Å; Y309-R312 PolarHBondContact O-N 2.85Å; Y309-R312 VanDerWaalsContact O-N 3.11Å; Y309-P488 HydrophobicContact CD2-CG 4.35Å; Y309-P488 VanDerWaalsContact CE2-CD 3.49Å; Y309-P488 HydrophobicContact CE2-CG 4.39Å; Y309-L490 HydrophobicContact CD1-CD1 3.85Å; Y309-L490 HydrophobicContact CE1-CD1 3.62Å
310G90.5Very high96.1Very high15 Ų1542 Ų4216%0.15523%0.229CC..THydrogen-bonded Turntrans-62.6-24.3-177.600000113.7K281 P305K281-G310 WeakPolarHBondContact CE-O 3.29Å; K281-G310 PolarHBondContact NZ-O 2.76Å; P305-G310 PolarHBondContact O-N 3.45Å
311D92.3Very high95.7Very high120 Ų12046 Ų4664%0.64227%0.271SS*.THydrogen-bonded Turntrans-86.7-11.2177.861.4-32000113.9Y309Y309-D311 PolarHBondContact O-N 2.92Å
312R93.6Very high95.5Very high76 Ų7649 Ų4929%0.28729%0.285SS..  trans-72.5149-179.2-61.5-65.8-174.2118.212.7112.4M304 Y309 D327M304-R312 HydrophobicContact CG-CB 4.43Å; Y309-R312 HydrophobicContact CD1-CG 4.05Å; Y309-R312 WeakPolarHBondContact O-CB 3.25Å; Y309-R312 PolarHBondContact O-N 2.85Å; Y309-R312 VanDerWaalsContact O-N 3.11Å; R312-D327 IonicContact CZ-OD2 2.72Å; R312-D327 IonicContact NH1-OD2 3.86Å; R312-D327 PolarHBondContact NH1-OD2 3.13Å
313H97.2Very high95.5Very high66 Ų6650.2 Ų50.231%0.30629%0.286SS..EExtended strand (participates in β ladder)trans-114.898.2177.3-59.6-42.7000107.5F328 S330 R331 V332H313-F328 HydrophobicContact CB-CB 4.44Å; H313-F328 VanDerWaalsContact O-CD2 3.3Å; H313-F328 WeakPolarHBondContact O-CD2 3.42Å; H313-F328 PolarHBondContact O-N 2.71Å; H313-S330 PolarHBondContact CD2-O 2.87Å; H313-S330 VanDerWaalsContact CD2-O 3.31Å; H313-R331 PolarHBondContact CD2-N 3.31Å; H313-V332 HydrophobicContact CB-CG2 4.4Å
314C98Very high95.5Very high4 Ų451.4 Ų51.43%0.02729%0.294CS..EExtended strand (participates in β ladder)trans-125144-170.3-53.40000114.2G302 M304 F326G302-C314 PolarHBondContact N-O 2.88Å; M304-C314 HydrophobicContact CE-CB 4.02Å; M304-C314 HydrophobicContact CG-CB 4.36Å; M304-C314 HydrophobicContact SD-CB 4.22Å; C314-F326 WeakPolarHBondContact CA-O 3.14Å
315I98.8Very high95.5Very high0 Ų051.2 Ų51.20%029%0.293CS..EExtended strand (participates in β ladder)trans-119.2124162.8-63.6168.2000107.6I299 F300 Q301 F326 F328 V332 F335 L353 V355I299-I315 HydrophobicContact CG2-CG2 3.8Å; F300-I315 CarbonylContact O-C 3.49Å; F300-I315 WeakPolarHBondContact O-CA 3.38Å; Q301-I315 HydrophobicContact CB-CG1 4.26Å; Q301-I315 HydrophobicContact CG-CG1 4.28Å; I315-F326 PolarHBondContact N-O 2.78Å; I315-F326 WeakPolarHBondContact O-CB 3.29Å; I315-F326 PolarHBondContact O-N 3.27Å; I315-F328 HydrophobicContact CB-CE2 4.19Å; I315-F328 HydrophobicContact CD1-CE2 4.04Å; I315-F328 HydrophobicContact CD1-CZ 4.44Å; I315-F328 HydrophobicContact CG1-CE2 4.12Å; I315-V332 HydrophobicContact CD1-CG1 4.02Å; I315-V332 HydrophobicContact CD1-CG2 4.32Å; I315-V332 HydrophobicContact CG1-CG2 4.43Å; I315-F335 HydrophobicContact CD1-CB 3.69Å; I315-F335 HydrophobicContact CD1-CD1 3.62Å; I315-F335 HydrophobicContact CD1-CD2 4.33Å; I315-F335 HydrophobicContact CD1-CE1 4.33Å; I315-F335 HydrophobicContact CD1-CG 3.62Å; I315-F335 HydrophobicContact CG1-CD1 4.23Å; I315-F335 HydrophobicContact CG1-CE1 4.5Å; I315-F335 HydrophobicContact CG2-CE2 4.5Å; I315-L353 HydrophobicContact CG2-CD2 4.25Å; I315-V355 HydrophobicContact CD1-CB 4.24Å; I315-V355 HydrophobicContact CD1-CG1 3.6Å; I315-V355 HydrophobicContact CD1-CG2 3.61Å
316S98.6Very high95.6Very high0 Ų050.7 Ų50.70%029%0.289CS..EExtended strand (participates in β ladder)trans-97.3137.1179.4-53.70000110.4Y275 I299 F300 T324Y275-S316 WeakPolarHBondContact OH-CB 3.45Å; Y275-S316 PolarHBondContact OH-OG 2.8Å; I299-S316 CarbonylContact C-O 3.56Å; I299-S316 VanDerWaalsContact CA-O 3.26Å; I299-S316 WeakPolarHBondContact CA-O 3.39Å; F300-S316 WeakPolarHBondContact CE2-OG 3.16Å; F300-S316 PolarHBondContact N-O 2.95Å; F300-S316 PolarHBondContact O-N 3.36Å; S316-T324 CarbonylContact C-O 3.53Å; S316-T324 VanDerWaalsContact CA-O 3.27Å; S316-T324 WeakPolarHBondContact CA-O 3.31Å
317V98.6Very high95.8Very high0 Ų044.5 Ų44.50%027%0.267CS..EExtended strand (participates in β ladder)trans-119125.8171.7-179.40000108.1F297 I299 Q323 T324 F326 L353 L366 W371F297-V317 HydrophobicContact CD1-CG1 3.83Å; F297-V317 HydrophobicContact CE1-CG1 4.12Å; I299-V317 HydrophobicContact CG1-CB 4.5Å; I299-V317 HydrophobicContact CG1-CG1 4.17Å; I299-V317 HydrophobicContact CG1-CG2 4.14Å; I299-V317 HydrophobicContact CG2-CG2 4.24Å; V317-Q323 WeakPolarHBondContact O-CA 3.43Å; V317-T324 PolarHBondContact N-O 3.46Å; V317-T324 PolarHBondContact O-N 2.86Å; V317-F326 HydrophobicContact CB-CE2 4.22Å; V317-F326 HydrophobicContact CG2-CD2 4.03Å; V317-F326 HydrophobicContact CG2-CE2 3.69Å; V317-L353 HydrophobicContact CG2-CD2 3.98Å; V317-L366 HydrophobicContact CG1-CD2 4.47Å; V317-W371 HydrophobicContact CB-CE3 4.42Å; V317-W371 HydrophobicContact CB-CH2 4.04Å; V317-W371 HydrophobicContact CB-CZ3 3.88Å; V317-W371 HydrophobicContact CG1-CH2 3.67Å; V317-W371 HydrophobicContact CG1-CZ2 3.91Å; V317-W371 HydrophobicContact CG1-CZ3 3.97Å
318I98.2Very high96Very high33 Ų3339.8 Ų39.817%0.16923%0.227CC..EExtended strand (participates in β ladder)trans-118.3124.1173.4-54.4173.6000108.3F297 T298 F300 Q322 Q323F297-I318 WeakPolarHBondContact CA-O 3.26Å; T298-I318 PolarHBondContact N-O 2.86Å; T298-I318 PolarHBondContact O-N 2.55Å; F300-I318 HydrophobicContact CE1-CD1 3.81Å; F300-I318 HydrophobicContact CE1-CG1 4.34Å; I318-Q322 WeakPolarHBondContact CA-O 3.36Å; I318-Q323 HydrophobicContact CD1-CG 4.41Å; I318-Q323 HydrophobicContact CG1-CB 4.15Å; I318-Q323 HydrophobicContact CG1-CG 3.73Å
319H97.4Very high96.1Very high36 Ų3638.4 Ų38.417%0.16722%0.215CC..EExtended strand (participates in β ladder)trans-158.1135.3175.6174-101.2000110.1L295 F297 G321 Q322 W371L295-H319 PolarHBondContact O-CD2 2.64Å; L295-H319 VanDerWaalsContact O-CD2 3.27Å; L295-H319 PolarHBondContact O-NE2 2.78Å; F297-H319 HydrophobicContact CD1-CB 3.63Å; F297-H319 HydrophobicContact CD2-CB 4.4Å; F297-H319 AromaticContact CD2-CD2 3.4Å; F297-H319 VanDerWaalsContact CD2-CD2 3.4Å; F297-H319 WeakPolarHBondContact CD2-CD2 3.38Å; F297-H319 AromaticContact CD2-CG 3.99Å; F297-H319 HydrophobicContact CE1-CB 3.57Å; F297-H319 AromaticContact CE1-CG 3.67Å; F297-H319 HydrophobicContact CE2-CB 4.36Å; F297-H319 AromaticContact CE2-CD2 3.24Å; F297-H319 WeakPolarHBondContact CE2-CD2 3.31Å; F297-H319 AromaticContact CE2-CE1 3.96Å; F297-H319 AromaticContact CE2-CG 3.66Å; F297-H319 AromaticContact CE2-NE2 3.48Å; F297-H319 WeakPolarHBondContact CE2-NE2 3.28Å; F297-H319 HydrophobicContact CG-CB 4.06Å; F297-H319 AromaticContact CG-CD2 3.9Å; F297-H319 HydrophobicContact CZ-CB 3.96Å; F297-H319 AromaticContact CZ-CD2 3.61Å; F297-H319 AromaticContact CZ-CE1 3.95Å; F297-H319 AromaticContact CZ-CG 3.49Å; F297-H319 VanDerWaalsContact CZ-CG 3.49Å; F297-H319 AromaticContact CZ-ND1 3.72Å; F297-H319 AromaticContact CZ-NE2 3.92Å; H319-G321 VanDerWaalsContact C-N 3.3Å; H319-G321 PolarHBondContact O-N 3.16Å; H319-Q322 PolarHBondContact N-O 2.9Å; H319-Q322 WeakPolarHBondContact O-CB 3.47Å; H319-Q322 PolarHBondContact O-N 3.5Å; H319-W371 HydrophobicContact CB-CZ2 4.18Å
320D94.8Very high96.2Very high96 Ų9636.8 Ų36.851%0.51321%0.21SC..THydrogen-bonded Turntrans50.244.5176.1-164.229.8000114.7L295 Q322L295-D320 HydrophobicContact CD1-CB 4.04Å; D320-Q322 PolarHBondContact O-N 2.97Å
321G90.3Very high96.5Very high85 Ų8541.4 Ų41.488%0.87622%0.223SC*.THydrogen-bonded Turntrans73-7.7-177.800000115.3H319H319-G321 VanDerWaalsContact C-N 3.3Å; H319-G321 PolarHBondContact O-N 3.16Å
322Q94.3Very high96.8Very high99 Ų9936.1 Ų36.146%0.46320%0.195SC..EExtended strand (participates in β ladder)trans-87.2138.4172.8-58.5-177.934.400110.2I318 H319 D320 W371I318-Q322 WeakPolarHBondContact CA-O 3.36Å; H319-Q322 PolarHBondContact N-O 2.9Å; H319-Q322 WeakPolarHBondContact O-CB 3.47Å; H319-Q322 PolarHBondContact O-N 3.5Å; D320-Q322 PolarHBondContact O-N 2.97Å; Q322-W371 HydrophobicContact CB-CH2 4.22Å
323Q96.1Very high97.1Very high41 Ų4134.3 Ų34.319%0.19219%0.19CC..EExtended strand (participates in β ladder)trans-134.3133174.6-179.7168.2-12.100109.9Y275 V317 I318 P489Y275-Q323 VanDerWaalsContact CZ-NE2 3.27Å; Y275-Q323 PolarHBondContact OH-NE2 2.89Å; V317-Q323 WeakPolarHBondContact O-CA 3.43Å; I318-Q323 HydrophobicContact CD1-CG 4.41Å; I318-Q323 HydrophobicContact CG1-CB 4.15Å; I318-Q323 HydrophobicContact CG1-CG 3.73Å; Q323-P489 HydrophobicContact CB-CG 4.3Å; Q323-P489 HydrophobicContact CG-CG 3.85Å; Q323-P489 WeakPolarHBondContact O-CG 3.18Å
324T97.6Very high97.1Very high25 Ų2533.2 Ų33.215%0.15319%0.187CC..EExtended strand (participates in β ladder)trans-136.9131172.5-57.40000109.4S316 V317 F326 W371 R491S316-T324 CarbonylContact C-O 3.53Å; S316-T324 VanDerWaalsContact CA-O 3.27Å; S316-T324 WeakPolarHBondContact CA-O 3.31Å; V317-T324 PolarHBondContact N-O 3.46Å; V317-T324 PolarHBondContact O-N 2.86Å; T324-F326 HydrophobicContact CG2-CD1 4.09Å; T324-F326 HydrophobicContact CG2-CE1 3.95Å; T324-F326 HydrophobicContact CG2-CE2 4.42Å; T324-F326 HydrophobicContact CG2-CG 4.42Å; T324-F326 HydrophobicContact CG2-CZ 4.12Å; T324-W371 WeakPolarHBondContact OG1-CZ3 3.34Å; T324-R491 HydrophobicContact CG2-CB 3.57Å; T324-R491 HydrophobicContact CG2-CG 4.45Å
325A98Very high97.1Very high0 Ų033 Ų330%019%0.186CC..EExtended strand (participates in β ladder)trans-97.595.6170.100000108.7M304 D327 P489 L490 R491M304-A325 HydrophobicContact CE-CB 4.44Å; A325-D327 PolarHBondContact O-N 3.4Å; A325-P489 PolarHBondContact N-O 2.83Å; A325-L490 HydrophobicContact CB-CD2 4.01Å; A325-L490 CarbonylContact O-C 3.49Å; A325-L490 WeakPolarHBondContact O-CA 3.42Å; A325-R491 PolarHBondContact O-N 3.32Å
326F98.4Very high97.1Very high0 Ų034.6 Ų34.60%020%0.196CC..EExtended strand (participates in β ladder)trans-65.7119.3175.8-66.3-69.5000109.7C314 I315 V317 T324 F328 L353 I364 W371 R491 V493C314-F326 WeakPolarHBondContact CA-O 3.14Å; I315-F326 PolarHBondContact N-O 2.78Å; I315-F326 WeakPolarHBondContact O-CB 3.29Å; I315-F326 PolarHBondContact O-N 3.27Å; V317-F326 HydrophobicContact CB-CE2 4.22Å; V317-F326 HydrophobicContact CG2-CD2 4.03Å; V317-F326 HydrophobicContact CG2-CE2 3.69Å; T324-F326 HydrophobicContact CG2-CD1 4.09Å; T324-F326 HydrophobicContact CG2-CE1 3.95Å; T324-F326 HydrophobicContact CG2-CE2 4.42Å; T324-F326 HydrophobicContact CG2-CG 4.42Å; T324-F326 HydrophobicContact CG2-CZ 4.12Å; F326-F328 HydrophobicContact CB-CE2 4.02Å; F326-F328 HydrophobicContact CB-CZ 3.9Å; F326-F328 WeakPolarHBondContact O-CE2 3.49Å; F326-L353 HydrophobicContact CD2-CD2 4.22Å; F326-L353 HydrophobicContact CE2-CD2 4.38Å; F326-I364 HydrophobicContact CE1-CD1 4.38Å; F326-I364 HydrophobicContact CE1-CG1 4.45Å; F326-I364 HydrophobicContact CE1-CG2 4.31Å; F326-I364 HydrophobicContact CE2-CG2 4.39Å; F326-I364 HydrophobicContact CZ-CG1 4.48Å; F326-I364 HydrophobicContact CZ-CG2 3.82Å; F326-W371 HydrophobicContact CE2-CE3 4.07Å; F326-W371 HydrophobicContact CZ-CB 3.9Å; F326-W371 HydrophobicContact CZ-CD2 4.36Å; F326-W371 AromaticContact CZ-CE3 3.76Å; F326-W371 HydrophobicContact CZ-CE3 3.76Å; F326-W371 HydrophobicContact CZ-CG 4.47Å; F326-R491 CarbonylContact C-O 3.59Å; F326-R491 WeakPolarHBondContact CA-O 3.32Å; F326-V493 HydrophobicContact CB-CG2 3.9Å; F326-V493 HydrophobicContact CD1-CB 4.48Å; F326-V493 HydrophobicContact CD1-CG1 3.6Å; F326-V493 HydrophobicContact CD1-CG2 4.06Å; F326-V493 HydrophobicContact CE1-CG1 4.11Å; F326-V493 HydrophobicContact CG-CG2 4.39Å
327D97.7Very high97.1Very high9 Ų935.2 Ų35.25%0.04820%0.199CC..EExtended strand (participates in β ladder)trans-104.3127.1-178-17644.1000110.6R312 A325 L490 R491 K492 V493R312-D327 IonicContact CZ-OD2 2.72Å; R312-D327 IonicContact NH1-OD2 3.86Å; R312-D327 PolarHBondContact NH1-OD2 3.13Å; A325-D327 PolarHBondContact O-N 3.4Å; D327-L490 HydrophobicContact CB-CD2 4.46Å; D327-R491 PolarHBondContact N-O 2.75Å; D327-K492 HydrophobicContact CB-CG 4.49Å; D327-K492 WeakPolarHBondContact O-CA 3.23Å; D327-V493 PolarHBondContact O-N 2.81Å
328F97.6Very high97.1Very high3 Ų335.2 Ų35.21%0.01320%0.199CC..EExtended strand (participates in β ladder)trans-110.2141.6-177.6-54.8-85000110.1H313 I315 F326 S330 V332 V355 V362 V493H313-F328 HydrophobicContact CB-CB 4.44Å; H313-F328 VanDerWaalsContact O-CD2 3.3Å; H313-F328 WeakPolarHBondContact O-CD2 3.42Å; H313-F328 PolarHBondContact O-N 2.71Å; I315-F328 HydrophobicContact CB-CE2 4.19Å; I315-F328 HydrophobicContact CD1-CE2 4.04Å; I315-F328 HydrophobicContact CD1-CZ 4.44Å; I315-F328 HydrophobicContact CG1-CE2 4.12Å; F326-F328 HydrophobicContact CB-CE2 4.02Å; F326-F328 HydrophobicContact CB-CZ 3.9Å; F326-F328 WeakPolarHBondContact O-CE2 3.49Å; F328-S330 PolarHBondContact O-N 3.39Å; F328-V332 HydrophobicContact CD2-CG2 3.6Å; F328-V332 HydrophobicContact CE2-CG2 4.11Å; F328-V332 HydrophobicContact CG-CG2 4.26Å; F328-V355 HydrophobicContact CD1-CG1 4.47Å; F328-V355 HydrophobicContact CE1-CB 4.1Å; F328-V355 HydrophobicContact CE1-CG1 3.92Å; F328-V355 HydrophobicContact CE1-CG2 4.34Å; F328-V355 HydrophobicContact CE2-CG1 4.05Å; F328-V355 HydrophobicContact CZ-CB 3.99Å; F328-V355 HydrophobicContact CZ-CG1 3.72Å; F328-V355 HydrophobicContact CZ-CG2 3.81Å; F328-V362 HydrophobicContact CD1-CG2 4.06Å; F328-V362 HydrophobicContact CE1-CB 3.91Å; F328-V362 HydrophobicContact CE1-CG1 4.11Å; F328-V362 HydrophobicContact CE1-CG2 3.92Å; F328-V493 HydrophobicContact CD1-CG2 3.84Å; F328-V493 HydrophobicContact CE1-CG2 3.43Å; F328-V493 VanDerWaalsContact CE1-CG2 3.43Å; F328-V493 HydrophobicContact CZ-CG2 3.87Å
329T95.5Very high97Very high56 Ų5635.2 Ų35.234%0.34420%0.201SC..SBendtrans-77-9.1-179.456.90000113.6F496T329-F496 VanDerWaalsContact CB-O 3.32Å; T329-F496 WeakPolarHBondContact CB-O 3.46Å; T329-F496 WeakPolarHBondContact CG2-O 3.24Å; T329-F496 PolarHBondContact OG1-O 2.46Å
330S96.9Very high96.5Very high9 Ų938.9 Ų38.96%0.06322%0.218CC..SBendtrans-131.1162.8174.967.40000111.3H313 F328 V332 A357 E358 E359H313-S330 PolarHBondContact CD2-O 2.87Å; H313-S330 VanDerWaalsContact CD2-O 3.31Å; F328-S330 PolarHBondContact O-N 3.39Å; S330-V332 PolarHBondContact O-N 3.39Å; S330-A357 VanDerWaalsContact OG-CB 3.32Å; S330-A357 WeakPolarHBondContact OG-CB 3.44Å; S330-E358 PolarHBondContact OG-N 3.39Å; S330-E359 PolarHBondContact OG-N 2.87Å
331R97.7Very high95.9Very high112 Ų11235 Ų3542%0.42320%0.199SC..  trans-61.1129.9-175.5-165.8-169.6-45.910222.1110.2H313 I333 A357 E358H313-R331 PolarHBondContact CD2-N 3.31Å; R331-I333 PolarHBondContact O-N 3.45Å; R331-A357 CarbonylContact O-C 3.57Å; R331-A357 WeakPolarHBondContact O-CA 3.2Å; R331-E358 HydrophobicContact CB-CB 4.4Å; R331-E358 IonicContact CZ-OE1 3.04Å; R331-E358 IonicContact CZ-OE2 2.71Å; R331-E358 IonicContact NH1-OE1 2.76Å; R331-E358 PolarHBondContact NH1-OE1 2.89Å; R331-E358 IonicContact NH1-OE2 3.86Å; R331-E358 PolarHBondContact NH1-OE2 3.12Å; R331-E358 IonicContact NH2-OE1 2.83Å; R331-E358 IonicContact NH2-OE2 3.33Å; R331-E358 PolarHBondContact NH2-OE2 2.81Å; R331-E358 PolarHBondContact O-N 3.41Å
332V98.4Very high95.7Very high9 Ų935.4 Ų35.46%0.05518%0.181CC..EExtended strand (participates in β ladder)trans-64.1120.7168.2176.50000108.6H313 I315 F328 S330 V355H313-V332 HydrophobicContact CB-CG2 4.4Å; I315-V332 HydrophobicContact CD1-CG1 4.02Å; I315-V332 HydrophobicContact CD1-CG2 4.32Å; I315-V332 HydrophobicContact CG1-CG2 4.43Å; F328-V332 HydrophobicContact CD2-CG2 3.6Å; F328-V332 HydrophobicContact CE2-CG2 4.11Å; F328-V332 HydrophobicContact CG-CG2 4.26Å; S330-V332 PolarHBondContact O-N 3.39Å; V332-V355 HydrophobicContact CG1-CG1 4.15Å; V332-V355 HydrophobicContact CG2-CG1 4.27Å
333I98.4Very high95.1Very high37 Ų3736.2 Ų36.219%0.1920%0.195CC..EExtended strand (participates in β ladder)trans-79.3-55.2174-59.7-58.2000108.9P35 S36 R331 L356 E358P35-I333 HydrophobicContact CB-CG1 4.46Å; P35-I333 HydrophobicContact CG-CG1 4.09Å; P35-I333 WeakPolarHBondContact O-CD1 3.48Å; S36-I333 VanDerWaalsContact C-CG2 3.46Å; R331-I333 PolarHBondContact O-N 3.45Å; I333-L356 HydrophobicContact CB-CD2 4.36Å; I333-L356 HydrophobicContact CB-CG 4.26Å; I333-L356 WeakPolarHBondContact CB-O 3.27Å; I333-L356 HydrophobicContact CG2-CD2 4.25Å; I333-L356 PolarHBondContact N-O 2.92Å; I333-E358 HydrophobicContact CD1-CB 4Å; I333-E358 HydrophobicContact CD1-CG 4.34Å; I333-E358 HydrophobicContact CG1-CB 4.34Å
334D98.3Very high94.6Very high43 Ų4337.9 Ų37.923%0.2322%0.215CC..EExtended strand (participates in β ladder)trans-165.4171.1171.5-166.916000109.7L38 K285 L356L38-D334 HydrophobicContact CB-CB 3.84Å; L38-D334 HydrophobicContact CD2-CB 4.42Å; K285-D334 IonicContact NZ-OD1 3.9Å; K285-D334 PolarHBondContact NZ-OD1 2.79Å; K285-D334 IonicContact NZ-OD2 3.92Å; K285-D334 PolarHBondContact NZ-OD2 2.92Å; D334-L356 PolarHBondContact N-O 3.21Å; D334-L356 PolarHBondContact O-N 2.9Å
335F98.7Very high94.2Very high0 Ų037.6 Ų37.60%022%0.216CC..EExtended strand (participates in β ladder)trans-143.7158175.173.8-81.5000112.3K285 L287 I299 Q301 I315 V337 L353 V354 V355K285-F335 HydrophobicContact CB-CE1 4.09Å; K285-F335 HydrophobicContact CB-CZ 4.48Å; K285-F335 HydrophobicContact CD-CD1 4.34Å; K285-F335 HydrophobicContact CD-CE1 3.74Å; K285-F335 HydrophobicContact CD-CZ 4.14Å; K285-F335 HydrophobicContact CG-CE1 3.98Å; K285-F335 HydrophobicContact CG-CZ 4.08Å; K285-F335 PolarHBondContact NZ-O 2.82Å; L287-F335 HydrophobicContact CD1-CE2 3.51Å; L287-F335 HydrophobicContact CD1-CZ 3.51Å; I299-F335 HydrophobicContact CG2-CE2 3.69Å; I299-F335 HydrophobicContact CG2-CZ 4.25Å; Q301-F335 HydrophobicContact CB-CE1 3.83Å; I315-F335 HydrophobicContact CD1-CB 3.69Å; I315-F335 HydrophobicContact CD1-CD1 3.62Å; I315-F335 HydrophobicContact CD1-CD2 4.33Å; I315-F335 HydrophobicContact CD1-CE1 4.33Å; I315-F335 HydrophobicContact CD1-CG 3.62Å; I315-F335 HydrophobicContact CG1-CD1 4.23Å; I315-F335 HydrophobicContact CG1-CE1 4.5Å; I315-F335 HydrophobicContact CG2-CE2 4.5Å; F335-V337 HydrophobicContact CD2-CG2 4.47Å; F335-V337 HydrophobicContact CE2-CG2 4.44Å; F335-L353 HydrophobicContact CB-CD1 4.43Å; F335-L353 HydrophobicContact CD2-CD1 3.61Å; F335-L353 HydrophobicContact CE2-CD1 4.33Å; F335-L353 HydrophobicContact CG-CD1 4.39Å; F335-V354 CarbonylContact C-O 3.57Å; F335-V354 VanDerWaalsContact CA-O 3.26Å; F335-V354 WeakPolarHBondContact CA-O 3.24Å; F335-V354 WeakPolarHBondContact CB-O 3.32Å; F335-V355 HydrophobicContact CB-CB 4.37Å; F335-V355 HydrophobicContact CB-CG1 4.36Å; F335-V355 HydrophobicContact CB-CG2 4.05Å
336T98.6Very high93.9Very high34 Ų3440.8 Ų40.821%0.20924%0.242CC..EExtended strand (participates in β ladder)trans-136.5159.4172.7-168.20000110.8L38 Y40 L338 V354L38-T336 HydrophobicContact CD2-CG2 4.4Å; Y40-T336 HydrophobicContact CG-CG2 4.35Å; T336-L338 HydrophobicContact CG2-CD2 4.21Å; T336-V354 HydrophobicContact CG2-CB 3.97Å; T336-V354 PolarHBondContact N-O 3.06Å; T336-V354 PolarHBondContact O-N 3.39Å
337V98.6Very high93.8Very high12 Ų1244.7 Ų44.77%0.07326%0.259CS..EExtended strand (participates in β ladder)trans-120.5124.1178.6-177.30000108.3L287 L289 I299 F335 P350 A352 L353 L366L287-V337 HydrophobicContact CD2-CB 4.22Å; L287-V337 HydrophobicContact CD2-CG2 3.89Å; L289-V337 HydrophobicContact CD1-CB 3.86Å; L289-V337 HydrophobicContact CD1-CG1 3.52Å; L289-V337 HydrophobicContact CD1-CG2 4.3Å; I299-V337 HydrophobicContact CD1-CG1 4.14Å; I299-V337 HydrophobicContact CD1-CG2 3.63Å; F335-V337 HydrophobicContact CD2-CG2 4.47Å; F335-V337 HydrophobicContact CE2-CG2 4.44Å; V337-P350 HydrophobicContact CG1-CB 3.78Å; V337-P350 HydrophobicContact CG1-CG 4.48Å; V337-A352 CarbonylContact C-O 3.54Å; V337-A352 WeakPolarHBondContact CA-O 3.47Å; V337-L353 HydrophobicContact CG2-CD1 3.9Å; V337-L366 HydrophobicContact CG1-CD1 4.03Å
338L98.2Very high93.7Very high1 Ų144.7 Ų44.71%0.00526%0.259CS..EExtended strand (participates in β ladder)trans-83.7128.6178.6-47.2-170.2000109.1Y40 T336 P350 Y351 A352 V354 P421 I422Y40-L338 HydrophobicContact CD1-CD2 3.76Å; Y40-L338 HydrophobicContact CD2-CD2 4.2Å; Y40-L338 HydrophobicContact CE1-CD2 3.39Å; Y40-L338 HydrophobicContact CE2-CD2 3.88Å; Y40-L338 HydrophobicContact CG-CD2 4.14Å; Y40-L338 VanDerWaalsContact CZ-CD2 3.46Å; T336-L338 HydrophobicContact CG2-CD2 4.21Å; L338-P350 WeakPolarHBondContact O-CA 3.48Å; L338-Y351 HydrophobicContact CB-CD1 4.49Å; L338-Y351 HydrophobicContact CB-CD2 4.23Å; L338-Y351 HydrophobicContact CB-CE1 3.93Å; L338-Y351 HydrophobicContact CB-CE2 3.56Å; L338-Y351 VanDerWaalsContact CB-CZ 3.4Å; L338-Y351 HydrophobicContact CD1-CE2 3.97Å; L338-Y351 HydrophobicContact CG-CE2 4.4Å; L338-Y351 WeakPolarHBondContact O-CD1 3.43Å; L338-Y351 PolarHBondContact O-N 3.32Å; L338-A352 HydrophobicContact CB-CB 4.16Å; L338-A352 HydrophobicContact CD1-CB 4.03Å; L338-A352 HydrophobicContact CG-CB 4.13Å; L338-A352 PolarHBondContact N-O 3.27Å; L338-A352 PolarHBondContact O-N 3.31Å; L338-V354 HydrophobicContact CD1-CG2 3.94Å; L338-V354 HydrophobicContact CD2-CG2 4.2Å; L338-V354 HydrophobicContact CG-CG2 3.9Å; L338-P421 HydrophobicContact CD1-CB 3.7Å; L338-P421 HydrophobicContact CD1-CG 3.73Å; L338-I422 HydrophobicContact CD1-CG1 4.14Å
339T95.9Very high93.6Very high33 Ų3345.3 Ų45.320%0.20226%0.263CS..EExtended strand (participates in β ladder)trans-122.3144.2-175.950.70000109.8L289 A341 D348 P350 Y351L289-T339 HydrophobicContact CD1-CG2 4.36Å; T339-A341 PolarHBondContact O-N 3.45Å; T339-D348 WeakPolarHBondContact CB-O 3.36Å; T339-D348 HydrophobicContact CG2-CB 4.07Å; T339-P350 HydrophobicContact CG2-CG 4.49Å; T339-Y351 WeakPolarHBondContact O-CE1 3.44Å
340E86.4Confident93.7Very high113 Ų11343 Ų4353%0.52825%0.248SC..SBendtrans-70.2-13.8176.4-64.2-172.617700112.1D348 D349 Y351 Q367E340-D348 PolarHBondContact N-O 3.04Å; E340-D349 HydrophobicContact CB-CB 4.45Å; E340-D349 PolarHBondContact N-O 2.57Å; E340-D349 VanDerWaalsContact N-O 3.14Å; E340-Y351 HydrophobicContact CG-CD1 3.63Å; E340-Y351 HydrophobicContact CG-CE1 4.08Å; E340-Q367 PolarHBondContact OE1-NE2 3.18Å; E340-Q367 VanDerWaalsContact OE1-NE2 3.12Å
341A83.4Confident93.8Very high13 Ų1343.6 Ų43.611%0.10725%0.25CC..  trans-79.1121.5-167.700000114.5R240 T339 A345 F347 D348R240-A341 VanDerWaalsContact CZ-CB 3.45Å; T339-A341 PolarHBondContact O-N 3.45Å; A341-A345 HydrophobicContact CB-CB 3.77Å; A341-F347 WeakPolarHBondContact CB-O 3.4Å; A341-D348 WeakPolarHBondContact CB-O 3.32Å
342D85.3Confident93.8Very high95 Ų9538.3 Ų38.351%0.50823%0.23SC..  trans-78.9162.7163.872.9-21.6000110.8R240 A344 A345R240-D342 VanDerWaalsContact NH2-C 3.35Å; R240-D342 PolarHBondContact NH2-O 3.45Å; D342-A344 PolarHBondContact O-N 2.85Å; D342-A345 WeakPolarHBondContact O-CB 3.38Å; D342-A345 PolarHBondContact O-N 2.86Å; D342-A345 VanDerWaalsContact OD1-CB 3.3Å; D342-A345 WeakPolarHBondContact OD1-CB 3.09Å; D342-A345 PolarHBondContact OD1-N 3.14Å
343P81.9Confident93.8Very high116 Ų11637.9 Ų37.975%0.75323%0.227SC*.THydrogen-bonded Turntrans-51.7-25.2-176.5-28.936.1000115.1R199R199-P343 PolarHBondContact NH1-O 3.21Å
344A85.1Confident93.9Very high75 Ų7536.1 Ų36.162%0.6222%0.218SC*.THydrogen-bonded Turntrans-80.1-28.3177.100000114.2R199 D342R199-A344 PolarHBondContact NH1-O 3.09Å; D342-A344 PolarHBondContact O-N 2.85Å
345A90.4Very high93.9Very high19 Ų1934 Ų3416%0.15721%0.207CC..  trans-55.3147.3-176.100000114R199 R240 A341 D342R199-A345 PolarHBondContact NH2-O 2.97Å; R240-A345 WeakPolarHBondContact CD-O 3.29Å; R240-A345 PolarHBondContact NE-O 3.01Å; A341-A345 HydrophobicContact CB-CB 3.77Å; D342-A345 WeakPolarHBondContact O-CB 3.38Å; D342-A345 PolarHBondContact O-N 2.86Å; D342-A345 VanDerWaalsContact OD1-CB 3.3Å; D342-A345 WeakPolarHBondContact OD1-CB 3.09Å; D342-A345 PolarHBondContact OD1-N 3.14Å
346A91.3Very high93.9Very high68 Ų6834 Ų3456%0.56221%0.207SC*.SBendtrans-81.1-31.9-178.300000113.8
347F94.8Very high93.9Very high82 Ų8232.4 Ų32.436%0.3620%0.197SC..  trans-119.4160.5180-58.5-81.6000109.8T290 T291 R292 A341T290-F347 WeakPolarHBondContact OG1-CA 3.46Å; T291-F347 VanDerWaalsContact O-CD1 3.23Å; T291-F347 WeakPolarHBondContact O-CD1 3.04Å; R292-F347 HydrophobicContact CB-CD2 4.29Å; R292-F347 HydrophobicContact CG-CB 4.05Å; R292-F347 HydrophobicContact CG-CD2 3.47Å; R292-F347 VanDerWaalsContact CG-CD2 3.47Å; R292-F347 HydrophobicContact CG-CE2 4.08Å; R292-F347 HydrophobicContact CG-CG 3.85Å; A341-F347 WeakPolarHBondContact CB-O 3.4Å
348D96.1Very high93.9Very high9 Ų933 Ų335%0.04820%0.199CC..  trans-84.5-44.3179.3-59.4-70.3000112R240 L289 T290 T339 E340 A341R240-D348 WeakPolarHBondContact CD-OD1 3.41Å; R240-D348 IonicContact CZ-OD1 3.15Å; R240-D348 IonicContact NE-OD1 3.94Å; R240-D348 IonicContact NH1-OD1 3.78Å; R240-D348 PolarHBondContact NH1-OD1 3.48Å; L289-D348 HydrophobicContact CB-CB 3.98Å; L289-D348 HydrophobicContact CD2-CB 4.27Å; T290-D348 PolarHBondContact N-OD2 3.37Å; T290-D348 WeakPolarHBondContact O-CA 3.24Å; T290-D348 WeakPolarHBondContact O-CB 3.32Å; T290-D348 PolarHBondContact O-N 3.22Å; T290-D348 PolarHBondContact OG1-N 3.37Å; T290-D348 PolarHBondContact OG1-OD2 3.01Å; T339-D348 WeakPolarHBondContact CB-O 3.36Å; T339-D348 HydrophobicContact CG2-CB 4.07Å; E340-D348 PolarHBondContact N-O 3.04Å; A341-D348 WeakPolarHBondContact CB-O 3.32Å
349D96.3Very high93.9Very high15 Ų1535 Ų358%0.0821%0.208CC..  trans4775.4-176.5-56.9-53.5000113.1T290 T291 R292 E340T290-D349 PolarHBondContact O-N 2.79Å; T291-D349 WeakPolarHBondContact CA-OD1 3.26Å; R292-D349 IonicContact CZ-OD2 2.73Å; R292-D349 VanDerWaalsContact CZ-OD2 3.24Å; R292-D349 PolarHBondContact N-OD1 3.34Å; R292-D349 IonicContact NE-OD1 3.66Å; R292-D349 IonicContact NE-OD2 2.7Å; R292-D349 PolarHBondContact NE-OD2 3.27Å; R292-D349 IonicContact NH2-OD2 3.8Å; R292-D349 PolarHBondContact NH2-OD2 2.97Å; E340-D349 HydrophobicContact CB-CB 4.45Å; E340-D349 PolarHBondContact N-O 2.57Å; E340-D349 VanDerWaalsContact N-O 3.14Å
350P97.8Very high94Very high7 Ų733.8 Ų33.85%0.04520%0.2CC..EExtended strand (participates in β ladder)trans-63.3140.1176.5-2135.3000111.8L289 F297 V337 L338 T339 L366L289-P350 HydrophobicContact CB-CG 3.6Å; L289-P350 HydrophobicContact CD1-CB 4.25Å; L289-P350 HydrophobicContact CD1-CG 3.63Å; L289-P350 HydrophobicContact CG-CG 4.25Å; F297-P350 HydrophobicContact CB-CG 4.28Å; F297-P350 HydrophobicContact CD2-CB 4.31Å; F297-P350 HydrophobicContact CD2-CG 3.72Å; F297-P350 HydrophobicContact CE2-CB 4.46Å; F297-P350 HydrophobicContact CE2-CG 4.25Å; F297-P350 HydrophobicContact CG-CG 4.06Å; V337-P350 HydrophobicContact CG1-CB 3.78Å; V337-P350 HydrophobicContact CG1-CG 4.48Å; L338-P350 WeakPolarHBondContact O-CA 3.48Å; T339-P350 HydrophobicContact CG2-CG 4.49Å; P350-L366 HydrophobicContact CB-CD1 3.87Å
351Y97.9Very high94.6Very high23 Ų2328.7 Ų28.79%0.0918%0.177CC..EExtended strand (participates in β ladder)trans-128.4-23.3175.964.3-96.8000114.2L338 T339 E340 L366 M418 P421L338-Y351 HydrophobicContact CB-CD1 4.49Å; L338-Y351 HydrophobicContact CB-CD2 4.23Å; L338-Y351 HydrophobicContact CB-CE1 3.93Å; L338-Y351 HydrophobicContact CB-CE2 3.56Å; L338-Y351 VanDerWaalsContact CB-CZ 3.4Å; L338-Y351 HydrophobicContact CD1-CE2 3.97Å; L338-Y351 HydrophobicContact CG-CE2 4.4Å; L338-Y351 WeakPolarHBondContact O-CD1 3.43Å; L338-Y351 PolarHBondContact O-N 3.32Å; T339-Y351 WeakPolarHBondContact O-CE1 3.44Å; E340-Y351 HydrophobicContact CG-CD1 3.63Å; E340-Y351 HydrophobicContact CG-CE1 4.08Å; Y351-L366 PolarHBondContact O-N 2.99Å; Y351-M418 HydrophobicContact CD2-CE 4.41Å; Y351-M418 HydrophobicContact CD2-SD 4.31Å; Y351-M418 WeakPolarHBondContact O-CE 3.34Å; Y351-P421 HydrophobicContact CD2-CB 4.39Å; Y351-P421 HydrophobicContact CE2-CB 3.56Å
352A98.5Very high95.3Very high0 Ų028.5 Ų28.50%017%0.174CC..EExtended strand (participates in β ladder)trans-144.3139.4175.700000112.7V337 L338 V363 I364 M418 P421V337-A352 CarbonylContact C-O 3.54Å; V337-A352 WeakPolarHBondContact CA-O 3.47Å; L338-A352 HydrophobicContact CB-CB 4.16Å; L338-A352 HydrophobicContact CD1-CB 4.03Å; L338-A352 HydrophobicContact CG-CB 4.13Å; L338-A352 PolarHBondContact N-O 3.27Å; L338-A352 PolarHBondContact O-N 3.31Å; A352-V363 HydrophobicContact CB-CG1 4.35Å; A352-I364 CarbonylContact C-O 3.54Å; A352-I364 VanDerWaalsContact CA-O 3.29Å; A352-I364 WeakPolarHBondContact CA-O 3.25Å; A352-M418 HydrophobicContact CB-SD 4.46Å; A352-P421 HydrophobicContact CB-CG 4.22Å
353L98.8Very high96Very high0 Ų024 Ų240%015%0.15CC..EExtended strand (participates in β ladder)trans-100.9121.2168.8168.566.1000108.7I299 I315 V317 F326 F335 V337 V355 V363 I364 L366I299-L353 HydrophobicContact CG2-CD1 4.48Å; I315-L353 HydrophobicContact CG2-CD2 4.25Å; V317-L353 HydrophobicContact CG2-CD2 3.98Å; F326-L353 HydrophobicContact CD2-CD2 4.22Å; F326-L353 HydrophobicContact CE2-CD2 4.38Å; F335-L353 HydrophobicContact CB-CD1 4.43Å; F335-L353 HydrophobicContact CD2-CD1 3.61Å; F335-L353 HydrophobicContact CE2-CD1 4.33Å; F335-L353 HydrophobicContact CG-CD1 4.39Å; V337-L353 HydrophobicContact CG2-CD1 3.9Å; L353-V355 HydrophobicContact CD1-CG2 4.02Å; L353-V355 HydrophobicContact CD2-CG2 4.15Å; L353-V355 HydrophobicContact CG-CG2 3.79Å; L353-V363 CarbonylContact O-C 3.57Å; L353-V363 WeakPolarHBondContact O-CA 3.39Å; L353-I364 HydrophobicContact CB-CB 4.26Å; L353-I364 PolarHBondContact N-O 3.42Å; L353-I364 PolarHBondContact O-N 2.9Å; L353-L366 HydrophobicContact CB-CD1 4.15Å; L353-L366 HydrophobicContact CB-CD2 4.18Å; L353-L366 HydrophobicContact CB-CG 4.29Å
354V98.9Very high96.8Very high0 Ų018.5 Ų18.50%012%0.115CC..EExtended strand (participates in β ladder)trans-111.6116.5179.8-179.20000108.8L47 F335 T336 L338 L361 V363 I422L47-V354 HydrophobicContact CD1-CG1 4.24Å; F335-V354 CarbonylContact C-O 3.57Å; F335-V354 VanDerWaalsContact CA-O 3.26Å; F335-V354 WeakPolarHBondContact CA-O 3.24Å; F335-V354 WeakPolarHBondContact CB-O 3.32Å; T336-V354 HydrophobicContact CG2-CB 3.97Å; T336-V354 PolarHBondContact N-O 3.06Å; T336-V354 PolarHBondContact O-N 3.39Å; L338-V354 HydrophobicContact CD1-CG2 3.94Å; L338-V354 HydrophobicContact CD2-CG2 4.2Å; L338-V354 HydrophobicContact CG-CG2 3.9Å; V354-L361 HydrophobicContact CG1-CD1 3.86Å; V354-V363 HydrophobicContact CG1-CG2 4.3Å; V354-V363 HydrophobicContact CG2-CG1 4.26Å; V354-V363 HydrophobicContact CG2-CG2 4.2Å; V354-I422 HydrophobicContact CG1-CD1 4.41Å; V354-I422 HydrophobicContact CG2-CD1 4.28Å
355V98.9Very high97.4Very high0 Ų015 Ų150%09%0.085CC..EExtended strand (participates in β ladder)trans-117.3121-175.8-1740000109.7I315 F328 V332 F335 L353 V362I315-V355 HydrophobicContact CD1-CB 4.24Å; I315-V355 HydrophobicContact CD1-CG1 3.6Å; I315-V355 HydrophobicContact CD1-CG2 3.61Å; F328-V355 HydrophobicContact CD1-CG1 4.47Å; F328-V355 HydrophobicContact CE1-CB 4.1Å; F328-V355 HydrophobicContact CE1-CG1 3.92Å; F328-V355 HydrophobicContact CE1-CG2 4.34Å; F328-V355 HydrophobicContact CE2-CG1 4.05Å; F328-V355 HydrophobicContact CZ-CB 3.99Å; F328-V355 HydrophobicContact CZ-CG1 3.72Å; F328-V355 HydrophobicContact CZ-CG2 3.81Å; V332-V355 HydrophobicContact CG1-CG1 4.15Å; V332-V355 HydrophobicContact CG2-CG1 4.27Å; F335-V355 HydrophobicContact CB-CB 4.37Å; F335-V355 HydrophobicContact CB-CG1 4.36Å; F335-V355 HydrophobicContact CB-CG2 4.05Å; L353-V355 HydrophobicContact CD1-CG2 4.02Å; L353-V355 HydrophobicContact CD2-CG2 4.15Å; L353-V355 HydrophobicContact CG-CG2 3.79Å; V355-V362 HydrophobicContact CB-CB 4.47Å; V355-V362 PolarHBondContact N-O 2.87Å; V355-V362 PolarHBondContact O-N 2.89Å
356L98.9Very high97.8Very high0 Ų014.5 Ų14.50%08%0.08CC..EExtended strand (participates in β ladder)trans-94.3106.8169.6-178.665.8000108.6F31 P35 L38 I49 I333 D334 L361F31-L356 HydrophobicContact CE2-CD1 3.7Å; F31-L356 HydrophobicContact CZ-CD1 3.63Å; P35-L356 HydrophobicContact CB-CD1 4.18Å; P35-L356 HydrophobicContact CB-CD2 3.91Å; P35-L356 HydrophobicContact CB-CG 4.19Å; P35-L356 HydrophobicContact CG-CD1 4.36Å; P35-L356 HydrophobicContact CG-CG 4.49Å; L38-L356 HydrophobicContact CB-CB 4.42Å; L38-L356 HydrophobicContact CB-CD2 3.98Å; L38-L356 HydrophobicContact CD1-CB 4.09Å; L38-L356 HydrophobicContact CD1-CD2 4.05Å; L38-L356 HydrophobicContact CD2-CB 4.08Å; L38-L356 HydrophobicContact CG-CB 4.43Å; I49-L356 HydrophobicContact CD1-CD1 4.01Å; I49-L356 HydrophobicContact CG1-CD1 4.48Å; I49-L356 HydrophobicContact CG1-CD2 4.29Å; I49-L356 HydrophobicContact CG2-CD2 4.11Å; I333-L356 HydrophobicContact CB-CD2 4.36Å; I333-L356 HydrophobicContact CB-CG 4.26Å; I333-L356 WeakPolarHBondContact CB-O 3.27Å; I333-L356 HydrophobicContact CG2-CD2 4.25Å; I333-L356 PolarHBondContact N-O 2.92Å; D334-L356 PolarHBondContact N-O 3.21Å; D334-L356 PolarHBondContact O-N 2.9Å; L356-L361 HydrophobicContact CD1-CD1 4.46Å
357A98.6Very high98Very high0 Ų016.6 Ų16.60%08%0.078CC..EExtended strand (participates in β ladder)trans-91.2168.7169.200000110.5F31 S330 R331 E359 E360F31-A357 WeakPolarHBondContact CZ-O 3.42Å; S330-A357 VanDerWaalsContact OG-CB 3.32Å; S330-A357 WeakPolarHBondContact OG-CB 3.44Å; R331-A357 CarbonylContact O-C 3.57Å; R331-A357 WeakPolarHBondContact O-CA 3.2Å; A357-E359 PolarHBondContact O-N 2.71Å; A357-E360 WeakPolarHBondContact CA-O 3.39Å; A357-E360 HydrophobicContact CB-CG 4.25Å; A357-E360 WeakPolarHBondContact CB-O 3.45Å; A357-E360 PolarHBondContact N-O 3.21Å
358E98.3Very high98.1Very high23 Ų2315.5 Ų15.511%0.1078%0.078CC..SBendtrans-63.9-25.8-177.8-171.1165.8-140.300112.1P35 R52 S330 R331 I333P35-E358 VanDerWaalsContact CD-O 3.25Å; P35-E358 WeakPolarHBondContact CD-O 3.32Å; R52-E358 IonicContact CZ-OE1 2.99Å; R52-E358 IonicContact NH2-OE1 2.79Å; R52-E358 PolarHBondContact NH2-OE1 3.46Å; S330-E358 PolarHBondContact OG-N 3.39Å; R331-E358 HydrophobicContact CB-CB 4.4Å; R331-E358 IonicContact CZ-OE1 3.04Å; R331-E358 IonicContact CZ-OE2 2.71Å; R331-E358 IonicContact NH1-OE1 2.76Å; R331-E358 PolarHBondContact NH1-OE1 2.89Å; R331-E358 IonicContact NH1-OE2 3.86Å; R331-E358 PolarHBondContact NH1-OE2 3.12Å; R331-E358 IonicContact NH2-OE1 2.83Å; R331-E358 IonicContact NH2-OE2 3.33Å; R331-E358 PolarHBondContact NH2-OE2 2.81Å; R331-E358 PolarHBondContact O-N 3.41Å; I333-E358 HydrophobicContact CD1-CB 4Å; I333-E358 HydrophobicContact CD1-CG 4.34Å; I333-E358 HydrophobicContact CG1-CB 4.34Å
359E98.1Very high98Very high44 Ų4419.2 Ų19.221%0.20611%0.11CC..SBendtrans-121.4-5.1-174.8-56.6-65.6166.700113.9S330 A357 S381 H383 F496S330-E359 PolarHBondContact OG-N 2.87Å; A357-E359 PolarHBondContact O-N 2.71Å; E359-S381 WeakPolarHBondContact O-CB 3.37Å; E359-S381 PolarHBondContact O-OG 2.81Å; E359-H383 PolarHBondContact O-CE1 2.65Å; E359-H383 IonicContact OE2-CD2 2.95Å; E359-H383 IonicContact OE2-CE1 3.99Å; E359-H383 IonicContact OE2-NE2 3.8Å; E359-H383 PolarHBondContact OE2-NE2 3.49Å; E359-F496 HydrophobicContact CB-CB 4.26Å; E359-F496 HydrophobicContact CB-CD1 3.67Å; E359-F496 HydrophobicContact CB-CD2 3.8Å; E359-F496 HydrophobicContact CB-CE1 3.9Å; E359-F496 HydrophobicContact CB-CE2 4.06Å; E359-F496 HydrophobicContact CB-CG 3.62Å; E359-F496 HydrophobicContact CB-CZ 4.1Å; E359-F496 HydrophobicContact CG-CD1 3.95Å; E359-F496 HydrophobicContact CG-CD2 4.42Å; E359-F496 HydrophobicContact CG-CE1 3.66Å; E359-F496 HydrophobicContact CG-CE2 4.19Å; E359-F496 HydrophobicContact CG-CG 4.33Å; E359-F496 HydrophobicContact CG-CZ 3.8Å
360E98.4Very high97.9Very high7 Ų720.6 Ų20.63%0.03313%0.128CC..  trans-161.5162.2179.561.9-172.8149.100115.2F31 A357 V362 S381 G494 S495 F496F31-E360 VanDerWaalsContact CE2-C 3.43Å; A357-E360 WeakPolarHBondContact CA-O 3.39Å; A357-E360 HydrophobicContact CB-CG 4.25Å; A357-E360 WeakPolarHBondContact CB-O 3.45Å; A357-E360 PolarHBondContact N-O 3.21Å; E360-V362 HydrophobicContact CG-CG2 4.05Å; E360-S381 WeakPolarHBondContact CA-OG 3.31Å; E360-S381 WeakPolarHBondContact CB-OG 3.48Å; E360-G494 WeakPolarHBondContact OE1-CA 3.36Å; E360-G494 WeakPolarHBondContact OE2-CA 3.25Å; E360-S495 PolarHBondContact OE1-N 3Å; E360-S495 PolarHBondContact OE2-N 3.45Å; E360-F496 HydrophobicContact CG-CB 4.34Å; E360-F496 WeakPolarHBondContact OE1-CB 3.26Å; E360-F496 PolarHBondContact OE1-N 3.41Å; E360-F496 PolarHBondContact OE2-N 3.31Å; E360-F496 VanDerWaalsContact OE2-N 3.16Å
361L98.8Very high97.9Very high6 Ų620.7 Ų20.73%0.03113%0.127CC..EExtended strand (participates in β ladder)trans-100.5131.2166.9-175.870.9000108.7F31 L47 V354 L356 V363 L376 L379 W420F31-L361 HydrophobicContact CE2-CB 4.18Å; L47-L361 HydrophobicContact CD2-CD1 4.34Å; L47-L361 HydrophobicContact CD2-CD2 4.25Å; V354-L361 HydrophobicContact CG1-CD1 3.86Å; L356-L361 HydrophobicContact CD1-CD1 4.46Å; L361-V363 HydrophobicContact CG-CG2 4.48Å; L361-L376 HydrophobicContact CB-CD1 4.21Å; L361-L376 HydrophobicContact CD2-CD2 4.11Å; L361-L376 HydrophobicContact CG-CD2 4.46Å; L361-L376 WeakPolarHBondContact O-CD1 3.23Å; L361-L379 HydrophobicContact CD2-CB 4.3Å; L361-L379 HydrophobicContact CD2-CD1 3.98Å; L361-W420 HydrophobicContact CD2-CH2 4.28Å
362V98.8Very high97.9Very high9 Ų920.4 Ų20.46%0.05513%0.128CC..EExtended strand (participates in β ladder)trans-122.9131.6175-176.30000109F328 V355 E360 I364 V493F328-V362 HydrophobicContact CD1-CG2 4.06Å; F328-V362 HydrophobicContact CE1-CB 3.91Å; F328-V362 HydrophobicContact CE1-CG1 4.11Å; F328-V362 HydrophobicContact CE1-CG2 3.92Å; V355-V362 HydrophobicContact CB-CB 4.47Å; V355-V362 PolarHBondContact N-O 2.87Å; V355-V362 PolarHBondContact O-N 2.89Å; E360-V362 HydrophobicContact CG-CG2 4.05Å; V362-I364 HydrophobicContact CG1-CD1 3.79Å; V362-I364 HydrophobicContact CG1-CG1 4.21Å; V362-V493 HydrophobicContact CG1-CB 4.44Å; V362-V493 HydrophobicContact CG1-CG2 4.35Å
363V98.8Very high97.9Very high2 Ų221.8 Ų21.81%0.01214%0.137CC..EExtended strand (participates in β ladder)trans-121.7128.1174.9-176.90000108.5A352 L353 V354 L361 P373 V374 L376 W420A352-V363 HydrophobicContact CB-CG1 4.35Å; L353-V363 CarbonylContact O-C 3.57Å; L353-V363 WeakPolarHBondContact O-CA 3.39Å; V354-V363 HydrophobicContact CG1-CG2 4.3Å; V354-V363 HydrophobicContact CG2-CG1 4.26Å; V354-V363 HydrophobicContact CG2-CG2 4.2Å; L361-V363 HydrophobicContact CG-CG2 4.48Å; V363-P373 CarbonylContact O-C 3.46Å; V363-P373 WeakPolarHBondContact O-CA 3.38Å; V363-V374 HydrophobicContact CB-CB 4.02Å; V363-V374 HydrophobicContact CB-CG2 4.45Å; V363-V374 HydrophobicContact CG1-CB 3.86Å; V363-V374 HydrophobicContact CG1-CG2 3.85Å; V363-V374 PolarHBondContact O-N 2.77Å; V363-L376 HydrophobicContact CG2-CD2 4.04Å; V363-W420 HydrophobicContact CB-CZ3 4.39Å; V363-W420 HydrophobicContact CG2-CH2 3.91Å; V363-W420 HydrophobicContact CG2-CZ3 3.8Å
364I98.8Very high97.9Very high0 Ų022.2 Ų22.20%014%0.14CC..EExtended strand (participates in β ladder)trans-117.2130.8-179-55-61.3000108.9F326 A352 L353 V362 L366 W371 P373 V493F326-I364 HydrophobicContact CE1-CD1 4.38Å; F326-I364 HydrophobicContact CE1-CG1 4.45Å; F326-I364 HydrophobicContact CE1-CG2 4.31Å; F326-I364 HydrophobicContact CE2-CG2 4.39Å; F326-I364 HydrophobicContact CZ-CG1 4.48Å; F326-I364 HydrophobicContact CZ-CG2 3.82Å; A352-I364 CarbonylContact C-O 3.54Å; A352-I364 VanDerWaalsContact CA-O 3.29Å; A352-I364 WeakPolarHBondContact CA-O 3.25Å; L353-I364 HydrophobicContact CB-CB 4.26Å; L353-I364 PolarHBondContact N-O 3.42Å; L353-I364 PolarHBondContact O-N 2.9Å; V362-I364 HydrophobicContact CG1-CD1 3.79Å; V362-I364 HydrophobicContact CG1-CG1 4.21Å; I364-L366 HydrophobicContact CG2-CD2 4.44Å; I364-W371 HydrophobicContact CG2-CB 3.69Å; I364-P373 HydrophobicContact CD1-CB 4.33Å; I364-V493 HydrophobicContact CD1-CG1 4.29Å
365D98.5Very high97.8Very high1 Ų125.8 Ų25.81%0.00516%0.157CC..EExtended strand (participates in β ladder)trans-75.5123.5172.7176.8-6.4000109.9Q367 T368 W371 P372 V374 S416 M418D365-Q367 WeakPolarHBondContact OD1-CA 3.34Å; D365-Q367 WeakPolarHBondContact OD1-CB 3.41Å; D365-Q367 PolarHBondContact OD1-N 3.16Å; D365-T368 PolarHBondContact OD1-N 2.87Å; D365-T368 WeakPolarHBondContact OD2-CB 3.39Å; D365-T368 PolarHBondContact OD2-OG1 3.27Å; D365-W371 VanDerWaalsContact O-CA 3.24Å; D365-W371 WeakPolarHBondContact O-CA 3.27Å; D365-P372 HydrophobicContact CB-CG 4.26Å; D365-P372 WeakPolarHBondContact CB-O 3.5Å; D365-P372 PolarHBondContact N-O 2.91Å; D365-V374 HydrophobicContact CB-CG2 4.15Å; D365-S416 PolarHBondContact OD2-OG 2.97Å; D365-M418 HydrophobicContact CB-CE 4.38Å; D365-M418 HydrophobicContact CB-SD 4.48Å; D365-M418 VanDerWaalsContact OD1-CE 3.23Å; D365-M418 WeakPolarHBondContact OD1-CE 3.41Å
366L98.1Very high97.8Very high8 Ų827.6 Ų27.64%0.04217%0.166CC..SBendtrans-97.3-8.7-179.9-60.7179.4000113.4F297 I299 V317 V337 P350 Y351 L353 I364F297-L366 HydrophobicContact CE1-CB 4.27Å; F297-L366 HydrophobicContact CE1-CD1 4.49Å; F297-L366 HydrophobicContact CE1-CD2 4.48Å; F297-L366 HydrophobicContact CZ-CB 4.36Å; I299-L366 HydrophobicContact CD1-CD1 4.42Å; V317-L366 HydrophobicContact CG1-CD2 4.47Å; V337-L366 HydrophobicContact CG1-CD1 4.03Å; P350-L366 HydrophobicContact CB-CD1 3.87Å; Y351-L366 PolarHBondContact O-N 2.99Å; L353-L366 HydrophobicContact CB-CD1 4.15Å; L353-L366 HydrophobicContact CB-CD2 4.18Å; L353-L366 HydrophobicContact CB-CG 4.29Å; I364-L366 HydrophobicContact CG2-CD2 4.44Å
367Q96.5Very high97.7Very high112 Ų11228.4 Ų28.452%0.52317%0.171SC..SBendtrans-88-41.4178.6-61.9-172.7-28.300111.5E340 D365 M418E340-Q367 PolarHBondContact OE1-NE2 3.18Å; E340-Q367 VanDerWaalsContact OE1-NE2 3.12Å; D365-Q367 WeakPolarHBondContact OD1-CA 3.34Å; D365-Q367 WeakPolarHBondContact OD1-CB 3.41Å; D365-Q367 PolarHBondContact OD1-N 3.16Å; Q367-M418 HydrophobicContact CB-CE 4.34Å; Q367-M418 HydrophobicContact CG-CE 4.14Å
368T96.9Very high97.7Very high59 Ų5929 Ų2936%0.36217%0.173SC..SBendtrans-76.7129.7179.3-570000110.8D365 W371 P372D365-T368 PolarHBondContact OD1-N 2.87Å; D365-T368 WeakPolarHBondContact OD2-CB 3.39Å; D365-T368 PolarHBondContact OD2-OG1 3.27Å; T368-W371 PolarHBondContact O-N 2.85Å; T368-W371 VanDerWaalsContact O-N 3.07Å; T368-P372 HydrophobicContact CG2-CG 3.88Å
369A94.4Very high97.7Very high87 Ų8728.1 Ų28.172%0.71917%0.17SC*.THydrogen-bonded Turntrans-55.9141.1176.600000111.5W371A369-W371 PolarHBondContact O-N 2.9Å
370G93.9Very high97.7Very high44 Ų4426.6 Ų26.645%0.45417%0.165SC..THydrogen-bonded Turntrans792.7-174.100000114.2R491G370-R491 PolarHBondContact O-NH1 3.02Å; G370-R491 PolarHBondContact O-NH2 3.15Å
371W97.8Very high97.6Very high10 Ų1026.9 Ų26.94%0.03817%0.167CC..  trans46.963.5171.9-56.9-31.8000114.2V317 H319 Q322 T324 F326 I364 D365 T368 A369 R491V317-W371 HydrophobicContact CB-CE3 4.42Å; V317-W371 HydrophobicContact CB-CH2 4.04Å; V317-W371 HydrophobicContact CB-CZ3 3.88Å; V317-W371 HydrophobicContact CG1-CH2 3.67Å; V317-W371 HydrophobicContact CG1-CZ2 3.91Å; V317-W371 HydrophobicContact CG1-CZ3 3.97Å; H319-W371 HydrophobicContact CB-CZ2 4.18Å; Q322-W371 HydrophobicContact CB-CH2 4.22Å; T324-W371 WeakPolarHBondContact OG1-CZ3 3.34Å; F326-W371 HydrophobicContact CE2-CE3 4.07Å; F326-W371 HydrophobicContact CZ-CB 3.9Å; F326-W371 HydrophobicContact CZ-CD2 4.36Å; F326-W371 AromaticContact CZ-CE3 3.76Å; F326-W371 HydrophobicContact CZ-CE3 3.76Å; F326-W371 HydrophobicContact CZ-CG 4.47Å; I364-W371 HydrophobicContact CG2-CB 3.69Å; D365-W371 VanDerWaalsContact O-CA 3.24Å; D365-W371 WeakPolarHBondContact O-CA 3.27Å; T368-W371 PolarHBondContact O-N 2.85Å; T368-W371 VanDerWaalsContact O-N 3.07Å; A369-W371 PolarHBondContact O-N 2.9Å; W371-R491 PolarHBondContact O-NH1 2.93Å; W371-R491 PolarHBondContact O-NH2 3.28Å
372P97.9Very high97.6Very high17 Ų1726.6 Ų26.611%0.1117%0.166CC..PPolyproline II helixtrans-70.1152.9-17928.3-32.8000112.1D365 T368D365-P372 HydrophobicContact CB-CG 4.26Å; D365-P372 WeakPolarHBondContact CB-O 3.5Å; D365-P372 PolarHBondContact N-O 2.91Å; T368-P372 HydrophobicContact CG2-CG 3.88Å
373P97.9Very high97.4Very high29 Ų2927 Ų2719%0.18817%0.167CC..BIsolated β-bridgetrans-70.4151.9174.530.3-34.4000111.6V363 I364 F415 S416V363-P373 CarbonylContact O-C 3.46Å; V363-P373 WeakPolarHBondContact O-CA 3.38Å; I364-P373 HydrophobicContact CD1-CB 4.33Å; P373-F415 HydrophobicContact CB-CD1 4.01Å; P373-F415 HydrophobicContact CB-CE1 3.97Å; P373-F415 HydrophobicContact CG-CD1 3.78Å; P373-F415 HydrophobicContact CG-CE1 3.87Å; P373-F415 HydrophobicContact CG-CG 4.26Å; P373-F415 HydrophobicContact CG-CZ 4.43Å; P373-F415 CarbonylContact O-C 3.58Å; P373-F415 WeakPolarHBondContact O-CA 3.24Å; P373-F415 VanDerWaalsContact O-CD1 3.25Å; P373-F415 WeakPolarHBondContact O-CD1 3.43Å; P373-S416 PolarHBondContact O-N 2.61Å
374V98.5Very high97.1Very high8 Ų827.3 Ų27.35%0.04817%0.169CC..PPolyproline II helixtrans-98.9138.2174.1-176.40000109.6V363 D365 W420V363-V374 HydrophobicContact CB-CB 4.02Å; V363-V374 HydrophobicContact CB-CG2 4.45Å; V363-V374 HydrophobicContact CG1-CB 3.86Å; V363-V374 HydrophobicContact CG1-CG2 3.85Å; V363-V374 PolarHBondContact O-N 2.77Å; D365-V374 HydrophobicContact CB-CG2 4.15Å; V374-W420 HydrophobicContact CG1-CE3 4.22Å
375Q96.9Very high96.9Very high76 Ų7627.9 Ų27.936%0.35517%0.173SC..PPolyproline II helixtrans-70.7139.8177.7-66.7-178.128.700111.3F415Q375-F415 HydrophobicContact CB-CD1 4.31Å; Q375-F415 HydrophobicContact CG-CB 3.9Å; Q375-F415 HydrophobicContact CG-CD1 3.4Å; Q375-F415 VanDerWaalsContact CG-CD1 3.4Å; Q375-F415 HydrophobicContact CG-CD2 4.22Å; Q375-F415 HydrophobicContact CG-CE1 3.93Å; Q375-F415 HydrophobicContact CG-CG 3.58Å
376L98.2Very high96.8Very high38 Ų3830 Ų3020%0.19919%0.191CC..PPolyproline II helixtrans-88.8124.1-180-56.8-177.1000111.5L361 V363 Y378 W420L361-L376 HydrophobicContact CB-CD1 4.21Å; L361-L376 HydrophobicContact CD2-CD2 4.11Å; L361-L376 HydrophobicContact CG-CD2 4.46Å; L361-L376 WeakPolarHBondContact O-CD1 3.23Å; V363-L376 HydrophobicContact CG2-CD2 4.04Å; L376-Y378 VanDerWaalsContact C-N 3.32Å; L376-Y378 WeakPolarHBondContact CB-O 3.37Å; L376-W420 HydrophobicContact CD2-CH2 3.8Å; L376-W420 HydrophobicContact CD2-CZ3 3.6Å
377P97.9Very high96.7Very high17 Ų1731.2 Ų31.211%0.1120%0.197CC..SBendtrans-76-20.3173.129.1-33.2000113.5P62 W420P62-P377 HydrophobicContact CG-CB 3.94Å; P62-P377 HydrophobicContact CG-CG 4.26Å; P377-W420 VanDerWaalsContact CD-CD2 3.49Å; P377-W420 VanDerWaalsContact CD-CE3 3.48Å; P377-W420 HydrophobicContact CG-CB 4.32Å; P377-W420 HydrophobicContact CG-CD2 3.65Å; P377-W420 HydrophobicContact CG-CE3 4.18Å; P377-W420 HydrophobicContact CG-CG 3.7Å; P377-W420 HydrophobicContact CG-CZ2 4.48Å
378Y98.4Very high96.7Very high11 Ų1128.3 Ų28.34%0.04319%0.187CC..SBendtrans-154.1-175.6179.549.4-108.8000109.2Y59 G60 P62 L376 A380 W420 I422Y59-Y378 HydrophobicContact CD1-CD2 4.07Å; Y59-Y378 HydrophobicContact CD1-CE2 4.1Å; Y59-Y378 HydrophobicContact CG-CD2 4.49Å; Y59-Y378 HydrophobicContact CG-CE2 4.11Å; G60-Y378 WeakPolarHBondContact O-CE1 3.3Å; G60-Y378 VanDerWaalsContact O-CZ 3.26Å; G60-Y378 PolarHBondContact O-OH 2.76Å; P62-Y378 HydrophobicContact CG-CE1 4.44Å; L376-Y378 VanDerWaalsContact C-N 3.32Å; L376-Y378 WeakPolarHBondContact CB-O 3.37Å; Y378-A380 PolarHBondContact O-N 3.08Å; Y378-A380 VanDerWaalsContact O-N 3.12Å; Y378-W420 AromaticContact CE1-NE1 3.84Å; Y378-W420 AromaticContact CE2-CZ2 3.91Å; Y378-W420 HydrophobicContact CE2-CZ2 3.91Å; Y378-W420 AromaticContact CZ-CE2 3.83Å; Y378-W420 AromaticContact CZ-CZ2 3.75Å; Y378-W420 AromaticContact CZ-NE1 3.53Å; Y378-W420 WeakPolarHBondContact OH-CZ2 3.48Å; Y378-W420 PolarHBondContact OH-NE1 2.92Å; Y378-I422 PolarHBondContact OH-O 3.23Å
379L98.3Very high96.8Very high5 Ų526.6 Ų26.63%0.02618%0.177CC..  trans56.925.4-178.9-74.4171.3000114.5P32 L47 I49 Y59 L361P32-L379 VanDerWaalsContact CD-CD2 3.42Å; P32-L379 HydrophobicContact CG-CD2 4.26Å; L47-L379 HydrophobicContact CD2-CD1 4.36Å; I49-L379 HydrophobicContact CD1-CD1 3.77Å; I49-L379 HydrophobicContact CD1-CD2 4.13Å; Y59-L379 HydrophobicContact CD1-CD1 4.26Å; Y59-L379 HydrophobicContact CD1-CG 4.3Å; Y59-L379 HydrophobicContact CD2-CD1 3.74Å; Y59-L379 HydrophobicContact CD2-CG 4.4Å; Y59-L379 HydrophobicContact CE1-CD1 4.36Å; Y59-L379 HydrophobicContact CE1-CD2 4.08Å; Y59-L379 HydrophobicContact CE1-CG 4.03Å; Y59-L379 HydrophobicContact CE2-CD1 3.82Å; Y59-L379 HydrophobicContact CE2-CD2 3.81Å; Y59-L379 HydrophobicContact CE2-CG 4.12Å; Y59-L379 HydrophobicContact CG-CD1 3.94Å; Y59-L379 HydrophobicContact CG-CG 4.47Å; Y59-L379 WeakPolarHBondContact OH-CD2 3.45Å; L361-L379 HydrophobicContact CD2-CB 4.3Å; L361-L379 HydrophobicContact CD2-CD1 3.98Å
380A97.6Very high97Very high13 Ų1323.9 Ų23.911%0.10715%0.153CC..  trans-67.7135177.500000111.2G30 F31 Y378 L382 W450G30-A380 CarbonylContact C-O 3.52Å; G30-A380 WeakPolarHBondContact CA-O 3.46Å; F31-A380 PolarHBondContact N-O 3.2Å; Y378-A380 PolarHBondContact O-N 3.08Å; Y378-A380 VanDerWaalsContact O-N 3.12Å; A380-L382 HydrophobicContact CB-CD2 4.38Å; A380-L382 PolarHBondContact O-N 2.87Å; A380-W450 HydrophobicContact CB-CH2 3.87Å; A380-W450 HydrophobicContact CB-CZ3 3.53Å
381S97.4Very high97.2Very high12 Ų1223.9 Ų23.98%0.08414%0.141CC..  trans-74.189.9172.8-64.20000110.8E359 E360 H383 C384E359-S381 WeakPolarHBondContact O-CB 3.37Å; E359-S381 PolarHBondContact O-OG 2.81Å; E360-S381 WeakPolarHBondContact CA-OG 3.31Å; E360-S381 WeakPolarHBondContact CB-OG 3.48Å; S381-H383 PolarHBondContact O-N 2.86Å; S381-H383 VanDerWaalsContact O-N 3.11Å; S381-C384 PolarHBondContact O-N 3.13Å; S381-C384 VanDerWaalsContact O-N 3.16Å; S381-C384 PolarHBondContact O-SG 3.1Å
382L97.1Very high97.3Very high1 Ų124.3 Ų24.31%0.00514%0.144CC..THydrogen-bonded Turntrans-61.3-21.7-179.2-51.7-176.7000112.3A380 I387 H442 W450 L457 S916 F918A380-L382 HydrophobicContact CB-CD2 4.38Å; A380-L382 PolarHBondContact O-N 2.87Å; L382-I387 HydrophobicContact CB-CD1 3.87Å; L382-I387 WeakPolarHBondContact O-CG1 3.39Å; L382-H442 PolarHBondContact O-CE1 2.74Å; L382-W450 HydrophobicContact CD2-CD2 4.11Å; L382-W450 HydrophobicContact CD2-CE3 4.02Å; L382-W450 HydrophobicContact CD2-CH2 3.42Å; L382-W450 VanDerWaalsContact CD2-CH2 3.42Å; L382-W450 HydrophobicContact CD2-CZ2 3.48Å; L382-W450 VanDerWaalsContact CD2-CZ2 3.48Å; L382-W450 HydrophobicContact CD2-CZ3 3.69Å; L382-L457 HydrophobicContact CD1-CD2 3.99Å; L382-L457 HydrophobicContact CD2-CD2 3.95Å; L382-S916 WeakPolarHBondContact CG-O 3.21Å; L382-F918 HydrophobicContact CD1-CD2 3.49Å; L382-F918 VanDerWaalsContact CD1-CD2 3.49Å; L382-F918 HydrophobicContact CD1-CE2 3.92Å
383H95.8Very high97.3Very high17 Ų1724 Ų248%0.07914%0.142CC..THydrogen-bonded Turntrans-99.616.4-178.869-54.9000114.2E359 S381 S385 F496 P915 S916E359-H383 PolarHBondContact O-CE1 2.65Å; E359-H383 IonicContact OE2-CD2 2.95Å; E359-H383 IonicContact OE2-CE1 3.99Å; E359-H383 IonicContact OE2-NE2 3.8Å; E359-H383 PolarHBondContact OE2-NE2 3.49Å; S381-H383 PolarHBondContact O-N 2.86Å; S381-H383 VanDerWaalsContact O-N 3.11Å; H383-S385 CarbonylContact C-O 3.45Å; H383-S385 WeakPolarHBondContact CA-O 3.23Å; H383-S385 CarbonylContact O-C 3.56Å; H383-S385 PolarHBondContact O-N 2.8Å; H383-F496 AromaticContact CD2-CD2 3.91Å; H383-F496 AromaticContact CD2-CE2 3.53Å; H383-F496 AromaticContact NE2-CD2 3.81Å; H383-F496 AromaticContact NE2-CE2 3.69Å; H383-P915 WeakPolarHBondContact CB-O 3.33Å; H383-S916 WeakPolarHBondContact CE1-CB 3.46Å; H383-S916 WeakPolarHBondContact ND1-CB 3.1Å
384C92.3Very high97.3Very high8 Ų822.9 Ų22.95%0.05413%0.134CC..SBendtrans-49.9-31173.347.70000113.2S381 R448 S495 D497S381-C384 PolarHBondContact O-N 3.13Å; S381-C384 VanDerWaalsContact O-N 3.16Å; S381-C384 PolarHBondContact O-SG 3.1Å; C384-R448 PolarHBondContact SG-NE 3.24Å; C384-R448 VanDerWaalsContact SG-NE 3.35Å; C384-R448 PolarHBondContact SG-NH2 2.85Å; C384-S495 VanDerWaalsContact CB-O 3.28Å; C384-S495 WeakPolarHBondContact CB-O 3.49Å; C384-D497 PolarHBondContact O-N 3.23Å
385S95.3Very high97.3Very high12 Ų1225.8 Ų25.88%0.08415%0.149CC..SBendtrans-126148.4149.8177.40000108.3H383 I387 H442 D444H383-S385 CarbonylContact C-O 3.45Å; H383-S385 WeakPolarHBondContact CA-O 3.23Å; H383-S385 CarbonylContact O-C 3.56Å; H383-S385 PolarHBondContact O-N 2.8Å; S385-I387 PolarHBondContact O-N 3.08Å; S385-H442 PolarHBondContact O-ND1 3.21Å; S385-D444 VanDerWaalsContact CB-CG 3.41Å; S385-D444 VanDerWaalsContact CB-OD2 3.26Å; S385-D444 WeakPolarHBondContact CB-OD2 3.16Å; S385-D444 WeakPolarHBondContact OG-CB 3.33Å; S385-D444 PolarHBondContact OG-N 3.33Å; S385-D444 PolarHBondContact OG-OD1 2.84Å
386A94.8Very high97.4Very high45 Ų4522.1 Ų22.137%0.37213%0.132SC..  trans-59.1128.6-173.600000112.3T388 H442 E443A386-T388 PolarHBondContact O-N 3.26Å; A386-H442 CarbonylContact O-C 3.46Å; A386-H442 VanDerWaalsContact O-CA 3.24Å; A386-H442 WeakPolarHBondContact O-CA 3.35Å; A386-E443 HydrophobicContact CB-CB 4.18Å; A386-E443 WeakPolarHBondContact CB-OE2 3.48Å; A386-E443 PolarHBondContact O-N 3.24Å
387I97.1Very high97.4Very high35 Ų3522.4 Ų22.418%0.17914%0.136CC..EExtended strand (participates in β ladder)trans-71.5125.1179.4-58.7170.2000109.9L382 S385 L912 F918L382-I387 HydrophobicContact CB-CD1 3.87Å; L382-I387 WeakPolarHBondContact O-CG1 3.39Å; S385-I387 PolarHBondContact O-N 3.08Å; I387-L912 HydrophobicContact CB-CD1 4.48Å; I387-L912 HydrophobicContact CD1-CD1 4.21Å; I387-L912 HydrophobicContact CD1-CD2 4.13Å; I387-F918 HydrophobicContact CD1-CE2 4.17Å; I387-F918 HydrophobicContact CD1-CZ 4.45Å
388T97.1Very high97.4Very high51 Ų5125.8 Ų25.831%0.31315%0.153SC..EExtended strand (participates in β ladder)trans-108.2-32-17948.60000112.7A386 G441 H442 E443 I507A386-T388 PolarHBondContact O-N 3.26Å; T388-G441 PolarHBondContact N-O 3.18Å; T388-G441 VanDerWaalsContact OG1-C 3.26Å; T388-G441 PolarHBondContact OG1-O 3.1Å; T388-H442 PolarHBondContact OG1-N 2.9Å; T388-E443 HydrophobicContact CG2-CB 4.19Å; T388-I507 VanDerWaalsContact CB-O 3.23Å; T388-I507 WeakPolarHBondContact CB-O 3.49Å; T388-I507 PolarHBondContact OG1-O 2.64Å
389C98.1Very high97.4Very high23 Ų2333 Ų3316%0.15518%0.184CC..EExtended strand (participates in β ladder)trans-154166.9173.868.90000112.5G441 I507 Q508C389-G441 PolarHBondContact N-O 3.33Å; C389-G441 PolarHBondContact O-N 2.69Å; C389-I507 PolarHBondContact SG-O 3.02Å; C389-Q508 WeakPolarHBondContact CB-O 3.49Å; C389-Q508 VanDerWaalsContact SG-C 3.56Å
390S98.6Very high97.4Very high30 Ų3033.1 Ų33.121%0.2119%0.185CC..EExtended strand (participates in β ladder)trans-139.1151.5174.659.90000111.7L439S390-L439 CarbonylContact C-O 3.37Å; S390-L439 VanDerWaalsContact CA-O 3.24Å; S390-L439 WeakPolarHBondContact CA-O 3.46Å
391H98.8Very high97.5Very high44 Ų4433.7 Ų33.720%0.20419%0.185CC..EExtended strand (participates in β ladder)trans-143.6125.4177.3-17778.1000109.8V393 L439 I510H391-V393 VanDerWaalsContact CD2-CG2 3.5Å; H391-V393 WeakPolarHBondContact CD2-CG2 3.47Å; H391-L439 HydrophobicContact CB-CB 4.38Å; H391-L439 PolarHBondContact N-O 2.86Å; H391-L439 WeakPolarHBondContact O-CB 3.25Å; H391-L439 PolarHBondContact O-N 3.42Å; H391-I510 HydrophobicContact CB-CB 3.91Å; H391-I510 HydrophobicContact CB-CG2 4.14Å; H391-I510 PolarHBondContact ND1-O 3.23Å
392H98.8Very high97.5Very high19 Ų1938.3 Ų38.39%0.08821%0.205CC..EExtended strand (participates in β ladder)trans-105.6137.7-179.4-173.9-79.1000110.7S394 D436 L437 L438 V902 F910H392-S394 PolarHBondContact CE1-OG 3.36Å; H392-S394 PolarHBondContact ND1-OG 2.92Å; H392-D436 IonicContact CE1-OD2 3.31Å; H392-D436 IonicContact NE2-OD2 2.75Å; H392-L437 CarbonylContact C-O 3.59Å; H392-L437 WeakPolarHBondContact CA-O 3.4Å; H392-L438 HydrophobicContact CB-CD1 4.48Å; H392-V902 HydrophobicContact CB-CG2 4.22Å; H392-F910 AromaticContact CD2-CE2 3.57Å; H392-F910 AromaticContact NE2-CE2 3.83Å
393V98.8Very high97.6Very high11 Ų1141.1 Ų41.17%0.06722%0.215CC..EExtended strand (participates in β ladder)trans-130.2117.2176.9-170.30000109.4H391 I396 L437 L512 K514H391-V393 VanDerWaalsContact CD2-CG2 3.5Å; H391-V393 WeakPolarHBondContact CD2-CG2 3.47Å; V393-I396 HydrophobicContact CB-CD1 3.86Å; V393-I396 HydrophobicContact CG1-CD1 3.48Å; V393-I396 VanDerWaalsContact CG1-CD1 3.48Å; V393-L437 PolarHBondContact N-O 2.97Å; V393-L437 PolarHBondContact O-N 2.87Å; V393-L512 HydrophobicContact CG2-CB 4.24Å; V393-L512 HydrophobicContact CG2-CD2 4.42Å; V393-K514 HydrophobicContact CG1-CB 3.98Å; V393-K514 HydrophobicContact CG1-CD 3.92Å; V393-K514 HydrophobicContact CG1-CG 4.33Å
394S98.4Very high97.7Very high5 Ų540.3 Ų40.34%0.03521%0.212CC..  trans-93.1150.9-178-65.60000112.8H392 D436 K514H392-S394 PolarHBondContact CE1-OG 3.36Å; H392-S394 PolarHBondContact ND1-OG 2.92Å; S394-D436 WeakPolarHBondContact CA-OD1 3.38Å; S394-K514 PolarHBondContact O-NZ 2.79Å
395N98Very high98Very high68 Ų6842.1 Ų42.136%0.36422%0.22SC..SBendtrans55.268.4175.1-172.426.1000112.7Q434 R435 D436 K514 Y906N395-Q434 HydrophobicContact CB-CG 3.89Å; N395-R435 CarbonylContact C-O 3.59Å; N395-R435 VanDerWaalsContact CA-O 3.32Å; N395-R435 WeakPolarHBondContact CA-O 3.46Å; N395-R435 PolarHBondContact N-O 3.18Å; N395-R435 VanDerWaalsContact N-O 3.1Å; N395-D436 PolarHBondContact N-OD1 3.06Å; N395-K514 PolarHBondContact O-NZ 3.47Å; N395-Y906 HydrophobicContact CB-CE2 4.43Å
396I98.7Very high98.2Very high0 Ų043.8 Ų43.80%024%0.235CC..  trans-74.5131.2178.6-54.6-57.6000110.8V393 L398 L400 W401 R435 L437 K514V393-I396 HydrophobicContact CB-CD1 3.86Å; V393-I396 HydrophobicContact CG1-CD1 3.48Å; V393-I396 VanDerWaalsContact CG1-CD1 3.48Å; I396-L398 PolarHBondContact O-N 2.81Å; I396-L400 HydrophobicContact CG2-CB 4.2Å; I396-L400 HydrophobicContact CG2-CD2 4.22Å; I396-L400 HydrophobicContact CG2-CG 4.27Å; I396-W401 HydrophobicContact CB-CE3 4.16Å; I396-W401 HydrophobicContact CG1-CE3 4.35Å; I396-W401 HydrophobicContact CG2-CB 4.07Å; I396-W401 HydrophobicContact CG2-CE3 4.21Å; I396-R435 HydrophobicContact CB-CB 4.23Å; I396-R435 PolarHBondContact N-O 3.17Å; I396-R435 PolarHBondContact O-NE 2.82Å; I396-R435 VanDerWaalsContact O-NE 3.07Å; I396-R435 PolarHBondContact O-NH2 2.89Å; I396-L437 HydrophobicContact CD1-CB 4.32Å; I396-L437 HydrophobicContact CD1-CD1 3.85Å; I396-L437 HydrophobicContact CD1-CG 4.19Å; I396-L437 HydrophobicContact CG1-CB 4.3Å; I396-L437 HydrophobicContact CG1-CD1 3.84Å; I396-L437 HydrophobicContact CG1-CG 3.83Å; I396-L437 HydrophobicContact CG2-CD1 4.47Å; I396-K514 HydrophobicContact CD1-CB 3.99Å; I396-K514 HydrophobicContact CD1-CD 4.42Å
397P98.4Very high98.3Very high44 Ų4441.8 Ų41.829%0.28622%0.219SC..  trans-56.7136.1171.9-26.136.4000111.5K399 L400 W401 K514P397-K399 VanDerWaalsContact C-N 3.27Å; P397-K399 PolarHBondContact O-N 3.07Å; P397-L400 PolarHBondContact O-N 2.8Å; P397-W401 PolarHBondContact O-N 3.17Å; P397-K514 WeakPolarHBondContact CD-O 3.3Å; P397-K514 WeakPolarHBondContact CG-O 3.5Å
398L98Very high98.4Very high88 Ų8840.2 Ų40.246%0.46121%0.211SC..Hα-helixtrans-55.5-42.8-175-178.762.4000112.3I396 L400 W401 E402I396-L398 PolarHBondContact O-N 2.81Å; L398-L400 VanDerWaalsContact C-N 3.33Å; L398-L400 PolarHBondContact O-N 2.81Å; L398-W401 WeakPolarHBondContact O-CB 3.33Å; L398-W401 PolarHBondContact O-N 2.85Å; L398-E402 HydrophobicContact CD1-CG 4.16Å; L398-E402 HydrophobicContact CG-CG 4.4Å; L398-E402 WeakPolarHBondContact O-CG 3.46Å; L398-E402 PolarHBondContact O-N 3.36Å
399K98Very high98.4Very high161 Ų16141.2 Ų41.270%0.722%0.22SC*.Hα-helixtrans-58.7-41.6177.2-173.5179.1179.8-177.40112.8P397 R403P397-K399 VanDerWaalsContact C-N 3.27Å; P397-K399 PolarHBondContact O-N 3.07Å; K399-R403 VanDerWaalsContact O-CD 3.29Å; K399-R403 WeakPolarHBondContact O-CD 3.32Å; K399-R403 WeakPolarHBondContact O-CG 3.42Å; K399-R403 PolarHBondContact O-N 3.15Å
400L98.6Very high98.2Very high9 Ų945.2 Ų45.25%0.04724%0.236CC..Hα-helixtrans-70.1-41.3177.7179.161.8000110.9I396 P397 L398 R403 I404 K514 L533I396-L400 HydrophobicContact CG2-CB 4.2Å; I396-L400 HydrophobicContact CG2-CD2 4.22Å; I396-L400 HydrophobicContact CG2-CG 4.27Å; P397-L400 PolarHBondContact O-N 2.8Å; L398-L400 VanDerWaalsContact C-N 3.33Å; L398-L400 PolarHBondContact O-N 2.81Å; L400-R403 PolarHBondContact O-N 3.26Å; L400-I404 HydrophobicContact CD1-CD1 4.25Å; L400-I404 HydrophobicContact CD1-CG1 4.4Å; L400-I404 HydrophobicContact CG-CD1 4.03Å; L400-I404 WeakPolarHBondContact O-CG1 3.41Å; L400-I404 PolarHBondContact O-N 3.1Å; L400-I404 VanDerWaalsContact O-N 3.08Å; L400-K514 HydrophobicContact CD2-CB 4.2Å; L400-K514 WeakPolarHBondContact CD2-O 3.45Å; L400-L533 HydrophobicContact CD1-CD2 3.35Å
401W98.7Very high98Very high24 Ų2445.2 Ų45.29%0.09123%0.233CC..Hα-helixtrans-57.2-50.6178.3-178.9-97.7000112.5I396 P397 L398 R403 I404 I405 R435 L437 D451 L460I396-W401 HydrophobicContact CB-CE3 4.16Å; I396-W401 HydrophobicContact CG1-CE3 4.35Å; I396-W401 HydrophobicContact CG2-CB 4.07Å; I396-W401 HydrophobicContact CG2-CE3 4.21Å; P397-W401 PolarHBondContact O-N 3.17Å; L398-W401 WeakPolarHBondContact O-CB 3.33Å; L398-W401 PolarHBondContact O-N 2.85Å; W401-R403 VanDerWaalsContact C-N 3.33Å; W401-R403 PolarHBondContact O-N 3.32Å; W401-I404 PolarHBondContact O-N 3.46Å; W401-I405 HydrophobicContact CG-CD1 4.43Å; W401-I405 HydrophobicContact CZ2-CD1 4.41Å; W401-I405 VanDerWaalsContact NE1-CD1 3.26Å; W401-I405 WeakPolarHBondContact O-CG1 3.17Å; W401-I405 PolarHBondContact O-N 3.17Å; W401-I405 VanDerWaalsContact O-N 3.11Å; W401-R435 HydrophobicContact CD2-CB 4.08Å; W401-R435 HydrophobicContact CD2-CG 4.03Å; W401-R435 HydrophobicContact CE3-CB 3.87Å; W401-R435 HydrophobicContact CE3-CG 4.33Å; W401-R435 HydrophobicContact CG-CG 4.36Å; W401-R435 HydrophobicContact CH2-CB 4.41Å; W401-R435 HydrophobicContact CZ2-CG 4.42Å; W401-R435 HydrophobicContact CZ3-CB 4.03Å; W401-L437 HydrophobicContact CE3-CD2 4.29Å; W401-L437 HydrophobicContact CE3-CG 4.3Å; W401-L437 HydrophobicContact CH2-CD2 4.48Å; W401-L437 HydrophobicContact CZ3-CD2 3.69Å; W401-L437 HydrophobicContact CZ3-CG 3.87Å; W401-D451 HydrophobicContact CH2-CB 3.9Å; W401-D451 VanDerWaalsContact CH2-CG 3.46Å; W401-D451 WeakPolarHBondContact CH2-OD1 3.36Å; W401-D451 HydrophobicContact CZ2-CB 4.34Å; W401-L460 HydrophobicContact CE3-CD1 4.4Å; W401-L460 HydrophobicContact CH2-CD1 3.62Å; W401-L460 HydrophobicContact CZ2-CD1 3.9Å; W401-L460 HydrophobicContact CZ3-CD1 3.9Å
402E98.6Very high97.7Very high110 Ų11044.3 Ų44.351%0.51423%0.23SC..Hα-helixtrans-61.6-40.5179.4-71.4170.9169.300112.1L398 I405 A406L398-E402 HydrophobicContact CD1-CG 4.16Å; L398-E402 HydrophobicContact CG-CG 4.4Å; L398-E402 WeakPolarHBondContact O-CG 3.46Å; L398-E402 PolarHBondContact O-N 3.36Å; E402-I405 PolarHBondContact O-N 3.36Å; E402-A406 WeakPolarHBondContact O-CB 3.46Å; E402-A406 PolarHBondContact O-N 3.11Å
403R98.6Very high97.4Very high59 Ų5947.5 Ų47.522%0.22326%0.259CS..Hα-helixtrans-65.5-38.3178-67.5168.870.5-148.7-4.2112.6K399 L400 W401 A406 A407 L533 D535K399-R403 VanDerWaalsContact O-CD 3.29Å; K399-R403 WeakPolarHBondContact O-CD 3.32Å; K399-R403 WeakPolarHBondContact O-CG 3.42Å; K399-R403 PolarHBondContact O-N 3.15Å; L400-R403 PolarHBondContact O-N 3.26Å; W401-R403 VanDerWaalsContact C-N 3.33Å; W401-R403 PolarHBondContact O-N 3.32Å; R403-A406 PolarHBondContact O-N 2.82Å; R403-A407 PolarHBondContact O-N 2.89Å; R403-L533 HydrophobicContact CB-CD2 3.69Å; R403-L533 PolarHBondContact NH2-O 2.74Å; R403-D535 IonicContact CZ-OD1 2.69Å; R403-D535 IonicContact CZ-OD2 2.81Å; R403-D535 IonicContact NE-OD1 3.29Å; R403-D535 PolarHBondContact NE-OD1 2.79Å; R403-D535 IonicContact NE-OD2 3.46Å; R403-D535 PolarHBondContact NE-OD2 2.83Å; R403-D535 IonicContact NH2-OD1 3.36Å; R403-D535 PolarHBondContact NH2-OD1 2.89Å; R403-D535 VanDerWaalsContact NH2-OD1 3.07Å; R403-D535 IonicContact NH2-OD2 3.25Å
404I98.8Very high97Very high1 Ų152.7 Ų52.71%0.00528%0.283CS..Hα-helixtrans-64-45.1174.5-67.8169.9000110.4L400 W401 A406 A407 G408 L437 F449 L460 L533 F577L400-I404 HydrophobicContact CD1-CD1 4.25Å; L400-I404 HydrophobicContact CD1-CG1 4.4Å; L400-I404 HydrophobicContact CG-CD1 4.03Å; L400-I404 WeakPolarHBondContact O-CG1 3.41Å; L400-I404 PolarHBondContact O-N 3.1Å; L400-I404 VanDerWaalsContact O-N 3.08Å; W401-I404 PolarHBondContact O-N 3.46Å; I404-A406 VanDerWaalsContact C-N 3.35Å; I404-A407 PolarHBondContact O-N 2.85Å; I404-G408 PolarHBondContact O-N 2.91Å; I404-L437 HydrophobicContact CD1-CD1 3.8Å; I404-F449 HydrophobicContact CD1-CD1 4.22Å; I404-F449 HydrophobicContact CD1-CE1 4.39Å; I404-F449 HydrophobicContact CG2-CB 4.37Å; I404-F449 HydrophobicContact CG2-CD1 4.2Å; I404-L460 HydrophobicContact CG2-CB 4.23Å; I404-L533 HydrophobicContact CG1-CD2 4.14Å; I404-F577 HydrophobicContact CD1-CE2 4.47Å; I404-F577 HydrophobicContact CD1-CZ 4.48Å; I404-F577 HydrophobicContact CG1-CE2 4.18Å; I404-F577 HydrophobicContact CG1-CZ 4.48Å
405I98.6Very high96.8Very high45 Ų4554.8 Ų54.823%0.23129%0.291CS..Hα-helixtrans-63.7-41.6177.7-66.6177.4000111.3W401 E402 G408 S409 L460W401-I405 HydrophobicContact CG-CD1 4.43Å; W401-I405 HydrophobicContact CZ2-CD1 4.41Å; W401-I405 VanDerWaalsContact NE1-CD1 3.26Å; W401-I405 WeakPolarHBondContact O-CG1 3.17Å; W401-I405 PolarHBondContact O-N 3.17Å; W401-I405 VanDerWaalsContact O-N 3.11Å; E402-I405 PolarHBondContact O-N 3.36Å; I405-G408 PolarHBondContact O-N 3.22Å; I405-S409 PolarHBondContact O-N 3.01Å; I405-S409 PolarHBondContact O-OG 3.47Å; I405-L460 HydrophobicContact CD1-CD2 4.47Å; I405-L460 HydrophobicContact CG1-CD1 4.31Å; I405-L460 HydrophobicContact CG1-CD2 4.16Å
406A98.4Very high96.8Very high47 Ų4752.3 Ų52.339%0.38828%0.279SS..Hα-helixtrans-61.5-47.4178.700000111.7E402 R403 I404 G408 S409 Q410E402-A406 WeakPolarHBondContact O-CB 3.46Å; E402-A406 PolarHBondContact O-N 3.11Å; R403-A406 PolarHBondContact O-N 2.82Å; I404-A406 VanDerWaalsContact C-N 3.35Å; A406-G408 VanDerWaalsContact C-N 3.3Å; A406-G408 PolarHBondContact O-N 3.11Å; A406-S409 PolarHBondContact O-N 3.03Å; A406-Q410 WeakPolarHBondContact O-CG 3.25Å; A406-Q410 PolarHBondContact O-N 3.2Å; A406-Q410 VanDerWaalsContact O-N 3.1Å
407A98.3Very high96.7Very high4 Ų458.8 Ų58.83%0.03332%0.319CS..Hα-helixtrans-59.8-41175.100000111.9R403 I404 Q410 Q411 Y461R403-A407 PolarHBondContact O-N 2.89Å; I404-A407 PolarHBondContact O-N 2.85Å; A407-Q410 PolarHBondContact O-N 3.49Å; A407-Q411 PolarHBondContact O-N 3.07Å; A407-Q411 VanDerWaalsContact O-N 3.11Å; A407-Y461 HydrophobicContact CB-CD2 4.04Å; A407-Y461 HydrophobicContact CB-CE2 4.17Å
408G97.7Very high96.6Very high1 Ų158.5 Ų58.51%0.0131%0.314CS..Hα-helixtrans-63.4-41.8175.100000114.4I404 I405 A406 Q410 Q411 N412 L460I404-G408 PolarHBondContact O-N 2.91Å; I405-G408 PolarHBondContact O-N 3.22Å; A406-G408 VanDerWaalsContact C-N 3.3Å; A406-G408 PolarHBondContact O-N 3.11Å; G408-Q410 VanDerWaalsContact C-N 3.31Å; G408-Q410 PolarHBondContact O-N 3.43Å; G408-Q411 PolarHBondContact O-N 2.95Å; G408-N412 WeakPolarHBondContact O-CB 3.4Å; G408-N412 VanDerWaalsContact O-CG 3.28Å; G408-N412 PolarHBondContact O-N 2.9Å; G408-N412 PolarHBondContact O-ND2 2.97Å; G408-L460 VanDerWaalsContact CA-O 3.25Å; G408-L460 WeakPolarHBondContact CA-O 3.4Å
409S96.9Very high96.6Very high72 Ų7262.5 Ų62.550%0.50333%0.33SS..Hα-helixtrans-64.3-37.5178-63.20000111.7I405 A406 N412 A413I405-S409 PolarHBondContact O-N 3.01Å; I405-S409 PolarHBondContact O-OG 3.47Å; A406-S409 PolarHBondContact O-N 3.03Å; S409-N412 PolarHBondContact O-N 3.06Å; S409-A413 PolarHBondContact O-N 3.1Å
410Q95.1Very high96.6Very high107 Ų10756.5 Ų56.550%0.530%0.303SS..Hα-helixtrans-66.7-41.7174.8-69.6173.3-3.700112.2A406 A407 G408 N412 A413A406-Q410 WeakPolarHBondContact O-CG 3.25Å; A406-Q410 PolarHBondContact O-N 3.2Å; A406-Q410 VanDerWaalsContact O-N 3.1Å; A407-Q410 PolarHBondContact O-N 3.49Å; G408-Q410 VanDerWaalsContact C-N 3.31Å; G408-Q410 PolarHBondContact O-N 3.43Å; Q410-N412 PolarHBondContact O-N 3.18Å; Q410-A413 PolarHBondContact O-N 2.96Å
411Q93.3Very high96.5Very high30 Ų3056.6 Ų56.614%0.1430%0.304CS..Hα-helixtrans-63.1-31.3175.1-177.5175.949.200112.4A407 G408 H414 K462 E574A407-Q411 PolarHBondContact O-N 3.07Å; A407-Q411 VanDerWaalsContact O-N 3.11Å; G408-Q411 PolarHBondContact O-N 2.95Å; Q411-H414 PolarHBondContact O-CE1 2.87Å; Q411-H414 PolarHBondContact O-ND1 2.6Å; Q411-K462 PolarHBondContact NE2-O 2.63Å; Q411-K462 PolarHBondContact OE1-O 3.07Å; Q411-E574 PolarHBondContact NE2-OE1 3.12Å
412N93.8Very high96.5Very high26 Ų2655.4 Ų55.414%0.13930%0.3CS..THydrogen-bonded Turntrans-9720.3-175.2-64-24.5000114.1G408 S409 Q410 H414 F415G408-N412 WeakPolarHBondContact O-CB 3.4Å; G408-N412 VanDerWaalsContact O-CG 3.28Å; G408-N412 PolarHBondContact O-N 2.9Å; G408-N412 PolarHBondContact O-ND2 2.97Å; S409-N412 PolarHBondContact O-N 3.06Å; Q410-N412 PolarHBondContact O-N 3.18Å; N412-H414 PolarHBondContact O-N 2.72Å; N412-F415 HydrophobicContact CB-CD2 3.76Å; N412-F415 HydrophobicContact CB-CE2 4.26Å; N412-F415 WeakPolarHBondContact O-CB 3.35Å; N412-F415 PolarHBondContact O-N 2.93Å
413A91.3Very high96.5Very high85 Ų8553.5 Ų53.570%0.70229%0.293SS*.THydrogen-bonded Turntrans-62.2-15.3-178.200000115.1S409 Q410S409-A413 PolarHBondContact O-N 3.1Å; Q410-A413 PolarHBondContact O-N 2.96Å
414H91.1Very high96.4Very high121 Ų12150.9 Ų50.956%0.5629%0.285SS*.THydrogen-bonded Turntrans-84.7-8.3176.360.6-81.4000113.7Q411 N412Q411-H414 PolarHBondContact O-CE1 2.87Å; Q411-H414 PolarHBondContact O-ND1 2.6Å; N412-H414 PolarHBondContact O-N 2.72Å
415F94.6Very high96.3Very high49 Ų4952.2 Ų52.222%0.21530%0.299CS..SBendtrans-77.8159.4173.4-78.4-99.1000111.3P373 Q375 N412P373-F415 HydrophobicContact CB-CD1 4.01Å; P373-F415 HydrophobicContact CB-CE1 3.97Å; P373-F415 HydrophobicContact CG-CD1 3.78Å; P373-F415 HydrophobicContact CG-CE1 3.87Å; P373-F415 HydrophobicContact CG-CG 4.26Å; P373-F415 HydrophobicContact CG-CZ 4.43Å; P373-F415 CarbonylContact O-C 3.58Å; P373-F415 WeakPolarHBondContact O-CA 3.24Å; P373-F415 VanDerWaalsContact O-CD1 3.25Å; P373-F415 WeakPolarHBondContact O-CD1 3.43Å; Q375-F415 HydrophobicContact CB-CD1 4.31Å; Q375-F415 HydrophobicContact CG-CB 3.9Å; Q375-F415 HydrophobicContact CG-CD1 3.4Å; Q375-F415 VanDerWaalsContact CG-CD1 3.4Å; Q375-F415 HydrophobicContact CG-CD2 4.22Å; Q375-F415 HydrophobicContact CG-CE1 3.93Å; Q375-F415 HydrophobicContact CG-CG 3.58Å; N412-F415 HydrophobicContact CB-CD2 3.76Å; N412-F415 HydrophobicContact CB-CE2 4.26Å; N412-F415 WeakPolarHBondContact O-CB 3.35Å; N412-F415 PolarHBondContact O-N 2.93Å
416S97.4Very high96.3Very high15 Ų1554.2 Ų54.211%0.10531%0.313CS..  trans-61.3148.5172.3-179.80000111.6D365 P373 M418D365-S416 PolarHBondContact OD2-OG 2.97Å; P373-S416 PolarHBondContact O-N 2.61Å; S416-M418 VanDerWaalsContact C-N 3.34Å; S416-M418 WeakPolarHBondContact OG-CB 3.34Å; S416-M418 PolarHBondContact OG-N 2.97Å
417T96.4Very high96.2Very high137 Ų13753.8 Ų53.884%0.8431%0.307SS*.  trans-89.1-1.1169.354.90000113E419T417-E419 PolarHBondContact O-N 2.83Å
418M97.1Very high96.2Very high37 Ų3756.5 Ų56.518%0.18232%0.321CS..PPolyproline II helixtrans-57.6132.6173.7178.2177.7-75.400110.5Y351 A352 D365 Q367 S416Y351-M418 HydrophobicContact CD2-CE 4.41Å; Y351-M418 HydrophobicContact CD2-SD 4.31Å; Y351-M418 WeakPolarHBondContact O-CE 3.34Å; A352-M418 HydrophobicContact CB-SD 4.46Å; D365-M418 HydrophobicContact CB-CE 4.38Å; D365-M418 HydrophobicContact CB-SD 4.48Å; D365-M418 VanDerWaalsContact OD1-CE 3.23Å; D365-M418 WeakPolarHBondContact OD1-CE 3.41Å; Q367-M418 HydrophobicContact CB-CE 4.34Å; Q367-M418 HydrophobicContact CG-CE 4.14Å; S416-M418 VanDerWaalsContact C-N 3.34Å; S416-M418 WeakPolarHBondContact OG-CB 3.34Å; S416-M418 PolarHBondContact OG-N 2.97Å
419E97.1Very high96.1Very high173 Ų17358.9 Ų58.981%0.80834%0.335SS*.PPolyproline II helixtrans-65.4151.8171.3-66.3-166165.100110.8T417 P421T417-E419 PolarHBondContact O-N 2.83Å; E419-P421 VanDerWaalsContact O-CD 3.29Å; E419-P421 WeakPolarHBondContact O-CD 3.19Å; E419-P421 VanDerWaalsContact O-N 3.1Å
420W98Very high96Very high35 Ų3560.9 Ų60.913%0.13335%0.347CS..PPolyproline II helixtrans-57.2118.2-178.4176.5-107.5000111.4L361 V363 V374 L376 P377 Y378 I422L361-W420 HydrophobicContact CD2-CH2 4.28Å; V363-W420 HydrophobicContact CB-CZ3 4.39Å; V363-W420 HydrophobicContact CG2-CH2 3.91Å; V363-W420 HydrophobicContact CG2-CZ3 3.8Å; V374-W420 HydrophobicContact CG1-CE3 4.22Å; L376-W420 HydrophobicContact CD2-CH2 3.8Å; L376-W420 HydrophobicContact CD2-CZ3 3.6Å; P377-W420 VanDerWaalsContact CD-CD2 3.49Å; P377-W420 VanDerWaalsContact CD-CE3 3.48Å; P377-W420 HydrophobicContact CG-CB 4.32Å; P377-W420 HydrophobicContact CG-CD2 3.65Å; P377-W420 HydrophobicContact CG-CE3 4.18Å; P377-W420 HydrophobicContact CG-CG 3.7Å; P377-W420 HydrophobicContact CG-CZ2 4.48Å; Y378-W420 AromaticContact CE1-NE1 3.84Å; Y378-W420 AromaticContact CE2-CZ2 3.91Å; Y378-W420 HydrophobicContact CE2-CZ2 3.91Å; Y378-W420 AromaticContact CZ-CE2 3.83Å; Y378-W420 AromaticContact CZ-CZ2 3.75Å; Y378-W420 AromaticContact CZ-NE1 3.53Å; Y378-W420 WeakPolarHBondContact OH-CZ2 3.48Å; Y378-W420 PolarHBondContact OH-NE1 2.92Å; W420-I422 VanDerWaalsContact CD1-O 3.27Å; W420-I422 HydrophobicContact CH2-CD1 4.11Å; W420-I422 HydrophobicContact CZ2-CB 3.84Å; W420-I422 HydrophobicContact CZ2-CD1 3.74Å; W420-I422 HydrophobicContact CZ2-CG1 3.96Å; W420-I422 PolarHBondContact NE1-O 3.38Å; W420-I422 PolarHBondContact O-N 2.97Å
421P97.6Very high95.9Very high10 Ų1060 Ų607%0.06536%0.358CS..SBendtrans-82.2-14.8-167.328.4-34.5000115.1L338 Y351 A352 E419 D423L338-P421 HydrophobicContact CD1-CB 3.7Å; L338-P421 HydrophobicContact CD1-CG 3.73Å; Y351-P421 HydrophobicContact CD2-CB 4.39Å; Y351-P421 HydrophobicContact CE2-CB 3.56Å; A352-P421 HydrophobicContact CB-CG 4.22Å; E419-P421 VanDerWaalsContact O-CD 3.29Å; E419-P421 WeakPolarHBondContact O-CD 3.19Å; E419-P421 VanDerWaalsContact O-N 3.1Å; P421-D423 VanDerWaalsContact C-N 3.3Å; P421-D423 PolarHBondContact O-N 3.13Å
422I98.3Very high96Very high0 Ų061.5 Ų61.50%037%0.37CS..  trans-95.168.1-179.1-49.1178.4000107.5Y40 R45 L47 G60 A61 L338 V354 Y378 W420Y40-I422 HydrophobicContact CE2-CG1 4.48Å; Y40-I422 HydrophobicContact CE2-CG2 4.38Å; R45-I422 VanDerWaalsContact O-CG2 3.31Å; R45-I422 WeakPolarHBondContact O-CG2 3.37Å; L47-I422 HydrophobicContact CB-CD1 4.15Å; L47-I422 HydrophobicContact CB-CG2 3.93Å; L47-I422 HydrophobicContact CD1-CD1 4.12Å; L47-I422 HydrophobicContact CD2-CD1 4.03Å; L47-I422 HydrophobicContact CG-CD1 4.34Å; G60-I422 CarbonylContact C-O 3.55Å; G60-I422 VanDerWaalsContact O-O 3.1Å; A61-I422 PolarHBondContact N-O 2.85Å; L338-I422 HydrophobicContact CD1-CG1 4.14Å; V354-I422 HydrophobicContact CG1-CD1 4.41Å; V354-I422 HydrophobicContact CG2-CD1 4.28Å; Y378-I422 PolarHBondContact OH-O 3.23Å; W420-I422 VanDerWaalsContact CD1-O 3.27Å; W420-I422 HydrophobicContact CH2-CD1 4.11Å; W420-I422 HydrophobicContact CZ2-CB 3.84Å; W420-I422 HydrophobicContact CZ2-CD1 3.74Å; W420-I422 HydrophobicContact CZ2-CG1 3.96Å; W420-I422 PolarHBondContact NE1-O 3.38Å; W420-I422 PolarHBondContact O-N 2.97Å
423D97.6Very high96Very high69 Ų6965.8 Ų65.837%0.36940%0.399SS..  trans-103.723-169.666-11.5000113.5R45 P421R45-D423 WeakPolarHBondContact CD-OD1 3.48Å; R45-D423 IonicContact CZ-OD1 3.71Å; R45-D423 IonicContact NE-OD1 3.77Å; R45-D423 IonicContact NH1-OD1 2.66Å; R45-D423 PolarHBondContact NH1-OD1 2.88Å; R45-D423 IonicContact NH1-OD2 3.69Å; R45-D423 PolarHBondContact NH1-OD2 3.14Å; R45-D423 VanDerWaalsContact NH1-OD2 3.17Å; P421-D423 VanDerWaalsContact C-N 3.3Å; P421-D423 PolarHBondContact O-N 3.13Å
424G97.3Very high96.2Very high5 Ų562.9 Ų62.95%0.05237%0.371CS..  trans-62.8147.1-178.500000115.4L44 R45 G60 A61L44-G424 WeakPolarHBondContact O-CA 3.38Å; R45-G424 WeakPolarHBondContact O-CA 3.34Å; R45-G424 PolarHBondContact O-N 2.83Å; R45-G424 VanDerWaalsContact O-N 3.08Å; G60-G424 CarbonylContact C-O 3.59Å; G60-G424 WeakPolarHBondContact CA-O 3.49Å; A61-G424 PolarHBondContact N-O 2.89Å
425G97.1Very high96.6Very high29 Ų2960.4 Ų60.430%0.29936%0.357SS..SBendtrans77.7-170.8176.100000115L934G425-L934 CarbonylContact C-O 3.49Å; G425-L934 WeakPolarHBondContact CA-O 3.45Å
426T97.8Very high96.8Very high86 Ų8658.2 Ų58.253%0.52835%0.347SS..EExtended strand (participates in β ladder)trans-141.7121-178.3-58.40000110.6C933 L934T426-C933 CarbonylContact O-C 3.55Å; T426-C933 VanDerWaalsContact O-CA 3.23Å; T426-C933 WeakPolarHBondContact O-CA 3.27Å; T426-C933 WeakPolarHBondContact O-CB 3.32Å; T426-L934 PolarHBondContact N-O 2.96Å; T426-L934 PolarHBondContact O-N 2.86Å
427S97.3Very high96.9Very high38 Ų3857.5 Ų57.527%0.26634%0.342SS..EExtended strand (participates in β ladder)trans-69.2131.4171.3-176.30000110.1T429S427-T429 PolarHBondContact OG-N 3.02Å; S427-T429 PolarHBondContact OG-OG1 2.94Å
428L97.4Very high97Very high62 Ų6251 Ų5133%0.32530%0.302SS..  trans-99.2-1.3176.1-56.5176.8000112G107 A108 R932 L934G107-L428 VanDerWaalsContact O-CD1 3.23Å; G107-L428 WeakPolarHBondContact O-CD1 3.46Å; A108-L428 HydrophobicContact CB-CD1 4.05Å; L428-R932 WeakPolarHBondContact CA-O 3.48Å; L428-R932 HydrophobicContact CB-CG 4.31Å; L428-R932 WeakPolarHBondContact CB-O 3.33Å; L428-R932 HydrophobicContact CD1-CG 4.34Å; L428-R932 PolarHBondContact N-O 2.99Å; L428-L934 HydrophobicContact CD1-CB 4.2Å; L428-L934 HydrophobicContact CD2-CB 4.2Å; L428-L934 HydrophobicContact CG-CB 4.29Å
429T94.6Very high97.1Very high51 Ų5149.2 Ų49.231%0.31329%0.294SS..SBendtrans-83.6138.3177.458.30000109.9S427 R932S427-T429 PolarHBondContact OG-N 3.02Å; S427-T429 PolarHBondContact OG-OG1 2.94Å; T429-R932 HydrophobicContact CG2-CB 3.84Å
430P95.4Very high97.2Very high114 Ų11441 Ų4174%0.7426%0.255SS*.PPolyproline II helixtrans-67.8160.2171.730.5-34.7000110.2
431A93.6Very high97.2Very high88 Ų8839.3 Ų39.373%0.72725%0.249SC*.PPolyproline II helixtrans-55.9140.3170.900000110.5
432P95.9Very high97.2Very high61 Ų6138.8 Ų38.840%0.39625%0.246SC..PPolyproline II helixtrans-56.5126.1179.8-26.635.1000111.6Q434P432-Q434 PolarHBondContact O-N 3.42Å
433P93Very high97.1Very high117 Ų11741.5 Ų41.576%0.7626%0.258SS*.SBendtrans-72.1-20.8-179.528.7-35000112.6
434Q96.7Very high96.9Very high24 Ų2440.6 Ų40.611%0.11225%0.253CS..SBendtrans-117.7138.4179.3-172.8179.2-67.900109.8N395 P432 D436 S453 W927N395-Q434 HydrophobicContact CB-CG 3.89Å; P432-Q434 PolarHBondContact O-N 3.42Å; Q434-D436 WeakPolarHBondContact CG-OD1 3.48Å; Q434-D436 VanDerWaalsContact NE2-CG 3.35Å; Q434-D436 PolarHBondContact NE2-OD1 2.92Å; Q434-D436 PolarHBondContact NE2-OD2 3.42Å; Q434-S453 WeakPolarHBondContact O-CB 3.34Å; Q434-W927 HydrophobicContact CB-CH2 3.7Å; Q434-W927 HydrophobicContact CB-CZ3 4.34Å; Q434-W927 HydrophobicContact CG-CH2 4.27Å; Q434-W927 VanDerWaalsContact OE1-CZ2 3.32Å
435R98.6Very high96.9Very high68 Ų6840.3 Ų40.326%0.25725%0.251SS..  trans-93.5120.3174.2-68.9164.5-66.5-78.5-6.1109.8N395 I396 W401 S453N395-R435 CarbonylContact C-O 3.59Å; N395-R435 VanDerWaalsContact CA-O 3.32Å; N395-R435 WeakPolarHBondContact CA-O 3.46Å; N395-R435 PolarHBondContact N-O 3.18Å; N395-R435 VanDerWaalsContact N-O 3.1Å; I396-R435 HydrophobicContact CB-CB 4.23Å; I396-R435 PolarHBondContact N-O 3.17Å; I396-R435 PolarHBondContact O-NE 2.82Å; I396-R435 VanDerWaalsContact O-NE 3.07Å; I396-R435 PolarHBondContact O-NH2 2.89Å; W401-R435 HydrophobicContact CD2-CB 4.08Å; W401-R435 HydrophobicContact CD2-CG 4.03Å; W401-R435 HydrophobicContact CE3-CB 3.87Å; W401-R435 HydrophobicContact CE3-CG 4.33Å; W401-R435 HydrophobicContact CG-CG 4.36Å; W401-R435 HydrophobicContact CH2-CB 4.41Å; W401-R435 HydrophobicContact CZ2-CG 4.42Å; W401-R435 HydrophobicContact CZ3-CB 4.03Å; R435-S453 WeakPolarHBondContact CA-OG 3.12Å
436D98.8Very high96.9Very high3 Ų339.3 Ų39.32%0.01624%0.239CC..  trans-122.1136.8-178.7-77-0000110.7H392 S394 N395 Q434 A452 S453H392-D436 IonicContact CE1-OD2 3.31Å; H392-D436 IonicContact NE2-OD2 2.75Å; S394-D436 WeakPolarHBondContact CA-OD1 3.38Å; N395-D436 PolarHBondContact N-OD1 3.06Å; Q434-D436 WeakPolarHBondContact CG-OD1 3.48Å; Q434-D436 VanDerWaalsContact NE2-CG 3.35Å; Q434-D436 PolarHBondContact NE2-OD1 2.92Å; Q434-D436 PolarHBondContact NE2-OD2 3.42Å; D436-A452 HydrophobicContact CB-CB 4.45Å; D436-A452 PolarHBondContact O-N 3.39Å; D436-S453 PolarHBondContact N-OG 3.42Å
437L98.8Very high97Very high0 Ų035.2 Ų35.20%021%0.214CC..EExtended strand (participates in β ladder)trans-108.1133.2175.3-78.4172.7000110.6H392 V393 I396 W401 I404 L439 F449 W450 L460 L512H392-L437 CarbonylContact C-O 3.59Å; H392-L437 WeakPolarHBondContact CA-O 3.4Å; V393-L437 PolarHBondContact N-O 2.97Å; V393-L437 PolarHBondContact O-N 2.87Å; I396-L437 HydrophobicContact CD1-CB 4.32Å; I396-L437 HydrophobicContact CD1-CD1 3.85Å; I396-L437 HydrophobicContact CD1-CG 4.19Å; I396-L437 HydrophobicContact CG1-CB 4.3Å; I396-L437 HydrophobicContact CG1-CD1 3.84Å; I396-L437 HydrophobicContact CG1-CG 3.83Å; I396-L437 HydrophobicContact CG2-CD1 4.47Å; W401-L437 HydrophobicContact CE3-CD2 4.29Å; W401-L437 HydrophobicContact CE3-CG 4.3Å; W401-L437 HydrophobicContact CH2-CD2 4.48Å; W401-L437 HydrophobicContact CZ3-CD2 3.69Å; W401-L437 HydrophobicContact CZ3-CG 3.87Å; I404-L437 HydrophobicContact CD1-CD1 3.8Å; L437-L439 HydrophobicContact CB-CD2 4.49Å; L437-F449 HydrophobicContact CD1-CD1 4.41Å; L437-W450 WeakPolarHBondContact CA-O 3.41Å; L437-W450 WeakPolarHBondContact CD2-O 3.3Å; L437-L460 HydrophobicContact CD2-CD1 3.84Å; L437-L512 HydrophobicContact CD1-CD2 4.01Å
438L98.9Very high97Very high0 Ų034.3 Ų34.30%020%0.204CC..EExtended strand (participates in β ladder)trans-107.1123.3160.2177.663.7000108.2H392 T440 W450 A452 L457 V902 F918H392-L438 HydrophobicContact CB-CD1 4.48Å; L438-T440 HydrophobicContact CG-CG2 4.42Å; L438-W450 HydrophobicContact CB-CB 4.28Å; L438-W450 PolarHBondContact N-O 3.02Å; L438-W450 WeakPolarHBondContact O-CB 3.48Å; L438-W450 VanDerWaalsContact O-CD1 3.22Å; L438-W450 PolarHBondContact O-N 3.28Å; L438-A452 HydrophobicContact CB-CB 3.77Å; L438-L457 HydrophobicContact CD2-CD1 4.36Å; L438-L457 HydrophobicContact CD2-CD2 4.36Å; L438-V902 HydrophobicContact CD1-CG1 4.25Å; L438-F918 HydrophobicContact CD2-CD2 4.27Å; L438-F918 HydrophobicContact CD2-CE2 4.17Å
439L98.9Very high97.1Very high0 Ų031.3 Ų31.30%019%0.189CC..EExtended strand (participates in β ladder)trans-102130.5173.3-50.7-177.9000108.8S390 H391 L437 V447 R448 F449 I510 L512 L519S390-L439 CarbonylContact C-O 3.37Å; S390-L439 VanDerWaalsContact CA-O 3.24Å; S390-L439 WeakPolarHBondContact CA-O 3.46Å; H391-L439 HydrophobicContact CB-CB 4.38Å; H391-L439 PolarHBondContact N-O 2.86Å; H391-L439 WeakPolarHBondContact O-CB 3.25Å; H391-L439 PolarHBondContact O-N 3.42Å; L437-L439 HydrophobicContact CB-CD2 4.49Å; L439-V447 HydrophobicContact CB-CG1 4.39Å; L439-R448 WeakPolarHBondContact CA-O 3.32Å; L439-F449 HydrophobicContact CD1-CE1 4.31Å; L439-F449 HydrophobicContact CD1-CZ 4.49Å; L439-F449 HydrophobicContact CD2-CB 4.05Å; L439-F449 HydrophobicContact CD2-CD1 3.19Å; L439-F449 HydrophobicContact CD2-CD2 4.02Å; L439-F449 HydrophobicContact CD2-CE1 3.47Å; L439-F449 VanDerWaalsContact CD2-CE1 3.47Å; L439-F449 HydrophobicContact CD2-CE2 4.25Å; L439-F449 HydrophobicContact CD2-CG 3.48Å; L439-F449 VanDerWaalsContact CD2-CG 3.48Å; L439-F449 HydrophobicContact CD2-CZ 3.99Å; L439-I510 HydrophobicContact CB-CD1 4.23Å; L439-I510 HydrophobicContact CB-CG2 4.21Å; L439-I510 HydrophobicContact CD1-CG2 3.58Å; L439-L512 HydrophobicContact CD1-CB 3.77Å; L439-L512 HydrophobicContact CD1-CD2 4.02Å; L439-L519 HydrophobicContact CD1-CD1 4.42Å
440T98.9Very high97.3Very high0 Ų029.1 Ų29.10%018%0.175CC..EExtended strand (participates in β ladder)trans-115.8128.9173.8570000109.9L438 H442 V447 R448 W450 F918L438-T440 HydrophobicContact CG-CG2 4.42Å; T440-H442 PolarHBondContact O-CD2 2.85Å; T440-H442 PolarHBondContact O-NE2 3.25Å; T440-H442 PolarHBondContact OG1-CE1 2.84Å; T440-H442 PolarHBondContact OG1-NE2 3.05Å; T440-V447 CarbonylContact O-C 3.57Å; T440-V447 VanDerWaalsContact O-CA 3.28Å; T440-V447 WeakPolarHBondContact O-CA 3.45Å; T440-R448 PolarHBondContact N-O 3.31Å; T440-R448 PolarHBondContact O-N 3.06Å; T440-W450 PolarHBondContact OG1-NE1 3.01Å; T440-F918 HydrophobicContact CG2-CE2 4.22Å
441G98.6Very high97.5Very high0 Ų025.1 Ų25.10%015%0.147CC..EExtended strand (participates in β ladder)trans-95.9143.5171.300000110.1T388 C389T388-G441 PolarHBondContact N-O 3.18Å; T388-G441 VanDerWaalsContact OG1-C 3.26Å; T388-G441 PolarHBondContact OG1-O 3.1Å; C389-G441 PolarHBondContact N-O 3.33Å; C389-G441 PolarHBondContact O-N 2.69Å
442H98.3Very high97.7Very high0 Ų021 Ų210%011%0.113CC..EExtended strand (participates in β ladder)trans-127.4165-172.4-57.3-99.5000112.7L382 S385 A386 T388 T440 D444 G445 T446 R448 G506 I507L382-H442 PolarHBondContact O-CE1 2.74Å; S385-H442 PolarHBondContact O-ND1 3.21Å; A386-H442 CarbonylContact O-C 3.46Å; A386-H442 VanDerWaalsContact O-CA 3.24Å; A386-H442 WeakPolarHBondContact O-CA 3.35Å; T388-H442 PolarHBondContact OG1-N 2.9Å; T440-H442 PolarHBondContact O-CD2 2.85Å; T440-H442 PolarHBondContact O-NE2 3.25Å; T440-H442 PolarHBondContact OG1-CE1 2.84Å; T440-H442 PolarHBondContact OG1-NE2 3.05Å; H442-D444 VanDerWaalsContact C-N 3.33Å; H442-D444 WeakPolarHBondContact CB-OD1 3.24Å; H442-D444 PolarHBondContact O-N 2.92Å; H442-G445 PolarHBondContact O-N 2.87Å; H442-T446 WeakPolarHBondContact CB-OG1 3.45Å; H442-T446 PolarHBondContact CD2-O 2.91Å; H442-T446 PolarHBondContact N-O 3.31Å; H442-R448 PolarHBondContact CD2-NH1 3.46Å; H442-R448 PolarHBondContact CE1-NH1 2.88Å; H442-R448 PolarHBondContact ND1-NH1 3.08Å; H442-R448 PolarHBondContact NE2-NH1 3.13Å; H442-G506 WeakPolarHBondContact O-CA 3.47Å; H442-I507 PolarHBondContact O-N 3.42Å
443E95.5Very high97.8Very high56 Ų5618.6 Ų18.626%0.26210%0.098SC..THydrogen-bonded Turntrans-64.5-33.3-177.4-172.7170.9-177.500113.4A386 T388 G445 S500 G506A386-E443 HydrophobicContact CB-CB 4.18Å; A386-E443 WeakPolarHBondContact CB-OE2 3.48Å; A386-E443 PolarHBondContact O-N 3.24Å; T388-E443 HydrophobicContact CG2-CB 4.19Å; E443-G445 PolarHBondContact O-N 3.25Å; E443-S500 WeakPolarHBondContact OE1-CB 3.31Å; E443-S500 PolarHBondContact OE1-OG 2.95Å; E443-G506 VanDerWaalsContact O-CA 3.23Å; E443-G506 WeakPolarHBondContact O-CA 3.41Å; E443-G506 PolarHBondContact O-N 2.69Å
444D93.4Very high98Very high50 Ų5013.6 Ų13.627%0.2677%0.068SC..THydrogen-bonded Turntrans-75.61.8177.167-4.5000114.3S385 H442 T446S385-D444 VanDerWaalsContact CB-CG 3.41Å; S385-D444 VanDerWaalsContact CB-OD2 3.26Å; S385-D444 WeakPolarHBondContact CB-OD2 3.16Å; S385-D444 WeakPolarHBondContact OG-CB 3.33Å; S385-D444 PolarHBondContact OG-N 3.33Å; S385-D444 PolarHBondContact OG-OD1 2.84Å; H442-D444 VanDerWaalsContact C-N 3.33Å; H442-D444 WeakPolarHBondContact CB-OD1 3.24Å; H442-D444 PolarHBondContact O-N 2.92Å; D444-T446 VanDerWaalsContact CG-OG1 3.3Å; D444-T446 VanDerWaalsContact OD1-CB 3.28Å; D444-T446 WeakPolarHBondContact OD1-CB 3.29Å; D444-T446 WeakPolarHBondContact OD1-CG2 3.16Å; D444-T446 PolarHBondContact OD1-N 3.33Å; D444-T446 PolarHBondContact OD1-OG1 3.04Å; D444-T446 WeakPolarHBondContact OD2-CG2 3.43Å; D444-T446 PolarHBondContact OD2-OG1 3.32Å
445G96.6Very high98.1Very high0 Ų013.1 Ų13.10%07%0.066CC..SBendtrans8015.2-175.700000114.3H442 E443 T465 L505H442-G445 PolarHBondContact O-N 2.87Å; E443-G445 PolarHBondContact O-N 3.25Å; G445-T465 WeakPolarHBondContact O-CB 3.44Å; G445-T465 WeakPolarHBondContact O-CG2 3.09Å; G445-T465 PolarHBondContact O-N 3.48Å; G445-T465 PolarHBondContact O-OG1 2.8Å; G445-L505 VanDerWaalsContact CA-O 3.3Å; G445-L505 WeakPolarHBondContact CA-O 3.06Å
446T98.4Very high98.1Very high8 Ų811 Ų115%0.0496%0.062CC..EExtended strand (participates in β ladder)trans-86.9151.117259.80000112.3H442 D444 R448 K462 L463H442-T446 WeakPolarHBondContact CB-OG1 3.45Å; H442-T446 PolarHBondContact CD2-O 2.91Å; H442-T446 PolarHBondContact N-O 3.31Å; D444-T446 VanDerWaalsContact CG-OG1 3.3Å; D444-T446 VanDerWaalsContact OD1-CB 3.28Å; D444-T446 WeakPolarHBondContact OD1-CB 3.29Å; D444-T446 WeakPolarHBondContact OD1-CG2 3.16Å; D444-T446 PolarHBondContact OD1-N 3.33Å; D444-T446 PolarHBondContact OD1-OG1 3.04Å; D444-T446 WeakPolarHBondContact OD2-CG2 3.43Å; D444-T446 PolarHBondContact OD2-OG1 3.32Å; T446-R448 PolarHBondContact OG1-NH1 2.95Å; T446-K462 HydrophobicContact CG2-CD 4.36Å; T446-L463 CarbonylContact C-O 3.49Å; T446-L463 WeakPolarHBondContact CA-O 3.25Å; T446-L463 WeakPolarHBondContact CB-O 3.38Å
447V98.9Very high98.1Very high0 Ų011.3 Ų11.30%06%0.063CC..EExtended strand (participates in β ladder)trans-124.5120.8167.2-179.60000109L439 T440 F449 L463 I507 I510 V521L439-V447 HydrophobicContact CB-CG1 4.39Å; T440-V447 CarbonylContact O-C 3.57Å; T440-V447 VanDerWaalsContact O-CA 3.28Å; T440-V447 WeakPolarHBondContact O-CA 3.45Å; V447-F449 HydrophobicContact CG1-CD2 4.43Å; V447-F449 HydrophobicContact CG1-CE2 3.96Å; V447-L463 HydrophobicContact CB-CB 4.23Å; V447-L463 HydrophobicContact CB-CD2 4.33Å; V447-L463 PolarHBondContact N-O 3.14Å; V447-L463 PolarHBondContact O-N 3.31Å; V447-I507 HydrophobicContact CG2-CB 4.5Å; V447-I507 HydrophobicContact CG2-CD1 4.35Å; V447-I507 HydrophobicContact CG2-CG1 3.89Å; V447-I507 HydrophobicContact CG2-CG2 4.08Å; V447-I510 HydrophobicContact CG1-CD1 3.81Å; V447-I510 HydrophobicContact CG2-CD1 4.17Å; V447-I510 HydrophobicContact CG2-CG1 4.43Å; V447-V521 HydrophobicContact CG2-CG1 4.05Å
448R98.9Very high98Very high18 Ų1815.8 Ų15.87%0.0688%0.08CC..EExtended strand (participates in β ladder)trans-104.2137.5-179.5-68.4178.6-178.1714.6110.7C384 L439 T440 H442 T446 W450 L459 K462C384-R448 PolarHBondContact SG-NE 3.24Å; C384-R448 VanDerWaalsContact SG-NE 3.35Å; C384-R448 PolarHBondContact SG-NH2 2.85Å; L439-R448 WeakPolarHBondContact CA-O 3.32Å; T440-R448 PolarHBondContact N-O 3.31Å; T440-R448 PolarHBondContact O-N 3.06Å; H442-R448 PolarHBondContact CD2-NH1 3.46Å; H442-R448 PolarHBondContact CE1-NH1 2.88Å; H442-R448 PolarHBondContact ND1-NH1 3.08Å; H442-R448 PolarHBondContact NE2-NH1 3.13Å; T446-R448 PolarHBondContact OG1-NH1 2.95Å; R448-W450 HydrophobicContact CB-CZ2 3.88Å; R448-W450 HydrophobicContact CG-CZ2 4.34Å; R448-L459 HydrophobicContact CB-CD1 3.76Å; R448-L459 HydrophobicContact CG-CD1 4.09Å; R448-K462 HydrophobicContact CG-CG 4.14Å
449F98.9Very high98Very high0 Ų018.2 Ų18.20%09%0.093CC..EExtended strand (participates in β ladder)trans-105.5112.6-178.2-72.6-116.6000108.8I404 L437 L439 V447 L460 Y461 L463 L512 L519 F577I404-F449 HydrophobicContact CD1-CD1 4.22Å; I404-F449 HydrophobicContact CD1-CE1 4.39Å; I404-F449 HydrophobicContact CG2-CB 4.37Å; I404-F449 HydrophobicContact CG2-CD1 4.2Å; L437-F449 HydrophobicContact CD1-CD1 4.41Å; L439-F449 HydrophobicContact CD1-CE1 4.31Å; L439-F449 HydrophobicContact CD1-CZ 4.49Å; L439-F449 HydrophobicContact CD2-CB 4.05Å; L439-F449 HydrophobicContact CD2-CD1 3.19Å; L439-F449 HydrophobicContact CD2-CD2 4.02Å; L439-F449 HydrophobicContact CD2-CE1 3.47Å; L439-F449 VanDerWaalsContact CD2-CE1 3.47Å; L439-F449 HydrophobicContact CD2-CE2 4.25Å; L439-F449 HydrophobicContact CD2-CG 3.48Å; L439-F449 VanDerWaalsContact CD2-CG 3.48Å; L439-F449 HydrophobicContact CD2-CZ 3.99Å; V447-F449 HydrophobicContact CG1-CD2 4.43Å; V447-F449 HydrophobicContact CG1-CE2 3.96Å; F449-L460 WeakPolarHBondContact O-CB 3.34Å; F449-L460 PolarHBondContact O-N 2.82Å; F449-Y461 AromaticContact CD2-CD1 3.6Å; F449-Y461 HydrophobicContact CD2-CD1 3.6Å; F449-Y461 HydrophobicContact CD2-CE1 4.34Å; F449-Y461 AromaticContact CE2-CD1 3.82Å; F449-Y461 HydrophobicContact CE2-CD1 3.82Å; F449-Y461 HydrophobicContact CE2-CE1 4.13Å; F449-Y461 HydrophobicContact CG-CD1 4.12Å; F449-Y461 HydrophobicContact CZ-CD1 4.49Å; F449-Y461 PolarHBondContact N-O 3.33Å; F449-L463 HydrophobicContact CE2-CB 4.5Å; F449-L512 HydrophobicContact CE1-CD2 4.17Å; F449-L519 HydrophobicContact CZ-CD2 4.01Å; F449-F577 HydrophobicContact CD1-CE2 4.31Å; F449-F577 HydrophobicContact CE1-CD2 4.21Å; F449-F577 AromaticContact CE1-CE2 3.42Å; F449-F577 HydrophobicContact CE1-CE2 3.42Å; F449-F577 VanDerWaalsContact CE1-CE2 3.42Å; F449-F577 AromaticContact CE1-CZ 3.81Å; F449-F577 HydrophobicContact CE1-CZ 3.81Å; F449-F577 HydrophobicContact CE2-CD2 4.28Å; F449-F577 HydrophobicContact CE2-CE2 4.28Å; F449-F577 AromaticContact CZ-CD2 3.73Å; F449-F577 HydrophobicContact CZ-CD2 3.73Å; F449-F577 AromaticContact CZ-CE2 3.4Å; F449-F577 HydrophobicContact CZ-CE2 3.4Å; F449-F577 VanDerWaalsContact CZ-CE2 3.4Å; F449-F577 HydrophobicContact CZ-CG 4.5Å; F449-F577 AromaticContact CZ-CZ 3.96Å; F449-F577 HydrophobicContact CZ-CZ 3.96Å
450W98.9Very high98Very high5 Ų518.6 Ų18.62%0.01910%0.095CC..EExtended strand (participates in β ladder)trans-109.5137.5-175.9-5393.7000111.5A380 L382 L437 L438 T440 R448 A452 L457 R458 L459A380-W450 HydrophobicContact CB-CH2 3.87Å; A380-W450 HydrophobicContact CB-CZ3 3.53Å; L382-W450 HydrophobicContact CD2-CD2 4.11Å; L382-W450 HydrophobicContact CD2-CE3 4.02Å; L382-W450 HydrophobicContact CD2-CH2 3.42Å; L382-W450 VanDerWaalsContact CD2-CH2 3.42Å; L382-W450 HydrophobicContact CD2-CZ2 3.48Å; L382-W450 VanDerWaalsContact CD2-CZ2 3.48Å; L382-W450 HydrophobicContact CD2-CZ3 3.69Å; L437-W450 WeakPolarHBondContact CA-O 3.41Å; L437-W450 WeakPolarHBondContact CD2-O 3.3Å; L438-W450 HydrophobicContact CB-CB 4.28Å; L438-W450 PolarHBondContact N-O 3.02Å; L438-W450 WeakPolarHBondContact O-CB 3.48Å; L438-W450 VanDerWaalsContact O-CD1 3.22Å; L438-W450 PolarHBondContact O-N 3.28Å; T440-W450 PolarHBondContact OG1-NE1 3.01Å; R448-W450 HydrophobicContact CB-CZ2 3.88Å; R448-W450 HydrophobicContact CG-CZ2 4.34Å; W450-A452 PolarHBondContact O-N 3.11Å; W450-A452 VanDerWaalsContact O-N 3.14Å; W450-L457 HydrophobicContact CB-CD1 3.54Å; W450-L457 HydrophobicContact CB-CD2 4.48Å; W450-L457 HydrophobicContact CB-CG 3.87Å; W450-L457 HydrophobicContact CD2-CG 4.35Å; W450-L457 HydrophobicContact CE3-CG 4.17Å; W450-L457 HydrophobicContact CG-CD1 4.34Å; W450-L457 HydrophobicContact CG-CD2 4.46Å; W450-L457 HydrophobicContact CG-CG 4.25Å; W450-R458 CarbonylContact C-O 3.54Å; W450-R458 WeakPolarHBondContact CA-O 3.34Å; W450-L459 HydrophobicContact CD2-CD1 4.28Å; W450-L459 HydrophobicContact CE3-CB 3.91Å; W450-L459 HydrophobicContact CE3-CD1 4.25Å; W450-L459 HydrophobicContact CH2-CB 4.17Å; W450-L459 HydrophobicContact CH2-CD1 4.15Å; W450-L459 HydrophobicContact CZ2-CD1 4.2Å; W450-L459 HydrophobicContact CZ3-CB 3.59Å; W450-L459 HydrophobicContact CZ3-CD1 4.18Å; W450-L459 HydrophobicContact CZ3-CG 4.41Å
451D98.8Very high98Very high30 Ų3018.7 Ų18.716%0.1610%0.095CC..EExtended strand (participates in β ladder)trans-71.2100.3167.2-174.4-9000109.6W401 S453 L457 R458 L460W401-D451 HydrophobicContact CH2-CB 3.9Å; W401-D451 VanDerWaalsContact CH2-CG 3.46Å; W401-D451 WeakPolarHBondContact CH2-OD1 3.36Å; W401-D451 HydrophobicContact CZ2-CB 4.34Å; D451-S453 WeakPolarHBondContact OD1-CB 3.32Å; D451-S453 PolarHBondContact OD1-N 3.03Å; D451-S453 PolarHBondContact OD1-OG 3.39Å; D451-L457 WeakPolarHBondContact O-CD1 3.17Å; D451-R458 HydrophobicContact CB-CB 4.35Å; D451-R458 PolarHBondContact N-O 3.41Å; D451-L460 HydrophobicContact CB-CD1 4.05Å; D451-L460 HydrophobicContact CB-CD2 4.01Å; D451-L460 HydrophobicContact CB-CG 4.07Å
452A98.6Very high98Very high0 Ų022.2 Ų22.20%011%0.11CC..  trans-99.720.3178.200000112D436 L438 W450 L457 F910 R920D436-A452 HydrophobicContact CB-CB 4.45Å; D436-A452 PolarHBondContact O-N 3.39Å; L438-A452 HydrophobicContact CB-CB 3.77Å; W450-A452 PolarHBondContact O-N 3.11Å; W450-A452 VanDerWaalsContact O-N 3.14Å; A452-L457 HydrophobicContact CB-CD1 4Å; A452-F910 HydrophobicContact CB-CZ 4.16Å; A452-R920 PolarHBondContact O-NH1 3.07Å; A452-R920 PolarHBondContact O-NH2 2.69Å
453S98.4Very high98Very high12 Ų1222.3 Ų22.38%0.08411%0.111CC..SBendtrans-73.7-37.5-176.1-45.80000112.5Q434 R435 D436 D451Q434-S453 WeakPolarHBondContact O-CB 3.34Å; R435-S453 WeakPolarHBondContact CA-OG 3.12Å; D436-S453 PolarHBondContact N-OG 3.42Å; D451-S453 WeakPolarHBondContact OD1-CB 3.32Å; D451-S453 PolarHBondContact OD1-N 3.03Å; D451-S453 PolarHBondContact OD1-OG 3.39Å
454G97.3Very high98.1Very high12 Ų1220.8 Ų20.812%0.12411%0.106CC..SBendtrans-126.7-153.3-170.700000114.8H29 R920 V929H29-G454 PolarHBondContact CE1-O 3.18Å; G454-R920 PolarHBondContact O-NH2 3.36Å; G454-V929 VanDerWaalsContact C-CG1 3.4Å; G454-V929 WeakPolarHBondContact O-CG1 3.31Å
455V98Very high98.3Very high14 Ų1418.7 Ų18.79%0.08510%0.095CC..SBendtrans-73.4-34.4-179.1175.30000111.8V27 H29 E65 V929 P931V27-V455 HydrophobicContact CG2-CG1 4.28Å; H29-V455 PolarHBondContact CE1-O 2.74Å; H29-V455 PolarHBondContact ND1-O 2.72Å; E65-V455 HydrophobicContact CG-CG1 4.27Å; E65-V455 WeakPolarHBondContact OE1-CG1 3.3Å; V455-V929 HydrophobicContact CG2-CG1 4.16Å; V455-P931 HydrophobicContact CG1-CB 3.95Å
456C98Very high98.3Very high24 Ų2420.1 Ų20.116%0.16210%0.104CC..SBendtrans-97.6125.9178.8-58.60000111.3G63 R458G63-C456 PolarHBondContact N-SG 3.47Å; C456-R458 PolarHBondContact O-N 2.97Å
457L98.4Very high98.1Very high8 Ų822.9 Ų22.94%0.04211%0.114CC..  trans-88.395.1172.3-168.770.1000110.4H29 L382 L438 W450 D451 A452H29-L457 HydrophobicContact CB-CB 3.8Å; H29-L457 HydrophobicContact CB-CD2 3.79Å; H29-L457 HydrophobicContact CB-CG 4.37Å; H29-L457 WeakPolarHBondContact ND1-CB 3.09Å; L382-L457 HydrophobicContact CD1-CD2 3.99Å; L382-L457 HydrophobicContact CD2-CD2 3.95Å; L438-L457 HydrophobicContact CD2-CD1 4.36Å; L438-L457 HydrophobicContact CD2-CD2 4.36Å; W450-L457 HydrophobicContact CB-CD1 3.54Å; W450-L457 HydrophobicContact CB-CD2 4.48Å; W450-L457 HydrophobicContact CB-CG 3.87Å; W450-L457 HydrophobicContact CD2-CG 4.35Å; W450-L457 HydrophobicContact CE3-CG 4.17Å; W450-L457 HydrophobicContact CG-CD1 4.34Å; W450-L457 HydrophobicContact CG-CD2 4.46Å; W450-L457 HydrophobicContact CG-CG 4.25Å; D451-L457 WeakPolarHBondContact O-CD1 3.17Å; A452-L457 HydrophobicContact CB-CD1 4Å
458R98.1Very high98Very high94 Ų9423.1 Ų23.136%0.35512%0.115SC..EExtended strand (participates in β ladder)trans-98.5137.6-176.1-172.3177.168.2123.8-1.2111.9W450 D451 C456 L460W450-R458 CarbonylContact C-O 3.54Å; W450-R458 WeakPolarHBondContact CA-O 3.34Å; D451-R458 HydrophobicContact CB-CB 4.35Å; D451-R458 PolarHBondContact N-O 3.41Å; C456-R458 PolarHBondContact O-N 2.97Å; R458-L460 PolarHBondContact O-N 3.05Å
459L98.6Very high97.8Very high51 Ų5122.3 Ų22.327%0.26711%0.112SC..EExtended strand (participates in β ladder)trans-70.6127.8172.2-176.662.8000110.1R448 W450R448-L459 HydrophobicContact CB-CD1 3.76Å; R448-L459 HydrophobicContact CG-CD1 4.09Å; W450-L459 HydrophobicContact CD2-CD1 4.28Å; W450-L459 HydrophobicContact CE3-CB 3.91Å; W450-L459 HydrophobicContact CE3-CD1 4.25Å; W450-L459 HydrophobicContact CH2-CB 4.17Å; W450-L459 HydrophobicContact CH2-CD1 4.15Å; W450-L459 HydrophobicContact CZ2-CD1 4.2Å; W450-L459 HydrophobicContact CZ3-CB 3.59Å; W450-L459 HydrophobicContact CZ3-CD1 4.18Å; W450-L459 HydrophobicContact CZ3-CG 4.41Å
460L98.6Very high97.4Very high8 Ų826.9 Ų26.94%0.04214%0.136CC..EExtended strand (participates in β ladder)trans-102.3-42.9177-57.7-175.9000112.3W401 I404 I405 G408 L437 F449 D451 R458W401-L460 HydrophobicContact CE3-CD1 4.4Å; W401-L460 HydrophobicContact CH2-CD1 3.62Å; W401-L460 HydrophobicContact CZ2-CD1 3.9Å; W401-L460 HydrophobicContact CZ3-CD1 3.9Å; I404-L460 HydrophobicContact CG2-CB 4.23Å; I405-L460 HydrophobicContact CD1-CD2 4.47Å; I405-L460 HydrophobicContact CG1-CD1 4.31Å; I405-L460 HydrophobicContact CG1-CD2 4.16Å; G408-L460 VanDerWaalsContact CA-O 3.25Å; G408-L460 WeakPolarHBondContact CA-O 3.4Å; L437-L460 HydrophobicContact CD2-CD1 3.84Å; F449-L460 WeakPolarHBondContact O-CB 3.34Å; F449-L460 PolarHBondContact O-N 2.82Å; D451-L460 HydrophobicContact CB-CD1 4.05Å; D451-L460 HydrophobicContact CB-CD2 4.01Å; D451-L460 HydrophobicContact CB-CG 4.07Å; R458-L460 PolarHBondContact O-N 3.05Å
461Y98.8Very high96.3Very high3 Ų328.2 Ų28.21%0.01215%0.145CC..EExtended strand (participates in β ladder)trans-157.8150.4-175.3169.6-104.5000111.1A407 F449 L463 F577A407-Y461 HydrophobicContact CB-CD2 4.04Å; A407-Y461 HydrophobicContact CB-CE2 4.17Å; F449-Y461 AromaticContact CD2-CD1 3.6Å; F449-Y461 HydrophobicContact CD2-CD1 3.6Å; F449-Y461 HydrophobicContact CD2-CE1 4.34Å; F449-Y461 AromaticContact CE2-CD1 3.82Å; F449-Y461 HydrophobicContact CE2-CD1 3.82Å; F449-Y461 HydrophobicContact CE2-CE1 4.13Å; F449-Y461 HydrophobicContact CG-CD1 4.12Å; F449-Y461 HydrophobicContact CZ-CD1 4.49Å; F449-Y461 PolarHBondContact N-O 3.33Å; Y461-L463 HydrophobicContact CE1-CB 3.89Å; Y461-F577 HydrophobicContact CD1-CD2 4.14Å; Y461-F577 HydrophobicContact CE1-CB 4.5Å; Y461-F577 AromaticContact CE1-CD2 3.66Å; Y461-F577 HydrophobicContact CE1-CD2 3.66Å; Y461-F577 HydrophobicContact CE1-CE2 4.47Å; Y461-F577 PolarHBondContact OH-N 3.2Å
462K98.6Very high94.5Very high73 Ų7335.2 Ų35.232%0.31718%0.182SC..EExtended strand (participates in β ladder)trans-124.5120.4174.8-176.8-173.471.9-179.40111.1Q411 T446 R448Q411-K462 PolarHBondContact NE2-O 2.63Å; Q411-K462 PolarHBondContact OE1-O 3.07Å; T446-K462 HydrophobicContact CG2-CD 4.36Å; R448-K462 HydrophobicContact CG-CG 4.14Å
463L98.6Very high92.4Very high3 Ų338.4 Ų38.42%0.01620%0.202CC..EExtended strand (participates in β ladder)trans-89.3134.4167.3172.564.1000110.1T446 V447 F449 Y461 T465 L519 L531 F577T446-L463 CarbonylContact C-O 3.49Å; T446-L463 WeakPolarHBondContact CA-O 3.25Å; T446-L463 WeakPolarHBondContact CB-O 3.38Å; V447-L463 HydrophobicContact CB-CB 4.23Å; V447-L463 HydrophobicContact CB-CD2 4.33Å; V447-L463 PolarHBondContact N-O 3.14Å; V447-L463 PolarHBondContact O-N 3.31Å; F449-L463 HydrophobicContact CE2-CB 4.5Å; Y461-L463 HydrophobicContact CE1-CB 3.89Å; L463-T465 HydrophobicContact CD2-CG2 4.32Å; L463-T465 HydrophobicContact CG-CG2 4.39Å; L463-L519 HydrophobicContact CD2-CD2 3.68Å; L463-L531 HydrophobicContact CD1-CD2 3.73Å; L463-L531 HydrophobicContact CD2-CD2 3.7Å; L463-L531 HydrophobicContact CG-CD2 4.35Å; L463-F577 HydrophobicContact CD1-CB 4.3Å; L463-F577 WeakPolarHBondContact CD1-O 3.21Å; L463-F577 HydrophobicContact CD2-CB 4.49Å
464S97.8Very high89.9Confident23 Ų2341.8 Ų41.816%0.16122%0.219CC..EExtended strand (participates in β ladder)trans-115.7108.8171.6-62.40000110.7V466S464-V466 VanDerWaalsContact C-N 3.33Å
465T97.8Very high87.4Confident6 Ų644.6 Ų44.64%0.03724%0.235CC..G310 helixtrans-77.5-19.3-17969.20000113.1G445 L463 R467 V468 I507 V521 L529G445-T465 WeakPolarHBondContact O-CB 3.44Å; G445-T465 WeakPolarHBondContact O-CG2 3.09Å; G445-T465 PolarHBondContact O-N 3.48Å; G445-T465 PolarHBondContact O-OG1 2.8Å; L463-T465 HydrophobicContact CD2-CG2 4.32Å; L463-T465 HydrophobicContact CG-CG2 4.39Å; T465-R467 PolarHBondContact O-N 3.23Å; T465-V468 WeakPolarHBondContact O-CG2 3.49Å; T465-V468 PolarHBondContact O-N 3.42Å; T465-I507 HydrophobicContact CG2-CD1 4.09Å; T465-V521 HydrophobicContact CG2-CG2 4.03Å; T465-L529 HydrophobicContact CG2-CD1 3.91Å
466V95.8Very high84.6Confident31 Ų3150 Ų5019%0.18826%0.264CS..G310 helixtrans-54.1-25.7179.669.50000113.2S464 V468 F469 T471 L505S464-V466 VanDerWaalsContact C-N 3.33Å; V466-V468 PolarHBondContact O-N 2.81Å; V466-V468 VanDerWaalsContact O-N 3.08Å; V466-F469 PolarHBondContact O-N 3.08Å; V466-T471 HydrophobicContact CG2-CG2 3.92Å; V466-L505 HydrophobicContact CB-CD1 4.35Å; V466-L505 HydrophobicContact CB-CD2 4.44Å; V466-L505 HydrophobicContact CG2-CD1 3.92Å; V466-L505 HydrophobicContact CG2-CD2 4.34Å
467R94.3Very high81.6Confident66 Ų6656 Ų5625%0.24929%0.289CS..G310 helixtrans-57.4-24.9178.9-67.6-143-73.9-109.9-1.1114.7T465 F469 R567 F573 E574T465-R467 PolarHBondContact O-N 3.23Å; R467-F469 VanDerWaalsContact C-N 3.32Å; R467-R567 WeakPolarHBondContact O-CD 3.38Å; R467-F573 HydrophobicContact CB-CE1 4.13Å; R467-E574 IonicContact CZ-OE1 3.88Å; R467-E574 VanDerWaalsContact CZ-OE1 3.31Å; R467-E574 IonicContact NH1-OE1 3.66Å; R467-E574 PolarHBondContact NH1-OE1 2.77Å; R467-E574 IonicContact NH2-OE1 3.99Å; R467-E574 PolarHBondContact NH2-OE1 2.78Å
468V96.1Very high78.7Confident4 Ų462.3 Ų62.32%0.02432%0.323CS..G310 helixtrans-86.2-5.7178.4-47.70000113T465 V466 L529 V542 A566 R567 F573 P579T465-V468 WeakPolarHBondContact O-CG2 3.49Å; T465-V468 PolarHBondContact O-N 3.42Å; V466-V468 PolarHBondContact O-N 2.81Å; V466-V468 VanDerWaalsContact O-N 3.08Å; V468-L529 HydrophobicContact CG2-CD1 4.08Å; V468-L529 HydrophobicContact CG2-CD2 4.12Å; V468-V542 HydrophobicContact CG1-CG2 4.03Å; V468-A566 WeakPolarHBondContact O-CA 3.42Å; V468-R567 PolarHBondContact O-N 3.33Å; V468-F573 HydrophobicContact CG1-CE1 4.1Å; V468-F573 HydrophobicContact CG1-CZ 4.06Å; V468-P579 HydrophobicContact CG1-CB 4.18Å; V468-P579 HydrophobicContact CG1-CG 3.46Å; V468-P579 VanDerWaalsContact CG1-CG 3.46Å
469F95.8Very high75.8Confident2 Ų265.6 Ų65.61%0.00935%0.347CS..BIsolated β-bridgetrans-114.6154.9-175.9-56.1-66.2000111.6V466 R467 L505 Q527 L564 A565 R567 L582V466-F469 PolarHBondContact O-N 3.08Å; R467-F469 VanDerWaalsContact C-N 3.32Å; F469-L505 HydrophobicContact CD2-CD2 3.71Å; F469-L505 HydrophobicContact CE2-CD2 4.2Å; F469-Q527 HydrophobicContact CE2-CG 4.4Å; F469-Q527 HydrophobicContact CZ-CB 4.02Å; F469-Q527 HydrophobicContact CZ-CG 3.8Å; F469-L564 HydrophobicContact CD1-CB 3.5Å; F469-L564 VanDerWaalsContact CD1-CB 3.5Å; F469-L564 HydrophobicContact CD1-CD1 4.22Å; F469-L564 HydrophobicContact CD1-CG 4.44Å; F469-L564 HydrophobicContact CD2-CD1 4.09Å; F469-L564 HydrophobicContact CE1-CB 3.73Å; F469-L564 HydrophobicContact CE1-CD1 4.11Å; F469-L564 HydrophobicContact CE2-CD1 3.97Å; F469-L564 HydrophobicContact CG-CB 4.06Å; F469-L564 HydrophobicContact CG-CD1 4.23Å; F469-L564 HydrophobicContact CZ-CB 4.45Å; F469-L564 HydrophobicContact CZ-CD1 4Å; F469-A565 CarbonylContact C-O 3.45Å; F469-A565 VanDerWaalsContact CA-O 3.23Å; F469-A565 WeakPolarHBondContact CA-O 3.38Å; F469-R567 PolarHBondContact O-NE 2.95Å; F469-L582 HydrophobicContact CE1-CD1 4.4Å; F469-L582 HydrophobicContact CE1-CD2 3.9Å; F469-L582 HydrophobicContact CZ-CD1 4.33Å
470L89.4Confident72.6Confident95 Ų9567.9 Ų67.950%0.49737%0.367SS..  trans-89.8114.3165.4-63.5169.8000106.9A565 R567L470-A565 HydrophobicContact CB-CB 4.2Å; L470-A565 PolarHBondContact N-O 3.17Å; L470-R567 HydrophobicContact CD2-CG 3.73Å; L470-R567 HydrophobicContact CG-CG 3.91Å
471T75.8Confident69.6Low34 Ų3471.3 Ų71.321%0.20940%0.396CS..  trans-112.9153.3172.9176.70000108.5V466 T473V466-T471 HydrophobicContact CG2-CG2 3.92Å; T471-T473 WeakPolarHBondContact CG2-O 3.1Å; T471-T473 PolarHBondContact O-N 2.87Å; T471-T473 PolarHBondContact OG1-OG1 3.42Å; T471-T473 VanDerWaalsContact OG1-OG1 3.08Å
472D62.7Low67.1Low176 Ų17676 Ų7694%0.94142%0.418SS*.SBendtrans-66.2-14.4177.6-64.1-35.7000112.3
473T54Low64.6Low68 Ų6875 Ų7542%0.41743%0.428SS..SBendtrans-107.186.2175.846.10000110.1T471 P475T471-T473 WeakPolarHBondContact CG2-O 3.1Å; T471-T473 PolarHBondContact O-N 2.87Å; T471-T473 PolarHBondContact OG1-OG1 3.42Å; T471-T473 VanDerWaalsContact OG1-OG1 3.08Å; T473-P475 VanDerWaalsContact O-CD 3.25Å; T473-P475 WeakPolarHBondContact O-CD 3.39Å; T473-P475 VanDerWaalsContact O-N 3.13Å
474D44.8Very low62.3Low83 Ų8384.6 Ų84.644%0.44447%0.473SS..  trans-62.7118.2171.8-108.7-26.2000108.4N476 E477 R567D474-N476 PolarHBondContact O-N 3.34Å; D474-E477 PolarHBondContact O-N 3.12Å; D474-R567 IonicContact OD1-CZ 2.7Å; D474-R567 IonicContact OD1-NH1 2.89Å; D474-R567 IonicContact OD1-NH2 3.45Å; D474-R567 PolarHBondContact OD1-NH2 3.2Å
475P46.1Very low60.4Low71 Ų7191.3 Ų91.346%0.46151%0.507SS..G310 helixtrans-64.7-14.6-171.822.6-31.9000113.5T473 E477T473-P475 VanDerWaalsContact O-CD 3.25Å; T473-P475 WeakPolarHBondContact O-CD 3.39Å; T473-P475 VanDerWaalsContact O-N 3.13Å; P475-E477 VanDerWaalsContact C-N 3.33Å
476N38.6Very low59.4Low128 Ų12894.5 Ų94.568%0.68452%0.521SS*.G310 helixtrans-71.9-21.8175.2-90.2-0.9000113.5D474 N478 S480D474-N476 PolarHBondContact O-N 3.34Å; N476-N478 VanDerWaalsContact C-N 3.31Å; N476-N478 PolarHBondContact O-N 3.26Å; N476-S480 PolarHBondContact O-OG 3.21Å
477E35.4Very low59.1Low149 Ų14999.6 Ų99.670%0.69654%0.537SS*.G310 helixtrans-73.8-21-178.5-71.2-152.8153.400113.6D474 P475D474-E477 PolarHBondContact O-N 3.12Å; P475-E477 VanDerWaalsContact C-N 3.33Å
478N36.8Very low59Low141 Ų14196.5 Ų96.575%0.75453%0.526SS*.G310 helixtrans-84.9-12-178.9-79.4-23.8000114.6N476N476-N478 VanDerWaalsContact C-N 3.31Å; N476-N478 PolarHBondContact O-N 3.26Å
479L38.4Very low59Low163 Ų16397.8 Ų97.885%0.85353%0.534SS*.THydrogen-bonded Turntrans-107.8-15.1179.7-75.3164.7000113.5
480S30.8Very low59Low98 Ų9898.1 Ų98.169%0.68554%0.536SS*.SBendtrans-116.716.5-172.666.30000115.5N476N476-S480 PolarHBondContact O-OG 3.21Å
481A35.5Very low59.3Low80 Ų8096.7 Ų96.766%0.66152%0.524SS*.  trans-138.854.2177.400000112.6
482Q46.6Very low60.2Low103 Ų103101.5 Ų101.548%0.48154%0.542SS..  trans-106.5100.8153.6-69.9-164.6-59.300106.8L490Q482-L490 PolarHBondContact NE2-O 3.09Å; Q482-L490 PolarHBondContact OE1-O 3.41Å
483G45.8Very low61.8Low50 Ų5093.9 Ų93.952%0.51550%0.502SS..  trans-62.7141.5174.400000109.6D485 E486G483-D485 PolarHBondContact O-N 3.33Å; G483-E486 PolarHBondContact O-N 3.48Å
484E51Low63.8Low206 Ų20692.5 Ų92.596%0.96350%0.501SS*.THydrogen-bonded Turntrans-57-8.1172.1-64.5-174.6153.200112.9
485D58Low66.1Low163 Ų16392.6 Ų92.687%0.87251%0.508SS*.THydrogen-bonded Turntrans-95.60-179.3-65.2-37.8000115.4G483 W487G483-D485 PolarHBondContact O-N 3.33Å; D485-W487 PolarHBondContact O-N 3.26Å
486E76.8Confident68.4Low73 Ų7390.6 Ų90.634%0.34149%0.493SS..  trans-79119.4-179.9-165.217817900112G483 P488G483-E486 PolarHBondContact O-N 3.48Å; E486-P488 CarbonylContact C-O 3.48Å; E486-P488 CarbonylContact O-C 3.53Å
487W87.8Confident70.7Confident138 Ų13887.4 Ų87.452%0.52348%0.475SS..SBendtrans-121.1124.9174.6-171.4-101.1000110.8P274 Y275 D485 P489P274-W487 WeakPolarHBondContact O-CZ2 3.24Å; Y275-W487 AromaticContact CD1-CE2 3.95Å; Y275-W487 AromaticContact CD1-CZ2 3.97Å; Y275-W487 HydrophobicContact CD1-CZ2 3.97Å; Y275-W487 AromaticContact CD1-NE1 3.99Å; Y275-W487 HydrophobicContact CE1-CH2 4.48Å; Y275-W487 HydrophobicContact CE1-CZ2 4.14Å; D485-W487 PolarHBondContact O-N 3.26Å; W487-P489 HydrophobicContact CE3-CG 4.33Å; W487-P489 HydrophobicContact CZ3-CG 4.11Å
488P93.8Very high73Confident2 Ų283.4 Ų83.41%0.01346%0.462CS..SBendcis-61.1154.20.3-24.636.7000114.9Y275 M304 P305 Y309 E486 L490Y275-P488 HydrophobicContact CD1-CB 3.7Å; Y275-P488 HydrophobicContact CD1-CG 3.69Å; Y275-P488 HydrophobicContact CE1-CB 3.6Å; Y275-P488 HydrophobicContact CE1-CG 4.12Å; Y275-P488 HydrophobicContact CG-CB 4.31Å; Y275-P488 HydrophobicContact CG-CG 3.93Å; M304-P488 HydrophobicContact SD-CG 4.34Å; P305-P488 HydrophobicContact CG-CG 4.28Å; Y309-P488 HydrophobicContact CD2-CG 4.35Å; Y309-P488 VanDerWaalsContact CE2-CD 3.49Å; Y309-P488 HydrophobicContact CE2-CG 4.39Å; E486-P488 CarbonylContact C-O 3.48Å; E486-P488 CarbonylContact O-C 3.53Å; P488-L490 HydrophobicContact CB-CG 4.49Å; P488-L490 PolarHBondContact O-N 3.1Å
489P95.2Very high75.1Confident31 Ų3185 Ų8520%0.20146%0.459CS..  trans-78.771.2-176.132.7-33.5000110.9Q323 A325 W487Q323-P489 HydrophobicContact CB-CG 4.3Å; Q323-P489 HydrophobicContact CG-CG 3.85Å; Q323-P489 WeakPolarHBondContact O-CG 3.18Å; A325-P489 PolarHBondContact N-O 2.83Å; W487-P489 HydrophobicContact CE3-CG 4.33Å; W487-P489 HydrophobicContact CZ3-CG 4.11Å
490L95.3Very high76.7Confident8 Ų880.3 Ų80.34%0.04244%0.44CS..EExtended strand (participates in β ladder)trans-69.9132.8-174.9-66.1174.1000110.7M304 Y309 A325 D327 Q482 P488M304-L490 HydrophobicContact SD-CD2 4.3Å; Y309-L490 HydrophobicContact CD1-CD1 3.85Å; Y309-L490 HydrophobicContact CE1-CD1 3.62Å; A325-L490 HydrophobicContact CB-CD2 4.01Å; A325-L490 CarbonylContact O-C 3.49Å; A325-L490 WeakPolarHBondContact O-CA 3.42Å; D327-L490 HydrophobicContact CB-CD2 4.46Å; Q482-L490 PolarHBondContact NE2-O 3.09Å; Q482-L490 PolarHBondContact OE1-O 3.41Å; P488-L490 HydrophobicContact CB-CG 4.49Å; P488-L490 PolarHBondContact O-N 3.1Å
491R96Very high78.9Confident66 Ų6680.6 Ų80.625%0.24943%0.434CS..EExtended strand (participates in β ladder)trans-130.8113.1169.8178.4-179.2169.6-172.2-2.6109.3T324 A325 F326 D327 G370 W371 V493T324-R491 HydrophobicContact CG2-CB 3.57Å; T324-R491 HydrophobicContact CG2-CG 4.45Å; A325-R491 PolarHBondContact O-N 3.32Å; F326-R491 CarbonylContact C-O 3.59Å; F326-R491 WeakPolarHBondContact CA-O 3.32Å; D327-R491 PolarHBondContact N-O 2.75Å; G370-R491 PolarHBondContact O-NH1 3.02Å; G370-R491 PolarHBondContact O-NH2 3.15Å; W371-R491 PolarHBondContact O-NH1 2.93Å; W371-R491 PolarHBondContact O-NH2 3.28Å; R491-V493 HydrophobicContact CG-CG1 4.22Å; R491-V493 PolarHBondContact O-N 3.02Å
492K95.9Very high81.5Confident135 Ų13577.8 Ų77.859%0.58741%0.407SS*.EExtended strand (participates in β ladder)trans-66129.2174.5-69.7-178.3179.9176.30109.9D327D327-K492 HydrophobicContact CB-CG 4.49Å; D327-K492 WeakPolarHBondContact O-CA 3.23Å
493V95.9Very high83.5Confident15 Ų1575.1 Ų75.19%0.09140%0.399CS..  trans-135.1168.9175.1-68.20000109.9F326 D327 F328 V362 I364 R491F326-V493 HydrophobicContact CB-CG2 3.9Å; F326-V493 HydrophobicContact CD1-CB 4.48Å; F326-V493 HydrophobicContact CD1-CG1 3.6Å; F326-V493 HydrophobicContact CD1-CG2 4.06Å; F326-V493 HydrophobicContact CE1-CG1 4.11Å; F326-V493 HydrophobicContact CG-CG2 4.39Å; D327-V493 PolarHBondContact O-N 2.81Å; F328-V493 HydrophobicContact CD1-CG2 3.84Å; F328-V493 HydrophobicContact CE1-CG2 3.43Å; F328-V493 VanDerWaalsContact CE1-CG2 3.43Å; F328-V493 HydrophobicContact CZ-CG2 3.87Å; V362-V493 HydrophobicContact CG1-CB 4.44Å; V362-V493 HydrophobicContact CG1-CG2 4.35Å; I364-V493 HydrophobicContact CD1-CG1 4.29Å; R491-V493 HydrophobicContact CG-CG1 4.22Å; R491-V493 PolarHBondContact O-N 3.02Å
494G94.6Very high85.8Confident39 Ų3975.5 Ų75.540%0.40239%0.385SS..SBendtrans88.2177.8-168.800000111.8E360E360-G494 WeakPolarHBondContact OE1-CA 3.36Å; E360-G494 WeakPolarHBondContact OE2-CA 3.25Å
495S93.7Very high88Confident86 Ų8666 Ų6660%0.60134%0.341SS*.SBendtrans-125.2-14.1-178.2-64.50000112.5E360 C384 D497E360-S495 PolarHBondContact OE1-N 3Å; E360-S495 PolarHBondContact OE2-N 3.45Å; C384-S495 VanDerWaalsContact CB-O 3.28Å; C384-S495 WeakPolarHBondContact CB-O 3.49Å; S495-D497 PolarHBondContact O-N 3.3Å
496F94.4Very high89.8Confident29 Ų2958.3 Ų58.313%0.12730%0.3CS..  trans-68.2125.7-178177.6-103.6000111.3T329 E359 E360 H383 P498T329-F496 VanDerWaalsContact CB-O 3.32Å; T329-F496 WeakPolarHBondContact CB-O 3.46Å; T329-F496 WeakPolarHBondContact CG2-O 3.24Å; T329-F496 PolarHBondContact OG1-O 2.46Å; E359-F496 HydrophobicContact CB-CB 4.26Å; E359-F496 HydrophobicContact CB-CD1 3.67Å; E359-F496 HydrophobicContact CB-CD2 3.8Å; E359-F496 HydrophobicContact CB-CE1 3.9Å; E359-F496 HydrophobicContact CB-CE2 4.06Å; E359-F496 HydrophobicContact CB-CG 3.62Å; E359-F496 HydrophobicContact CB-CZ 4.1Å; E359-F496 HydrophobicContact CG-CD1 3.95Å; E359-F496 HydrophobicContact CG-CD2 4.42Å; E359-F496 HydrophobicContact CG-CE1 3.66Å; E359-F496 HydrophobicContact CG-CE2 4.19Å; E359-F496 HydrophobicContact CG-CG 4.33Å; E359-F496 HydrophobicContact CG-CZ 3.8Å; E360-F496 HydrophobicContact CG-CB 4.34Å; E360-F496 WeakPolarHBondContact OE1-CB 3.26Å; E360-F496 PolarHBondContact OE1-N 3.41Å; E360-F496 PolarHBondContact OE2-N 3.31Å; E360-F496 VanDerWaalsContact OE2-N 3.16Å; H383-F496 AromaticContact CD2-CD2 3.91Å; H383-F496 AromaticContact CD2-CE2 3.53Å; H383-F496 AromaticContact NE2-CD2 3.81Å; H383-F496 AromaticContact NE2-CE2 3.69Å; F496-P498 HydrophobicContact CE1-CB 3.79Å; F496-P498 HydrophobicContact CE1-CG 4.35Å; F496-P498 HydrophobicContact CZ-CB 4.26Å
497D87.8Confident90.8Very high61 Ų6155 Ų5533%0.32629%0.285SS..  trans-112.6111.3174-1710.8000110.1C384 S495 Y499C384-D497 PolarHBondContact O-N 3.23Å; S495-D497 PolarHBondContact O-N 3.3Å; D497-Y499 PolarHBondContact O-N 3.36Å; D497-Y499 WeakPolarHBondContact OD1-CB 3.35Å; D497-Y499 VanDerWaalsContact OD1-CD2 3.25Å; D497-Y499 WeakPolarHBondContact OD1-CD2 3.43Å; D497-Y499 PolarHBondContact OD1-N 3.18Å
498P83.6Confident91.3Very high65 Ų6550.8 Ų50.842%0.42227%0.27SS..  trans-73.8-10.3175.429.6-33.2000113F496F496-P498 HydrophobicContact CE1-CB 3.79Å; F496-P498 HydrophobicContact CE1-CG 4.35Å; F496-P498 HydrophobicContact CZ-CB 4.26Å
499Y79.9Confident91.6Very high174 Ų17454.6 Ų54.668%0.68229%0.287SS*.  trans-93.2147.3-176.9-53-70.6000111.2D497D497-Y499 PolarHBondContact O-N 3.36Å; D497-Y499 WeakPolarHBondContact OD1-CB 3.35Å; D497-Y499 VanDerWaalsContact OD1-CD2 3.25Å; D497-Y499 WeakPolarHBondContact OD1-CD2 3.43Å; D497-Y499 PolarHBondContact OD1-N 3.18Å
500S72.3Confident91.7Very high64 Ų6453.7 Ų53.745%0.44828%0.28SS..  trans-113.4105.5169.4170.30000106.4E443E443-S500 WeakPolarHBondContact OE1-CB 3.31Å; E443-S500 PolarHBondContact OE1-OG 2.95Å
501D77.6Confident91.9Very high105 Ų10556 Ų5656%0.56129%0.29SS*.  trans-68.7-67.1-176.7-74.7-15.8000110.8
502D89.9Confident92.1Very high20 Ų2053.1 Ų53.111%0.10728%0.28CS..  trans-137.5105.4-178.6-169.8-12.9000111.6R504 L505D502-R504 VanDerWaalsContact CG-NE 3.34Å; D502-R504 PolarHBondContact O-N 3.31Å; D502-R504 WeakPolarHBondContact OD1-CB 3.36Å; D502-R504 WeakPolarHBondContact OD1-CG 3.23Å; D502-R504 PolarHBondContact OD1-N 3.27Å; D502-R504 IonicContact OD1-NE 3.74Å; D502-R504 PolarHBondContact OD1-NE 2.87Å; D502-R504 IonicContact OD2-CZ 2.64Å; D502-R504 IonicContact OD2-NE 2.71Å; D502-R504 PolarHBondContact OD2-NE 3.14Å; D502-R504 IonicContact OD2-NH2 2.78Å; D502-R504 PolarHBondContact OD2-NH2 3.09Å; D502-L505 HydrophobicContact CB-CD1 4.11Å; D502-L505 HydrophobicContact CB-CG 4.31Å; D502-L505 WeakPolarHBondContact O-CB 3.38Å; D502-L505 PolarHBondContact O-N 3.23Å
503P89.2Confident92.2Very high47 Ų4747 Ų4731%0.30525%0.253SS..G310 helixtrans-64.4-12.5-178.627.9-36.3000113.3L505 G506 T524P503-L505 PolarHBondContact O-N 3.07Å; P503-G506 PolarHBondContact O-N 3Å; P503-T524 VanDerWaalsContact O-CB 3.27Å; P503-T524 WeakPolarHBondContact O-CB 3.28Å; P503-T524 PolarHBondContact O-OG1 2.93Å; P503-T524 VanDerWaalsContact O-OG1 3.09Å
504R93.8Very high92.3Very high59 Ų5946.6 Ų46.622%0.22325%0.251CS..G310 helixtrans-63.3-30.9172.8-65.1-178.2-67.1179.4-2.2111.8D502 G506 T524 A525 Q527 H561 E562 L564D502-R504 VanDerWaalsContact CG-NE 3.34Å; D502-R504 PolarHBondContact O-N 3.31Å; D502-R504 WeakPolarHBondContact OD1-CB 3.36Å; D502-R504 WeakPolarHBondContact OD1-CG 3.23Å; D502-R504 PolarHBondContact OD1-N 3.27Å; D502-R504 IonicContact OD1-NE 3.74Å; D502-R504 PolarHBondContact OD1-NE 2.87Å; D502-R504 IonicContact OD2-CZ 2.64Å; D502-R504 IonicContact OD2-NE 2.71Å; D502-R504 PolarHBondContact OD2-NE 3.14Å; D502-R504 IonicContact OD2-NH2 2.78Å; D502-R504 PolarHBondContact OD2-NH2 3.09Å; R504-G506 VanDerWaalsContact C-N 3.26Å; R504-G506 PolarHBondContact O-N 3.46Å; R504-T524 WeakPolarHBondContact O-CB 3.27Å; R504-T524 PolarHBondContact O-N 2.58Å; R504-A525 HydrophobicContact CB-CB 3.76Å; R504-A525 HydrophobicContact CG-CB 4.02Å; R504-A525 PolarHBondContact O-N 3.04Å; R504-Q527 PolarHBondContact O-NE2 2.82Å; R504-H561 HydrophobicContact CG-CB 3.9Å; R504-E562 VanDerWaalsContact CD-O 3.26Å; R504-E562 WeakPolarHBondContact CD-O 3.41Å; R504-E562 PolarHBondContact NH1-O 3Å; R504-L564 HydrophobicContact CB-CD1 4.26Å; R504-L564 HydrophobicContact CB-CD2 3.92Å; R504-L564 HydrophobicContact CB-CG 4.04Å
505L96Very high92.5Very high7 Ų747.1 Ų47.14%0.03724%0.241CC..G310 helixtrans-69.8-23.5-179.8-68.2169.3000112.8G445 V466 F469 D502 P503 I507 L564G445-L505 VanDerWaalsContact CA-O 3.3Å; G445-L505 WeakPolarHBondContact CA-O 3.06Å; V466-L505 HydrophobicContact CB-CD1 4.35Å; V466-L505 HydrophobicContact CB-CD2 4.44Å; V466-L505 HydrophobicContact CG2-CD1 3.92Å; V466-L505 HydrophobicContact CG2-CD2 4.34Å; F469-L505 HydrophobicContact CD2-CD2 3.71Å; F469-L505 HydrophobicContact CE2-CD2 4.2Å; D502-L505 HydrophobicContact CB-CD1 4.11Å; D502-L505 HydrophobicContact CB-CG 4.31Å; D502-L505 WeakPolarHBondContact O-CB 3.38Å; D502-L505 PolarHBondContact O-N 3.23Å; P503-L505 PolarHBondContact O-N 3.07Å; L505-I507 PolarHBondContact O-N 3.11Å; L505-L564 HydrophobicContact CD2-CD1 3.79Å; L505-L564 HydrophobicContact CD2-CD2 4.28Å; L505-L564 HydrophobicContact CG-CD1 4.47Å
506G96.7Very high92.7Very high1 Ų144.4 Ų44.41%0.0122%0.222CC..  trans-50.1126.4-171.300000114.8H442 E443 P503 R504 Q508 G523 T524H442-G506 WeakPolarHBondContact O-CA 3.47Å; E443-G506 VanDerWaalsContact O-CA 3.23Å; E443-G506 WeakPolarHBondContact O-CA 3.41Å; E443-G506 PolarHBondContact O-N 2.69Å; P503-G506 PolarHBondContact O-N 3Å; R504-G506 VanDerWaalsContact C-N 3.26Å; R504-G506 PolarHBondContact O-N 3.46Å; G506-Q508 PolarHBondContact O-N 3.44Å; G506-G523 CarbonylContact O-C 3.57Å; G506-G523 WeakPolarHBondContact O-CA 3.39Å; G506-T524 PolarHBondContact O-N 3.02Å; G506-T524 PolarHBondContact O-OG1 3.28Å
507I98.6Very high92.8Very high4 Ų443 Ų432%0.02122%0.216CC..EExtended strand (participates in β ladder)trans-77.1122.7-177-54.6-60.3000110.6T388 C389 H442 V447 T465 L505 I510T388-I507 VanDerWaalsContact CB-O 3.23Å; T388-I507 WeakPolarHBondContact CB-O 3.49Å; T388-I507 PolarHBondContact OG1-O 2.64Å; C389-I507 PolarHBondContact SG-O 3.02Å; H442-I507 PolarHBondContact O-N 3.42Å; V447-I507 HydrophobicContact CG2-CB 4.5Å; V447-I507 HydrophobicContact CG2-CD1 4.35Å; V447-I507 HydrophobicContact CG2-CG1 3.89Å; V447-I507 HydrophobicContact CG2-CG2 4.08Å; T465-I507 HydrophobicContact CG2-CD1 4.09Å; L505-I507 PolarHBondContact O-N 3.11Å; I507-I510 HydrophobicContact CG2-CD1 4.1Å; I507-I510 HydrophobicContact CG2-CG1 3.69Å
508Q98.1Very high93.4Very high48 Ų4840.7 Ų40.722%0.22420%0.203CC..EExtended strand (participates in β ladder)trans-102.1-32.7-175.9-61.1-61.5-35.900113.4C389 G506 A522 T524 V590 V591C389-Q508 WeakPolarHBondContact CB-O 3.49Å; C389-Q508 VanDerWaalsContact SG-C 3.56Å; G506-Q508 PolarHBondContact O-N 3.44Å; Q508-A522 PolarHBondContact N-O 2.88Å; Q508-T524 PolarHBondContact NE2-OG1 3.27Å; Q508-V590 HydrophobicContact CG-CG1 3.75Å; Q508-V591 WeakPolarHBondContact CB-O 3.48Å
509K98.7Very high94.1Very high83 Ų8337.6 Ų37.636%0.36118%0.183SC..EExtended strand (participates in β ladder)trans-143.3145.1179.6-59.8-65.6168.3-1650111.1V521 A522 T592 L594K509-V521 WeakPolarHBondContact O-CA 3.49Å; K509-A522 HydrophobicContact CB-CB 4.23Å; K509-A522 PolarHBondContact N-O 3.02Å; K509-A522 PolarHBondContact O-N 3.06Å; K509-T592 WeakPolarHBondContact CE-O 3.23Å; K509-L594 HydrophobicContact CB-CB 3.56Å; K509-L594 HydrophobicContact CB-CD2 3.84Å; K509-L594 HydrophobicContact CB-CG 4.36Å; K509-L594 HydrophobicContact CG-CB 4Å
510I98.9Very high95Very high12 Ų1229.3 Ų29.36%0.06215%0.15CC..EExtended strand (participates in β ladder)trans-133.8137.7177.2-59166.9000107.4H391 L439 V447 I507 L519 A520 V521H391-I510 HydrophobicContact CB-CB 3.91Å; H391-I510 HydrophobicContact CB-CG2 4.14Å; H391-I510 PolarHBondContact ND1-O 3.23Å; L439-I510 HydrophobicContact CB-CD1 4.23Å; L439-I510 HydrophobicContact CB-CG2 4.21Å; L439-I510 HydrophobicContact CD1-CG2 3.58Å; V447-I510 HydrophobicContact CG1-CD1 3.81Å; V447-I510 HydrophobicContact CG2-CD1 4.17Å; V447-I510 HydrophobicContact CG2-CG1 4.43Å; I507-I510 HydrophobicContact CG2-CD1 4.1Å; I507-I510 HydrophobicContact CG2-CG1 3.69Å; I510-L519 HydrophobicContact CG2-CD1 3.9Å; I510-A520 WeakPolarHBondContact CA-O 3.23Å; I510-V521 HydrophobicContact CG1-CG1 4.42Å
511F98.9Very high96.3Very high55 Ų5526.4 Ų26.424%0.24113%0.129CC..EExtended strand (participates in β ladder)trans-139.7118169-166-66.9000109.1L519 A520 L594 L596F511-L519 WeakPolarHBondContact O-CA 3.47Å; F511-A520 PolarHBondContact N-O 3.5Å; F511-A520 PolarHBondContact O-N 2.99Å; F511-L594 HydrophobicContact CB-CD2 4.42Å; F511-L596 HydrophobicContact CB-CB 4.3Å; F511-L596 HydrophobicContact CD1-CB 3.6Å; F511-L596 HydrophobicContact CD1-CD2 4.06Å; F511-L596 HydrophobicContact CD1-CG 4.35Å; F511-L596 HydrophobicContact CE1-CB 4.02Å; F511-L596 HydrophobicContact CG-CB 3.92Å
512L98.8Very high97.3Very high6 Ų621.4 Ų21.43%0.03110%0.103CC..EExtended strand (participates in β ladder)trans-109.5121.9175.5172.666000109.9V393 L437 L439 F449 K514 L519 F577V393-L512 HydrophobicContact CG2-CB 4.24Å; V393-L512 HydrophobicContact CG2-CD2 4.42Å; L437-L512 HydrophobicContact CD1-CD2 4.01Å; L439-L512 HydrophobicContact CD1-CB 3.77Å; L439-L512 HydrophobicContact CD1-CD2 4.02Å; F449-L512 HydrophobicContact CE1-CD2 4.17Å; L512-K514 PolarHBondContact O-N 3.03Å; L512-L519 HydrophobicContact CB-CD1 3.98Å; L512-L519 HydrophobicContact CD1-CB 4.31Å; L512-L519 HydrophobicContact CD1-CD1 4.26Å; L512-F577 HydrophobicContact CD1-CE1 3.85Å; L512-F577 HydrophobicContact CD1-CZ 3.84Å
513C98.7Very high97.6Very high6 Ų620.5 Ų20.54%0.04110%0.098CC..  trans-83.2108.3165.8-178.50000109.7Y515 G517 Y518 S598C513-Y515 PolarHBondContact O-N 2.82Å; C513-Y515 VanDerWaalsContact O-N 3.17Å; C513-G517 WeakPolarHBondContact O-CA 3.44Å; C513-G517 PolarHBondContact O-N 2.84Å; C513-Y518 PolarHBondContact N-O 3.03Å; C513-S598 VanDerWaalsContact SG-CB 3.57Å; C513-S598 PolarHBondContact SG-OG 3.35Å
514K98.3Very high98Very high8 Ų819.7 Ų19.74%0.0359%0.092CC..THydrogen-bonded Turntrans-67.2-11.5179.766.3179.1-177.7168.50115.3V393 S394 N395 I396 P397 L400 L512V393-K514 HydrophobicContact CG1-CB 3.98Å; V393-K514 HydrophobicContact CG1-CD 3.92Å; V393-K514 HydrophobicContact CG1-CG 4.33Å; S394-K514 PolarHBondContact O-NZ 2.79Å; N395-K514 PolarHBondContact O-NZ 3.47Å; I396-K514 HydrophobicContact CD1-CB 3.99Å; I396-K514 HydrophobicContact CD1-CD 4.42Å; P397-K514 WeakPolarHBondContact CD-O 3.3Å; P397-K514 WeakPolarHBondContact CG-O 3.5Å; L400-K514 HydrophobicContact CD2-CB 4.2Å; L400-K514 WeakPolarHBondContact CD2-O 3.45Å; L512-K514 PolarHBondContact O-N 3.03Å
515Y98.1Very high98.1Very high49 Ų4916.9 Ų16.919%0.1928%0.082CC..THydrogen-bonded Turntrans-92.3-53.4-179.3-58.7-67.4000111.5C513 P792 L793 E794 H797C513-Y515 PolarHBondContact O-N 2.82Å; C513-Y515 VanDerWaalsContact O-N 3.17Å; Y515-P792 WeakPolarHBondContact CD2-O 3.21Å; Y515-L793 HydrophobicContact CD2-CB 4.04Å; Y515-L793 HydrophobicContact CG-CB 4.21Å; Y515-E794 HydrophobicContact CE2-CB 3.86Å; Y515-E794 WeakPolarHBondContact OH-CG 3.38Å; Y515-H797 HydrophobicContact CD1-CB 4.14Å; Y515-H797 AromaticContact CD1-CD2 3.93Å; Y515-H797 AromaticContact CD1-CG 3.66Å; Y515-H797 AromaticContact CD1-ND1 3.72Å; Y515-H797 HydrophobicContact CE1-CB 4.13Å; Y515-H797 AromaticContact CG-ND1 3.91Å
516S97.9Very high98.2Very high29 Ų2916.6 Ų16.620%0.2038%0.08CC..THydrogen-bonded Turntrans-85-20-178.369.90000113.8Y518 S598S516-Y518 VanDerWaalsContact C-N 3.28Å; S516-Y518 WeakPolarHBondContact OG-CD2 3.4Å; S516-Y518 PolarHBondContact OG-N 3.28Å; S516-Y518 VanDerWaalsContact OG-N 3.13Å; S516-S598 WeakPolarHBondContact OG-CB 3.16Å
517G97.8Very high98.2Very high0 Ų016.8 Ų16.80%08%0.081CC..  trans74.117-169.300000113.8C513 L533 F577C513-G517 WeakPolarHBondContact O-CA 3.44Å; C513-G517 PolarHBondContact O-N 2.84Å; G517-L533 PolarHBondContact O-N 2.83Å; G517-F577 WeakPolarHBondContact O-CE1 3.39Å
518Y98.8Very high98.3Very high13 Ų1316.6 Ų16.65%0.0518%0.08CC..EExtended strand (participates in β ladder)trans-78.4136.6168.8-78.5-59.2000110.5C513 S516 V530 L531 E532 F580 R601C513-Y518 PolarHBondContact N-O 3.03Å; S516-Y518 VanDerWaalsContact C-N 3.28Å; S516-Y518 WeakPolarHBondContact OG-CD2 3.4Å; S516-Y518 PolarHBondContact OG-N 3.28Å; S516-Y518 VanDerWaalsContact OG-N 3.13Å; Y518-V530 HydrophobicContact CD1-CG1 4.42Å; Y518-L531 WeakPolarHBondContact CA-O 3.39Å; Y518-L531 WeakPolarHBondContact CD1-O 3.16Å; Y518-E532 HydrophobicContact CD1-CB 4.06Å; Y518-E532 HydrophobicContact CD1-CG 4.25Å; Y518-E532 HydrophobicContact CE1-CB 3.74Å; Y518-E532 HydrophobicContact CE1-CG 3.77Å; Y518-E532 WeakPolarHBondContact CE1-OE2 3.36Å; Y518-E532 VanDerWaalsContact CZ-OE2 3.32Å; Y518-E532 VanDerWaalsContact OH-CD 3.25Å; Y518-E532 PolarHBondContact OH-OE1 3.02Å; Y518-E532 PolarHBondContact OH-OE2 2.84Å; Y518-F580 HydrophobicContact CD1-CE1 4.1Å; Y518-F580 HydrophobicContact CD1-CZ 4.41Å; Y518-F580 AromaticContact CE1-CE1 3.75Å; Y518-F580 HydrophobicContact CE1-CE1 3.75Å; Y518-F580 HydrophobicContact CE1-CZ 4.04Å; Y518-R601 PolarHBondContact OH-NH1 2.84Å
519L98.9Very high98.3Very high0 Ų014.5 Ų14.50%07%0.071CC..EExtended strand (participates in β ladder)trans-123.7129.2176.5176.370.5000108.9L439 F449 L463 I510 F511 L512 V521 V530 L531 F577L439-L519 HydrophobicContact CD1-CD1 4.42Å; F449-L519 HydrophobicContact CZ-CD2 4.01Å; L463-L519 HydrophobicContact CD2-CD2 3.68Å; I510-L519 HydrophobicContact CG2-CD1 3.9Å; F511-L519 WeakPolarHBondContact O-CA 3.47Å; L512-L519 HydrophobicContact CB-CD1 3.98Å; L512-L519 HydrophobicContact CD1-CB 4.31Å; L512-L519 HydrophobicContact CD1-CD1 4.26Å; L519-V521 HydrophobicContact CD1-CG1 4.23Å; L519-V521 HydrophobicContact CD2-CG1 4.11Å; L519-V521 HydrophobicContact CG-CG1 3.96Å; L519-V530 WeakPolarHBondContact O-CA 3.41Å; L519-L531 HydrophobicContact CB-CB 4.34Å; L519-L531 HydrophobicContact CD2-CD1 4.31Å; L519-L531 HydrophobicContact CG-CD1 4.39Å; L519-L531 PolarHBondContact N-O 2.78Å; L519-L531 PolarHBondContact O-N 3.49Å; L519-F577 HydrophobicContact CB-CD1 3.56Å; L519-F577 HydrophobicContact CB-CE1 3.72Å; L519-F577 HydrophobicContact CB-CG 4.45Å; L519-F577 HydrophobicContact CD2-CB 4.13Å; L519-F577 HydrophobicContact CD2-CD1 3.81Å; L519-F577 HydrophobicContact CD2-CD2 4.46Å; L519-F577 HydrophobicContact CD2-CE1 4.31Å; L519-F577 HydrophobicContact CD2-CG 3.88Å; L519-F577 HydrophobicContact CG-CD1 4.34Å
520A98.9Very high98.3Very high0 Ų010.6 Ų10.60%05%0.053CC..EExtended strand (participates in β ladder)trans-112.1130.2168.200000109.4I510 F511 L529 L594 L596 V603I510-A520 WeakPolarHBondContact CA-O 3.23Å; F511-A520 PolarHBondContact N-O 3.5Å; F511-A520 PolarHBondContact O-N 2.99Å; A520-L529 WeakPolarHBondContact CA-O 3.5Å; A520-L594 HydrophobicContact CB-CD1 4.49Å; A520-L594 HydrophobicContact CB-CD2 3.98Å; A520-L594 HydrophobicContact CB-CG 4.47Å; A520-L594 WeakPolarHBondContact O-CD2 3.33Å; A520-L596 HydrophobicContact CB-CB 4.26Å; A520-L596 HydrophobicContact CB-CD1 4.42Å; A520-L596 HydrophobicContact CB-CD2 4.16Å; A520-V603 HydrophobicContact CB-CG2 4.17Å
521V98.9Very high98.3Very high2 Ų210 Ų101%0.0125%0.051CC..EExtended strand (participates in β ladder)trans-127.6142.4175.2-58.70000109.4V447 T465 K509 I510 L519 V528 L529 L531V447-V521 HydrophobicContact CG2-CG1 4.05Å; T465-V521 HydrophobicContact CG2-CG2 4.03Å; K509-V521 WeakPolarHBondContact O-CA 3.49Å; I510-V521 HydrophobicContact CG1-CG1 4.42Å; L519-V521 HydrophobicContact CD1-CG1 4.23Å; L519-V521 HydrophobicContact CD2-CG1 4.11Å; L519-V521 HydrophobicContact CG-CG1 3.96Å; V521-V528 CarbonylContact O-C 3.57Å; V521-V528 WeakPolarHBondContact O-CA 3.49Å; V521-L529 HydrophobicContact CG2-CB 3.79Å; V521-L529 HydrophobicContact CG2-CD1 4.34Å; V521-L529 PolarHBondContact N-O 2.86Å; V521-L529 PolarHBondContact O-N 3.01Å; V521-L531 HydrophobicContact CG2-CD1 3.79Å
522A98.8Very high98.3Very high1 Ų111.2 Ų11.21%0.0086%0.057CC..EExtended strand (participates in β ladder)trans-131.1140.8179.600000111Q508 K509 Q527 V528 V591 L594Q508-A522 PolarHBondContact N-O 2.88Å; K509-A522 HydrophobicContact CB-CB 4.23Å; K509-A522 PolarHBondContact N-O 3.02Å; K509-A522 PolarHBondContact O-N 3.06Å; A522-Q527 CarbonylContact C-O 3.59Å; A522-Q527 WeakPolarHBondContact CA-O 3.24Å; A522-V528 HydrophobicContact CB-CG2 4.01Å; A522-V591 HydrophobicContact CB-CB 3.69Å; A522-V591 HydrophobicContact CB-CG1 3.55Å; A522-V591 HydrophobicContact CB-CG2 4.01Å; A522-L594 HydrophobicContact CB-CD1 4.34Å; A522-L594 HydrophobicContact CB-CD2 4.16Å
523G97.4Very high98.3Very high1 Ų111.2 Ų11.21%0.016%0.057CC..EExtended strand (participates in β ladder)trans-112.9-175.3-172.400000115.6G506 Q527 V591G506-G523 CarbonylContact O-C 3.57Å; G506-G523 WeakPolarHBondContact O-CA 3.39Å; G523-Q527 PolarHBondContact N-O 2.68Å; G523-V591 PolarHBondContact O-N 3.16Å
524T96.8Very high98.2Very high29 Ų2913.9 Ų13.918%0.1787%0.071CC..THydrogen-bonded Turntrans-74.1-28.7-174.9-50.70000113.8P503 R504 G506 Q508 A589 V590P503-T524 VanDerWaalsContact O-CB 3.27Å; P503-T524 WeakPolarHBondContact O-CB 3.28Å; P503-T524 PolarHBondContact O-OG1 2.93Å; P503-T524 VanDerWaalsContact O-OG1 3.09Å; R504-T524 WeakPolarHBondContact O-CB 3.27Å; R504-T524 PolarHBondContact O-N 2.58Å; G506-T524 PolarHBondContact O-N 3.02Å; G506-T524 PolarHBondContact O-OG1 3.28Å; Q508-T524 PolarHBondContact NE2-OG1 3.27Å; T524-A589 CarbonylContact O-C 3.57Å; T524-V590 HydrophobicContact CG2-CG2 3.9Å; T524-V590 WeakPolarHBondContact O-CA 3.25Å; T524-V590 WeakPolarHBondContact O-CG2 3.39Å; T524-V590 PolarHBondContact O-N 3.28Å
525A96.2Very high98.2Very high1 Ų117.5 Ų17.51%0.0089%0.09CC..THydrogen-bonded Turntrans-10333.4-177.500000113.2R504 Q527 Q584 P588R504-A525 HydrophobicContact CB-CB 3.76Å; R504-A525 HydrophobicContact CG-CB 4.02Å; R504-A525 PolarHBondContact O-N 3.04Å; A525-Q527 VanDerWaalsContact CB-OE1 3.32Å; A525-Q527 PolarHBondContact O-N 2.92Å; A525-Q527 PolarHBondContact O-OE1 3Å; A525-Q584 PolarHBondContact O-NE2 2.87Å; A525-P588 CarbonylContact C-O 3.52Å; A525-P588 WeakPolarHBondContact CA-O 3.44Å; A525-P588 WeakPolarHBondContact O-CA 3.41Å; A525-P588 WeakPolarHBondContact O-CB 3.43Å
526G97.3Very high98.1Very high0 Ų022.1 Ų22.10%011%0.114CC..SBendtrans75.25.7174.800000115.3C585 A589G526-C585 WeakPolarHBondContact O-CB 3.47Å; G526-C585 PolarHBondContact O-N 3.33Å; G526-C585 PolarHBondContact O-SG 3.47Å; G526-A589 WeakPolarHBondContact CA-O 3.42Å; G526-A589 PolarHBondContact N-O 2.84Å
527Q98.4Very high98.1Very high6 Ų623 Ų233%0.02812%0.123CC..EExtended strand (participates in β ladder)trans-77.6133.7175.670.8-79.416.800111.5F469 R504 A522 G523 A525 L564 L582F469-Q527 HydrophobicContact CE2-CG 4.4Å; F469-Q527 HydrophobicContact CZ-CB 4.02Å; F469-Q527 HydrophobicContact CZ-CG 3.8Å; R504-Q527 PolarHBondContact O-NE2 2.82Å; A522-Q527 CarbonylContact C-O 3.59Å; A522-Q527 WeakPolarHBondContact CA-O 3.24Å; G523-Q527 PolarHBondContact N-O 2.68Å; A525-Q527 VanDerWaalsContact CB-OE1 3.32Å; A525-Q527 PolarHBondContact O-N 2.92Å; A525-Q527 PolarHBondContact O-OE1 3Å; Q527-L564 HydrophobicContact CG-CD1 4.25Å; Q527-L582 HydrophobicContact CB-CD1 3.78Å
528V98.9Very high98Very high0 Ų024 Ų240%013%0.131CC..EExtended strand (participates in β ladder)trans-127.5122173.5-178.10000108.3V521 A522 V583 V591 L594 V603 F605V521-V528 CarbonylContact O-C 3.57Å; V521-V528 WeakPolarHBondContact O-CA 3.49Å; A522-V528 HydrophobicContact CB-CG2 4.01Å; V528-V583 HydrophobicContact CB-CB 4.25Å; V528-V583 PolarHBondContact N-O 3.42Å; V528-V583 PolarHBondContact O-N 2.85Å; V528-V591 HydrophobicContact CG2-CG2 4.05Å; V528-L594 HydrophobicContact CG1-CD1 3.95Å; V528-V603 HydrophobicContact CG1-CG2 4.49Å; V528-F605 HydrophobicContact CG2-CB 3.95Å; V528-F605 HydrophobicContact CG2-CD1 4.46Å; V528-F605 HydrophobicContact CG2-CG 4.13Å
529L98.9Very high97.9Very high4 Ų429.4 Ų29.42%0.02116%0.157CC..EExtended strand (participates in β ladder)trans-108.3136.6176.9-68.4166.4000109.7T465 V468 A520 V521 L531 V542 P579 L582T465-L529 HydrophobicContact CG2-CD1 3.91Å; V468-L529 HydrophobicContact CG2-CD1 4.08Å; V468-L529 HydrophobicContact CG2-CD2 4.12Å; A520-L529 WeakPolarHBondContact CA-O 3.5Å; V521-L529 HydrophobicContact CG2-CB 3.79Å; V521-L529 HydrophobicContact CG2-CD1 4.34Å; V521-L529 PolarHBondContact N-O 2.86Å; V521-L529 PolarHBondContact O-N 3.01Å; L529-L531 HydrophobicContact CB-CD1 3.81Å; L529-V542 HydrophobicContact CD2-CG1 4.43Å; L529-P579 HydrophobicContact CD2-CB 4.17Å; L529-L582 HydrophobicContact CD2-CB 3.8Å; L529-L582 HydrophobicContact CD2-CD1 3.86Å; L529-L582 HydrophobicContact CD2-CG 4.36Å; L529-L582 HydrophobicContact CG-CD1 4.31Å
530V98.9Very high97.7Very high0 Ų032 Ų320%017%0.169CC..EExtended strand (participates in β ladder)trans-110.4127.9165.7-169.10000108.1Y518 L519 F580 V581 V603 H616Y518-V530 HydrophobicContact CD1-CG1 4.42Å; L519-V530 WeakPolarHBondContact O-CA 3.41Å; V530-F580 HydrophobicContact CB-CE1 4.32Å; V530-F580 HydrophobicContact CB-CE2 4.4Å; V530-F580 HydrophobicContact CB-CZ 3.89Å; V530-F580 HydrophobicContact CG1-CE1 3.94Å; V530-F580 HydrophobicContact CG1-CE2 4.45Å; V530-F580 HydrophobicContact CG1-CZ 3.54Å; V530-F580 PolarHBondContact O-N 3.43Å; V530-V581 HydrophobicContact CB-CG1 3.73Å; V530-V581 HydrophobicContact CG2-CG1 4.01Å; V530-V581 PolarHBondContact N-O 2.96Å; V530-V603 HydrophobicContact CG2-CB 4.35Å; V530-V603 HydrophobicContact CG2-CG1 3.96Å; V530-H616 HydrophobicContact CB-CB 4.45Å; V530-H616 HydrophobicContact CG1-CB 4.36Å; V530-H616 HydrophobicContact CG2-CB 4.2Å
531L98.8Very high97.6Very high1 Ų134.9 Ų34.91%0.00519%0.193CC..EExtended strand (participates in β ladder)trans-126.8152.9-173.3-5291000110.3L463 Y518 L519 V521 L529 F577 Q578 P579L463-L531 HydrophobicContact CD1-CD2 3.73Å; L463-L531 HydrophobicContact CD2-CD2 3.7Å; L463-L531 HydrophobicContact CG-CD2 4.35Å; Y518-L531 WeakPolarHBondContact CA-O 3.39Å; Y518-L531 WeakPolarHBondContact CD1-O 3.16Å; L519-L531 HydrophobicContact CB-CB 4.34Å; L519-L531 HydrophobicContact CD2-CD1 4.31Å; L519-L531 HydrophobicContact CG-CD1 4.39Å; L519-L531 PolarHBondContact N-O 2.78Å; L519-L531 PolarHBondContact O-N 3.49Å; V521-L531 HydrophobicContact CG2-CD1 3.79Å; L529-L531 HydrophobicContact CB-CD1 3.81Å; L531-F577 HydrophobicContact CB-CB 4.14Å; L531-F577 HydrophobicContact CD2-CB 4.15Å; L531-F577 WeakPolarHBondContact CD2-O 3.27Å; L531-Q578 VanDerWaalsContact CA-O 3.26Å; L531-Q578 WeakPolarHBondContact CA-O 3.44Å; L531-P579 HydrophobicContact CD2-CB 4Å; L531-P579 HydrophobicContact CD2-CG 4.34Å; L531-P579 HydrophobicContact CG-CB 3.91Å
532E98.5Very high97.5Very high80 Ų8035.9 Ų35.937%0.37420%0.199SC..EExtended strand (participates in β ladder)trans-124141.9174.8-169.9164.6179.700110.1Y518 N534 F577 Q578 F580Y518-E532 HydrophobicContact CD1-CB 4.06Å; Y518-E532 HydrophobicContact CD1-CG 4.25Å; Y518-E532 HydrophobicContact CE1-CB 3.74Å; Y518-E532 HydrophobicContact CE1-CG 3.77Å; Y518-E532 WeakPolarHBondContact CE1-OE2 3.36Å; Y518-E532 VanDerWaalsContact CZ-OE2 3.32Å; Y518-E532 VanDerWaalsContact OH-CD 3.25Å; Y518-E532 PolarHBondContact OH-OE1 3.02Å; Y518-E532 PolarHBondContact OH-OE2 2.84Å; E532-N534 PolarHBondContact O-N 3Å; E532-F577 WeakPolarHBondContact O-CA 3.39Å; E532-Q578 PolarHBondContact N-O 2.59Å; E532-Q578 PolarHBondContact O-N 2.91Å; E532-F580 HydrophobicContact CB-CD1 4.41Å; E532-F580 HydrophobicContact CB-CE1 4.28Å
533L98.4Very high97.4Very high6 Ų639.8 Ų39.83%0.03122%0.217CC..EExtended strand (participates in β ladder)trans-73.4120174.3-178.562.7000110.5L400 R403 I404 G517 F577L400-L533 HydrophobicContact CD1-CD2 3.35Å; R403-L533 HydrophobicContact CB-CD2 3.69Å; R403-L533 PolarHBondContact NH2-O 2.74Å; I404-L533 HydrophobicContact CG1-CD2 4.14Å; G517-L533 PolarHBondContact O-N 2.83Å; L533-F577 HydrophobicContact CB-CD1 4.16Å; L533-F577 HydrophobicContact CB-CE1 3.91Å; L533-F577 HydrophobicContact CB-CZ 4.15Å; L533-F577 HydrophobicContact CD1-CD2 4.07Å; L533-F577 HydrophobicContact CD1-CE2 4.01Å; L533-F577 HydrophobicContact CD1-CG 4.48Å; L533-F577 HydrophobicContact CD1-CZ 4.35Å
534N98.2Very high97.4Very high61 Ų6143.4 Ų43.433%0.32623%0.234SC..EExtended strand (participates in β ladder)trans-120.3140.2176.4-163.9-7.8000110.6E532 E536 G576 Q578E532-N534 PolarHBondContact O-N 3Å; N534-E536 PolarHBondContact OD1-N 2.82Å; N534-G576 PolarHBondContact N-O 2.96Å; N534-G576 PolarHBondContact O-N 2.94Å; N534-Q578 HydrophobicContact CB-CG 4.33Å; N534-Q578 VanDerWaalsContact CB-OE1 3.3Å; N534-Q578 PolarHBondContact ND2-OE1 2.87Å
535D97.3Very high97.5Very high84 Ų8443.3 Ų43.345%0.44923%0.233SC..SBendtrans-85.1-17.2-176.8-55.7-34.2000112R403R403-D535 IonicContact CZ-OD1 2.69Å; R403-D535 IonicContact CZ-OD2 2.81Å; R403-D535 IonicContact NE-OD1 3.29Å; R403-D535 PolarHBondContact NE-OD1 2.79Å; R403-D535 IonicContact NE-OD2 3.46Å; R403-D535 PolarHBondContact NE-OD2 2.83Å; R403-D535 IonicContact NH2-OD1 3.36Å; R403-D535 PolarHBondContact NH2-OD1 2.89Å; R403-D535 VanDerWaalsContact NH2-OD1 3.07Å; R403-D535 IonicContact NH2-OD2 3.25Å
536E96.7Very high97.6Very high147 Ų14748 Ų4869%0.68725%0.254SS*.SBendtrans-118.2159.7179-63.9-171.317300111.9N534 Q578N534-E536 PolarHBondContact OD1-N 2.82Å; E536-Q578 PolarHBondContact O-NE2 3.41Å
537A96.6Very high97.6Very high47 Ų4748 Ų4839%0.38826%0.255SS..  trans-68.1142.7173.700000109.3F573 P575A537-F573 VanDerWaalsContact CA-O 3.3Å; A537-F573 WeakPolarHBondContact CA-O 3.14Å; A537-F573 WeakPolarHBondContact CB-O 3.33Å; A537-P575 HydrophobicContact CB-CG 4.35Å
538A96.7Very high97.5Very high22 Ų2250.6 Ų50.618%0.18227%0.269CS..EExtended strand (participates in β ladder)trans-133.6145178.600000110.9F573A538-F573 PolarHBondContact N-O 3.2Å; A538-F573 PolarHBondContact O-N 2.78Å
539E96.5Very high97.4Very high126 Ų12650.7 Ų50.759%0.58927%0.269SS*.EExtended strand (participates in β ladder)trans-110.9110.8170-175.9169.9158.800108.1P570 V571E539-P570 HydrophobicContact CG-CB 3.92Å; E539-V571 WeakPolarHBondContact CA-O 3.45Å
540Q95.6Very high97Very high55 Ų5551.1 Ų51.126%0.25727%0.271SS..EExtended strand (participates in β ladder)trans-147148.3-17464.6-173.9-61.600111.4V571 F573Q540-V571 PolarHBondContact N-O 3.46Å; Q540-V571 VanDerWaalsContact N-O 3.07Å; Q540-V571 PolarHBondContact O-N 3.19Å; Q540-F573 HydrophobicContact CG-CD2 4.05Å; Q540-F573 HydrophobicContact CG-CE2 4Å
541A94.9Very high96.5Very high60 Ų6056.3 Ų56.350%0.49630%0.296SS..EExtended strand (participates in β ladder)trans-80.4136.9171.900000109.7
542V97.6Very high95.8Very high23 Ų2361.5 Ų61.514%0.13932%0.324CS..  trans-89.2110.5174.9-175.10000108.1V468 L529 Q544 F573 P579 L582V468-V542 HydrophobicContact CG1-CG2 4.03Å; L529-V542 HydrophobicContact CD2-CG1 4.43Å; V542-Q544 PolarHBondContact O-N 3.24Å; V542-F573 HydrophobicContact CG2-CE2 4.13Å; V542-F573 HydrophobicContact CG2-CZ 3.83Å; V542-P579 HydrophobicContact CG2-CB 4.37Å; V542-P579 HydrophobicContact CG2-CG 4.11Å; V542-L582 HydrophobicContact CG1-CB 3.87Å
543E97.1Very high94.9Very high82 Ų8260.6 Ų60.638%0.38332%0.319SS..EExtended strand (participates in β ladder)trans-68.1122.5-178.6-168.8173.2157.100110.2F580 V581 L582 R619E543-F580 PolarHBondContact N-O 3.22Å; E543-V581 WeakPolarHBondContact O-CA 3.21Å; E543-V581 WeakPolarHBondContact O-CG2 3.47Å; E543-L582 PolarHBondContact O-N 3.16Å; E543-R619 WeakPolarHBondContact OE2-CD 3.13Å; E543-R619 IonicContact OE2-NE 2.82Å; E543-R619 IonicContact OE2-NH1 3.73Å; E543-R619 PolarHBondContact OE2-NH1 3.36Å
544Q97.2Very high93.9Very high78 Ų7869.2 Ų69.236%0.36436%0.36SS..EExtended strand (participates in β ladder)trans-96.1124.6179.6-178.8169.945.500110.5V542 L582V542-Q544 PolarHBondContact O-N 3.24Å; Q544-L582 CarbonylContact C-O 3.57Å; Q544-L582 WeakPolarHBondContact CA-O 3.38Å; Q544-L582 HydrophobicContact CG-CD2 4.28Å; Q544-L582 HydrophobicContact CG-CG 4.45Å
545V98.3Very high92.9Very high27 Ų2770 Ų7016%0.16438%0.381CS..EExtended strand (participates in β ladder)trans-122.8130.9175.2-172.10000109.9L582 V583 Q584 F614V545-L582 PolarHBondContact N-O 2.91Å; V545-V583 CarbonylContact O-C 3.48Å; V545-V583 WeakPolarHBondContact O-CA 3.13Å; V545-Q584 PolarHBondContact O-N 3.35Å; V545-F614 HydrophobicContact CB-CE2 3.79Å; V545-F614 HydrophobicContact CB-CZ 4.25Å; V545-F614 HydrophobicContact CG1-CE2 3.82Å; V545-F614 HydrophobicContact CG2-CE2 3.87Å; V545-F614 HydrophobicContact CG2-CZ 3.95Å
546E98.2Very high92.1Very high98 Ų9868.4 Ų68.446%0.45837%0.37SS..EExtended strand (participates in β ladder)trans-87.7137.6176.4-168.2164.9137.300111R563 Q584 Q586E546-R563 IonicContact OE2-NH1 3.93Å; E546-R563 PolarHBondContact OE2-NH1 3.03Å; E546-Q584 WeakPolarHBondContact CA-O 3.29Å; E546-Q586 HydrophobicContact CG-CB 4.1Å
547A97.9Very high91.3Very high1 Ų171.4 Ų71.41%0.00838%0.375CS..EExtended strand (participates in β ladder)trans-120.192.7175.500000109.7L549 V583 Q584 Q586 F605A547-L549 PolarHBondContact O-N 3.16Å; A547-V583 HydrophobicContact CB-CG1 3.88Å; A547-Q584 PolarHBondContact N-O 2.9Å; A547-Q586 PolarHBondContact O-N 3.11Å; A547-F605 HydrophobicContact CB-CE2 3.81Å; A547-F605 HydrophobicContact CB-CZ 3.59Å
548D97Very high90.7Very high61 Ų6173.1 Ų73.133%0.32637%0.371SS..EExtended strand (participates in β ladder)trans-75.8101.2178-174.37.9000111.7L550 Q551 Q586 V624D548-L550 PolarHBondContact O-N 3.24Å; D548-L550 WeakPolarHBondContact OD1-CA 3.4Å; D548-L550 PolarHBondContact OD1-N 2.72Å; D548-Q551 HydrophobicContact CB-CB 4.38Å; D548-Q551 PolarHBondContact OD1-N 3.41Å; D548-Q551 WeakPolarHBondContact OD2-CA 3.45Å; D548-Q551 PolarHBondContact OD2-N 3.04Å; D548-Q586 HydrophobicContact CB-CB 4.46Å; D548-V624 WeakPolarHBondContact O-CG1 3.43Å
549L95.3Very high90Very high1 Ų178 Ų781%0.00539%0.388CS..THydrogen-bonded Turntrans-72.2-12.4178.7-56.2-178.6000112.9A547 C585 Q586 F605 T607 V624 C626A547-L549 PolarHBondContact O-N 3.16Å; L549-C585 HydrophobicContact CD1-CB 4.32Å; L549-Q586 WeakPolarHBondContact CB-O 3.46Å; L549-Q586 PolarHBondContact N-O 3.16Å; L549-F605 HydrophobicContact CD2-CE2 4.27Å; L549-T607 HydrophobicContact CD1-CG2 3.64Å; L549-T607 WeakPolarHBondContact CD1-OG1 3.25Å; L549-V624 HydrophobicContact CB-CG1 4.3Å; L549-V624 HydrophobicContact CD2-CG1 3.27Å; L549-V624 HydrophobicContact CG-CG1 4.27Å; L549-C626 VanDerWaalsContact O-CB 3.28Å; L549-C626 WeakPolarHBondContact O-CB 3.32Å
550L91.3Very high89.3Confident13 Ų1373.3 Ų73.37%0.06837%0.373CS..THydrogen-bonded Turntrans-117.417.7-176.8-61.6-177.5000112.7D548 D552 Q553 Y556 P587 H609 L628D548-L550 PolarHBondContact O-N 3.24Å; D548-L550 WeakPolarHBondContact OD1-CA 3.4Å; D548-L550 PolarHBondContact OD1-N 2.72Å; L550-D552 PolarHBondContact O-N 3.39Å; L550-Q553 HydrophobicContact CB-CB 4.34Å; L550-Q553 WeakPolarHBondContact O-CA 3.46Å; L550-Q553 PolarHBondContact O-N 2.85Å; L550-Y556 HydrophobicContact CD1-CD1 3.19Å; L550-Y556 HydrophobicContact CD1-CD2 4.4Å; L550-Y556 HydrophobicContact CD1-CE1 3.72Å; L550-Y556 HydrophobicContact CD1-CG 3.59Å; L550-P587 HydrophobicContact CD1-CG 3.48Å; L550-P587 VanDerWaalsContact CD1-CG 3.48Å; L550-P587 HydrophobicContact CG-CG 4.24Å; L550-H609 HydrophobicContact CD2-CB 4.21Å; L550-L628 HydrophobicContact CD2-CD1 3.85Å
551Q87.7Confident88.7Confident110 Ų11075.5 Ų75.551%0.51438%0.384SS..THydrogen-bonded Turntrans-50-30.1-179.860.2170.937.500114.3D548D548-Q551 HydrophobicContact CB-CB 4.38Å; D548-Q551 PolarHBondContact OD1-N 3.41Å; D548-Q551 WeakPolarHBondContact OD2-CA 3.45Å; D548-Q551 PolarHBondContact OD2-N 3.04Å
552D83.9Confident88.5Confident110 Ų11079.9 Ų79.959%0.58839%0.394SS*.THydrogen-bonded Turntrans-97.711.9-179.5-53.8-47.6000112.9L550L550-D552 PolarHBondContact O-N 3.39Å
553Q81Confident88.4Confident61 Ų6182.8 Ų82.829%0.28540%0.402SS..  trans-130.8111.6-175.2-65.6-67-73.300111.3L550L550-Q553 HydrophobicContact CB-CB 4.34Å; L550-Q553 WeakPolarHBondContact O-CA 3.46Å; L550-Q553 PolarHBondContact O-N 2.85Å
554E77.1Confident88.3Confident187 Ų18779 Ų7987%0.87439%0.385SS*.  trans-87.8151.6175.7-62.9-176.9179.100112Y556E554-Y556 PolarHBondContact O-N 3.25Å
555G77.5Confident88.3Confident76 Ų7677.9 Ų77.978%0.78439%0.389SS*.SBendtrans86.5-8.517100000116.6
556Y79.9Confident88.2Confident51 Ų5177.6 Ų77.620%0.239%0.389CS..  trans-69.8132175.9-176.3-93.1000111.8L550 E554 W558 P587 H609 L636L550-Y556 HydrophobicContact CD1-CD1 3.19Å; L550-Y556 HydrophobicContact CD1-CD2 4.4Å; L550-Y556 HydrophobicContact CD1-CE1 3.72Å; L550-Y556 HydrophobicContact CD1-CG 3.59Å; E554-Y556 PolarHBondContact O-N 3.25Å; Y556-W558 HydrophobicContact CE1-CB 4.44Å; Y556-W558 HydrophobicContact CE1-CE3 4.44Å; Y556-P587 HydrophobicContact CD1-CG 4.12Å; Y556-P587 HydrophobicContact CE1-CG 3.66Å; Y556-H609 AromaticContact CE1-NE2 3.98Å; Y556-H609 AromaticContact CZ-CD2 3.94Å; Y556-H609 AromaticContact CZ-NE2 3.53Å; Y556-H609 PolarHBondContact OH-NE2 3.07Å; Y556-L636 HydrophobicContact CE2-CB 4.25Å; Y556-L636 HydrophobicContact CE2-CD1 4.32Å
557R79.4Confident88Confident210 Ų21076.6 Ų76.679%0.79238%0.381SS*.  trans-117.3123.6173.9-69.4-174.1178.2-176.4-0111.1
558W85.2Confident87.6Confident83 Ų8382.3 Ų82.331%0.31442%0.421SS..  trans-69.7130.6174.6177.9-116.1000111.4Y556 G560 H561 P587 P588 A589 H609Y556-W558 HydrophobicContact CE1-CB 4.44Å; Y556-W558 HydrophobicContact CE1-CE3 4.44Å; W558-G560 VanDerWaalsContact CE2-CA 3.42Å; W558-G560 VanDerWaalsContact CZ2-CA 3.49Å; W558-G560 VanDerWaalsContact NE1-C 3.28Å; W558-G560 PolarHBondContact NE1-O 2.89Å; W558-H561 PolarHBondContact NE1-O 2.94Å; W558-P587 HydrophobicContact CB-CB 4.23Å; W558-P587 HydrophobicContact CD2-CB 3.76Å; W558-P587 HydrophobicContact CE3-CB 3.56Å; W558-P587 HydrophobicContact CE3-CG 4.35Å; W558-P587 HydrophobicContact CG-CB 4.09Å; W558-P587 HydrophobicContact CZ3-CB 4.17Å; W558-P588 HydrophobicContact CZ2-CG 4.33Å; W558-P588 WeakPolarHBondContact CZ2-O 3.13Å; W558-A589 HydrophobicContact CH2-CB 3.71Å; W558-A589 HydrophobicContact CZ3-CB 3.97Å; W558-H609 AromaticContact CZ3-CE1 3.81Å
559K81.1Confident87.4Confident125 Ų12581.2 Ų81.254%0.54342%0.424SS..  trans-120.422179.4-59.9-176.3-171.6175.50112.9E637K559-E637 PolarHBondContact NZ-O 3.14Å
560G81.2Confident87.4Confident27 Ų2785.1 Ų85.128%0.27845%0.45SS..SBendtrans-109.4-161.6-178.800000113.2W558W558-G560 VanDerWaalsContact CE2-CA 3.42Å; W558-G560 VanDerWaalsContact CZ2-CA 3.49Å; W558-G560 VanDerWaalsContact NE1-C 3.28Å; W558-G560 PolarHBondContact NE1-O 2.89Å
561H83.6Confident87.6Confident102 Ų10285.5 Ų85.547%0.47245%0.453SS..PPolyproline II helixtrans-61.7140.3175.3-74.7-76.7000111.4R504 W558 P588R504-H561 HydrophobicContact CG-CB 3.9Å; W558-H561 PolarHBondContact NE1-O 2.94Å; H561-P588 WeakPolarHBondContact O-CG 3.37Å
562E92.1Very high88Confident152 Ų15288.7 Ų88.771%0.7146%0.46SS*.PPolyproline II helixtrans-67.8156.8171.6-63.6-174.6170.300111.3R504R504-E562 VanDerWaalsContact CD-O 3.26Å; R504-E562 WeakPolarHBondContact CD-O 3.41Å; R504-E562 PolarHBondContact NH1-O 3Å
563R94.9Very high88.6Confident83 Ų8383.6 Ų83.631%0.31343%0.433SS..PPolyproline II helixtrans-56.9150.9172.764.2-173.2-88.7-178.4-7.4110.5E546 Q584 P588E546-R563 IonicContact OE2-NH1 3.93Å; E546-R563 PolarHBondContact OE2-NH1 3.03Å; R563-Q584 HydrophobicContact CB-CG 4.23Å; R563-P588 HydrophobicContact CB-CB 3.98Å; R563-P588 HydrophobicContact CB-CG 4.36Å
564L95.4Very high89.4Confident4 Ų483.1 Ų83.12%0.02143%0.43CS..PPolyproline II helixtrans-69.9139.4172.1-73.5163.7000110.1F469 R504 L505 Q527 A566F469-L564 HydrophobicContact CD1-CB 3.5Å; F469-L564 VanDerWaalsContact CD1-CB 3.5Å; F469-L564 HydrophobicContact CD1-CD1 4.22Å; F469-L564 HydrophobicContact CD1-CG 4.44Å; F469-L564 HydrophobicContact CD2-CD1 4.09Å; F469-L564 HydrophobicContact CE1-CB 3.73Å; F469-L564 HydrophobicContact CE1-CD1 4.11Å; F469-L564 HydrophobicContact CE2-CD1 3.97Å; F469-L564 HydrophobicContact CG-CB 4.06Å; F469-L564 HydrophobicContact CG-CD1 4.23Å; F469-L564 HydrophobicContact CZ-CB 4.45Å; F469-L564 HydrophobicContact CZ-CD1 4Å; R504-L564 HydrophobicContact CB-CD1 4.26Å; R504-L564 HydrophobicContact CB-CD2 3.92Å; R504-L564 HydrophobicContact CB-CG 4.04Å; L505-L564 HydrophobicContact CD2-CD1 3.79Å; L505-L564 HydrophobicContact CD2-CD2 4.28Å; L505-L564 HydrophobicContact CG-CD1 4.47Å; Q527-L564 HydrophobicContact CG-CD1 4.25Å; L564-A566 PolarHBondContact O-N 2.66Å
565A96.2Very high90.4Very high54 Ų5475.2 Ų75.245%0.44640%0.395SS..  trans-74114.7174.500000109.1F469 L470F469-A565 CarbonylContact C-O 3.45Å; F469-A565 VanDerWaalsContact CA-O 3.23Å; F469-A565 WeakPolarHBondContact CA-O 3.38Å; L470-A565 HydrophobicContact CB-CB 4.2Å; L470-A565 PolarHBondContact N-O 3.17Å
566A95.8Very high91.4Very high20 Ų2071.6 Ų71.617%0.16536%0.358CS..BIsolated β-bridgetrans-78.3144.6177.300000110.7V468 L564 S568 L582V468-A566 WeakPolarHBondContact O-CA 3.42Å; L564-A566 PolarHBondContact O-N 2.66Å; A566-S568 PolarHBondContact O-N 3.26Å; A566-L582 HydrophobicContact CB-CD2 3.72Å
567R93.9Very high92.3Very high77 Ų7769.3 Ų69.329%0.29135%0.349SS..PPolyproline II helixtrans-65.9131.6171.1-68.9-166.2-179-112.71.1109.4R467 V468 F469 L470 D474 V571R467-R567 WeakPolarHBondContact O-CD 3.38Å; V468-R567 PolarHBondContact O-N 3.33Å; F469-R567 PolarHBondContact O-NE 2.95Å; L470-R567 HydrophobicContact CD2-CG 3.73Å; L470-R567 HydrophobicContact CG-CG 3.91Å; D474-R567 IonicContact OD1-CZ 2.7Å; D474-R567 IonicContact OD1-NH1 2.89Å; D474-R567 IonicContact OD1-NH2 3.45Å; D474-R567 PolarHBondContact OD1-NH2 3.2Å; R567-V571 HydrophobicContact CB-CG2 3.99Å
568S90.6Very high93.2Very high121 Ų12159.5 Ų59.585%0.84631%0.312SS*.PPolyproline II helixtrans-89.5140.9173.3-63.20000109.9A566A566-S568 PolarHBondContact O-N 3.26Å
569G93Very high93.8Very high39 Ų3955.8 Ų55.840%0.40230%0.299SS..SBendtrans86-173.8-179.600000114.2
570P94.3Very high94.6Very high83 Ų8350.9 Ų50.954%0.53928%0.277SS..EExtended strand (participates in β ladder)trans-70.8141.9-178.428.9-33.4000112.2E539E539-P570 HydrophobicContact CG-CB 3.92Å
571V95.6Very high95.5Very high21 Ų2149.6 Ų49.613%0.12726%0.264CS..EExtended strand (participates in β ladder)trans-121.6136.1174179.40000108.4E539 Q540 R567 F573E539-V571 WeakPolarHBondContact CA-O 3.45Å; Q540-V571 PolarHBondContact N-O 3.46Å; Q540-V571 VanDerWaalsContact N-O 3.07Å; Q540-V571 PolarHBondContact O-N 3.19Å; R567-V571 HydrophobicContact CB-CG2 3.99Å; V571-F573 HydrophobicContact CB-CE1 4.46Å; V571-F573 HydrophobicContact CB-CE2 3.81Å; V571-F573 HydrophobicContact CB-CZ 3.71Å; V571-F573 HydrophobicContact CG1-CE1 3.91Å; V571-F573 HydrophobicContact CG1-CE2 4.07Å; V571-F573 HydrophobicContact CG1-CZ 3.67Å; V571-F573 VanDerWaalsContact O-CD2 3.3Å; V571-F573 WeakPolarHBondContact O-CD2 3.32Å; V571-F573 WeakPolarHBondContact O-CE2 3.17Å
572R96.4Very high96.2Very high176 Ų17644.8 Ų44.866%0.66424%0.242SC*.EExtended strand (participates in β ladder)trans-79.7125.6173.6-172.1-179.7179.396.3-0.5110.1
573F97.2Very high96.5Very high4 Ų437.6 Ų37.62%0.01821%0.208CC..EExtended strand (participates in β ladder)trans-115.1137.9174.1-59.2-78.6000110.3R467 V468 A537 A538 Q540 V542 V571 Q578 P579R467-F573 HydrophobicContact CB-CE1 4.13Å; V468-F573 HydrophobicContact CG1-CE1 4.1Å; V468-F573 HydrophobicContact CG1-CZ 4.06Å; A537-F573 VanDerWaalsContact CA-O 3.3Å; A537-F573 WeakPolarHBondContact CA-O 3.14Å; A537-F573 WeakPolarHBondContact CB-O 3.33Å; A538-F573 PolarHBondContact N-O 3.2Å; A538-F573 PolarHBondContact O-N 2.78Å; Q540-F573 HydrophobicContact CG-CD2 4.05Å; Q540-F573 HydrophobicContact CG-CE2 4Å; V542-F573 HydrophobicContact CG2-CE2 4.13Å; V542-F573 HydrophobicContact CG2-CZ 3.83Å; V571-F573 HydrophobicContact CB-CE1 4.46Å; V571-F573 HydrophobicContact CB-CE2 3.81Å; V571-F573 HydrophobicContact CB-CZ 3.71Å; V571-F573 HydrophobicContact CG1-CE1 3.91Å; V571-F573 HydrophobicContact CG1-CE2 4.07Å; V571-F573 HydrophobicContact CG1-CZ 3.67Å; V571-F573 VanDerWaalsContact O-CD2 3.3Å; V571-F573 WeakPolarHBondContact O-CD2 3.32Å; V571-F573 WeakPolarHBondContact O-CE2 3.17Å; F573-Q578 HydrophobicContact CB-CB 4.4Å; F573-Q578 HydrophobicContact CB-CG 3.79Å; F573-Q578 HydrophobicContact CG-CG 4.47Å; F573-P579 HydrophobicContact CD1-CG 4.29Å; F573-P579 HydrophobicContact CE1-CG 3.59Å; F573-P579 HydrophobicContact CE2-CG 4.22Å; F573-P579 HydrophobicContact CZ-CG 3.55Å
574E97Very high96.7Very high51 Ų5133.6 Ų33.624%0.23819%0.193CC..  trans-67.2165.6168.882.1-156.6125.400111Q411 R467 Q578Q411-E574 PolarHBondContact NE2-OE1 3.12Å; R467-E574 IonicContact CZ-OE1 3.88Å; R467-E574 VanDerWaalsContact CZ-OE1 3.31Å; R467-E574 IonicContact NH1-OE1 3.66Å; R467-E574 PolarHBondContact NH1-OE1 2.77Å; R467-E574 IonicContact NH2-OE1 3.99Å; R467-E574 PolarHBondContact NH2-OE1 2.78Å; E574-Q578 PolarHBondContact O-NE2 3.18Å
575P98.3Very high96.8Very high21 Ų2133.4 Ų33.414%0.13619%0.192CC..SBendtrans-54.4144171.4-27.539.4000112.2A537A537-P575 HydrophobicContact CB-CG 4.35Å
576G98.4Very high96.8Very high0 Ų033.7 Ų33.70%018%0.184CC..EExtended strand (participates in β ladder)trans127.5-150.6-173.600000112.4N534 Q578N534-G576 PolarHBondContact N-O 2.96Å; N534-G576 PolarHBondContact O-N 2.94Å; G576-Q578 PolarHBondContact O-N 3.11Å
577F98.7Very high96.7Very high2 Ų232.9 Ų32.91%0.00918%0.178CC..EExtended strand (participates in β ladder)trans-80.2110.9-178.9-72.6-89.3000110.6I404 F449 Y461 L463 L512 G517 L519 L531 E532 L533I404-F577 HydrophobicContact CD1-CE2 4.47Å; I404-F577 HydrophobicContact CD1-CZ 4.48Å; I404-F577 HydrophobicContact CG1-CE2 4.18Å; I404-F577 HydrophobicContact CG1-CZ 4.48Å; F449-F577 HydrophobicContact CD1-CE2 4.31Å; F449-F577 HydrophobicContact CE1-CD2 4.21Å; F449-F577 AromaticContact CE1-CE2 3.42Å; F449-F577 HydrophobicContact CE1-CE2 3.42Å; F449-F577 VanDerWaalsContact CE1-CE2 3.42Å; F449-F577 AromaticContact CE1-CZ 3.81Å; F449-F577 HydrophobicContact CE1-CZ 3.81Å; F449-F577 HydrophobicContact CE2-CD2 4.28Å; F449-F577 HydrophobicContact CE2-CE2 4.28Å; F449-F577 AromaticContact CZ-CD2 3.73Å; F449-F577 HydrophobicContact CZ-CD2 3.73Å; F449-F577 AromaticContact CZ-CE2 3.4Å; F449-F577 HydrophobicContact CZ-CE2 3.4Å; F449-F577 VanDerWaalsContact CZ-CE2 3.4Å; F449-F577 HydrophobicContact CZ-CG 4.5Å; F449-F577 AromaticContact CZ-CZ 3.96Å; F449-F577 HydrophobicContact CZ-CZ 3.96Å; Y461-F577 HydrophobicContact CD1-CD2 4.14Å; Y461-F577 HydrophobicContact CE1-CB 4.5Å; Y461-F577 AromaticContact CE1-CD2 3.66Å; Y461-F577 HydrophobicContact CE1-CD2 3.66Å; Y461-F577 HydrophobicContact CE1-CE2 4.47Å; Y461-F577 PolarHBondContact OH-N 3.2Å; L463-F577 HydrophobicContact CD1-CB 4.3Å; L463-F577 WeakPolarHBondContact CD1-O 3.21Å; L463-F577 HydrophobicContact CD2-CB 4.49Å; L512-F577 HydrophobicContact CD1-CE1 3.85Å; L512-F577 HydrophobicContact CD1-CZ 3.84Å; G517-F577 WeakPolarHBondContact O-CE1 3.39Å; L519-F577 HydrophobicContact CB-CD1 3.56Å; L519-F577 HydrophobicContact CB-CE1 3.72Å; L519-F577 HydrophobicContact CB-CG 4.45Å; L519-F577 HydrophobicContact CD2-CB 4.13Å; L519-F577 HydrophobicContact CD2-CD1 3.81Å; L519-F577 HydrophobicContact CD2-CD2 4.46Å; L519-F577 HydrophobicContact CD2-CE1 4.31Å; L519-F577 HydrophobicContact CD2-CG 3.88Å; L519-F577 HydrophobicContact CG-CD1 4.34Å; L531-F577 HydrophobicContact CB-CB 4.14Å; L531-F577 HydrophobicContact CD2-CB 4.15Å; L531-F577 WeakPolarHBondContact CD2-O 3.27Å; E532-F577 WeakPolarHBondContact O-CA 3.39Å; L533-F577 HydrophobicContact CB-CD1 4.16Å; L533-F577 HydrophobicContact CB-CE1 3.91Å; L533-F577 HydrophobicContact CB-CZ 4.15Å; L533-F577 HydrophobicContact CD1-CD2 4.07Å; L533-F577 HydrophobicContact CD1-CE2 4.01Å; L533-F577 HydrophobicContact CD1-CG 4.48Å; L533-F577 HydrophobicContact CD1-CZ 4.35Å
578Q98.6Very high96.8Very high5 Ų529.5 Ų29.52%0.02317%0.165CC..EExtended strand (participates in β ladder)trans-107.5125.3-174.8-62.9172.4-7.800110L531 E532 N534 E536 F573 E574 G576L531-Q578 VanDerWaalsContact CA-O 3.26Å; L531-Q578 WeakPolarHBondContact CA-O 3.44Å; E532-Q578 PolarHBondContact N-O 2.59Å; E532-Q578 PolarHBondContact O-N 2.91Å; N534-Q578 HydrophobicContact CB-CG 4.33Å; N534-Q578 VanDerWaalsContact CB-OE1 3.3Å; N534-Q578 PolarHBondContact ND2-OE1 2.87Å; E536-Q578 PolarHBondContact O-NE2 3.41Å; F573-Q578 HydrophobicContact CB-CB 4.4Å; F573-Q578 HydrophobicContact CB-CG 3.79Å; F573-Q578 HydrophobicContact CG-CG 4.47Å; E574-Q578 PolarHBondContact O-NE2 3.18Å; G576-Q578 PolarHBondContact O-N 3.11Å
579P98.4Very high96.9Very high5 Ų523.8 Ų23.83%0.03213%0.126CC..EExtended strand (participates in β ladder)trans-75.3135.8178.630-30.8000110.5V468 L529 L531 V542 F573V468-P579 HydrophobicContact CG1-CB 4.18Å; V468-P579 HydrophobicContact CG1-CG 3.46Å; V468-P579 VanDerWaalsContact CG1-CG 3.46Å; L529-P579 HydrophobicContact CD2-CB 4.17Å; L531-P579 HydrophobicContact CD2-CB 4Å; L531-P579 HydrophobicContact CD2-CG 4.34Å; L531-P579 HydrophobicContact CG-CB 3.91Å; V542-P579 HydrophobicContact CG2-CB 4.37Å; V542-P579 HydrophobicContact CG2-CG 4.11Å; F573-P579 HydrophobicContact CD1-CG 4.29Å; F573-P579 HydrophobicContact CE1-CG 3.59Å; F573-P579 HydrophobicContact CE2-CG 4.22Å; F573-P579 HydrophobicContact CZ-CG 3.55Å
580F98.3Very high97Very high21 Ų2124.9 Ų24.99%0.09212%0.124CC..EExtended strand (participates in β ladder)trans-117.3-15.4174.660.9-96.3000112.7Y518 V530 E532 E543 H616Y518-F580 HydrophobicContact CD1-CE1 4.1Å; Y518-F580 HydrophobicContact CD1-CZ 4.41Å; Y518-F580 AromaticContact CE1-CE1 3.75Å; Y518-F580 HydrophobicContact CE1-CE1 3.75Å; Y518-F580 HydrophobicContact CE1-CZ 4.04Å; V530-F580 HydrophobicContact CB-CE1 4.32Å; V530-F580 HydrophobicContact CB-CE2 4.4Å; V530-F580 HydrophobicContact CB-CZ 3.89Å; V530-F580 HydrophobicContact CG1-CE1 3.94Å; V530-F580 HydrophobicContact CG1-CE2 4.45Å; V530-F580 HydrophobicContact CG1-CZ 3.54Å; V530-F580 PolarHBondContact O-N 3.43Å; E532-F580 HydrophobicContact CB-CD1 4.41Å; E532-F580 HydrophobicContact CB-CE1 4.28Å; E543-F580 PolarHBondContact N-O 3.22Å; F580-H616 HydrophobicContact CE2-CB 4.2Å; F580-H616 WeakPolarHBondContact CE2-O 3.48Å; F580-H616 HydrophobicContact CZ-CB 4.39Å; F580-H616 AromaticContact CZ-ND1 3.88Å
581V98.6Very high97.2Very high0 Ų021 Ų210%010%0.099CC..EExtended strand (participates in β ladder)trans-146.714017867.70000111.8V530 E543 F614 H616 R619V530-V581 HydrophobicContact CB-CG1 3.73Å; V530-V581 HydrophobicContact CG2-CG1 4.01Å; V530-V581 PolarHBondContact N-O 2.96Å; E543-V581 WeakPolarHBondContact O-CA 3.21Å; E543-V581 WeakPolarHBondContact O-CG2 3.47Å; V581-F614 HydrophobicContact CG1-CE1 4.18Å; V581-F614 HydrophobicContact CG2-CE1 3.73Å; V581-F614 HydrophobicContact CG2-CZ 3.62Å; V581-H616 HydrophobicContact CG1-CB 4.33Å; V581-R619 HydrophobicContact CG2-CB 4.42Å; V581-R619 HydrophobicContact CG2-CG 4.38Å
582L98.8Very high97.3Very high2 Ų220.7 Ų20.71%0.0110%0.098CC..EExtended strand (participates in β ladder)trans-117.9114173.8167.360.5000109F469 Q527 L529 V542 E543 Q544 V545 A566F469-L582 HydrophobicContact CE1-CD1 4.4Å; F469-L582 HydrophobicContact CE1-CD2 3.9Å; F469-L582 HydrophobicContact CZ-CD1 4.33Å; Q527-L582 HydrophobicContact CB-CD1 3.78Å; L529-L582 HydrophobicContact CD2-CB 3.8Å; L529-L582 HydrophobicContact CD2-CD1 3.86Å; L529-L582 HydrophobicContact CD2-CG 4.36Å; L529-L582 HydrophobicContact CG-CD1 4.31Å; V542-L582 HydrophobicContact CG1-CB 3.87Å; E543-L582 PolarHBondContact O-N 3.16Å; Q544-L582 CarbonylContact C-O 3.57Å; Q544-L582 WeakPolarHBondContact CA-O 3.38Å; Q544-L582 HydrophobicContact CG-CD2 4.28Å; Q544-L582 HydrophobicContact CG-CG 4.45Å; V545-L582 PolarHBondContact N-O 2.91Å; A566-L582 HydrophobicContact CB-CD2 3.72Å
583V98.8Very high97.4Very high0 Ų012.6 Ų12.60%07%0.068CC..EExtended strand (participates in β ladder)trans-94.5117169.2-171.50000108.6V528 V545 A547 F605 F614V528-V583 HydrophobicContact CB-CB 4.25Å; V528-V583 PolarHBondContact N-O 3.42Å; V528-V583 PolarHBondContact O-N 2.85Å; V545-V583 CarbonylContact O-C 3.48Å; V545-V583 WeakPolarHBondContact O-CA 3.13Å; A547-V583 HydrophobicContact CB-CG1 3.88Å; V583-F605 HydrophobicContact CB-CE1 4.45Å; V583-F605 HydrophobicContact CG1-CE1 3.71Å; V583-F605 HydrophobicContact CG1-CE2 4.44Å; V583-F605 HydrophobicContact CG1-CZ 3.62Å; V583-F614 HydrophobicContact CG1-CD2 4.44Å; V583-F614 HydrophobicContact CG2-CB 4.32Å; V583-F614 HydrophobicContact CG2-CD1 3.58Å; V583-F614 HydrophobicContact CG2-CD2 3.76Å; V583-F614 HydrophobicContact CG2-CE1 3.66Å; V583-F614 HydrophobicContact CG2-CE2 3.87Å; V583-F614 HydrophobicContact CG2-CG 3.62Å; V583-F614 HydrophobicContact CG2-CZ 3.81Å
584Q98.5Very high97.5Very high0 Ų013.5 Ų13.50%07%0.073CC..EExtended strand (participates in β ladder)trans-101.5112.7178.4178.958.86300109.7A525 V545 E546 A547 R563A525-Q584 PolarHBondContact O-NE2 2.87Å; V545-Q584 PolarHBondContact O-N 3.35Å; E546-Q584 WeakPolarHBondContact CA-O 3.29Å; A547-Q584 PolarHBondContact N-O 2.9Å; R563-Q584 HydrophobicContact CB-CG 4.23Å
585C98Very high97.6Very high0 Ų011.3 Ų11.30%06%0.064CC..EExtended strand (participates in β ladder)trans-67.5141.6173.1-59.70000110.5G526 L549 P587 P588 F605 T607G526-C585 WeakPolarHBondContact O-CB 3.47Å; G526-C585 PolarHBondContact O-N 3.33Å; G526-C585 PolarHBondContact O-SG 3.47Å; L549-C585 HydrophobicContact CD1-CB 4.32Å; C585-P587 CarbonylContact C-O 3.57Å; C585-P587 CarbonylContact O-C 3.36Å; C585-P588 WeakPolarHBondContact O-CA 3.16Å; C585-F605 VanDerWaalsContact SG-CD2 3.52Å; C585-T607 HydrophobicContact CB-CG2 4.34Å
586Q95.8Very high97.6Very high59 Ų5910.4 Ų10.428%0.2766%0.057SC..EExtended strand (participates in β ladder)trans-123.9121.1170.5-174.463.324.500108.4E546 A547 D548 L549E546-Q586 HydrophobicContact CG-CB 4.1Å; A547-Q586 PolarHBondContact O-N 3.11Å; D548-Q586 HydrophobicContact CB-CB 4.46Å; L549-Q586 WeakPolarHBondContact CB-O 3.46Å; L549-Q586 PolarHBondContact N-O 3.16Å
587P94.4Very high97.6Very high4 Ų411.1 Ų11.13%0.0266%0.061CC..SBendcis-60.6155.3-6.7-20.331.8000113.9L550 Y556 W558 C585 A589L550-P587 HydrophobicContact CD1-CG 3.48Å; L550-P587 VanDerWaalsContact CD1-CG 3.48Å; L550-P587 HydrophobicContact CG-CG 4.24Å; Y556-P587 HydrophobicContact CD1-CG 4.12Å; Y556-P587 HydrophobicContact CE1-CG 3.66Å; W558-P587 HydrophobicContact CB-CB 4.23Å; W558-P587 HydrophobicContact CD2-CB 3.76Å; W558-P587 HydrophobicContact CE3-CB 3.56Å; W558-P587 HydrophobicContact CE3-CG 4.35Å; W558-P587 HydrophobicContact CG-CB 4.09Å; W558-P587 HydrophobicContact CZ3-CB 4.17Å; C585-P587 CarbonylContact C-O 3.57Å; C585-P587 CarbonylContact O-C 3.36Å; P587-A589 PolarHBondContact O-N 2.94Å
588P95.8Very high97.5Very high5 Ų511 Ų113%0.0326%0.061CC..  trans-76.157.3179.733.3-37.7000112.2A525 W558 H561 R563 C585A525-P588 CarbonylContact C-O 3.52Å; A525-P588 WeakPolarHBondContact CA-O 3.44Å; A525-P588 WeakPolarHBondContact O-CA 3.41Å; A525-P588 WeakPolarHBondContact O-CB 3.43Å; W558-P588 HydrophobicContact CZ2-CG 4.33Å; W558-P588 WeakPolarHBondContact CZ2-O 3.13Å; H561-P588 WeakPolarHBondContact O-CG 3.37Å; R563-P588 HydrophobicContact CB-CB 3.98Å; R563-P588 HydrophobicContact CB-CG 4.36Å; C585-P588 WeakPolarHBondContact O-CA 3.16Å
589A92.4Very high97.5Very high2 Ų215.4 Ų15.42%0.0178%0.081CC..PPolyproline II helixtrans-84.4160.9178.100000111.9T524 G526 W558 P587 V591T524-A589 CarbonylContact O-C 3.57Å; G526-A589 WeakPolarHBondContact CA-O 3.42Å; G526-A589 PolarHBondContact N-O 2.84Å; W558-A589 HydrophobicContact CH2-CB 3.71Å; W558-A589 HydrophobicContact CZ3-CB 3.97Å; P587-A589 PolarHBondContact O-N 2.94Å; A589-V591 PolarHBondContact O-N 3.12Å
590V95.8Very high97.5Very high61 Ų6116.2 Ų16.237%0.378%0.083SC..PPolyproline II helixtrans-53.3130.4177.1-172.20000110.7Q508 T524 T592Q508-V590 HydrophobicContact CG-CG1 3.75Å; T524-V590 HydrophobicContact CG2-CG2 3.9Å; T524-V590 WeakPolarHBondContact O-CA 3.25Å; T524-V590 WeakPolarHBondContact O-CG2 3.39Å; T524-V590 PolarHBondContact O-N 3.28Å; V590-T592 WeakPolarHBondContact O-CG2 3.16Å; V590-T592 PolarHBondContact O-N 3.1Å
591V98.2Very high97.5Very high1 Ų118.6 Ų18.61%0.0069%0.092CC..PPolyproline II helixtrans-77.2120.7172.6-175.80000109.5Q508 A522 G523 V528 A589 S593 F605 G606Q508-V591 WeakPolarHBondContact CB-O 3.48Å; A522-V591 HydrophobicContact CB-CB 3.69Å; A522-V591 HydrophobicContact CB-CG1 3.55Å; A522-V591 HydrophobicContact CB-CG2 4.01Å; G523-V591 PolarHBondContact O-N 3.16Å; V528-V591 HydrophobicContact CG2-CG2 4.05Å; A589-V591 PolarHBondContact O-N 3.12Å; V591-S593 WeakPolarHBondContact CG1-O 3.5Å; V591-F605 HydrophobicContact CG1-CB 4.33Å; V591-G606 CarbonylContact C-O 3.47Å; V591-G606 WeakPolarHBondContact CA-O 3.46Å; V591-G606 WeakPolarHBondContact CG1-O 3.43Å
592T97.6Very high97.5Very high16 Ų1618.6 Ų18.610%0.0989%0.092CC..  trans-103.5-19.2-168.759.20000112.8K509 V590 G606 F712 V713K509-T592 WeakPolarHBondContact CE-O 3.23Å; V590-T592 WeakPolarHBondContact O-CG2 3.16Å; V590-T592 PolarHBondContact O-N 3.1Å; T592-G606 PolarHBondContact N-O 3.08Å; T592-G606 PolarHBondContact OG1-O 3.02Å; T592-F712 HydrophobicContact CG2-CD1 4.25Å; T592-F712 HydrophobicContact CG2-CD2 4.44Å; T592-F712 HydrophobicContact CG2-CE1 3.41Å; T592-F712 VanDerWaalsContact CG2-CE1 3.41Å; T592-F712 HydrophobicContact CG2-CE2 3.66Å; T592-F712 HydrophobicContact CG2-CZ 3.09Å; T592-V713 VanDerWaalsContact CB-O 3.28Å; T592-V713 WeakPolarHBondContact CB-O 3.42Å; T592-V713 PolarHBondContact OG1-O 3.31Å
593S98.4Very high97.5Very high6 Ų618.5 Ų18.54%0.0429%0.091CC..EExtended strand (participates in β ladder)trans-152.4147178.754.10000110.5V591 F605 G606 V713 L716V591-S593 WeakPolarHBondContact CG1-O 3.5Å; S593-F605 WeakPolarHBondContact O-CA 3.48Å; S593-G606 PolarHBondContact N-O 3.48Å; S593-G606 PolarHBondContact O-N 2.83Å; S593-V713 WeakPolarHBondContact OG-CG1 3.41Å; S593-L716 WeakPolarHBondContact OG-CD1 3.49Å
594L98.8Very high97.5Very high22 Ų2218.5 Ų18.512%0.1159%0.091CC..EExtended strand (participates in β ladder)trans-147.6138.1-177.9-175.870.3000108.6K509 F511 A520 A522 V528 V603 A604 F605K509-L594 HydrophobicContact CB-CB 3.56Å; K509-L594 HydrophobicContact CB-CD2 3.84Å; K509-L594 HydrophobicContact CB-CG 4.36Å; K509-L594 HydrophobicContact CG-CB 4Å; F511-L594 HydrophobicContact CB-CD2 4.42Å; A520-L594 HydrophobicContact CB-CD1 4.49Å; A520-L594 HydrophobicContact CB-CD2 3.98Å; A520-L594 HydrophobicContact CB-CG 4.47Å; A520-L594 WeakPolarHBondContact O-CD2 3.33Å; A522-L594 HydrophobicContact CB-CD1 4.34Å; A522-L594 HydrophobicContact CB-CD2 4.16Å; V528-L594 HydrophobicContact CG1-CD1 3.95Å; L594-V603 HydrophobicContact CD1-CG2 3.84Å; L594-A604 CarbonylContact C-O 3.56Å; L594-A604 WeakPolarHBondContact CA-O 3.47Å; L594-F605 HydrophobicContact CD1-CB 4.31Å
595A98.8Very high97.5Very high6 Ų618.5 Ų18.55%0.059%0.091CC..EExtended strand (participates in β ladder)trans-143140.9171.200000109.9V603 A604 L716 F718A595-V603 WeakPolarHBondContact O-CA 3.49Å; A595-A604 PolarHBondContact N-O 3.34Å; A595-A604 PolarHBondContact O-N 3.37Å; A595-L716 HydrophobicContact CB-CB 3.93Å; A595-F718 HydrophobicContact CB-CD2 3.95Å; A595-F718 HydrophobicContact CB-CE2 3.93Å
596L98.8Very high97.5Very high1 Ų118.5 Ų18.51%0.0059%0.091CC..EExtended strand (participates in β ladder)trans-124.7130.5179176.171000109.3F511 A520 V603F511-L596 HydrophobicContact CB-CB 4.3Å; F511-L596 HydrophobicContact CD1-CB 3.6Å; F511-L596 HydrophobicContact CD1-CD2 4.06Å; F511-L596 HydrophobicContact CD1-CG 4.35Å; F511-L596 HydrophobicContact CE1-CB 4.02Å; F511-L596 HydrophobicContact CG-CB 3.92Å; A520-L596 HydrophobicContact CB-CB 4.26Å; A520-L596 HydrophobicContact CB-CD1 4.42Å; A520-L596 HydrophobicContact CB-CD2 4.16Å; L596-V603 HydrophobicContact CD1-CB 4.07Å; L596-V603 HydrophobicContact CD1-CG2 4.4Å
597H98.6Very high97.6Very high15 Ų1515.7 Ų15.77%0.0698%0.078CC..EExtended strand (participates in β ladder)trans-114.793.2171.7-158.1-76.2000109.4E599 W600 R601 L602 F718H597-E599 VanDerWaalsContact C-N 3.3Å; H597-E599 PolarHBondContact O-N 3.36Å; H597-W600 HydrophobicContact CB-CB 4.41Å; H597-W600 HydrophobicContact CB-CE3 4.15Å; H597-W600 AromaticContact CD2-CE3 3.7Å; H597-W600 AromaticContact CD2-CZ3 3.79Å; H597-W600 AromaticContact CE1-CD1 3.68Å; H597-W600 AromaticContact CE1-CD2 3.28Å; H597-W600 AromaticContact CE1-CE2 3.26Å; H597-W600 AromaticContact CE1-CE3 3.77Å; H597-W600 AromaticContact CE1-CG 3.56Å; H597-W600 AromaticContact CE1-CZ2 3.75Å; H597-W600 AromaticContact CE1-NE1 3.5Å; H597-W600 PolarHBondContact CE1-NE1 3.37Å; H597-W600 AromaticContact CG-CD2 3.69Å; H597-W600 AromaticContact CG-CE3 3.52Å; H597-W600 AromaticContact CG-CG 3.99Å; H597-W600 AromaticContact ND1-CD1 3.66Å; H597-W600 AromaticContact ND1-CD2 3.19Å; H597-W600 AromaticContact ND1-CE2 3.72Å; H597-W600 AromaticContact ND1-CE3 3.57Å; H597-W600 AromaticContact ND1-CG 3.17Å; H597-W600 PolarHBondContact ND1-N 2.81Å; H597-W600 AromaticContact ND1-NE1 3.94Å; H597-W600 AromaticContact NE2-CD2 3.81Å; H597-W600 AromaticContact NE2-CE2 3.74Å; H597-W600 AromaticContact NE2-CE3 3.86Å; H597-W600 AromaticContact NE2-CH2 3.81Å; H597-W600 AromaticContact NE2-CZ2 3.76Å; H597-W600 AromaticContact NE2-CZ3 3.87Å; H597-W600 PolarHBondContact O-N 3.47Å; H597-R601 WeakPolarHBondContact O-CA 3.47Å; H597-R601 PolarHBondContact O-N 3.11Å; H597-L602 PolarHBondContact N-O 3.38Å; H597-L602 PolarHBondContact O-N 3.31Å; H597-L602 VanDerWaalsContact O-N 3.12Å; H597-F718 HydrophobicContact CB-CB 4.47Å; H597-F718 HydrophobicContact CB-CD1 4.3Å; H597-F718 HydrophobicContact CB-CD2 3.76Å; H597-F718 HydrophobicContact CB-CE1 4.47Å; H597-F718 HydrophobicContact CB-CE2 3.95Å; H597-F718 HydrophobicContact CB-CG 3.94Å; H597-F718 HydrophobicContact CB-CZ 4.29Å
598S97.2Very high97.5Very high1 Ų116.5 Ų16.51%0.0078%0.084CC..THydrogen-bonded Turntrans-64.1-30.1-174.349.30000113.9C513 S516 R601 L793C513-S598 VanDerWaalsContact SG-CB 3.57Å; C513-S598 PolarHBondContact SG-OG 3.35Å; S516-S598 WeakPolarHBondContact OG-CB 3.16Å; S598-R601 WeakPolarHBondContact O-CD 3.28Å; S598-R601 PolarHBondContact O-NE 3.32Å; S598-R601 VanDerWaalsContact O-NE 3.14Å; S598-L793 WeakPolarHBondContact OG-CD1 3.47Å
599E97.6Very high97.3Very high96 Ų9616.3 Ų16.345%0.4498%0.082SC..THydrogen-bonded Turntrans-70.3-39.8176.7-170.1178.4139.900112.2H597 R601 L793H597-E599 VanDerWaalsContact C-N 3.3Å; H597-E599 PolarHBondContact O-N 3.36Å; E599-R601 VanDerWaalsContact C-N 3.32Å; E599-L793 HydrophobicContact CB-CD2 3.57Å; E599-L793 HydrophobicContact CB-CG 3.84Å; E599-L793 HydrophobicContact CG-CD2 3.66Å; E599-L793 HydrophobicContact CG-CG 4.45Å; E599-L793 PolarHBondContact OE2-N 3.32Å
600W98.3Very high97.4Very high23 Ų2316.2 Ų16.29%0.0878%0.082CC..THydrogen-bonded Turntrans-89-9.3-179-58.6-18.4000111.9H597 L602 F718 D720 P731 V749 R755H597-W600 HydrophobicContact CB-CB 4.41Å; H597-W600 HydrophobicContact CB-CE3 4.15Å; H597-W600 AromaticContact CD2-CE3 3.7Å; H597-W600 AromaticContact CD2-CZ3 3.79Å; H597-W600 AromaticContact CE1-CD1 3.68Å; H597-W600 AromaticContact CE1-CD2 3.28Å; H597-W600 AromaticContact CE1-CE2 3.26Å; H597-W600 AromaticContact CE1-CE3 3.77Å; H597-W600 AromaticContact CE1-CG 3.56Å; H597-W600 AromaticContact CE1-CZ2 3.75Å; H597-W600 AromaticContact CE1-NE1 3.5Å; H597-W600 PolarHBondContact CE1-NE1 3.37Å; H597-W600 AromaticContact CG-CD2 3.69Å; H597-W600 AromaticContact CG-CE3 3.52Å; H597-W600 AromaticContact CG-CG 3.99Å; H597-W600 AromaticContact ND1-CD1 3.66Å; H597-W600 AromaticContact ND1-CD2 3.19Å; H597-W600 AromaticContact ND1-CE2 3.72Å; H597-W600 AromaticContact ND1-CE3 3.57Å; H597-W600 AromaticContact ND1-CG 3.17Å; H597-W600 PolarHBondContact ND1-N 2.81Å; H597-W600 AromaticContact ND1-NE1 3.94Å; H597-W600 AromaticContact NE2-CD2 3.81Å; H597-W600 AromaticContact NE2-CE2 3.74Å; H597-W600 AromaticContact NE2-CE3 3.86Å; H597-W600 AromaticContact NE2-CH2 3.81Å; H597-W600 AromaticContact NE2-CZ2 3.76Å; H597-W600 AromaticContact NE2-CZ3 3.87Å; H597-W600 PolarHBondContact O-N 3.47Å; W600-L602 HydrophobicContact CB-CB 4.49Å; W600-L602 HydrophobicContact CB-CD1 3.93Å; W600-L602 HydrophobicContact CB-CG 4Å; W600-L602 HydrophobicContact CE3-CD1 4.43Å; W600-F718 HydrophobicContact CE3-CD1 4.09Å; W600-F718 HydrophobicContact CZ3-CB 4.19Å; W600-F718 AromaticContact CZ3-CD1 3.88Å; W600-F718 HydrophobicContact CZ3-CD1 3.88Å; W600-F718 HydrophobicContact CZ3-CG 4.4Å; W600-D720 HydrophobicContact CH2-CB 4.17Å; W600-D720 HydrophobicContact CZ2-CB 4.02Å; W600-P731 HydrophobicContact CD2-CB 4.16Å; W600-P731 HydrophobicContact CD2-CG 4.49Å; W600-P731 HydrophobicContact CE3-CB 3.99Å; W600-P731 HydrophobicContact CH2-CB 3.47Å; W600-P731 VanDerWaalsContact CH2-CB 3.47Å; W600-P731 HydrophobicContact CH2-CG 4.06Å; W600-P731 HydrophobicContact CZ2-CB 3.63Å; W600-P731 HydrophobicContact CZ2-CG 3.69Å; W600-P731 HydrophobicContact CZ3-CB 3.65Å; W600-V749 HydrophobicContact CB-CG1 4.14Å; W600-V749 HydrophobicContact CB-CG2 4.17Å; W600-V749 HydrophobicContact CD2-CG2 4.27Å; W600-V749 HydrophobicContact CG-CG1 4.32Å; W600-V749 HydrophobicContact CG-CG2 4.07Å; W600-R755 PolarHBondContact O-NH2 3.19Å
601R98.4Very high97.5Very high70 Ų7013.3 Ų13.326%0.2646%0.064SC..THydrogen-bonded Turntrans58.145.5-175.1-51.2-70.3176.5125.5-13.6112.4Y518 H597 S598 E599 H616 Q617Y518-R601 PolarHBondContact OH-NH1 2.84Å; H597-R601 WeakPolarHBondContact O-CA 3.47Å; H597-R601 PolarHBondContact O-N 3.11Å; S598-R601 WeakPolarHBondContact O-CD 3.28Å; S598-R601 PolarHBondContact O-NE 3.32Å; S598-R601 VanDerWaalsContact O-NE 3.14Å; E599-R601 VanDerWaalsContact C-N 3.32Å; R601-H616 WeakPolarHBondContact CA-NE2 3.38Å; R601-H616 PolarHBondContact O-CD2 3.46Å; R601-H616 PolarHBondContact O-N 3.49Å; R601-H616 VanDerWaalsContact O-N 3.1Å; R601-Q617 HydrophobicContact CB-CB 3.66Å; R601-Q617 HydrophobicContact CG-CB 4.12Å
602L98.8Very high97.6Very high0 Ų013.2 Ų13.20%06%0.064CC..EExtended strand (participates in β ladder)trans-121.6139-176.2-66.6178.4000111.2H597 W600 L613 F614 D615 V622 F718 L747 V749 V760H597-L602 PolarHBondContact N-O 3.38Å; H597-L602 PolarHBondContact O-N 3.31Å; H597-L602 VanDerWaalsContact O-N 3.12Å; W600-L602 HydrophobicContact CB-CB 4.49Å; W600-L602 HydrophobicContact CB-CD1 3.93Å; W600-L602 HydrophobicContact CB-CG 4Å; W600-L602 HydrophobicContact CE3-CD1 4.43Å; L602-L613 HydrophobicContact CB-CD1 3.95Å; L602-L613 HydrophobicContact CD1-CD1 4.36Å; L602-L613 HydrophobicContact CD1-CD2 4.32Å; L602-L613 HydrophobicContact CD2-CD1 4.45Å; L602-L613 HydrophobicContact CG-CD1 4.49Å; L602-F614 WeakPolarHBondContact CA-O 3.28Å; L602-D615 HydrophobicContact CD2-CB 3.96Å; L602-V622 HydrophobicContact CD2-CG2 4.19Å; L602-F718 HydrophobicContact CB-CE1 4.26Å; L602-F718 HydrophobicContact CB-CZ 3.99Å; L602-F718 HydrophobicContact CD1-CE1 4.39Å; L602-L747 HydrophobicContact CD1-CD1 4.05Å; L602-V749 HydrophobicContact CD1-CG2 4.2Å; L602-V760 HydrophobicContact CD1-CG1 4.41Å; L602-V760 HydrophobicContact CD2-CG1 4.36Å; L602-V760 HydrophobicContact CD2-CG2 4.29Å
603V98.8Very high97.6Very high0 Ų012.5 Ų12.50%06%0.059CC..EExtended strand (participates in β ladder)trans-124132.5171.565.30000109.7A520 V528 V530 L594 A595 L596 F614A520-V603 HydrophobicContact CB-CG2 4.17Å; V528-V603 HydrophobicContact CG1-CG2 4.49Å; V530-V603 HydrophobicContact CG2-CB 4.35Å; V530-V603 HydrophobicContact CG2-CG1 3.96Å; L594-V603 HydrophobicContact CD1-CG2 3.84Å; A595-V603 WeakPolarHBondContact O-CA 3.49Å; L596-V603 HydrophobicContact CD1-CB 4.07Å; L596-V603 HydrophobicContact CD1-CG2 4.4Å; V603-F614 HydrophobicContact CG1-CB 3.86Å; V603-F614 HydrophobicContact CG1-CD1 3.85Å; V603-F614 HydrophobicContact CG1-CG 4.33Å; V603-F614 PolarHBondContact N-O 3.4Å; V603-F614 PolarHBondContact O-N 3.03Å
604A98.9Very high97.6Very high0 Ų012.2 Ų12.20%06%0.057CC..EExtended strand (participates in β ladder)trans-113.5138.9175.400000109.7L594 A595 G612 L613 L716 F718 L733L594-A604 CarbonylContact C-O 3.56Å; L594-A604 WeakPolarHBondContact CA-O 3.47Å; A595-A604 PolarHBondContact N-O 3.34Å; A595-A604 PolarHBondContact O-N 3.37Å; A604-G612 WeakPolarHBondContact CA-O 3.28Å; A604-L613 HydrophobicContact CB-CD1 4.16Å; A604-L716 HydrophobicContact CB-CD1 3.97Å; A604-F718 HydrophobicContact CB-CE2 4.09Å; A604-F718 HydrophobicContact CB-CZ 3.92Å; A604-L733 HydrophobicContact CB-CD1 3.78Å; A604-L733 HydrophobicContact CB-CD2 3.81Å; A604-L733 HydrophobicContact CB-CG 4.48Å
605F98.8Very high97.6Very high0 Ų011.2 Ų11.20%05%0.052CC..EExtended strand (participates in β ladder)trans-138.9146.2-17951.5-91.7000110.1V528 A547 L549 V583 C585 V591 S593 L594 F611 G612 F614V528-F605 HydrophobicContact CG2-CB 3.95Å; V528-F605 HydrophobicContact CG2-CD1 4.46Å; V528-F605 HydrophobicContact CG2-CG 4.13Å; A547-F605 HydrophobicContact CB-CE2 3.81Å; A547-F605 HydrophobicContact CB-CZ 3.59Å; L549-F605 HydrophobicContact CD2-CE2 4.27Å; V583-F605 HydrophobicContact CB-CE1 4.45Å; V583-F605 HydrophobicContact CG1-CE1 3.71Å; V583-F605 HydrophobicContact CG1-CE2 4.44Å; V583-F605 HydrophobicContact CG1-CZ 3.62Å; C585-F605 VanDerWaalsContact SG-CD2 3.52Å; V591-F605 HydrophobicContact CG1-CB 4.33Å; S593-F605 WeakPolarHBondContact O-CA 3.48Å; L594-F605 HydrophobicContact CD1-CB 4.31Å; F605-F611 CarbonylContact O-C 3.54Å; F605-F611 WeakPolarHBondContact O-CA 3.39Å; F605-F611 WeakPolarHBondContact O-CB 3.24Å; F605-G612 PolarHBondContact N-O 3.1Å; F605-G612 VanDerWaalsContact N-O 3.11Å; F605-G612 PolarHBondContact O-N 3.42Å; F605-F614 HydrophobicContact CE1-CB 3.85Å
606G98.3Very high97.6Very high0 Ų011 Ų110%05%0.05CC..EExtended strand (participates in β ladder)trans-134.9150.2178.800000112V591 T592 S593 G610V591-G606 CarbonylContact C-O 3.47Å; V591-G606 WeakPolarHBondContact CA-O 3.46Å; V591-G606 WeakPolarHBondContact CG1-O 3.43Å; T592-G606 PolarHBondContact N-O 3.08Å; T592-G606 PolarHBondContact OG1-O 3.02Å; S593-G606 PolarHBondContact N-O 3.48Å; S593-G606 PolarHBondContact O-N 2.83Å; G606-G610 CarbonylContact C-O 3.54Å; G606-G610 WeakPolarHBondContact CA-O 3.35Å
607T96.5Very high97.5Very high0 Ų014.1 Ų14.10%07%0.065CC..  trans-126.4-168177710000110.2L549 C585 H609 G610 V713L549-T607 HydrophobicContact CD1-CG2 3.64Å; L549-T607 WeakPolarHBondContact CD1-OG1 3.25Å; C585-T607 HydrophobicContact CB-CG2 4.34Å; T607-H609 PolarHBondContact O-N 3.36Å; T607-H609 PolarHBondContact OG1-N 3.47Å; T607-H609 VanDerWaalsContact OG1-N 3.12Å; T607-G610 PolarHBondContact N-O 3.28Å; T607-V713 PolarHBondContact O-N 2.86Å; T607-V713 VanDerWaalsContact O-N 3.11Å
608S91.9Very high97.4Very high21 Ų2115.1 Ų15.115%0.1477%0.069CC..SBendtrans-65.9-18.7169.444.80000114.5
609H91.7Very high97.5Very high1 Ų120.3 Ų20.31%0.0059%0.089CC..SBendtrans-105.2-28.1-169.4-56.471.6000113.6L550 Y556 W558 T607 T627 L628L550-H609 HydrophobicContact CD2-CB 4.21Å; Y556-H609 AromaticContact CE1-NE2 3.98Å; Y556-H609 AromaticContact CZ-CD2 3.94Å; Y556-H609 AromaticContact CZ-NE2 3.53Å; Y556-H609 PolarHBondContact OH-NE2 3.07Å; W558-H609 AromaticContact CZ3-CE1 3.81Å; T607-H609 PolarHBondContact O-N 3.36Å; T607-H609 PolarHBondContact OG1-N 3.47Å; T607-H609 VanDerWaalsContact OG1-N 3.12Å; H609-T627 PolarHBondContact O-N 3.05Å; H609-T627 PolarHBondContact O-OG1 3.34Å; H609-L628 HydrophobicContact CB-CD1 4.23Å; H609-L628 HydrophobicContact CB-CG 4.41Å
610G95.5Very high97.4Very high0 Ų023.2 Ų23.20%010%0.095CC..EExtended strand (participates in β ladder)trans176.5-170.1-171.400000111.8G606 T607 K625 T627G606-G610 CarbonylContact C-O 3.54Å; G606-G610 WeakPolarHBondContact CA-O 3.35Å; T607-G610 PolarHBondContact N-O 3.28Å; G610-K625 CarbonylContact C-O 3.54Å; G610-K625 WeakPolarHBondContact CA-O 3.37Å; G610-T627 WeakPolarHBondContact CA-OG1 3.36Å; G610-T627 PolarHBondContact N-OG1 3.33Å
611F98.5Very high97.4Very high0 Ų024 Ų240%010%0.1CC..EExtended strand (participates in β ladder)trans-144.6161.5173.663.5-78.6000110.9F605 F623 K625 T627 V713 L716 A735 Y743 F745F605-F611 CarbonylContact O-C 3.54Å; F605-F611 WeakPolarHBondContact O-CA 3.39Å; F605-F611 WeakPolarHBondContact O-CB 3.24Å; F611-F623 HydrophobicContact CD2-CE2 4.31Å; F611-F623 HydrophobicContact CD2-CZ 4.47Å; F611-F623 AromaticContact CE2-CE2 3.79Å; F611-F623 HydrophobicContact CE2-CE2 3.79Å; F611-F623 AromaticContact CE2-CZ 3.92Å; F611-F623 HydrophobicContact CE2-CZ 3.92Å; F611-F623 HydrophobicContact CZ-CE2 4.49Å; F611-K625 HydrophobicContact CD1-CB 4.24Å; F611-K625 HydrophobicContact CD1-CG 4.43Å; F611-K625 HydrophobicContact CE1-CB 3.82Å; F611-K625 HydrophobicContact CE1-CG 3.67Å; F611-K625 HydrophobicContact CE2-CB 4.31Å; F611-K625 HydrophobicContact CZ-CB 3.86Å; F611-K625 HydrophobicContact CZ-CG 3.89Å; F611-K625 PolarHBondContact N-O 3.11Å; F611-K625 PolarHBondContact O-N 3.44Å; F611-T627 HydrophobicContact CD1-CG2 3.84Å; F611-T627 HydrophobicContact CE1-CG2 3.74Å; F611-V713 HydrophobicContact CB-CG1 4.29Å; F611-V713 HydrophobicContact CB-CG2 4.11Å; F611-V713 HydrophobicContact CD1-CG2 3.86Å; F611-V713 HydrophobicContact CG-CG2 4.41Å; F611-L716 HydrophobicContact CB-CD2 4.44Å; F611-L716 HydrophobicContact CD2-CD2 4.2Å; F611-L716 HydrophobicContact CG-CD2 4.43Å; F611-A735 HydrophobicContact CD1-CB 4.15Å; F611-A735 HydrophobicContact CD2-CB 4.1Å; F611-A735 HydrophobicContact CE1-CB 3.81Å; F611-A735 HydrophobicContact CE2-CB 3.75Å; F611-A735 HydrophobicContact CG-CB 4.28Å; F611-A735 HydrophobicContact CZ-CB 3.59Å; F611-Y743 HydrophobicContact CE1-CD2 4.02Å; F611-Y743 HydrophobicContact CE1-CG 4.47Å; F611-Y743 HydrophobicContact CZ-CD2 4.34Å; F611-Y743 HydrophobicContact CZ-CG 4.39Å; F611-F745 HydrophobicContact CE2-CD2 4.33Å; F611-F745 HydrophobicContact CE2-CE2 4.01Å; F611-F745 HydrophobicContact CZ-CD2 4.33Å; F611-F745 AromaticContact CZ-CE2 3.66Å; F611-F745 HydrophobicContact CZ-CE2 3.66Å; F611-F745 HydrophobicContact CZ-CZ 4.33Å
612G98.4Very high97.4Very high0 Ų022.3 Ų22.30%010%0.098CC..EExtended strand (participates in β ladder)trans-138.7161.8177.600000112.1A604 F605 F623A604-G612 WeakPolarHBondContact CA-O 3.28Å; F605-G612 PolarHBondContact N-O 3.1Å; F605-G612 VanDerWaalsContact N-O 3.11Å; F605-G612 PolarHBondContact O-N 3.42Å; G612-F623 WeakPolarHBondContact CA-O 3.29Å
613L98.9Very high97.4Very high0 Ų023.7 Ų23.70%010%0.104CC..EExtended strand (participates in β ladder)trans-119.7127.5170.4179.463.4000108.8L602 A604 Q621 V622 F623 F718 L733 L747L602-L613 HydrophobicContact CB-CD1 3.95Å; L602-L613 HydrophobicContact CD1-CD1 4.36Å; L602-L613 HydrophobicContact CD1-CD2 4.32Å; L602-L613 HydrophobicContact CD2-CD1 4.45Å; L602-L613 HydrophobicContact CG-CD1 4.49Å; A604-L613 HydrophobicContact CB-CD1 4.16Å; L613-Q621 PolarHBondContact O-NE2 3.28Å; L613-V622 HydrophobicContact CB-CB 4.29Å; L613-V622 HydrophobicContact CD2-CB 4.21Å; L613-V622 HydrophobicContact CD2-CG1 4.11Å; L613-V622 HydrophobicContact CD2-CG2 4.49Å; L613-V622 HydrophobicContact CG-CB 4.09Å; L613-V622 HydrophobicContact CG-CG2 4.24Å; L613-V622 WeakPolarHBondContact O-CA 3.09Å; L613-V622 VanDerWaalsContact O-CB 3.31Å; L613-V622 WeakPolarHBondContact O-CB 3.44Å; L613-V622 PolarHBondContact O-N 3.42Å; L613-F623 HydrophobicContact CB-CD1 3.57Å; L613-F623 HydrophobicContact CB-CE1 3.32Å; L613-F623 HydrophobicContact CB-CG 4.47Å; L613-F623 HydrophobicContact CB-CZ 4.04Å; L613-F623 HydrophobicContact CD2-CD1 4Å; L613-F623 HydrophobicContact CD2-CE1 3.64Å; L613-F623 HydrophobicContact CG-CD1 4.39Å; L613-F623 HydrophobicContact CG-CE1 4.13Å; L613-F623 PolarHBondContact N-O 3.25Å; L613-F623 PolarHBondContact O-N 3.22Å; L613-F718 HydrophobicContact CD1-CE1 3.84Å; L613-F718 HydrophobicContact CD1-CZ 3.6Å; L613-L733 HydrophobicContact CB-CD2 4.21Å; L613-L733 HydrophobicContact CD1-CD2 4.22Å; L613-L747 HydrophobicContact CD2-CD1 4.01Å; L613-L747 HydrophobicContact CD2-CD2 3.5Å; L613-L747 HydrophobicContact CD2-CG 4.4Å
614F98.9Very high97.4Very high0 Ų024.6 Ų24.60%011%0.109CC..EExtended strand (participates in β ladder)trans-122136.7-178.1-178.8-95.4000110.7V545 V581 V583 L602 V603 F605 H616 R619 R620 Q621V545-F614 HydrophobicContact CB-CE2 3.79Å; V545-F614 HydrophobicContact CB-CZ 4.25Å; V545-F614 HydrophobicContact CG1-CE2 3.82Å; V545-F614 HydrophobicContact CG2-CE2 3.87Å; V545-F614 HydrophobicContact CG2-CZ 3.95Å; V581-F614 HydrophobicContact CG1-CE1 4.18Å; V581-F614 HydrophobicContact CG2-CE1 3.73Å; V581-F614 HydrophobicContact CG2-CZ 3.62Å; V583-F614 HydrophobicContact CG1-CD2 4.44Å; V583-F614 HydrophobicContact CG2-CB 4.32Å; V583-F614 HydrophobicContact CG2-CD1 3.58Å; V583-F614 HydrophobicContact CG2-CD2 3.76Å; V583-F614 HydrophobicContact CG2-CE1 3.66Å; V583-F614 HydrophobicContact CG2-CE2 3.87Å; V583-F614 HydrophobicContact CG2-CG 3.62Å; V583-F614 HydrophobicContact CG2-CZ 3.81Å; L602-F614 WeakPolarHBondContact CA-O 3.28Å; V603-F614 HydrophobicContact CG1-CB 3.86Å; V603-F614 HydrophobicContact CG1-CD1 3.85Å; V603-F614 HydrophobicContact CG1-CG 4.33Å; V603-F614 PolarHBondContact N-O 3.4Å; V603-F614 PolarHBondContact O-N 3.03Å; F605-F614 HydrophobicContact CE1-CB 3.85Å; F614-H616 HydrophobicContact CD1-CB 4.09Å; F614-H616 HydrophobicContact CE1-CB 4.02Å; F614-R619 VanDerWaalsContact CZ-CA 3.49Å; F614-R619 HydrophobicContact CZ-CB 4.25Å; F614-R620 WeakPolarHBondContact CD2-O 3.49Å; F614-R620 VanDerWaalsContact CE2-C 3.49Å; F614-Q621 HydrophobicContact CD2-CB 4.41Å
615D98.7Very high97.3Very high1 Ų127.3 Ų27.31%0.00512%0.121CC..EExtended strand (participates in β ladder)trans-92.2105.6174178.7-12.1000108.7L602 Q617 Q618 R619 R620 V622 R755L602-D615 HydrophobicContact CD2-CB 3.96Å; D615-Q617 VanDerWaalsContact C-N 3.3Å; D615-Q617 WeakPolarHBondContact OD1-CA 3.45Å; D615-Q617 WeakPolarHBondContact OD1-CB 3.31Å; D615-Q617 PolarHBondContact OD1-N 3.36Å; D615-Q618 PolarHBondContact OD1-N 3.34Å; D615-R619 CarbonylContact O-C 3.48Å; D615-R619 WeakPolarHBondContact O-CA 3.32Å; D615-R619 PolarHBondContact O-N 3.1Å; D615-R620 WeakPolarHBondContact CB-O 3.41Å; D615-R620 PolarHBondContact N-O 3.27Å; D615-R620 PolarHBondContact O-N 2.94Å; D615-V622 HydrophobicContact CB-CG2 3.76Å; D615-R755 IonicContact OD1-CZ 3.91Å; D615-R755 IonicContact OD1-NH1 3.16Å; D615-R755 PolarHBondContact OD1-NH1 2.86Å; D615-R755 IonicContact OD1-NH2 2.74Å; D615-R755 PolarHBondContact OD1-NH2 2.91Å; D615-R755 IonicContact OD2-CZ 3.39Å; D615-R755 VanDerWaalsContact OD2-CZ 3.25Å; D615-R755 IonicContact OD2-NH1 3.42Å; D615-R755 PolarHBondContact OD2-NH1 2.87Å; D615-R755 IonicContact OD2-NH2 3.85Å; D615-R755 PolarHBondContact OD2-NH2 3.46Å
616H98.1Very high97.1Very high3 Ų328.2 Ų28.21%0.01413%0.127CC..THydrogen-bonded Turntrans-84.3-4.9-177.869.977.1000113.3V530 F580 V581 R601 F614V530-H616 HydrophobicContact CB-CB 4.45Å; V530-H616 HydrophobicContact CG1-CB 4.36Å; V530-H616 HydrophobicContact CG2-CB 4.2Å; F580-H616 HydrophobicContact CE2-CB 4.2Å; F580-H616 WeakPolarHBondContact CE2-O 3.48Å; F580-H616 HydrophobicContact CZ-CB 4.39Å; F580-H616 AromaticContact CZ-ND1 3.88Å; V581-H616 HydrophobicContact CG1-CB 4.33Å; R601-H616 WeakPolarHBondContact CA-NE2 3.38Å; R601-H616 PolarHBondContact O-CD2 3.46Å; R601-H616 PolarHBondContact O-N 3.49Å; R601-H616 VanDerWaalsContact O-N 3.1Å; F614-H616 HydrophobicContact CD1-CB 4.09Å; F614-H616 HydrophobicContact CE1-CB 4.02Å
617Q96.8Very high96.8Very high66 Ų6628.8 Ų28.831%0.30813%0.13SC..THydrogen-bonded Turntrans-81.1-48.9170.4-175.566.152.400110.7R601 D615 R619 R755 M756R601-Q617 HydrophobicContact CB-CB 3.66Å; R601-Q617 HydrophobicContact CG-CB 4.12Å; D615-Q617 VanDerWaalsContact C-N 3.3Å; D615-Q617 WeakPolarHBondContact OD1-CA 3.45Å; D615-Q617 WeakPolarHBondContact OD1-CB 3.31Å; D615-Q617 PolarHBondContact OD1-N 3.36Å; Q617-R619 VanDerWaalsContact C-N 3.34Å; Q617-R755 HydrophobicContact CG-CG 4.24Å; Q617-M756 HydrophobicContact CG-SD 3.77Å
618Q97.2Very high96.2Very high36 Ų3629.7 Ų29.717%0.16814%0.135CC..THydrogen-bonded Turntrans-86.5-7.7176.2-68.3-177.910.700113.3D615 R620 R755 M756 E758D615-Q618 PolarHBondContact OD1-N 3.34Å; Q618-R620 VanDerWaalsContact C-N 3.28Å; Q618-R620 HydrophobicContact CB-CB 4.27Å; Q618-R620 PolarHBondContact O-N 3.41Å; Q618-R755 PolarHBondContact NE2-O 3.36Å; Q618-M756 HydrophobicContact CG-SD 4.32Å; Q618-E758 PolarHBondContact NE2-O 2.93Å
619R97.7Very high95.3Very high109 Ų10933.9 Ų33.941%0.41115%0.152SC..THydrogen-bonded Turntrans54.944.9-176.4-55.9165.6-165.8163.6-2.4111.5E543 V581 F614 D615 Q617E543-R619 WeakPolarHBondContact OE2-CD 3.13Å; E543-R619 IonicContact OE2-NE 2.82Å; E543-R619 IonicContact OE2-NH1 3.73Å; E543-R619 PolarHBondContact OE2-NH1 3.36Å; V581-R619 HydrophobicContact CG2-CB 4.42Å; V581-R619 HydrophobicContact CG2-CG 4.38Å; F614-R619 VanDerWaalsContact CZ-CA 3.49Å; F614-R619 HydrophobicContact CZ-CB 4.25Å; D615-R619 CarbonylContact O-C 3.48Å; D615-R619 WeakPolarHBondContact O-CA 3.32Å; D615-R619 PolarHBondContact O-N 3.1Å; Q617-R619 VanDerWaalsContact C-N 3.34Å
620R97.1Very high93.9Very high157 Ų15737.9 Ų37.959%0.59218%0.178SC*.EExtended strand (participates in β ladder)trans-130138.1-173.7-171.5178.1-75.2-144.90.4111.2F614 D615 Q618 V622F614-R620 WeakPolarHBondContact CD2-O 3.49Å; F614-R620 VanDerWaalsContact CE2-C 3.49Å; D615-R620 WeakPolarHBondContact CB-O 3.41Å; D615-R620 PolarHBondContact N-O 3.27Å; D615-R620 PolarHBondContact O-N 2.94Å; Q618-R620 VanDerWaalsContact C-N 3.28Å; Q618-R620 HydrophobicContact CB-CB 4.27Å; Q618-R620 PolarHBondContact O-N 3.41Å; R620-V622 PolarHBondContact O-N 3.17Å
621Q98.2Very high92.1Very high41 Ų4140.9 Ų40.919%0.19220%0.199CC..EExtended strand (participates in β ladder)trans-66.5124.1170.7-167.66635.600109.7L613 F614 F623 V624L613-Q621 PolarHBondContact O-NE2 3.28Å; F614-Q621 HydrophobicContact CD2-CB 4.41Å; Q621-F623 PolarHBondContact NE2-O 3.39Å; Q621-V624 HydrophobicContact CG-CG2 3.65Å
622V98.4Very high90.3Very high34 Ų3441.1 Ų41.121%0.20620%0.2CC..EExtended strand (participates in β ladder)trans-81.6-53.5178.3-179.20000109.9L602 L613 D615 R620 V760 A762L602-V622 HydrophobicContact CD2-CG2 4.19Å; L613-V622 HydrophobicContact CB-CB 4.29Å; L613-V622 HydrophobicContact CD2-CB 4.21Å; L613-V622 HydrophobicContact CD2-CG1 4.11Å; L613-V622 HydrophobicContact CD2-CG2 4.49Å; L613-V622 HydrophobicContact CG-CB 4.09Å; L613-V622 HydrophobicContact CG-CG2 4.24Å; L613-V622 WeakPolarHBondContact O-CA 3.09Å; L613-V622 VanDerWaalsContact O-CB 3.31Å; L613-V622 WeakPolarHBondContact O-CB 3.44Å; L613-V622 PolarHBondContact O-N 3.42Å; D615-V622 HydrophobicContact CB-CG2 3.76Å; R620-V622 PolarHBondContact O-N 3.17Å; V622-V760 HydrophobicContact CG1-CB 4.32Å; V622-V760 HydrophobicContact CG1-CG1 4.08Å; V622-V760 HydrophobicContact CG2-CB 4.11Å; V622-V760 HydrophobicContact CG2-CG1 4.33Å; V622-A762 HydrophobicContact CG1-CB 4.03Å
623F98.4Very high88.3Confident29 Ų2943.9 Ų43.913%0.12721%0.214CC..EExtended strand (participates in β ladder)trans-157.4163.5172.877.9-90000111.1F611 G612 L613 Q621 K625 L733 F745 A762F611-F623 HydrophobicContact CD2-CE2 4.31Å; F611-F623 HydrophobicContact CD2-CZ 4.47Å; F611-F623 AromaticContact CE2-CE2 3.79Å; F611-F623 HydrophobicContact CE2-CE2 3.79Å; F611-F623 AromaticContact CE2-CZ 3.92Å; F611-F623 HydrophobicContact CE2-CZ 3.92Å; F611-F623 HydrophobicContact CZ-CE2 4.49Å; G612-F623 WeakPolarHBondContact CA-O 3.29Å; L613-F623 HydrophobicContact CB-CD1 3.57Å; L613-F623 HydrophobicContact CB-CE1 3.32Å; L613-F623 HydrophobicContact CB-CG 4.47Å; L613-F623 HydrophobicContact CB-CZ 4.04Å; L613-F623 HydrophobicContact CD2-CD1 4Å; L613-F623 HydrophobicContact CD2-CE1 3.64Å; L613-F623 HydrophobicContact CG-CD1 4.39Å; L613-F623 HydrophobicContact CG-CE1 4.13Å; L613-F623 PolarHBondContact N-O 3.25Å; L613-F623 PolarHBondContact O-N 3.22Å; Q621-F623 PolarHBondContact NE2-O 3.39Å; F623-K625 HydrophobicContact CD2-CB 4.4Å; F623-K625 HydrophobicContact CE2-CB 4.14Å; F623-L733 HydrophobicContact CE1-CD2 4.3Å; F623-L733 HydrophobicContact CZ-CD2 4.03Å; F623-F745 HydrophobicContact CD2-CD1 4.36Å; F623-F745 AromaticContact CD2-CE1 3.96Å; F623-F745 HydrophobicContact CD2-CE1 3.96Å; F623-F745 HydrophobicContact CD2-CZ 4.4Å; F623-F745 HydrophobicContact CE1-CB 4.41Å; F623-F745 AromaticContact CE1-CD1 3.98Å; F623-F745 HydrophobicContact CE1-CD1 3.98Å; F623-F745 HydrophobicContact CE1-CG 4.17Å; F623-F745 AromaticContact CE2-CD1 3.86Å; F623-F745 HydrophobicContact CE2-CD1 3.86Å; F623-F745 HydrophobicContact CE2-CD2 4.32Å; F623-F745 AromaticContact CE2-CE1 3.59Å; F623-F745 HydrophobicContact CE2-CE1 3.59Å; F623-F745 HydrophobicContact CE2-CE2 4.12Å; F623-F745 HydrophobicContact CE2-CG 4.22Å; F623-F745 AromaticContact CE2-CZ 3.75Å; F623-F745 HydrophobicContact CE2-CZ 3.75Å; F623-F745 HydrophobicContact CZ-CB 4.28Å; F623-F745 AromaticContact CZ-CD1 3.64Å; F623-F745 HydrophobicContact CZ-CD1 3.64Å; F623-F745 AromaticContact CZ-CD2 3.97Å; F623-F745 HydrophobicContact CZ-CD2 3.97Å; F623-F745 AromaticContact CZ-CE1 3.89Å; F623-F745 HydrophobicContact CZ-CE1 3.89Å; F623-F745 HydrophobicContact CZ-CE2 4.23Å; F623-F745 AromaticContact CZ-CG 3.68Å; F623-F745 HydrophobicContact CZ-CG 3.68Å; F623-F745 HydrophobicContact CZ-CZ 4.19Å; F623-A762 HydrophobicContact CD1-CB 3.33Å; F623-A762 HydrophobicContact CE1-CB 3.71Å; F623-A762 HydrophobicContact CG-CB 4.19Å
624V98Very high86Confident19 Ų1950.2 Ų50.212%0.11525%0.246CC..EExtended strand (participates in β ladder)trans-130.8145.8170.6-164.10000109D548 L549 Q621D548-V624 WeakPolarHBondContact O-CG1 3.43Å; L549-V624 HydrophobicContact CB-CG1 4.3Å; L549-V624 HydrophobicContact CD2-CG1 3.27Å; L549-V624 HydrophobicContact CG-CG1 4.27Å; Q621-V624 HydrophobicContact CG-CG2 3.65Å
625K96.6Very high83.8Confident56 Ų5652 Ų5224%0.24326%0.261CS..EExtended strand (participates in β ladder)trans-134.4112.5178.8178.166.8-178.5-161.10110.1G610 F611 F623 T627 F745 Q764G610-K625 CarbonylContact C-O 3.54Å; G610-K625 WeakPolarHBondContact CA-O 3.37Å; F611-K625 HydrophobicContact CD1-CB 4.24Å; F611-K625 HydrophobicContact CD1-CG 4.43Å; F611-K625 HydrophobicContact CE1-CB 3.82Å; F611-K625 HydrophobicContact CE1-CG 3.67Å; F611-K625 HydrophobicContact CE2-CB 4.31Å; F611-K625 HydrophobicContact CZ-CB 3.86Å; F611-K625 HydrophobicContact CZ-CG 3.89Å; F611-K625 PolarHBondContact N-O 3.11Å; F611-K625 PolarHBondContact O-N 3.44Å; F623-K625 HydrophobicContact CD2-CB 4.4Å; F623-K625 HydrophobicContact CE2-CB 4.14Å; K625-T627 HydrophobicContact CG-CG2 4.39Å; K625-F745 HydrophobicContact CB-CZ 4.41Å; K625-F745 HydrophobicContact CD-CZ 4.46Å; K625-F745 HydrophobicContact CG-CZ 4.34Å; K625-Q764 VanDerWaalsContact NZ-OE1 3.08Å
626C94.5Very high81.5Confident20 Ų2053.5 Ų53.514%0.13527%0.269CS..EExtended strand (participates in β ladder)trans-68.1138.2165.2-174.50000110L549L549-C626 VanDerWaalsContact O-CB 3.28Å; L549-C626 WeakPolarHBondContact O-CB 3.32Å
627T92.6Very high79.1Confident11 Ų1158.7 Ų58.77%0.06729%0.294CS..  trans-121.55.2178.752.40000112.9H609 G610 F611 K625 G711 V713 T737 Y743H609-T627 PolarHBondContact O-N 3.05Å; H609-T627 PolarHBondContact O-OG1 3.34Å; G610-T627 WeakPolarHBondContact CA-OG1 3.36Å; G610-T627 PolarHBondContact N-OG1 3.33Å; F611-T627 HydrophobicContact CD1-CG2 3.84Å; F611-T627 HydrophobicContact CE1-CG2 3.74Å; K625-T627 HydrophobicContact CG-CG2 4.39Å; T627-G711 WeakPolarHBondContact CB-O 3.37Å; T627-G711 WeakPolarHBondContact O-CA 3.45Å; T627-G711 PolarHBondContact OG1-O 3.46Å; T627-V713 HydrophobicContact CG2-CG2 4.38Å; T627-T737 HydrophobicContact CG2-CG2 4.42Å; T627-Y743 HydrophobicContact CG2-CE2 3.81Å
628L85Confident76.7Confident19 Ų1957 Ų5710%0.09929%0.294CS..  trans-71.7139.9174.9-65.5177.6000111.2L550 H609 D632 L636L550-L628 HydrophobicContact CD2-CD1 3.85Å; H609-L628 HydrophobicContact CB-CD1 4.23Å; H609-L628 HydrophobicContact CB-CG 4.41Å; L628-D632 HydrophobicContact CD2-CB 4.37Å; L628-L636 HydrophobicContact CD1-CD1 4.1Å; L628-L636 HydrophobicContact CD2-CD1 3.8Å
629H72.3Confident73.8Confident109 Ų10961 Ų6151%0.50532%0.323SS..  trans-84.9149.4166.7-162.5-96.6000109.9S631 D632H629-S631 PolarHBondContact ND1-OG 3.43Å; H629-S631 PolarHBondContact O-N 3.12Å; H629-D632 WeakPolarHBondContact O-CB 3.47Å; H629-D632 PolarHBondContact O-N 2.94Å
630P61.8Low71.2Confident86 Ų8660.3 Ų60.356%0.55833%0.327SS*.THydrogen-bonded Turntrans-53.6-30.1176.9-29.635.7000114.5
631S58.8Low68.4Low62 Ų6256.6 Ų56.643%0.43433%0.325SS..THydrogen-bonded Turntrans-74.3-22.2175.155.40000114.4H629 Q633H629-S631 PolarHBondContact ND1-OG 3.43Å; H629-S631 PolarHBondContact O-N 3.12Å; S631-Q633 VanDerWaalsContact C-N 3.29Å; S631-Q633 PolarHBondContact O-N 2.88Å
632D60.4Low65.6Low5 Ų564.1 Ų64.13%0.02735%0.352CS..Hα-helixtrans-75-18.9178.2-76.8-37.6000112.1L628 H629 L634 A635 L636 S708 F709 T710L628-D632 HydrophobicContact CD2-CB 4.37Å; H629-D632 WeakPolarHBondContact O-CB 3.47Å; H629-D632 PolarHBondContact O-N 2.94Å; D632-L634 VanDerWaalsContact C-N 3.34Å; D632-L634 PolarHBondContact O-N 3.02Å; D632-A635 PolarHBondContact O-N 2.97Å; D632-L636 PolarHBondContact O-N 2.86Å; D632-S708 WeakPolarHBondContact OD1-CA 3.44Å; D632-F709 PolarHBondContact OD1-N 2.94Å; D632-T710 PolarHBondContact OD2-OG1 3.42Å
633Q56.3Low62.6Low59 Ų5965.6 Ų65.628%0.27636%0.36SS..Hα-helixtrans-60.1-41.5179.2-67.3-175-900112.1S631S631-Q633 VanDerWaalsContact C-N 3.29Å; S631-Q633 PolarHBondContact O-N 2.88Å
634L50.4Low59.7Low132 Ų13273.6 Ų73.669%0.69140%0.395SS*.Hα-helixtrans-70.5-31.5179.6-71.4161.2000112.8D632 E637D632-L634 VanDerWaalsContact C-N 3.34Å; D632-L634 PolarHBondContact O-N 3.02Å; L634-E637 PolarHBondContact O-N 3.35Å
635A51.4Low56.8Low38 Ų3876.8 Ų76.831%0.31442%0.418SS..Hα-helixtrans-76.2-27.6-178.600000113.1D632 E637D632-A635 PolarHBondContact O-N 2.97Å; A635-E637 VanDerWaalsContact C-N 3.28Å
636L52.3Low53.8Low32 Ų3278.7 Ų78.717%0.16843%0.43CS..THydrogen-bonded Turntrans-76.2-11.5175.4-79.5155.2000113.2Y556 L628 D632 G638 F709Y556-L636 HydrophobicContact CE2-CB 4.25Å; Y556-L636 HydrophobicContact CE2-CD1 4.32Å; L628-L636 HydrophobicContact CD1-CD1 4.1Å; L628-L636 HydrophobicContact CD2-CD1 3.8Å; D632-L636 PolarHBondContact O-N 2.86Å; L636-G638 VanDerWaalsContact C-N 3.35Å; L636-F709 HydrophobicContact CD2-CD1 4.23Å; L636-F709 HydrophobicContact CD2-CE1 3.48Å; L636-F709 VanDerWaalsContact CD2-CE1 3.48Å; L636-F709 HydrophobicContact CD2-CZ 4.21Å; L636-F709 HydrophobicContact CG-CE1 4.11Å
637E46.3Very low50.9Low113 Ų11384 Ų8453%0.52845%0.452SS..THydrogen-bonded Turntrans-79.2-12.7179.3-66.3-160.7133.700114.6K559 L634 A635K559-E637 PolarHBondContact NZ-O 3.14Å; L634-E637 PolarHBondContact O-N 3.35Å; A635-E637 VanDerWaalsContact C-N 3.28Å
638G46.8Very low48.4Very low31 Ų3189.7 Ų89.732%0.3248%0.475SS..SBendtrans-76.1159.3178.200000113.9L636 L640L636-G638 VanDerWaalsContact C-N 3.35Å; G638-L640 VanDerWaalsContact C-N 3.28Å; G638-L640 PolarHBondContact O-N 2.84Å
639P36.1Very low46.2Very low118 Ų11892.7 Ų92.777%0.76650%0.498SS*.SBendtrans-74.876-170.431.7-34.4000111.5
640L44.1Very low44.3Very low96 Ų9691.2 Ų91.250%0.50349%0.493SS..  trans-110.9-5-171.4-78.9162000114.5G638 R642 F709G638-L640 VanDerWaalsContact C-N 3.28Å; G638-L640 PolarHBondContact O-N 2.84Å; L640-R642 PolarHBondContact O-N 2.98Å; L640-F709 HydrophobicContact CD1-CE2 4.37Å; L640-F709 HydrophobicContact CD1-CZ 3.99Å
641S38.3Very low43.2Very low78 Ų7895.8 Ų95.855%0.54550%0.499SS..THydrogen-bonded Turntrans-68.6-23168.974.30000112.7
642R39.6Very low42.1Very low200 Ų200100.1 Ų100.176%0.75551%0.513SS*.THydrogen-bonded Turntrans-91.8-12.6-176.3-78.9-176.3176.2178.4-1116.3L640L640-R642 PolarHBondContact O-N 2.98Å
643V34.4Very low41Very low65 Ų65102.6 Ų102.639%0.39453%0.53SS..THydrogen-bonded Turntrans-101.9-12.8-160.1-174.80000115.3K647V643-K647 HydrophobicContact CG1-CD 4.29Å
644K37.8Very low40Very low197 Ų197106.6 Ų106.686%0.85755%0.547SS*.THydrogen-bonded Turntrans-106.3-20.9174-72.2-176.8-179.5172.90115
645S37Very low39.6Very low86 Ų86110.2 Ų110.260%0.60155%0.552SS**THydrogen-bonded Turntrans-87.5-43.9175.9174.10000113
646L32.6Very low39.3Very low95 Ų95117.7 Ų117.750%0.49757%0.572SS.*Hα-helixtrans-87.1-22-174.4-98.486000116.5K648 L650L646-K648 PolarHBondContact O-N 2.81Å; L646-L650 HydrophobicContact CB-CD1 4.41Å; L646-L650 HydrophobicContact CD2-CD1 3.74Å; L646-L650 HydrophobicContact CG-CD1 4.2Å; L646-L650 PolarHBondContact O-N 3.32Å
647K35.1Very low38.6Very low133 Ų133123.8 Ų123.858%0.57860%0.601SS**Hα-helixtrans-82.2-9.6-173.5-97.8-177.2-177.2171.10115.2V643V643-K647 HydrophobicContact CG1-CD 4.29Å
648K40.3Very low38.2Very low129 Ų129129.2 Ų129.256%0.56162%0.617SS**Hα-helixtrans-87.4-39.7171-106.5-174.1174.1-170.30112.2L646L646-K648 PolarHBondContact O-N 2.81Å
649S38.9Very low37.6Very low83 Ų83139 Ų13958%0.5864%0.644SS**Hα-helixtrans-71.9-46.2178.6153.80000112.8S653S649-S653 PolarHBondContact O-N 3.28Å; S649-S653 PolarHBondContact O-OG 2.95Å
650L32.3Very low37.2Very low78 Ų78138.8 Ų138.841%0.40865%0.646SS.*Hα-helixtrans-78.6-24.3-173-93.5142.5000116L646 S653 F654L646-L650 HydrophobicContact CB-CD1 4.41Å; L646-L650 HydrophobicContact CD2-CD1 3.74Å; L646-L650 HydrophobicContact CG-CD1 4.2Å; L646-L650 PolarHBondContact O-N 3.32Å; L650-S653 WeakPolarHBondContact CA-OG 3.46Å; L650-S653 PolarHBondContact O-OG 3.04Å; L650-F654 HydrophobicContact CD2-CD2 3.93Å; L650-F654 HydrophobicContact CD2-CE2 3.51Å; L650-F654 WeakPolarHBondContact O-CD2 3.24Å
651R37Very low36.6Very low182 Ų182145.3 Ų145.369%0.68766%0.664SS**Hα-helixtrans-84.4-14177.3-96.7-174.2-176.4-141.6-0.4113.9
652Q36.9Very low36.2Very low152 Ų152147.8 Ų147.871%0.7168%0.675SS**Hα-helixtrans-88.2-39.1171.1-79.9-172.6-22.500112R655 R656Q652-R655 PolarHBondContact O-N 3.19Å; Q652-R656 PolarHBondContact O-N 2.97Å
653S36.5Very low35.8Very low57 Ų57143.3 Ų143.340%0.39967%0.674SS.*Hα-helixtrans-66.4-39.3179.442.40000113.3S649 L650 R655 R656S649-S653 PolarHBondContact O-N 3.28Å; S649-S653 PolarHBondContact O-OG 2.95Å; L650-S653 WeakPolarHBondContact CA-OG 3.46Å; L650-S653 PolarHBondContact O-OG 3.04Å; S653-R655 PolarHBondContact O-N 3.41Å; S653-R656 PolarHBondContact O-N 2.89Å
654F36.1Very low35.5Very low144 Ų144145.8 Ų145.863%0.63270%0.695SS**Hα-helixtrans-80-12.4177.6-77.9-67.3000115.6L650L650-F654 HydrophobicContact CD2-CD2 3.93Å; L650-F654 HydrophobicContact CD2-CE2 3.51Å; L650-F654 WeakPolarHBondContact O-CD2 3.24Å
655R42.5Very low35.1Very low208 Ų208147.1 Ų147.179%0.78569%0.694SS**Hα-helixtrans-89.9-16.8170.4-81.9-174.8176.5-177.1-0.8113.4Q652 S653Q652-R655 PolarHBondContact O-N 3.19Å; S653-R655 PolarHBondContact O-N 3.41Å
656R44.1Very low34.8Very low194 Ų194150.7 Ų150.773%0.73270%0.699SS**Hα-helixtrans-77.5-22.9169.7-106.4179.8-175174.92.4113.5Q652 S653Q652-R656 PolarHBondContact O-N 2.97Å; S653-R656 PolarHBondContact O-N 2.89Å
657M38.3Very low34.6Very low160 Ų160156.8 Ų156.879%0.78872%0.715SS**SBendtrans-946.2-175.2-81.8-93.1-85.100115.8
658R36.5Very low34.4Very low227 Ų227161.9 Ų161.986%0.85773%0.731SS**SBendtrans-143.828.7-178.2-125.5-178.1-169.8-1723.8117.9
659R34.5Very low34.4Very low237 Ų237161.9 Ų161.989%0.89474%0.744SS**  trans-142.574.7165.9-73.3-167.6175.3176-3.1112.9
660S28.9Very low34Very low114 Ų114162.6 Ų162.680%0.79776%0.755SS**  trans-162.7104.3140.9-179.90000109.1
661R31.4Very low33.8Very low233 Ų233162.2 Ų162.288%0.87977%0.77SS**  trans-178.5110.3136.9-96.9177-175.7-169.81.7110.4
662V28.9Very low34.1Very low129 Ų129159.6 Ų159.678%0.78278%0.776SS**  trans66.7104.4136.6-167.60000117.4
663S30.8Very low34.6Very low106 Ų106158.2 Ų158.274%0.74178%0.781SS**  65.6116.988-170.50000115.5
664S28.4Very low34.2Very low118 Ų118158.6 Ų158.683%0.82579%0.793SS**  158.3145.5112.659.70000114.9
665R30.9Very low34Very low225 Ų225160.4 Ų160.485%0.84980%0.804SS**  trans-28.5149.6170.8-94.8168.8161.4172.2-3120.4
666K29.4Very low33.5Very low160 Ų160155.8 Ų155.870%0.69680%0.798SS**  109.4132.5122.4-103.3178.8177.9175.10120.1
667R29.5Very low32.9Very low223 Ų223153.8 Ų153.884%0.84280%0.797SS**  trans93.3118.4144.6-74.4177.9172.9177.3-2.3120.5
668R29.1Very low32.5Very low241 Ų241153.9 Ų153.991%0.90980%0.796SS**  trans-63168.3147.7-74.3-177.1177.5-176.3-0.9110.3
669P42.2Very low32.2Very low129 Ų129146.2 Ų146.284%0.83879%0.788SS**  cis-133.4-174.330.332.7-7.9000112.6
670A30Very low32Very low98 Ų98141 Ų14181%0.8179%0.787SS**  cis-157.6160.928.400000110.4
671G28.3Very low32Very low70 Ų70139.1 Ų139.172%0.72278%0.779SS**  trans-93.9-145.7173.800000112.9
672P43.6Very low32Very low126 Ų126137.1 Ų137.182%0.81878%0.777SS**  cis-129.5-146.3-46.341.8-23.6000108.3
673P47.7Very low32.1Very low124 Ų124137.1 Ų137.181%0.80578%0.777SS**  cis-136.8-177.7-15.237.1-16000115.3
674G28.1Very low32Very low64 Ų64141.3 Ų141.366%0.6679%0.785SS**  trans155.577.4162.200000110.4
675E31.6Very low32.1Very low183 Ų183147.2 Ų147.286%0.85579%0.789SS**  65.3117.493-73.5-16616900110.8
676V31.2Very low32.8Very low110 Ų110142.7 Ų142.767%0.66779%0.789SS**  -175.3122.360160.90000105.2
677Q31.2Very low32.6Very low152 Ų152138.8 Ų138.871%0.7180%0.795SS**  75.4137.8103.2-125.6-178.6-3.200112.5
678E31.1Very low32.9Very low162 Ų162136.7 Ų136.776%0.75780%0.799SS**  cis-167.6138.516.4-146.2156-140.300106
679G29Very low32.9Very low67 Ų67133.7 Ų133.769%0.69180%0.796SS**  105.4100.196.700000111
680S30Very low32.6Very low126 Ų126135.9 Ų135.988%0.88180%0.8SS**  100.5141.594.7179.80000110.4
681A30.1Very low32.5Very low76 Ų76138.2 Ų138.263%0.62880%0.796SS**  cis-176.7142.5-15.900000103.4
682K30.5Very low32.7Very low190 Ų190144.5 Ų144.583%0.82681%0.807SS**  159.8122.690.2-85.4-177.9177174.80104.7
683T31.8Very low32.1Very low130 Ų130145.4 Ų145.480%0.79880%0.804SS**  59.7109.795.2-42.20000114.8
684E27.4Very low31.3Very low194 Ų194143.4 Ų143.491%0.90780%0.798SS**  -174.9139.9127.3-100.1173.6-161.800111.7
685R30.5Very low31.5Very low241 Ų241145.8 Ų145.891%0.90980%0.802SS**  trans-124.4168.5164.7-83.3-175.4178.1179.7-0105.6
686P46Very low31.7Very low130 Ų130143.7 Ų143.784%0.84480%0.801SS**  cis-129.5172.1-2432.5-13.1000112.3
687G26.1Very low32Very low79 Ų79145.1 Ų145.181%0.81480%0.801SS**  trans-164.9117.5172.200000114.4
688L36.4Very low32.7Very low178 Ų178147.8 Ų147.893%0.93280%0.804SS**  trans-63.1126169-76.9148.6000110.6
689Q28.5Very low33.4Very low179 Ų179148.8 Ų148.884%0.83681%0.806SS**  trans-151.5111.5155.2-107.916736.800110.4M691Q689-M691 PolarHBondContact O-N 2.75Å
690N36.3Very low34.6Very low174 Ų174147.7 Ų147.793%0.9378%0.784SS**  trans-61.2108.7162.1-80.9-25.7000108.6
691M27.6Very low35.8Very low148 Ų148149.5 Ų149.573%0.72978%0.778SS**  trans-115.1108.6158.2-91.3-179.267.900108.3Q689 L693Q689-M691 PolarHBondContact O-N 2.75Å; M691-L693 VanDerWaalsContact C-N 3.31Å; M691-L693 PolarHBondContact O-N 3.23Å
692E32.5Very low36.9Very low202 Ų202148.9 Ų148.994%0.94477%0.773SS**  trans-6688.9171.3-154.5176.8-162.100108.3A694E692-A694 PolarHBondContact O-N 3.27Å
693L31.6Very low38.6Very low144 Ų144142.7 Ų142.775%0.75475%0.745SS**  trans-74113.8172.8-74.7166000108.3M691M691-L693 VanDerWaalsContact C-N 3.31Å; M691-L693 PolarHBondContact O-N 3.23Å
694A30Very low39.4Very low83 Ų83140.4 Ų140.469%0.68673%0.734SS**  trans-49.8136.7168.100000109.8E692 V696E692-A694 PolarHBondContact O-N 3.27Å; A694-V696 PolarHBondContact O-N 3.23Å
695P31Very low40.6Very low114 Ų114134 Ų13474%0.7472%0.715SS**  trans-61.2116.6-17222-30.9000110.2Q697P695-Q697 PolarHBondContact O-N 3.37Å
696V36.7Very low41.4Very low139 Ų139131 Ų13184%0.84271%0.711SS**  trans-63.4102.2172.3177.10000107.3A694 R698A694-V696 PolarHBondContact O-N 3.23Å; V696-R698 PolarHBondContact O-N 2.57Å
697Q38.3Very low41.8Very low140 Ų140128.5 Ų128.565%0.65469%0.69SS**  trans-60.1110173.8-81.1-177.3-12.500109.1P695 K699P695-Q697 PolarHBondContact O-N 3.37Å; Q697-K699 PolarHBondContact O-N 2.76Å
698R44.3Very low43.3Very low208 Ų208126.8 Ų126.879%0.78567%0.666SS**  trans-67.6127.4174.7-169.5175.5-179.2172.61.7108.8V696 I700V696-R698 PolarHBondContact O-N 2.57Å; R698-I700 PolarHBondContact O-N 2.78Å
699K46.9Very low44.7Very low183 Ų183121.5 Ų121.580%0.79664%0.635SS**  trans-62.8125.8172-73.7-177.7179.9176.30108.6Q697 E701Q697-K699 PolarHBondContact O-N 2.76Å; K699-E701 PolarHBondContact O-N 2.83Å
700I54.9Low47.1Very low43 Ų43114.8 Ų114.822%0.22161%0.606CS.*  trans-78.7107168.1-64.8170.4000106.4R698 H772 E817 Q818 K834 A837R698-I700 PolarHBondContact O-N 2.78Å; I700-H772 HydrophobicContact CG2-CB 4.25Å; I700-E817 HydrophobicContact CD1-CB 4.49Å; I700-E817 WeakPolarHBondContact CG2-OE2 3.45Å; I700-Q818 HydrophobicContact CD1-CG 4.38Å; I700-K834 HydrophobicContact CD1-CB 4.33Å; I700-A837 HydrophobicContact CD1-CB 3.71Å; I700-A837 HydrophobicContact CG1-CB 3.92Å
701E53.5Low49.3Very low165 Ų165106.6 Ų106.677%0.77156%0.563SS**PPolyproline II helixtrans-76.9138.5171.7-68.7175.1179.100109.4K699K699-E701 PolarHBondContact O-N 2.83Å
702A53.7Low52.4Low63 Ų63102.5 Ų102.552%0.52154%0.541SS..PPolyproline II helixtrans-68.2137.1176.800000109.7
703R65.7Low55.4Low60 Ų6092.9 Ų92.923%0.22650%0.496CS..PPolyproline II helixtrans-63.5143.7172.8-59.2-173.9-171.7-175.96.7110R773 E816 E817R703-R773 HydrophobicContact CB-CB 4.42Å; R703-R773 WeakPolarHBondContact O-CD 3.35Å; R703-E816 IonicContact NH2-OE2 2.81Å; R703-E816 PolarHBondContact NH2-OE2 3.06Å; R703-E816 VanDerWaalsContact NH2-OE2 3.1Å; R703-E817 IonicContact NE-OE1 2.68Å; R703-E817 IonicContact NH2-OE1 3.14Å; R703-E817 PolarHBondContact NH2-OE1 3.5Å
704S49.5Very low58.5Low81 Ų8189.7 Ų89.757%0.56647%0.474SS*.PPolyproline II helixtrans-64.6154.4179.760.50000111.1E706S704-E706 PolarHBondContact O-N 2.9Å
705A51.8Low61.7Low61 Ų6186.8 Ų86.850%0.50445%0.448SS..THydrogen-bonded Turntrans-70.5-15.9175.100000113D707 R773A705-D707 VanDerWaalsContact C-N 3.34Å; A705-R773 VanDerWaalsContact CB-NH1 3.27Å
706E47Very low64.9Low178 Ų17882.1 Ų82.183%0.83242%0.417SS*.THydrogen-bonded Turntrans-90.62.4-175.3-56.2-170.2179.400112.9S704 S708S704-E706 PolarHBondContact O-N 2.9Å; E706-S708 PolarHBondContact O-N 2.77Å
707D55.1Low67.9Low77 Ų7777.5 Ų77.541%0.41239%0.385SS..  trans-70.1111.5175.9-157.99.8000108.8A705 T710A705-D707 VanDerWaalsContact C-N 3.34Å; D707-T710 VanDerWaalsContact O-CG2 3.22Å; D707-T710 WeakPolarHBondContact O-CG2 3.14Å
708S57.7Low70.8Confident42 Ų4271.6 Ų71.629%0.29436%0.357SS..SBendtrans-52143.6178550000111D632 E706D632-S708 WeakPolarHBondContact OD1-CA 3.44Å; E706-S708 PolarHBondContact O-N 2.77Å
709F67.1Low73.3Confident67 Ų6761.9 Ų61.929%0.29432%0.321SS..  trans80.933.6176.7-48.5-87.9000116D632 L636 L640 G711 N738D632-F709 PolarHBondContact OD1-N 2.94Å; L636-F709 HydrophobicContact CD2-CD1 4.23Å; L636-F709 HydrophobicContact CD2-CE1 3.48Å; L636-F709 VanDerWaalsContact CD2-CE1 3.48Å; L636-F709 HydrophobicContact CD2-CZ 4.21Å; L636-F709 HydrophobicContact CG-CE1 4.11Å; L640-F709 HydrophobicContact CD1-CE2 4.37Å; L640-F709 HydrophobicContact CD1-CZ 3.99Å; F709-G711 VanDerWaalsContact C-N 3.29Å; F709-G711 PolarHBondContact O-N 3.21Å; F709-N738 PolarHBondContact O-ND2 3.35Å
710T78.5Confident75.8Confident38 Ų3855.7 Ų55.723%0.23330%0.297CS..THydrogen-bonded Turntrans-64.7-33.2173.265.20000113.1D632 D707 F712 N738 G739D632-T710 PolarHBondContact OD2-OG1 3.42Å; D707-T710 VanDerWaalsContact O-CG2 3.22Å; D707-T710 WeakPolarHBondContact O-CG2 3.14Å; T710-F712 VanDerWaalsContact C-N 3.3Å; T710-F712 PolarHBondContact O-N 3.02Å; T710-N738 PolarHBondContact O-N 2.99Å; T710-G739 PolarHBondContact O-N 3.24Å
711G82.7Confident77.8Confident2 Ų253.7 Ų53.72%0.02129%0.286CS..THydrogen-bonded Turntrans-71.2-13.4-177.500000116.2T627 F709 V713T627-G711 WeakPolarHBondContact CB-O 3.37Å; T627-G711 WeakPolarHBondContact O-CA 3.45Å; T627-G711 PolarHBondContact OG1-O 3.46Å; F709-G711 VanDerWaalsContact C-N 3.29Å; F709-G711 PolarHBondContact O-N 3.21Å; G711-V713 PolarHBondContact O-N 2.55Å; G711-V713 VanDerWaalsContact O-N 3.15Å
712F91Very high79.9Confident62 Ų6246.6 Ų46.627%0.27225%0.253SS..  trans-59.2118.8-172.6-172.1-69.6000111.9T592 T710 R714 T737 N738T592-F712 HydrophobicContact CG2-CD1 4.25Å; T592-F712 HydrophobicContact CG2-CD2 4.44Å; T592-F712 HydrophobicContact CG2-CE1 3.41Å; T592-F712 VanDerWaalsContact CG2-CE1 3.41Å; T592-F712 HydrophobicContact CG2-CE2 3.66Å; T592-F712 HydrophobicContact CG2-CZ 3.09Å; T710-F712 VanDerWaalsContact C-N 3.3Å; T710-F712 PolarHBondContact O-N 3.02Å; F712-R714 VanDerWaalsContact CD1-CD 3.44Å; F712-R714 HydrophobicContact CD1-CG 4.03Å; F712-R714 VanDerWaalsContact CE1-CD 3.45Å; F712-R714 HydrophobicContact CE1-CG 4.46Å; F712-T737 CarbonylContact O-C 3.53Å; F712-T737 WeakPolarHBondContact O-CA 3.21Å; F712-N738 HydrophobicContact CB-CB 3.82Å; F712-N738 WeakPolarHBondContact O-CB 3.47Å; F712-N738 PolarHBondContact O-N 3.38Å
713V97.1Very high81.9Confident0 Ų043.7 Ų43.70%023%0.228CC..EExtended strand (participates in β ladder)trans-80.7127.6-176.1-1730000109.4T592 S593 T607 F611 T627 G711 L716T592-V713 VanDerWaalsContact CB-O 3.28Å; T592-V713 WeakPolarHBondContact CB-O 3.42Å; T592-V713 PolarHBondContact OG1-O 3.31Å; S593-V713 WeakPolarHBondContact OG-CG1 3.41Å; T607-V713 PolarHBondContact O-N 2.86Å; T607-V713 VanDerWaalsContact O-N 3.11Å; F611-V713 HydrophobicContact CB-CG1 4.29Å; F611-V713 HydrophobicContact CB-CG2 4.11Å; F611-V713 HydrophobicContact CD1-CG2 3.86Å; F611-V713 HydrophobicContact CG-CG2 4.41Å; T627-V713 HydrophobicContact CG2-CG2 4.38Å; G711-V713 PolarHBondContact O-N 2.55Å; G711-V713 VanDerWaalsContact O-N 3.15Å; V713-L716 HydrophobicContact CG1-CD2 4.17Å; V713-L716 HydrophobicContact CG1-CG 4.36Å
714R95.2Very high83.1Confident77 Ų7747 Ų4729%0.29124%0.241SC..EExtended strand (participates in β ladder)trans-112.5-34.3-172.5-69.5-65.6-63.6-84.2-2.5113.2F712 G736 N738 V776F712-R714 VanDerWaalsContact CD1-CD 3.44Å; F712-R714 HydrophobicContact CD1-CG 4.03Å; F712-R714 VanDerWaalsContact CE1-CD 3.45Å; F712-R714 HydrophobicContact CE1-CG 4.46Å; R714-G736 PolarHBondContact N-O 3.43Å; R714-N738 HydrophobicContact CG-CB 4.45Å; R714-N738 PolarHBondContact NH1-OD1 2.95Å; R714-V776 WeakPolarHBondContact CB-O 3.35Å
715T97.9Very high85Confident22 Ų2247.9 Ų47.914%0.13524%0.239CC..EExtended strand (participates in β ladder)trans-139.2134.9-172.3-50.10000109.5A735 G736 V776 V777 I779T715-A735 WeakPolarHBondContact O-CA 3.3Å; T715-G736 PolarHBondContact N-O 2.84Å; T715-G736 PolarHBondContact O-N 3.41Å; T715-V776 PolarHBondContact OG1-O 3.23Å; T715-V777 VanDerWaalsContact OG1-C 3.27Å; T715-I779 HydrophobicContact CG2-CB 4.33Å; T715-I779 HydrophobicContact CG2-CG1 4.23Å
716L98.8Very high86.7Confident16 Ų1649.1 Ų49.18%0.08424%0.244CC..EExtended strand (participates in β ladder)trans-125.5137.4170.2-68.1170000108.2S593 A595 A604 F611 V713 L733 W734 A735S593-L716 WeakPolarHBondContact OG-CD1 3.49Å; A595-L716 HydrophobicContact CB-CB 3.93Å; A604-L716 HydrophobicContact CB-CD1 3.97Å; F611-L716 HydrophobicContact CB-CD2 4.44Å; F611-L716 HydrophobicContact CD2-CD2 4.2Å; F611-L716 HydrophobicContact CG-CD2 4.43Å; V713-L716 HydrophobicContact CG1-CD2 4.17Å; V713-L716 HydrophobicContact CG1-CG 4.36Å; L716-L733 HydrophobicContact CD2-CD1 4.47Å; L716-W734 CarbonylContact C-O 3.54Å; L716-W734 WeakPolarHBondContact CA-O 3.45Å; L716-A735 HydrophobicContact CD2-CB 3.65Å
717Y98.8Very high88.8Confident42 Ų4245.8 Ų45.817%0.16524%0.24CC..EExtended strand (participates in β ladder)trans-147.2125.6-177.8-179-106.2000110.7A719 W734 I779 L780 V781Y717-A719 HydrophobicContact CD1-CB 4.15Å; Y717-A719 HydrophobicContact CE1-CB 3.72Å; Y717-W734 PolarHBondContact N-O 3.38Å; Y717-W734 PolarHBondContact O-N 2.93Å; Y717-I779 HydrophobicContact CD1-CG2 4.16Å; Y717-I779 HydrophobicContact CG-CG2 4.48Å; Y717-L780 HydrophobicContact CE2-CD1 4.06Å; Y717-V781 HydrophobicContact CE1-CB 4.22Å; Y717-V781 HydrophobicContact CE1-CG2 4.02Å
718F98.8Very high90.6Very high17 Ų1751.5 Ų51.58%0.07526%0.256CS..EExtended strand (participates in β ladder)trans-86.5143.9170.4-73.7-76.4000110.3A595 H597 W600 L602 A604 L613 S732 L733 L747A595-F718 HydrophobicContact CB-CD2 3.95Å; A595-F718 HydrophobicContact CB-CE2 3.93Å; H597-F718 HydrophobicContact CB-CB 4.47Å; H597-F718 HydrophobicContact CB-CD1 4.3Å; H597-F718 HydrophobicContact CB-CD2 3.76Å; H597-F718 HydrophobicContact CB-CE1 4.47Å; H597-F718 HydrophobicContact CB-CE2 3.95Å; H597-F718 HydrophobicContact CB-CG 3.94Å; H597-F718 HydrophobicContact CB-CZ 4.29Å; W600-F718 HydrophobicContact CE3-CD1 4.09Å; W600-F718 HydrophobicContact CZ3-CB 4.19Å; W600-F718 AromaticContact CZ3-CD1 3.88Å; W600-F718 HydrophobicContact CZ3-CD1 3.88Å; W600-F718 HydrophobicContact CZ3-CG 4.4Å; L602-F718 HydrophobicContact CB-CE1 4.26Å; L602-F718 HydrophobicContact CB-CZ 3.99Å; L602-F718 HydrophobicContact CD1-CE1 4.39Å; A604-F718 HydrophobicContact CB-CE2 4.09Å; A604-F718 HydrophobicContact CB-CZ 3.92Å; L613-F718 HydrophobicContact CD1-CE1 3.84Å; L613-F718 HydrophobicContact CD1-CZ 3.6Å; F718-S732 WeakPolarHBondContact CA-O 3.48Å; F718-L733 HydrophobicContact CD1-CB 4.22Å; F718-L733 HydrophobicContact CD1-CD1 4.02Å; F718-L733 HydrophobicContact CD2-CD1 4.44Å; F718-L733 HydrophobicContact CE1-CB 4.13Å; F718-L733 HydrophobicContact CE1-CD1 3.89Å; F718-L733 HydrophobicContact CE1-CG 4.45Å; F718-L733 HydrophobicContact CE2-CD1 4.32Å; F718-L733 HydrophobicContact CG-CD1 4.31Å; F718-L733 HydrophobicContact CZ-CD1 4.06Å; F718-L747 HydrophobicContact CD1-CD1 4.23Å; F718-L747 HydrophobicContact CE1-CD1 4Å
719A98.4Very high92.3Very high3 Ų353.1 Ų53.13%0.02526%0.259CS..EExtended strand (participates in β ladder)trans-150.6138.3176.100000110.6Y717 T721 S732 V781 L789Y717-A719 HydrophobicContact CD1-CB 4.15Å; Y717-A719 HydrophobicContact CE1-CB 3.72Å; A719-T721 HydrophobicContact CB-CG2 4.07Å; A719-S732 PolarHBondContact N-O 2.9Å; A719-S732 WeakPolarHBondContact O-CA 3.41Å; A719-S732 WeakPolarHBondContact O-CB 3.26Å; A719-S732 PolarHBondContact O-N 2.85Å; A719-S732 PolarHBondContact O-OG 3.12Å; A719-V781 HydrophobicContact CB-CB 4.36Å; A719-V781 HydrophobicContact CB-CG2 3.9Å; A719-L789 HydrophobicContact CB-CD1 3.85Å
720D97.9Very high93.7Very high54 Ų5451.1 Ų51.129%0.28925%0.253SS..EExtended strand (participates in β ladder)trans-94.3108.9161.7-170.68.8000108.8W600 H729 C730 L789W600-D720 HydrophobicContact CH2-CB 4.17Å; W600-D720 HydrophobicContact CZ2-CB 4.02Å; D720-H729 IonicContact OD1-CE1 3.17Å; D720-H729 IonicContact OD1-CG 3.81Å; D720-H729 IonicContact OD1-ND1 2.92Å; D720-H729 PolarHBondContact OD1-ND1 2.66Å; D720-H729 IonicContact OD2-CE1 2.66Å; D720-H729 PolarHBondContact OD2-CE1 2.81Å; D720-H729 IonicContact OD2-ND1 3.78Å; D720-H729 PolarHBondContact OD2-ND1 3.36Å; D720-C730 PolarHBondContact OD1-N 2.9Å; D720-L789 WeakPolarHBondContact O-CD1 3.21Å
721T98.3Very high94.7Very high0 Ų050.6 Ų50.60%025%0.25CC..EExtended strand (participates in β ladder)trans-161.4178.6-170.1-165.80000112.7A719 L723 H729 C730 W734 V781 H809 L824A719-T721 HydrophobicContact CB-CG2 4.07Å; T721-L723 HydrophobicContact CG2-CD1 3.61Å; T721-H729 WeakPolarHBondContact O-CA 3.45Å; T721-C730 PolarHBondContact N-O 2.92Å; T721-C730 PolarHBondContact O-N 2.77Å; T721-W734 HydrophobicContact CG2-CZ2 4.37Å; T721-V781 HydrophobicContact CG2-CG1 4.4Å; T721-V781 HydrophobicContact CG2-CG2 4.37Å; T721-H809 PolarHBondContact OG1-ND1 3.1Å; T721-L824 HydrophobicContact CG2-CD1 3.96Å; T721-L824 WeakPolarHBondContact OG1-CD1 3.38Å
722Y97.6Very high95.4Very high17 Ų1750.5 Ų50.57%0.06725%0.249CC..  trans-83.4114.1-179.1-55.3-80.6000111.8D725 S726 H729 M805 H809 P825Y722-D725 WeakPolarHBondContact CD1-O 3.5Å; Y722-S726 WeakPolarHBondContact CE1-O 3.4Å; Y722-H729 HydrophobicContact CD1-CB 4.11Å; Y722-H729 HydrophobicContact CE1-CB 3.99Å; Y722-M805 HydrophobicContact CE2-CE 4.05Å; Y722-M805 PolarHBondContact OH-O 3.4Å; Y722-H809 HydrophobicContact CD2-CB 4.08Å; Y722-H809 AromaticContact CD2-CG 3.76Å; Y722-H809 AromaticContact CD2-ND1 3.92Å; Y722-H809 AromaticContact CE2-CD2 3.71Å; Y722-H809 AromaticContact CE2-CE1 3.95Å; Y722-H809 AromaticContact CE2-CG 3.84Å; Y722-H809 AromaticContact CE2-ND1 3.98Å; Y722-H809 AromaticContact CE2-NE2 3.78Å; Y722-P825 WeakPolarHBondContact O-CA 3.36Å; Y722-P825 WeakPolarHBondContact O-CB 3.5Å
723L94.3Very high95.8Very high2 Ų247.6 Ų47.61%0.0124%0.236CC..SBendtrans-104.4-40.7178.5-93.463.6000113.8T721 W734 A765 K766T721-L723 HydrophobicContact CG2-CD1 3.61Å; L723-W734 HydrophobicContact CD1-CZ2 3.96Å; L723-W734 HydrophobicContact CG-CZ2 4.4Å; L723-A765 HydrophobicContact CB-CB 4.43Å; L723-A765 HydrophobicContact CD2-CB 3.85Å; L723-A765 HydrophobicContact CG-CB 4.49Å; L723-K766 WeakPolarHBondContact O-CE 3.44Å
724R91.6Very high95.9Very high129 Ų12947.6 Ų47.649%0.48724%0.236SC..SBendtrans-111.9-60.8-174.6-65.2-177.6177.9-168.4-4.4111E763R724-E763 IonicContact CZ-OE1 2.74Å; R724-E763 IonicContact CZ-OE2 3.94Å; R724-E763 IonicContact NH1-OE1 2.85Å; R724-E763 IonicContact NH1-OE2 2.99Å; R724-E763 IonicContact NH2-OE1 3.76Å; R724-E763 PolarHBondContact NH2-OE1 2.85Å; R724-E763 IonicContact NH2-OE2 3.78Å; R724-E763 PolarHBondContact NH2-OE2 3.04Å
725D89.1Confident96.1Very high100 Ų10044 Ų4454%0.53522%0.223SC..  trans-107.9158.1-177-58.4-43.6000111.2Y722 S727Y722-D725 WeakPolarHBondContact CD1-O 3.5Å; D725-S727 VanDerWaalsContact C-N 3.34Å
726S89.2Confident96.1Very high87 Ų8742.9 Ų42.961%0.60822%0.216SC*.SBendtrans-87.6-4.6179.5-50.70000113.3Y722 P825Y722-S726 WeakPolarHBondContact CE1-O 3.4Å; S726-P825 VanDerWaalsContact OG-CD 3.31Å; S726-P825 WeakPolarHBondContact OG-CD 3.4Å
727S89.3Confident96Very high107 Ų10742.2 Ų42.275%0.74821%0.213SC*.SBendtrans-102.1-32.6-178.252.60000113.3D725D725-S727 VanDerWaalsContact C-N 3.34Å
728R92.7Very high95.7Very high198 Ų19842.1 Ų42.175%0.74722%0.215SC*.  trans-115.6117.8-177.5-170.7175.5-177.5177.13.6110.2
729H95.3Very high95.4Very high76 Ų7641.8 Ų41.835%0.35222%0.217SC..  trans-84.4158.9168.36397.7000110.3D720 T721 Y722 M805D720-H729 IonicContact OD1-CE1 3.17Å; D720-H729 IonicContact OD1-CG 3.81Å; D720-H729 IonicContact OD1-ND1 2.92Å; D720-H729 PolarHBondContact OD1-ND1 2.66Å; D720-H729 IonicContact OD2-CE1 2.66Å; D720-H729 PolarHBondContact OD2-CE1 2.81Å; D720-H729 IonicContact OD2-ND1 3.78Å; D720-H729 PolarHBondContact OD2-ND1 3.36Å; T721-H729 WeakPolarHBondContact O-CA 3.45Å; Y722-H729 HydrophobicContact CD1-CB 4.11Å; Y722-H729 HydrophobicContact CE1-CB 3.99Å; H729-M805 HydrophobicContact CB-CE 3.49Å; H729-M805 VanDerWaalsContact CB-CE 3.49Å; H729-M805 WeakPolarHBondContact CD2-CE 3.5Å
730C96.3Very high95.2Very high25 Ų2541.7 Ų41.717%0.16922%0.216CC..EExtended strand (participates in β ladder)trans-146.5154.417158.70000111.5D720 T721 S732 S746D720-C730 PolarHBondContact OD1-N 2.9Å; T721-C730 PolarHBondContact N-O 2.92Å; T721-C730 PolarHBondContact O-N 2.77Å; C730-S732 PolarHBondContact O-N 2.82Å; C730-S746 PolarHBondContact SG-OG 2.84Å
731P98.3Very high95.2Very high26 Ų2639.9 Ų39.917%0.16921%0.207CC..EExtended strand (participates in β ladder)trans-49.9135.9165.5-32.440.1000111.5W600 L747 V749W600-P731 HydrophobicContact CD2-CB 4.16Å; W600-P731 HydrophobicContact CD2-CG 4.49Å; W600-P731 HydrophobicContact CE3-CB 3.99Å; W600-P731 HydrophobicContact CH2-CB 3.47Å; W600-P731 VanDerWaalsContact CH2-CB 3.47Å; W600-P731 HydrophobicContact CH2-CG 4.06Å; W600-P731 HydrophobicContact CZ2-CB 3.63Å; W600-P731 HydrophobicContact CZ2-CG 3.69Å; W600-P731 HydrophobicContact CZ3-CB 3.65Å; P731-L747 HydrophobicContact CB-CB 3.98Å; P731-L747 WeakPolarHBondContact O-CA 3.31Å; P731-L747 WeakPolarHBondContact O-CB 3.38Å; P731-L747 PolarHBondContact O-N 3.13Å; P731-V749 HydrophobicContact CB-CG2 4.06Å; P731-V749 HydrophobicContact CG-CG2 4.22Å
732S98.6Very high95.2Very high0 Ų039.9 Ų39.90%021%0.207CC..EExtended strand (participates in β ladder)trans-145.4149.4-177.367.80000112.7F718 A719 C730 W734 F745F718-S732 WeakPolarHBondContact CA-O 3.48Å; A719-S732 PolarHBondContact N-O 2.9Å; A719-S732 WeakPolarHBondContact O-CA 3.41Å; A719-S732 WeakPolarHBondContact O-CB 3.26Å; A719-S732 PolarHBondContact O-N 2.85Å; A719-S732 PolarHBondContact O-OG 3.12Å; C730-S732 PolarHBondContact O-N 2.82Å; S732-W734 PolarHBondContact OG-NE1 2.83Å; S732-F745 CarbonylContact C-O 3.58Å; S732-F745 WeakPolarHBondContact CA-O 3.28Å; S732-F745 WeakPolarHBondContact CB-O 3.25Å
733L98.8Very high95.2Very high1 Ų140 Ų401%0.00521%0.207CC..EExtended strand (participates in β ladder)trans-116.2130.4171.1175.366.7000109.6A604 L613 F623 L716 F718 A744 F745 L747A604-L733 HydrophobicContact CB-CD1 3.78Å; A604-L733 HydrophobicContact CB-CD2 3.81Å; A604-L733 HydrophobicContact CB-CG 4.48Å; L613-L733 HydrophobicContact CB-CD2 4.21Å; L613-L733 HydrophobicContact CD1-CD2 4.22Å; F623-L733 HydrophobicContact CE1-CD2 4.3Å; F623-L733 HydrophobicContact CZ-CD2 4.03Å; L716-L733 HydrophobicContact CD2-CD1 4.47Å; F718-L733 HydrophobicContact CD1-CB 4.22Å; F718-L733 HydrophobicContact CD1-CD1 4.02Å; F718-L733 HydrophobicContact CD2-CD1 4.44Å; F718-L733 HydrophobicContact CE1-CB 4.13Å; F718-L733 HydrophobicContact CE1-CD1 3.89Å; F718-L733 HydrophobicContact CE1-CG 4.45Å; F718-L733 HydrophobicContact CE2-CD1 4.32Å; F718-L733 HydrophobicContact CG-CD1 4.31Å; F718-L733 HydrophobicContact CZ-CD1 4.06Å; L733-A744 WeakPolarHBondContact O-CA 3.03Å; L733-F745 PolarHBondContact N-O 2.94Å; L733-F745 PolarHBondContact O-N 2.81Å; L733-L747 HydrophobicContact CB-CD1 4.18Å
734W98.8Very high95.4Very high0 Ų040 Ų400%021%0.207CC..EExtended strand (participates in β ladder)trans-113.9133.4178.6-61.374.2000110.2L716 Y717 T721 L723 S732 I742 Y743 A744 I768 I779 L811 L824L716-W734 CarbonylContact C-O 3.54Å; L716-W734 WeakPolarHBondContact CA-O 3.45Å; Y717-W734 PolarHBondContact N-O 3.38Å; Y717-W734 PolarHBondContact O-N 2.93Å; T721-W734 HydrophobicContact CG2-CZ2 4.37Å; L723-W734 HydrophobicContact CD1-CZ2 3.96Å; L723-W734 HydrophobicContact CG-CZ2 4.4Å; S732-W734 PolarHBondContact OG-NE1 2.83Å; W734-I742 HydrophobicContact CE3-CG2 3.85Å; W734-I742 HydrophobicContact CZ3-CG2 4.4Å; W734-Y743 CarbonylContact C-O 3.48Å; W734-Y743 VanDerWaalsContact CA-O 3.3Å; W734-Y743 WeakPolarHBondContact CA-O 3.33Å; W734-A744 HydrophobicContact CD2-CB 3.77Å; W734-A744 HydrophobicContact CE3-CB 3.57Å; W734-A744 HydrophobicContact CH2-CB 3.75Å; W734-A744 HydrophobicContact CZ2-CB 3.93Å; W734-A744 HydrophobicContact CZ3-CB 3.56Å; W734-I768 HydrophobicContact CZ3-CD1 3.96Å; W734-I779 HydrophobicContact CB-CD1 4.15Å; W734-I779 HydrophobicContact CB-CG2 3.91Å; W734-I779 HydrophobicContact CG-CG2 4.3Å; W734-L811 HydrophobicContact CD2-CD1 4.28Å; W734-L811 HydrophobicContact CE3-CD1 3.9Å; W734-L811 HydrophobicContact CE3-CD2 4.17Å; W734-L811 HydrophobicContact CH2-CD1 4.14Å; W734-L811 HydrophobicContact CH2-CD2 3.86Å; W734-L811 HydrophobicContact CZ2-CD1 4.49Å; W734-L811 HydrophobicContact CZ3-CD1 3.83Å; W734-L811 HydrophobicContact CZ3-CD2 3.42Å; W734-L811 VanDerWaalsContact CZ3-CD2 3.42Å; W734-L811 HydrophobicContact CZ3-CG 4.24Å; W734-L824 HydrophobicContact CH2-CD2 4.01Å; W734-L824 HydrophobicContact CZ2-CD2 4.42Å
735A98.8Very high95.8Very high1 Ų134.4 Ų34.41%0.00819%0.186CC..EExtended strand (participates in β ladder)trans-126.7129.517900000110.8F611 T715 L716 I742 Y743F611-A735 HydrophobicContact CD1-CB 4.15Å; F611-A735 HydrophobicContact CD2-CB 4.1Å; F611-A735 HydrophobicContact CE1-CB 3.81Å; F611-A735 HydrophobicContact CE2-CB 3.75Å; F611-A735 HydrophobicContact CG-CB 4.28Å; F611-A735 HydrophobicContact CZ-CB 3.59Å; T715-A735 WeakPolarHBondContact O-CA 3.3Å; L716-A735 HydrophobicContact CD2-CB 3.65Å; A735-I742 CarbonylContact O-C 3.52Å; A735-I742 VanDerWaalsContact O-CA 3.26Å; A735-I742 WeakPolarHBondContact O-CA 3.3Å; A735-Y743 PolarHBondContact N-O 3.23Å; A735-Y743 PolarHBondContact O-N 2.85Å
736G98.1Very high96.2Very high0 Ų030.8 Ų30.80%017%0.169CC..EExtended strand (participates in β ladder)trans-112.1132.2177.700000112.1R714 T715 T741R714-G736 PolarHBondContact N-O 3.43Å; T715-G736 PolarHBondContact N-O 2.84Å; T715-G736 PolarHBondContact O-N 3.41Å; G736-T741 WeakPolarHBondContact CA-O 3.23Å
737T96.8Very high96.6Very high1 Ų126.8 Ų26.81%0.00614%0.141CC..EExtended strand (participates in β ladder)trans-104.9170.1-177.871.20000113.5T627 F712 G739 G740 T741 Y743 V776T627-T737 HydrophobicContact CG2-CG2 4.42Å; F712-T737 CarbonylContact O-C 3.53Å; F712-T737 WeakPolarHBondContact O-CA 3.21Å; T737-G739 VanDerWaalsContact C-N 3.31Å; T737-G740 PolarHBondContact O-N 3.1Å; T737-T741 PolarHBondContact N-O 2.82Å; T737-T741 VanDerWaalsContact OG1-CB 3.31Å; T737-T741 WeakPolarHBondContact OG1-CB 3.23Å; T737-T741 PolarHBondContact OG1-N 2.75Å; T737-T741 VanDerWaalsContact OG1-N 3.13Å; T737-T741 PolarHBondContact OG1-O 3.01Å; T737-T741 PolarHBondContact OG1-OG1 3.48Å; T737-Y743 HydrophobicContact CG2-CD2 4.25Å; T737-Y743 HydrophobicContact CG2-CE2 3.73Å; T737-V776 PolarHBondContact O-N 3Å
738N93.6Very high97Very high40 Ų4029.4 Ų29.421%0.21413%0.134CC..THydrogen-bonded Turntrans-69.8-27.5176.8-159.758.5000112.7F709 T710 F712 R714 G740 P775F709-N738 PolarHBondContact O-ND2 3.35Å; T710-N738 PolarHBondContact O-N 2.99Å; F712-N738 HydrophobicContact CB-CB 3.82Å; F712-N738 WeakPolarHBondContact O-CB 3.47Å; F712-N738 PolarHBondContact O-N 3.38Å; R714-N738 HydrophobicContact CG-CB 4.45Å; R714-N738 PolarHBondContact NH1-OD1 2.95Å; N738-G740 PolarHBondContact O-N 3.35Å; N738-P775 VanDerWaalsContact O-CA 3.27Å; N738-P775 WeakPolarHBondContact O-CA 3.48Å; N738-P775 WeakPolarHBondContact O-CG 3.48Å; N738-P775 VanDerWaalsContact OD1-CB 3.29Å; N738-P775 WeakPolarHBondContact OD1-CB 3.4Å; N738-P775 WeakPolarHBondContact OD1-CG 3.36Å
739G91.4Very high97.2Very high11 Ų1121.7 Ų21.711%0.11311%0.109CC..THydrogen-bonded Turntrans-77.12.6172.300000115.1T710 T737 Q769 R773T710-G739 PolarHBondContact O-N 3.24Å; T737-G739 VanDerWaalsContact C-N 3.31Å; G739-Q769 PolarHBondContact O-NE2 3.25Å; G739-R773 WeakPolarHBondContact O-CA 3.29Å
740G94.9Very high97.3Very high0 Ų018.6 Ų18.60%010%0.095CC..SBendtrans77.622.3-178.300000113.9T737 N738 Q769 L770 A774T737-G740 PolarHBondContact O-N 3.1Å; N738-G740 PolarHBondContact O-N 3.35Å; G740-Q769 PolarHBondContact O-NE2 3.34Å; G740-L770 VanDerWaalsContact O-CB 3.32Å; G740-L770 WeakPolarHBondContact O-CB 3.34Å; G740-L770 VanDerWaalsContact O-CG 3.31Å; G740-L770 WeakPolarHBondContact O-CG 3.12Å; G740-L770 PolarHBondContact O-N 3.07Å; G740-A774 VanDerWaalsContact CA-O 3.25Å; G740-A774 WeakPolarHBondContact CA-O 3.39Å
741T96.9Very high97.2Very high16 Ų1621.6 Ų21.610%0.09812%0.115CC..EExtended strand (participates in β ladder)trans-92.5139.4174.9-40.50000109.6G736 T737 Y743 E767 I768 Q769G736-T741 WeakPolarHBondContact CA-O 3.23Å; T737-T741 PolarHBondContact N-O 2.82Å; T737-T741 VanDerWaalsContact OG1-CB 3.31Å; T737-T741 WeakPolarHBondContact OG1-CB 3.23Å; T737-T741 PolarHBondContact OG1-N 2.75Å; T737-T741 VanDerWaalsContact OG1-N 3.13Å; T737-T741 PolarHBondContact OG1-O 3.01Å; T737-T741 PolarHBondContact OG1-OG1 3.48Å; T741-Y743 HydrophobicContact CG2-CD2 4.48Å; T741-Y743 HydrophobicContact CG2-CE1 4.18Å; T741-Y743 HydrophobicContact CG2-CE2 3.91Å; T741-E767 HydrophobicContact CG2-CG 3.92Å; T741-I768 CarbonylContact C-O 3.54Å; T741-I768 WeakPolarHBondContact CA-O 3.37Å; T741-Q769 PolarHBondContact OG1-OE1 2.72Å
742I98.5Very high96.7Very high0 Ų024.9 Ų24.90%014%0.144CC..EExtended strand (participates in β ladder)trans-122.2118175.4-56.787.2000108.5W734 A735 E767 I768 L770 V776 I779 V813W734-I742 HydrophobicContact CE3-CG2 3.85Å; W734-I742 HydrophobicContact CZ3-CG2 4.4Å; A735-I742 CarbonylContact O-C 3.52Å; A735-I742 VanDerWaalsContact O-CA 3.26Å; A735-I742 WeakPolarHBondContact O-CA 3.3Å; I742-E767 CarbonylContact O-C 3.57Å; I742-E767 WeakPolarHBondContact O-CA 3.44Å; I742-I768 HydrophobicContact CB-CB 4.2Å; I742-I768 HydrophobicContact CB-CD1 4.49Å; I742-I768 HydrophobicContact CD1-CB 4.5Å; I742-I768 WeakPolarHBondContact CD1-O 3.41Å; I742-I768 HydrophobicContact CG2-CD1 4.47Å; I742-I768 PolarHBondContact N-O 2.93Å; I742-I768 PolarHBondContact O-N 3.4Å; I742-L770 HydrophobicContact CD1-CD1 4.14Å; I742-L770 HydrophobicContact CD1-CD2 4.18Å; I742-L770 HydrophobicContact CD1-CG 3.75Å; I742-V776 HydrophobicContact CD1-CG2 3.97Å; I742-V776 HydrophobicContact CG1-CG2 4.04Å; I742-I779 HydrophobicContact CG2-CD1 3.95Å; I742-V813 HydrophobicContact CD1-CG1 3.89Å; I742-V813 HydrophobicContact CG1-CG1 4.05Å; I742-V813 HydrophobicContact CG1-CG2 4.46Å
743Y98.5Very high96.4Very high21 Ų2132.1 Ų32.18%0.08218%0.178CC..EExtended strand (participates in β ladder)trans-96.7140.5172.1-56.9-84.2000109.9F611 T627 W734 A735 T737 T741 E767F611-Y743 HydrophobicContact CE1-CD2 4.02Å; F611-Y743 HydrophobicContact CE1-CG 4.47Å; F611-Y743 HydrophobicContact CZ-CD2 4.34Å; F611-Y743 HydrophobicContact CZ-CG 4.39Å; T627-Y743 HydrophobicContact CG2-CE2 3.81Å; W734-Y743 CarbonylContact C-O 3.48Å; W734-Y743 VanDerWaalsContact CA-O 3.3Å; W734-Y743 WeakPolarHBondContact CA-O 3.33Å; A735-Y743 PolarHBondContact N-O 3.23Å; A735-Y743 PolarHBondContact O-N 2.85Å; T737-Y743 HydrophobicContact CG2-CD2 4.25Å; T737-Y743 HydrophobicContact CG2-CE2 3.73Å; T741-Y743 HydrophobicContact CG2-CD2 4.48Å; T741-Y743 HydrophobicContact CG2-CE1 4.18Å; T741-Y743 HydrophobicContact CG2-CE2 3.91Å; Y743-E767 HydrophobicContact CD1-CB 4.43Å; Y743-E767 HydrophobicContact CD1-CG 3.9Å; Y743-E767 VanDerWaalsContact CE1-CD 3.49Å; Y743-E767 HydrophobicContact CE1-CG 3.74Å
744A98.6Very high96.1Very high0 Ų038.6 Ų38.60%020%0.202CC..EExtended strand (participates in β ladder)trans-126.5126.7170.800000110.1L733 W734 A765 K766L733-A744 WeakPolarHBondContact O-CA 3.03Å; W734-A744 HydrophobicContact CD2-CB 3.77Å; W734-A744 HydrophobicContact CE3-CB 3.57Å; W734-A744 HydrophobicContact CH2-CB 3.75Å; W734-A744 HydrophobicContact CZ2-CB 3.93Å; W734-A744 HydrophobicContact CZ3-CB 3.56Å; A744-A765 PolarHBondContact O-N 3.39Å; A744-K766 HydrophobicContact CB-CB 3.86Å; A744-K766 HydrophobicContact CB-CG 4.34Å; A744-K766 PolarHBondContact N-O 3.33Å; A744-K766 PolarHBondContact O-N 2.85Å; A744-K766 VanDerWaalsContact O-N 3.13Å
745F98.7Very high95.8Very high13 Ų1339.6 Ų39.66%0.05721%0.206CC..EExtended strand (participates in β ladder)trans-109.9128.4178.1-75.6-104.1000109.4F611 F623 K625 S732 L733 L747 A762 E763 Q764F611-F745 HydrophobicContact CE2-CD2 4.33Å; F611-F745 HydrophobicContact CE2-CE2 4.01Å; F611-F745 HydrophobicContact CZ-CD2 4.33Å; F611-F745 AromaticContact CZ-CE2 3.66Å; F611-F745 HydrophobicContact CZ-CE2 3.66Å; F611-F745 HydrophobicContact CZ-CZ 4.33Å; F623-F745 HydrophobicContact CD2-CD1 4.36Å; F623-F745 AromaticContact CD2-CE1 3.96Å; F623-F745 HydrophobicContact CD2-CE1 3.96Å; F623-F745 HydrophobicContact CD2-CZ 4.4Å; F623-F745 HydrophobicContact CE1-CB 4.41Å; F623-F745 AromaticContact CE1-CD1 3.98Å; F623-F745 HydrophobicContact CE1-CD1 3.98Å; F623-F745 HydrophobicContact CE1-CG 4.17Å; F623-F745 AromaticContact CE2-CD1 3.86Å; F623-F745 HydrophobicContact CE2-CD1 3.86Å; F623-F745 HydrophobicContact CE2-CD2 4.32Å; F623-F745 AromaticContact CE2-CE1 3.59Å; F623-F745 HydrophobicContact CE2-CE1 3.59Å; F623-F745 HydrophobicContact CE2-CE2 4.12Å; F623-F745 HydrophobicContact CE2-CG 4.22Å; F623-F745 AromaticContact CE2-CZ 3.75Å; F623-F745 HydrophobicContact CE2-CZ 3.75Å; F623-F745 HydrophobicContact CZ-CB 4.28Å; F623-F745 AromaticContact CZ-CD1 3.64Å; F623-F745 HydrophobicContact CZ-CD1 3.64Å; F623-F745 AromaticContact CZ-CD2 3.97Å; F623-F745 HydrophobicContact CZ-CD2 3.97Å; F623-F745 AromaticContact CZ-CE1 3.89Å; F623-F745 HydrophobicContact CZ-CE1 3.89Å; F623-F745 HydrophobicContact CZ-CE2 4.23Å; F623-F745 AromaticContact CZ-CG 3.68Å; F623-F745 HydrophobicContact CZ-CG 3.68Å; F623-F745 HydrophobicContact CZ-CZ 4.19Å; K625-F745 HydrophobicContact CB-CZ 4.41Å; K625-F745 HydrophobicContact CD-CZ 4.46Å; K625-F745 HydrophobicContact CG-CZ 4.34Å; S732-F745 CarbonylContact C-O 3.58Å; S732-F745 WeakPolarHBondContact CA-O 3.28Å; S732-F745 WeakPolarHBondContact CB-O 3.25Å; L733-F745 PolarHBondContact N-O 2.94Å; L733-F745 PolarHBondContact O-N 2.81Å; F745-L747 HydrophobicContact CB-CD2 4.3Å; F745-A762 HydrophobicContact CD1-CB 4.47Å; F745-E763 CarbonylContact C-O 3.53Å; F745-E763 WeakPolarHBondContact CA-O 3.37Å; F745-Q764 HydrophobicContact CD1-CB 4.12Å; F745-Q764 HydrophobicContact CE1-CB 3.67Å; F745-Q764 HydrophobicContact CE1-CG 4.33Å; F745-Q764 HydrophobicContact CE2-CB 4.36Å; F745-Q764 HydrophobicContact CE2-CG 4.14Å; F745-Q764 HydrophobicContact CZ-CB 3.8Å; F745-Q764 HydrophobicContact CZ-CG 3.95Å
746S98.4Very high95.6Very high24 Ų2445 Ų4517%0.16823%0.232CC..EExtended strand (participates in β ladder)trans-78.6131.1167.6-179.20000108.4C730 A762 E763C730-S746 PolarHBondContact SG-OG 2.84Å; S746-A762 WeakPolarHBondContact O-CA 3.47Å; S746-E763 PolarHBondContact N-O 3.48Å; S746-E763 PolarHBondContact O-N 3.03Å
747L98.4Very high95.3Very high3 Ų351 Ų512%0.01627%0.265CS..EExtended strand (participates in β ladder)trans-112.7136.9-179.2-50177.6000109.7L602 L613 F718 P731 L733 F745 V749 R761 A762L602-L747 HydrophobicContact CD1-CD1 4.05Å; L613-L747 HydrophobicContact CD2-CD1 4.01Å; L613-L747 HydrophobicContact CD2-CD2 3.5Å; L613-L747 HydrophobicContact CD2-CG 4.4Å; F718-L747 HydrophobicContact CD1-CD1 4.23Å; F718-L747 HydrophobicContact CE1-CD1 4Å; P731-L747 HydrophobicContact CB-CB 3.98Å; P731-L747 WeakPolarHBondContact O-CA 3.31Å; P731-L747 WeakPolarHBondContact O-CB 3.38Å; P731-L747 PolarHBondContact O-N 3.13Å; L733-L747 HydrophobicContact CB-CD1 4.18Å; F745-L747 HydrophobicContact CB-CD2 4.3Å; L747-V749 HydrophobicContact CB-CG2 4.43Å; L747-R761 CarbonylContact C-O 3.55Å; L747-R761 WeakPolarHBondContact CA-O 3.43Å; L747-A762 HydrophobicContact CD2-CB 3.58Å
748R97.4Very high95.3Very high162 Ų16254 Ų5461%0.61128%0.279SS*.EExtended strand (participates in β ladder)trans-108.795.4170.3-175.1175.7178.3174.4-3107.9R761R748-R761 HydrophobicContact CB-CB 4.32Å; R748-R761 PolarHBondContact N-O 2.88Å; R748-R761 PolarHBondContact O-N 2.93Å
749V97.1Very high95.4Very high35 Ų3554.9 Ų54.921%0.21229%0.287CS..PPolyproline II helixtrans-88.8118.6176.3-174.60000108.2W600 L602 P731 L747 V760W600-V749 HydrophobicContact CB-CG1 4.14Å; W600-V749 HydrophobicContact CB-CG2 4.17Å; W600-V749 HydrophobicContact CD2-CG2 4.27Å; W600-V749 HydrophobicContact CG-CG1 4.32Å; W600-V749 HydrophobicContact CG-CG2 4.07Å; L602-V749 HydrophobicContact CD1-CG2 4.2Å; P731-V749 HydrophobicContact CB-CG2 4.06Å; P731-V749 HydrophobicContact CG-CG2 4.22Å; L747-V749 HydrophobicContact CB-CG2 4.43Å; V749-V760 HydrophobicContact CG2-CG1 4.49Å
750P96.9Very high95.7Very high11 Ų1154.8 Ų54.87%0.07128%0.284CS..PPolyproline II helixtrans-64150.2175.9-21.333.4000111.7R754 E758P750-R754 HydrophobicContact CB-CB 4.34Å; P750-E758 HydrophobicContact CB-CB 4.22Å; P750-E758 HydrophobicContact CG-CB 3.9Å; P750-E758 WeakPolarHBondContact CG-O 3.32Å
751P93Very high95.9Very high89 Ų8962.6 Ų62.658%0.57831%0.313SS*.PPolyproline II helixtrans-58.5161.2169.8-21.332.9000112.1E753 R754 R755P751-E753 PolarHBondContact O-N 3.17Å; P751-E753 VanDerWaalsContact O-N 3.14Å; P751-R754 CarbonylContact O-C 3.58Å; P751-R754 PolarHBondContact O-N 3.42Å; P751-R755 PolarHBondContact O-N 2.86Å
752A89.1Confident95.9Very high95 Ų9563.5 Ų63.579%0.78532%0.322SS*.G310 helixtrans-50.4-41.9-178.200000113.3R754 R755A752-R754 VanDerWaalsContact C-N 3.26Å; A752-R754 PolarHBondContact O-N 2.95Å; A752-R755 VanDerWaalsContact O-CB 3.25Å; A752-R755 WeakPolarHBondContact O-CB 3.08Å; A752-R755 PolarHBondContact O-N 2.81Å
753E91Very high95.9Very high151 Ų15168.6 Ų68.671%0.70635%0.346SS*.G310 helixtrans-63-28.7-178.8-59.7-177.3163.500113.9P751P751-E753 PolarHBondContact O-N 3.17Å; P751-E753 VanDerWaalsContact O-N 3.14Å
754R93.2Very high95.8Very high137 Ų13770.5 Ų70.552%0.51736%0.356SS..G310 helixtrans-111.111.9179.9-57.1-167.3-173.4-176.2-1112.4P750 P751 A752 M756 D757 E758P750-R754 HydrophobicContact CB-CB 4.34Å; P751-R754 CarbonylContact O-C 3.58Å; P751-R754 PolarHBondContact O-N 3.42Å; A752-R754 VanDerWaalsContact C-N 3.26Å; A752-R754 PolarHBondContact O-N 2.95Å; R754-M756 PolarHBondContact O-N 2.92Å; R754-D757 PolarHBondContact O-N 2.71Å; R754-D757 VanDerWaalsContact O-N 3.15Å; R754-E758 HydrophobicContact CB-CG 4.34Å; R754-E758 WeakPolarHBondContact CD-OE1 3.25Å; R754-E758 IonicContact CZ-OE1 2.85Å; R754-E758 IonicContact NE-OE1 2.9Å; R754-E758 IonicContact NH1-OE1 3.87Å; R754-E758 PolarHBondContact NH1-OE1 2.87Å; R754-E758 PolarHBondContact O-N 2.98Å
755R93.3Very high95.8Very high21 Ų2171.8 Ų71.88%0.07937%0.366CS..THydrogen-bonded Turntrans-68.1-21.9-169.7-17360.2-173.980.1-3.2113.1W600 D615 Q617 Q618 P751 A752W600-R755 PolarHBondContact O-NH2 3.19Å; D615-R755 IonicContact OD1-CZ 3.91Å; D615-R755 IonicContact OD1-NH1 3.16Å; D615-R755 PolarHBondContact OD1-NH1 2.86Å; D615-R755 IonicContact OD1-NH2 2.74Å; D615-R755 PolarHBondContact OD1-NH2 2.91Å; D615-R755 IonicContact OD2-CZ 3.39Å; D615-R755 VanDerWaalsContact OD2-CZ 3.25Å; D615-R755 IonicContact OD2-NH1 3.42Å; D615-R755 PolarHBondContact OD2-NH1 2.87Å; D615-R755 IonicContact OD2-NH2 3.85Å; D615-R755 PolarHBondContact OD2-NH2 3.46Å; Q617-R755 HydrophobicContact CG-CG 4.24Å; Q618-R755 PolarHBondContact NE2-O 3.36Å; P751-R755 PolarHBondContact O-N 2.86Å; A752-R755 VanDerWaalsContact O-CB 3.25Å; A752-R755 WeakPolarHBondContact O-CB 3.08Å; A752-R755 PolarHBondContact O-N 2.81Å
756M93.4Very high95.7Very high114 Ų11474 Ų7456%0.56238%0.375SS*.THydrogen-bonded Turntrans-99.3-19.2174-63.1-55.6-65.500113.2Q617 Q618 R754Q617-M756 HydrophobicContact CG-SD 3.77Å; Q618-M756 HydrophobicContact CG-SD 4.32Å; R754-M756 PolarHBondContact O-N 2.92Å
757D93Very high95.6Very high128 Ų12878.2 Ų78.268%0.68439%0.393SS*.THydrogen-bonded Turntrans-91.7-43.7-174.2-55.1-34.5000112.5R754R754-D757 PolarHBondContact O-N 2.71Å; R754-D757 VanDerWaalsContact O-N 3.15Å
758E95.4Very high95.6Very high63 Ų6379.1 Ų79.129%0.29440%0.397SS..SBendtrans-100.7131.7-180-66.5-175.5-159.400109.8Q618 P750 R754Q618-E758 PolarHBondContact NE2-O 2.93Å; P750-E758 HydrophobicContact CB-CB 4.22Å; P750-E758 HydrophobicContact CG-CB 3.9Å; P750-E758 WeakPolarHBondContact CG-O 3.32Å; R754-E758 HydrophobicContact CB-CG 4.34Å; R754-E758 WeakPolarHBondContact CD-OE1 3.25Å; R754-E758 IonicContact CZ-OE1 2.85Å; R754-E758 IonicContact NE-OE1 2.9Å; R754-E758 IonicContact NH1-OE1 3.87Å; R754-E758 PolarHBondContact NH1-OE1 2.87Å; R754-E758 PolarHBondContact O-N 2.98Å
759P96.6Very high95.5Very high59 Ų5975.6 Ų75.638%0.38339%0.388SS..PPolyproline II helixtrans-74.2147.1175.230.2-34.3000110.9R761P759-R761 PolarHBondContact O-N 3.02Å
760V98.1Very high95.4Very high9 Ų974 Ų746%0.05538%0.378CS..PPolyproline II helixtrans-61.1136.3168.3-179.40000109L602 V622 V749L602-V760 HydrophobicContact CD1-CG1 4.41Å; L602-V760 HydrophobicContact CD2-CG1 4.36Å; L602-V760 HydrophobicContact CD2-CG2 4.29Å; V622-V760 HydrophobicContact CG1-CB 4.32Å; V622-V760 HydrophobicContact CG1-CG1 4.08Å; V622-V760 HydrophobicContact CG2-CB 4.11Å; V622-V760 HydrophobicContact CG2-CG1 4.33Å; V749-V760 HydrophobicContact CG2-CG1 4.49Å
761R97.7Very high95.2Very high164 Ų16481.4 Ų81.462%0.61941%0.414SS*.EExtended strand (participates in β ladder)trans-115145.9175.9-58.6-174-175.2-174.30.3110.7L747 R748 P759L747-R761 CarbonylContact C-O 3.55Å; L747-R761 WeakPolarHBondContact CA-O 3.43Å; R748-R761 HydrophobicContact CB-CB 4.32Å; R748-R761 PolarHBondContact N-O 2.88Å; R748-R761 PolarHBondContact O-N 2.93Å; P759-R761 PolarHBondContact O-N 3.02Å
762A98.1Very high95.1Very high34 Ų3477.7 Ų77.728%0.28139%0.388SS..EExtended strand (participates in β ladder)trans-130.9143176.400000110.7V622 F623 F745 S746 L747V622-A762 HydrophobicContact CG1-CB 4.03Å; F623-A762 HydrophobicContact CD1-CB 3.33Å; F623-A762 HydrophobicContact CE1-CB 3.71Å; F623-A762 HydrophobicContact CG-CB 4.19Å; F745-A762 HydrophobicContact CD1-CB 4.47Å; S746-A762 WeakPolarHBondContact O-CA 3.47Å; L747-A762 HydrophobicContact CD2-CB 3.58Å
763E97.8Very high95.2Very high107 Ų10777.7 Ų77.750%0.537%0.368SS..EExtended strand (participates in β ladder)trans-139.4132.2175.9-166-169.8149.100110R724 F745 S746 A765R724-E763 IonicContact CZ-OE1 2.74Å; R724-E763 IonicContact CZ-OE2 3.94Å; R724-E763 IonicContact NH1-OE1 2.85Å; R724-E763 IonicContact NH1-OE2 2.99Å; R724-E763 IonicContact NH2-OE1 3.76Å; R724-E763 PolarHBondContact NH2-OE1 2.85Å; R724-E763 IonicContact NH2-OE2 3.78Å; R724-E763 PolarHBondContact NH2-OE2 3.04Å; F745-E763 CarbonylContact C-O 3.53Å; F745-E763 WeakPolarHBondContact CA-O 3.37Å; S746-E763 PolarHBondContact N-O 3.48Å; S746-E763 PolarHBondContact O-N 3.03Å; E763-A765 PolarHBondContact O-N 2.79Å; E763-A765 VanDerWaalsContact O-N 3.15Å
764Q97.7Very high95.3Very high62 Ų6270.5 Ų70.529%0.2934%0.335SS..EExtended strand (participates in β ladder)trans-66114.8176.5-171.5177.8-38.800109.2K625 F745 E767K625-Q764 VanDerWaalsContact NZ-OE1 3.08Å; F745-Q764 HydrophobicContact CD1-CB 4.12Å; F745-Q764 HydrophobicContact CE1-CB 3.67Å; F745-Q764 HydrophobicContact CE1-CG 4.33Å; F745-Q764 HydrophobicContact CE2-CB 4.36Å; F745-Q764 HydrophobicContact CE2-CG 4.14Å; F745-Q764 HydrophobicContact CZ-CB 3.8Å; F745-Q764 HydrophobicContact CZ-CG 3.95Å; Q764-E767 PolarHBondContact NE2-OE2 2.85Å
765A97.1Very high95.4Very high26 Ų2664 Ų6422%0.21531%0.31CS..EExtended strand (participates in β ladder)trans-101.8-32.9-176.200000113L723 A744 E763L723-A765 HydrophobicContact CB-CB 4.43Å; L723-A765 HydrophobicContact CD2-CB 3.85Å; L723-A765 HydrophobicContact CG-CB 4.49Å; A744-A765 PolarHBondContact O-N 3.39Å; E763-A765 PolarHBondContact O-N 2.79Å; E763-A765 VanDerWaalsContact O-N 3.15Å
766K97Very high95.6Very high59 Ų5963 Ų6326%0.25731%0.307SS..EExtended strand (participates in β ladder)trans-140.6149179.2-56.9-72.9-177.2177.30111.3L723 A744 I768 P825 V827L723-K766 WeakPolarHBondContact O-CE 3.44Å; A744-K766 HydrophobicContact CB-CB 3.86Å; A744-K766 HydrophobicContact CB-CG 4.34Å; A744-K766 PolarHBondContact N-O 3.33Å; A744-K766 PolarHBondContact O-N 2.85Å; A744-K766 VanDerWaalsContact O-N 3.13Å; K766-I768 HydrophobicContact CB-CG1 4.43Å; K766-P825 WeakPolarHBondContact CE-O 3.07Å; K766-P825 PolarHBondContact NZ-O 3.2Å; K766-P825 VanDerWaalsContact NZ-O 3.17Å; K766-V827 HydrophobicContact CD-CG2 4.17Å; K766-V827 HydrophobicContact CG-CG2 4.47Å
767E97.2Very high95.8Very high114 Ų11458.6 Ų58.653%0.53329%0.286SS..EExtended strand (participates in β ladder)trans-135.7116.5165.5-170.9173.4147.300108T741 I742 Y743 Q764T741-E767 HydrophobicContact CG2-CG 3.92Å; I742-E767 CarbonylContact O-C 3.57Å; I742-E767 WeakPolarHBondContact O-CA 3.44Å; Y743-E767 HydrophobicContact CD1-CB 4.43Å; Y743-E767 HydrophobicContact CD1-CG 3.9Å; Y743-E767 VanDerWaalsContact CE1-CD 3.49Å; Y743-E767 HydrophobicContact CE1-CG 3.74Å; Q764-E767 PolarHBondContact NE2-OE2 2.85Å
768I97.2Very high96.1Very high22 Ų2253 Ų5311%0.11326%0.258CS..EExtended strand (participates in β ladder)trans-118.9118.2-172.1-52.4155.5000107.9W734 T741 I742 K766 L811 V827W734-I768 HydrophobicContact CZ3-CD1 3.96Å; T741-I768 CarbonylContact C-O 3.54Å; T741-I768 WeakPolarHBondContact CA-O 3.37Å; I742-I768 HydrophobicContact CB-CB 4.2Å; I742-I768 HydrophobicContact CB-CD1 4.49Å; I742-I768 HydrophobicContact CD1-CB 4.5Å; I742-I768 WeakPolarHBondContact CD1-O 3.41Å; I742-I768 HydrophobicContact CG2-CD1 4.47Å; I742-I768 PolarHBondContact N-O 2.93Å; I742-I768 PolarHBondContact O-N 3.4Å; K766-I768 HydrophobicContact CB-CG1 4.43Å; I768-L811 HydrophobicContact CD1-CD2 3.89Å; I768-V827 HydrophobicContact CD1-CB 4.48Å; I768-V827 HydrophobicContact CD1-CG1 3.52Å; I768-V827 HydrophobicContact CD1-CG2 4.23Å; I768-V827 HydrophobicContact CG1-CG1 3.98Å; I768-V827 HydrophobicContact CG2-CG1 4.42Å
769Q96.3Very high96.2Very high87 Ų8750.4 Ų50.441%0.40725%0.246SC..EExtended strand (participates in β ladder)trans-98123.6175.9-176.35854.300111.2G739 G740 T741 M771G739-Q769 PolarHBondContact O-NE2 3.25Å; G740-Q769 PolarHBondContact O-NE2 3.34Å; T741-Q769 PolarHBondContact OG1-OE1 2.72Å; Q769-M771 PolarHBondContact O-N 2.97Å
770L94.5Very high96.3Very high2 Ų248.6 Ų48.61%0.0123%0.233CC..  trans-72.6127.5169.2-63.6-179.6000110.1G740 I742 H772 R773 V776 V813 K820 F822G740-L770 VanDerWaalsContact O-CB 3.32Å; G740-L770 WeakPolarHBondContact O-CB 3.34Å; G740-L770 VanDerWaalsContact O-CG 3.31Å; G740-L770 WeakPolarHBondContact O-CG 3.12Å; G740-L770 PolarHBondContact O-N 3.07Å; I742-L770 HydrophobicContact CD1-CD1 4.14Å; I742-L770 HydrophobicContact CD1-CD2 4.18Å; I742-L770 HydrophobicContact CD1-CG 3.75Å; L770-H772 VanDerWaalsContact C-N 3.25Å; L770-H772 PolarHBondContact O-N 3.33Å; L770-R773 PolarHBondContact O-N 3.47Å; L770-V776 HydrophobicContact CD1-CG2 4.02Å; L770-V813 HydrophobicContact CD1-CG1 4.1Å; L770-V813 HydrophobicContact CD2-CG1 4.42Å; L770-K820 HydrophobicContact CD2-CD 3.88Å; L770-F822 HydrophobicContact CD2-CZ 4.39Å
771M92.3Very high96.3Very high166 Ų16648.2 Ų48.282%0.81823%0.231SC*.THydrogen-bonded Turntrans-62.4-30.2-178.1-60.5-172.1107.400113.6Q769 R773Q769-M771 PolarHBondContact O-N 2.97Å; M771-R773 VanDerWaalsContact C-N 3.34Å
772H90.4Very high96.4Very high11 Ų1140.4 Ų40.45%0.05120%0.201CC..THydrogen-bonded Turntrans-84.9-7.2177.859.7-73.8000113.5I700 L770 A774 S815 E817I700-H772 HydrophobicContact CG2-CB 4.25Å; L770-H772 VanDerWaalsContact C-N 3.25Å; L770-H772 PolarHBondContact O-N 3.33Å; H772-A774 VanDerWaalsContact CD2-CB 3.41Å; H772-A774 WeakPolarHBondContact CD2-CB 3.27Å; H772-A774 PolarHBondContact O-N 2.93Å; H772-S815 PolarHBondContact NE2-OG 2.8Å; H772-E817 IonicContact CD2-OE2 3.95Å
773R92.4Very high96.4Very high96 Ų9639.2 Ų39.236%0.36219%0.19SC..  trans53.827.1173.4-59.6-177.1170.7-169.7-3.9115.4R703 A705 G739 L770 M771R703-R773 HydrophobicContact CB-CB 4.42Å; R703-R773 WeakPolarHBondContact O-CD 3.35Å; A705-R773 VanDerWaalsContact CB-NH1 3.27Å; G739-R773 WeakPolarHBondContact O-CA 3.29Å; L770-R773 PolarHBondContact O-N 3.47Å; M771-R773 VanDerWaalsContact C-N 3.34Å
774A92.8Very high96.3Very high0 Ų035.2 Ų35.20%018%0.177CC..PPolyproline II helixtrans-81.6150.1174.500000111.1G740 H772 V776 E817G740-A774 VanDerWaalsContact CA-O 3.25Å; G740-A774 WeakPolarHBondContact CA-O 3.39Å; H772-A774 VanDerWaalsContact CD2-CB 3.41Å; H772-A774 WeakPolarHBondContact CD2-CB 3.27Å; H772-A774 PolarHBondContact O-N 2.93Å; A774-V776 PolarHBondContact O-N 3.27Å; A774-E817 HydrophobicContact CB-CB 4.1Å; A774-E817 HydrophobicContact CB-CG 3.8Å
775P95.5Very high96.2Very high1 Ų138.7 Ų38.71%0.00619%0.193CC..PPolyproline II helixtrans-56.3135.1-179.9-25.132.5000112.7N738 S815 E816N738-P775 VanDerWaalsContact O-CA 3.27Å; N738-P775 WeakPolarHBondContact O-CA 3.48Å; N738-P775 WeakPolarHBondContact O-CG 3.48Å; N738-P775 VanDerWaalsContact OD1-CB 3.29Å; N738-P775 WeakPolarHBondContact OD1-CB 3.4Å; N738-P775 WeakPolarHBondContact OD1-CG 3.36Å; P775-S815 CarbonylContact O-C 3.56Å; P775-S815 WeakPolarHBondContact O-CA 3.37Å; P775-S815 VanDerWaalsContact O-CB 3.31Å; P775-S815 WeakPolarHBondContact O-CB 3.33Å; P775-E816 HydrophobicContact CB-CG 4.07Å; P775-E816 HydrophobicContact CG-CG 4.19Å; P775-E816 PolarHBondContact O-N 2.97Å
776V97.9Very high96.2Very high0 Ų038.6 Ų38.60%019%0.191CC..EExtended strand (participates in β ladder)trans-80.6119.7175.7-175.50000109.4R714 T715 T737 I742 L770 A774 I779 V813R714-V776 WeakPolarHBondContact CB-O 3.35Å; T715-V776 PolarHBondContact OG1-O 3.23Å; T737-V776 PolarHBondContact O-N 3Å; I742-V776 HydrophobicContact CD1-CG2 3.97Å; I742-V776 HydrophobicContact CG1-CG2 4.04Å; L770-V776 HydrophobicContact CD1-CG2 4.02Å; A774-V776 PolarHBondContact O-N 3.27Å; V776-I779 HydrophobicContact CG1-CD1 4.2Å; V776-I779 HydrophobicContact CG1-CG1 3.81Å; V776-V813 HydrophobicContact CG1-CG1 4.03Å; V776-V813 HydrophobicContact CG2-CG1 4.46Å
777V97.3Very high96.2Very high20 Ų2038.5 Ų38.512%0.12120%0.195CC..EExtended strand (participates in β ladder)trans-111.2-8.9-176.3-61.70000113.3T715 V814 E816 V843 V846T715-V777 VanDerWaalsContact OG1-C 3.27Å; V777-V814 HydrophobicContact CG2-CB 4.39Å; V777-V814 HydrophobicContact CG2-CG1 3.92Å; V777-V814 WeakPolarHBondContact CG2-O 3.14Å; V777-V814 PolarHBondContact N-O 2.72Å; V777-E816 HydrophobicContact CG1-CG 3.87Å; V777-V843 HydrophobicContact CG2-CB 4.19Å; V777-V843 HydrophobicContact CG2-CG1 3.76Å; V777-V846 HydrophobicContact CG2-CG1 4.47Å
778G98Very high96.3Very high10 Ų1033.9 Ų33.910%0.10318%0.175CC..EExtended strand (participates in β ladder)trans-159.3140.3176.500000111.7V814G778-V814 PolarHBondContact N-O 3.47Å; G778-V814 VanDerWaalsContact N-O 3.12Å; G778-V814 PolarHBondContact O-N 3.37Å
779I98.8Very high96.3Very high10 Ų1033.8 Ų33.85%0.05118%0.175CC..EExtended strand (participates in β ladder)trans-131.5134.5171.7-61.6175.2000106.3T715 Y717 W734 I742 V776 L811 L812T715-I779 HydrophobicContact CG2-CB 4.33Å; T715-I779 HydrophobicContact CG2-CG1 4.23Å; Y717-I779 HydrophobicContact CD1-CG2 4.16Å; Y717-I779 HydrophobicContact CG-CG2 4.48Å; W734-I779 HydrophobicContact CB-CD1 4.15Å; W734-I779 HydrophobicContact CB-CG2 3.91Å; W734-I779 HydrophobicContact CG-CG2 4.3Å; I742-I779 HydrophobicContact CG2-CD1 3.95Å; V776-I779 HydrophobicContact CG1-CD1 4.2Å; V776-I779 HydrophobicContact CG1-CG1 3.81Å; I779-L811 HydrophobicContact CG2-CD1 3.93Å; I779-L812 WeakPolarHBondContact CA-O 3.42Å
780L98.6Very high96.4Very high21 Ų2131.3 Ų31.311%0.1117%0.167CC..EExtended strand (participates in β ladder)trans-148.3149.4179.3-172.172.4000109.5Y717 L782 P788 L812 V848 L878Y717-L780 HydrophobicContact CE2-CD1 4.06Å; L780-L782 HydrophobicContact CD2-CD2 3.78Å; L780-L782 HydrophobicContact CG-CD2 4.33Å; L780-P788 HydrophobicContact CD1-CB 4.19Å; L780-P788 HydrophobicContact CD2-CB 4.04Å; L780-P788 HydrophobicContact CD2-CG 4.04Å; L780-P788 HydrophobicContact CG-CB 4.35Å; L780-L812 HydrophobicContact CB-CB 4.23Å; L780-L812 HydrophobicContact CB-CD2 4.3Å; L780-L812 HydrophobicContact CD2-CD2 4.03Å; L780-L812 PolarHBondContact N-O 3.26Å; L780-L812 PolarHBondContact O-N 3.14Å; L780-V848 HydrophobicContact CD1-CG2 3.85Å; L780-V848 HydrophobicContact CD2-CG2 3.36Å; L780-V848 HydrophobicContact CG-CG2 4.23Å; L780-L878 HydrophobicContact CD2-CD1 4.49Å
781V98.7Very high96.5Very high0 Ų034.9 Ų34.90%018%0.183CC..EExtended strand (participates in β ladder)trans-115.3134.6170.8176.90000108.6Y717 A719 T721 P788 L789 H809 Q810 L811 L824Y717-V781 HydrophobicContact CE1-CB 4.22Å; Y717-V781 HydrophobicContact CE1-CG2 4.02Å; A719-V781 HydrophobicContact CB-CB 4.36Å; A719-V781 HydrophobicContact CB-CG2 3.9Å; T721-V781 HydrophobicContact CG2-CG1 4.4Å; T721-V781 HydrophobicContact CG2-CG2 4.37Å; V781-P788 WeakPolarHBondContact O-CA 3.38Å; V781-L789 HydrophobicContact CB-CD1 3.77Å; V781-L789 HydrophobicContact CB-CG 4.06Å; V781-L789 HydrophobicContact CG1-CD1 3.76Å; V781-L789 HydrophobicContact CG1-CG 4.02Å; V781-L789 PolarHBondContact O-N 3.45Å; V781-H809 HydrophobicContact CG1-CB 4.33Å; V781-Q810 CarbonylContact C-O 3.56Å; V781-Q810 WeakPolarHBondContact CA-O 3.17Å; V781-L811 HydrophobicContact CG2-CD1 4.15Å; V781-L824 HydrophobicContact CG1-CD1 4.11Å; V781-L824 HydrophobicContact CG2-CD1 4.41Å
782L98.5Very high96.7Very high0 Ų028.1 Ų28.10%015%0.152CC..EExtended strand (participates in β ladder)trans-105.8141.8172.2-45.1176.2000109.3L780 V787 P788 H809 Q810 L878 P879L780-L782 HydrophobicContact CD2-CD2 3.78Å; L780-L782 HydrophobicContact CG-CD2 4.33Å; L782-V787 CarbonylContact C-O 3.58Å; L782-V787 VanDerWaalsContact CA-O 3.23Å; L782-V787 WeakPolarHBondContact CA-O 3.26Å; L782-P788 HydrophobicContact CD2-CB 4.2Å; L782-P788 HydrophobicContact CD2-CG 3.79Å; L782-H809 CarbonylContact O-C 3.58Å; L782-H809 VanDerWaalsContact O-CA 3.28Å; L782-H809 WeakPolarHBondContact O-CA 3.33Å; L782-H809 WeakPolarHBondContact O-CB 3.3Å; L782-Q810 HydrophobicContact CB-CB 4.28Å; L782-Q810 PolarHBondContact N-O 3.05Å; L782-Q810 PolarHBondContact O-N 3.41Å; L782-L878 HydrophobicContact CD1-CD2 4.43Å; L782-L878 HydrophobicContact CD2-CD1 4.2Å; L782-P879 HydrophobicContact CD1-CB 3.96Å
783D97.8Very high97Very high10 Ų1028.9 Ų28.95%0.05316%0.156CC..  trans-74.1-172.3176.776.1-3.6000112.6H785 S786 V787 L789 P803 D804D783-H785 VanDerWaalsContact C-N 3.25Å; D783-H785 PolarHBondContact O-N 2.84Å; D783-H785 WeakPolarHBondContact OD1-CA 3.16Å; D783-H785 PolarHBondContact OD1-N 2.91Å; D783-S786 WeakPolarHBondContact O-CA 3.47Å; D783-S786 PolarHBondContact O-N 3.32Å; D783-S786 PolarHBondContact OD1-N 3.15Å; D783-V787 PolarHBondContact N-O 3.04Å; D783-V787 PolarHBondContact OD1-N 2.89Å; D783-L789 HydrophobicContact CB-CD2 4.32Å; D783-P803 HydrophobicContact CB-CB 4.04Å; D783-D804 HydrophobicContact CB-CB 4.4Å; D783-D804 PolarHBondContact OD2-N 3.39Å
784G95.6Very high97.2Very high22 Ų2225.4 Ų25.423%0.22714%0.144CC..THydrogen-bonded Turntrans-62.2-27178.300000115S786 D804G784-S786 VanDerWaalsContact C-N 3.28Å; G784-D804 VanDerWaalsContact CA-OD2 3.23Å; G784-D804 WeakPolarHBondContact CA-OD2 3.49Å; G784-D804 PolarHBondContact N-O 3.05Å
785H96.8Very high97.5Very high135 Ų13527.2 Ų27.263%0.62516%0.155SC*.THydrogen-bonded Turntrans-87.56.1171.7-65.7125.7000113.5D783 V787 D804D783-H785 VanDerWaalsContact C-N 3.25Å; D783-H785 PolarHBondContact O-N 2.84Å; D783-H785 WeakPolarHBondContact OD1-CA 3.16Å; D783-H785 PolarHBondContact OD1-N 2.91Å; H785-V787 HydrophobicContact CB-CG2 4.22Å; H785-V787 PolarHBondContact O-N 2.6Å; H785-D804 VanDerWaalsContact CE1-CG 3.46Å; H785-D804 IonicContact CE1-OD1 3.01Å; H785-D804 IonicContact CE1-OD2 3.97Å; H785-D804 WeakPolarHBondContact ND1-CB 3.31Å; H785-D804 IonicContact ND1-OD2 2.78Å
786S97.1Very high97.5Very high24 Ų2430.4 Ų30.417%0.16818%0.181CC..SBendtrans63.226.3-176.3-52.20000114.1D783 G784 Q810D783-S786 WeakPolarHBondContact O-CA 3.47Å; D783-S786 PolarHBondContact O-N 3.32Å; D783-S786 PolarHBondContact OD1-N 3.15Å; G784-S786 VanDerWaalsContact C-N 3.28Å; S786-Q810 PolarHBondContact OG-NE2 2.87Å
787V97.3Very high97.4Very high57 Ų5736 Ų3635%0.34521%0.207SC..PPolyproline II helixtrans-90.1136171.6-179.20000108.7L782 D783 H785L782-V787 CarbonylContact C-O 3.58Å; L782-V787 VanDerWaalsContact CA-O 3.23Å; L782-V787 WeakPolarHBondContact CA-O 3.26Å; D783-V787 PolarHBondContact N-O 3.04Å; D783-V787 PolarHBondContact OD1-N 2.89Å; H785-V787 HydrophobicContact CB-CG2 4.22Å; H785-V787 PolarHBondContact O-N 2.6Å
788P98.1Very high97.3Very high17 Ų1738.1 Ų38.111%0.1122%0.218CC..BIsolated β-bridgetrans-54.7141.1173.9-26.436.6000112.3L780 V781 L782 V848 H862 L878L780-P788 HydrophobicContact CD1-CB 4.19Å; L780-P788 HydrophobicContact CD2-CB 4.04Å; L780-P788 HydrophobicContact CD2-CG 4.04Å; L780-P788 HydrophobicContact CG-CB 4.35Å; V781-P788 WeakPolarHBondContact O-CA 3.38Å; L782-P788 HydrophobicContact CD2-CB 4.2Å; L782-P788 HydrophobicContact CD2-CG 3.79Å; P788-V848 HydrophobicContact CB-CG1 4.3Å; P788-V848 HydrophobicContact CG-CG1 3.78Å; P788-V848 HydrophobicContact CG-CG2 4.39Å; P788-H862 HydrophobicContact CG-CB 4.1Å; P788-L878 HydrophobicContact CG-CD1 4.04Å
789L98.1Very high97.2Very high20 Ų2044.2 Ų44.211%0.10525%0.248CC..PPolyproline II helixtrans-57.2142.8173.5-64.7-176.6000110.8A719 D720 V781 D783 P803A719-L789 HydrophobicContact CB-CD1 3.85Å; D720-L789 WeakPolarHBondContact O-CD1 3.21Å; V781-L789 HydrophobicContact CB-CD1 3.77Å; V781-L789 HydrophobicContact CB-CG 4.06Å; V781-L789 HydrophobicContact CG1-CD1 3.76Å; V781-L789 HydrophobicContact CG1-CG 4.02Å; V781-L789 PolarHBondContact O-N 3.45Å; D783-L789 HydrophobicContact CB-CD2 4.32Å; L789-P803 HydrophobicContact CD2-CB 3.6Å; L789-P803 HydrophobicContact CD2-CG 4.24Å
790P97.3Very high96.9Very high36 Ų3648.2 Ų48.223%0.23428%0.276CS..PPolyproline II helixtrans-68.9163.4-17829.2-36.1000112.5E794 V795 K801P790-E794 HydrophobicContact CB-CB 4.13Å; P790-E794 HydrophobicContact CB-CG 4.21Å; P790-V795 HydrophobicContact CB-CG2 4.05Å; P790-V795 HydrophobicContact CG-CG2 3.33Å; P790-K801 HydrophobicContact CB-CB 4.46Å
791E96.6Very high96.7Very high76 Ų7652.2 Ų52.236%0.35529%0.293SS..PPolyproline II helixtrans-65.4154.3176.2-66.4168.6155.500111.2L793 E794 K905E791-L793 PolarHBondContact O-N 3.29Å; E791-E794 HydrophobicContact CB-CB 4.12Å; E791-E794 WeakPolarHBondContact CB-OE2 3.4Å; E791-E794 PolarHBondContact N-OE2 3.04Å; E791-E794 WeakPolarHBondContact O-CB 3.49Å; E791-E794 PolarHBondContact O-N 3.44Å; E791-K905 IonicContact OE1-NZ 3.24Å; E791-K905 IonicContact OE2-NZ 3.43Å; E791-K905 PolarHBondContact OE2-NZ 3.36Å
792P97.1Very high96.6Very high25 Ų2555.5 Ų55.516%0.16232%0.316CS..THydrogen-bonded Turntrans-55.1134.2175.2-25.134.7000111.8Y515 E794Y515-P792 WeakPolarHBondContact CD2-O 3.21Å; P792-E794 PolarHBondContact O-N 3.26Å
793L97.5Very high96.5Very high27 Ų2756.9 Ų56.914%0.14133%0.325CS..THydrogen-bonded Turntrans64.6-0.4-171.4-63.3173.9000116.7Y515 S598 E599 E791 A796 H797Y515-L793 HydrophobicContact CD2-CB 4.04Å; Y515-L793 HydrophobicContact CG-CB 4.21Å; S598-L793 WeakPolarHBondContact OG-CD1 3.47Å; E599-L793 HydrophobicContact CB-CD2 3.57Å; E599-L793 HydrophobicContact CB-CG 3.84Å; E599-L793 HydrophobicContact CG-CD2 3.66Å; E599-L793 HydrophobicContact CG-CG 4.45Å; E599-L793 PolarHBondContact OE2-N 3.32Å; E791-L793 PolarHBondContact O-N 3.29Å; L793-A796 HydrophobicContact CD2-CB 4.26Å; L793-A796 PolarHBondContact O-N 3.35Å; L793-H797 PolarHBondContact O-N 3.45Å; L793-H797 PolarHBondContact O-ND1 3.37Å
794E96.9Very high96.5Very high23 Ų2357.9 Ų57.911%0.10733%0.33CS..Hα-helixtrans-64.6-43177.6-178.5165.8-147.400111Y515 P790 E791 P792 A796 H797 D798 K801 K905Y515-E794 HydrophobicContact CE2-CB 3.86Å; Y515-E794 WeakPolarHBondContact OH-CG 3.38Å; P790-E794 HydrophobicContact CB-CB 4.13Å; P790-E794 HydrophobicContact CB-CG 4.21Å; E791-E794 HydrophobicContact CB-CB 4.12Å; E791-E794 WeakPolarHBondContact CB-OE2 3.4Å; E791-E794 PolarHBondContact N-OE2 3.04Å; E791-E794 WeakPolarHBondContact O-CB 3.49Å; E791-E794 PolarHBondContact O-N 3.44Å; P792-E794 PolarHBondContact O-N 3.26Å; E794-A796 VanDerWaalsContact C-N 3.3Å; E794-A796 PolarHBondContact O-N 3.22Å; E794-H797 PolarHBondContact O-N 3.37Å; E794-H797 VanDerWaalsContact O-N 3.11Å; E794-D798 PolarHBondContact O-N 3.33Å; E794-K801 HydrophobicContact CG-CB 4.46Å; E794-K801 HydrophobicContact CG-CG 4.45Å; E794-K905 IonicContact OE1-NZ 3.04Å; E794-K905 PolarHBondContact OE1-NZ 3.5Å; E794-K905 IonicContact OE2-NZ 3.69Å; E794-K905 PolarHBondContact OE2-NZ 3.05Å
795V97.3Very high96.4Very high37 Ų3759 Ų5922%0.22433%0.33CS..Hα-helixtrans-64.1-34.4177.2-177.10000112.4P790 H797 D798 L799P790-V795 HydrophobicContact CB-CG2 4.05Å; P790-V795 HydrophobicContact CG-CG2 3.33Å; V795-H797 PolarHBondContact O-N 3.43Å; V795-D798 CarbonylContact O-C 3.53Å; V795-D798 VanDerWaalsContact O-C 3.31Å; V795-D798 PolarHBondContact O-N 3.02Å; V795-L799 HydrophobicContact CG1-CD2 4.18Å; V795-L799 PolarHBondContact O-N 3.46Å
796A96Very high96.2Very high68 Ų6861.1 Ų61.156%0.56234%0.34SS*.Hα-helixtrans-67.7-25.2177.300000112.6L793 E794L793-A796 HydrophobicContact CD2-CB 4.26Å; L793-A796 PolarHBondContact O-N 3.35Å; E794-A796 VanDerWaalsContact C-N 3.3Å; E794-A796 PolarHBondContact O-N 3.22Å
797H95.8Very high95.9Very high118 Ų11861.1 Ų61.155%0.54634%0.344SS..Hα-helixtrans-99.1-23.1177.5-67.774.3000112.8Y515 L793 E794 V795Y515-H797 HydrophobicContact CD1-CB 4.14Å; Y515-H797 AromaticContact CD1-CD2 3.93Å; Y515-H797 AromaticContact CD1-CG 3.66Å; Y515-H797 AromaticContact CD1-ND1 3.72Å; Y515-H797 HydrophobicContact CE1-CB 4.13Å; Y515-H797 AromaticContact CG-ND1 3.91Å; L793-H797 PolarHBondContact O-N 3.45Å; L793-H797 PolarHBondContact O-ND1 3.37Å; E794-H797 PolarHBondContact O-N 3.37Å; E794-H797 VanDerWaalsContact O-N 3.11Å; V795-H797 PolarHBondContact O-N 3.43Å
798D95.1Very high95.8Very high65 Ų6561.4 Ų61.435%0.34835%0.349SS..  trans-145.393.4178-174.8-2.3000110.4E794 V795 S800 K801E794-D798 PolarHBondContact O-N 3.33Å; V795-D798 CarbonylContact O-C 3.53Å; V795-D798 VanDerWaalsContact O-C 3.31Å; V795-D798 PolarHBondContact O-N 3.02Å; D798-S800 VanDerWaalsContact CG-OG 3.25Å; D798-S800 PolarHBondContact O-N 3.22Å; D798-S800 VanDerWaalsContact O-N 3.14Å; D798-S800 VanDerWaalsContact OD1-CB 3.23Å; D798-S800 WeakPolarHBondContact OD1-CB 3.37Å; D798-S800 PolarHBondContact OD1-N 2.96Å; D798-S800 PolarHBondContact OD1-OG 3.4Å; D798-S800 PolarHBondContact OD2-OG 3.44Å; D798-K801 HydrophobicContact CB-CG 4.21Å; D798-K801 PolarHBondContact O-N 2.86Å; D798-K801 VanDerWaalsContact O-N 3.07Å
799L95.4Very high95.8Very high138 Ų13860.6 Ų60.672%0.72334%0.343SS*.G310 helixtrans-61.9-19.8178.8-74.3171000113.1V795 K801 S802V795-L799 HydrophobicContact CG1-CD2 4.18Å; V795-L799 PolarHBondContact O-N 3.46Å; L799-K801 PolarHBondContact O-N 3.11Å; L799-S802 VanDerWaalsContact O-CB 3.27Å; L799-S802 WeakPolarHBondContact O-CB 3.47Å; L799-S802 PolarHBondContact O-N 3.5Å; L799-S802 VanDerWaalsContact O-N 3.09Å
800S94.1Very high95.8Very high94 Ų9460 Ų6066%0.65734%0.34SS*.G310 helixtrans-66.5-18.2176.379.70000112.7D798 S802D798-S800 VanDerWaalsContact CG-OG 3.25Å; D798-S800 PolarHBondContact O-N 3.22Å; D798-S800 VanDerWaalsContact O-N 3.14Å; D798-S800 VanDerWaalsContact OD1-CB 3.23Å; D798-S800 WeakPolarHBondContact OD1-CB 3.37Å; D798-S800 PolarHBondContact OD1-N 2.96Å; D798-S800 PolarHBondContact OD1-OG 3.4Å; D798-S800 PolarHBondContact OD2-OG 3.44Å; S800-S802 VanDerWaalsContact C-N 3.32Å
801K94.3Very high95.9Very high104 Ų10458.3 Ų58.345%0.45233%0.329SS..G310 helixtrans-90.48.8175.2-55.6-57.7-179.6-168.50113.4P790 E794 D798 L799P790-K801 HydrophobicContact CB-CB 4.46Å; E794-K801 HydrophobicContact CG-CB 4.46Å; E794-K801 HydrophobicContact CG-CG 4.45Å; D798-K801 HydrophobicContact CB-CG 4.21Å; D798-K801 PolarHBondContact O-N 2.86Å; D798-K801 VanDerWaalsContact O-N 3.07Å; L799-K801 PolarHBondContact O-N 3.11Å
802S96.7Very high96Very high70 Ų7054.8 Ų54.849%0.4931%0.312SS..  trans-56.1128.7175.4-172.10000110.4L799 S800L799-S802 VanDerWaalsContact O-CB 3.27Å; L799-S802 WeakPolarHBondContact O-CB 3.47Å; L799-S802 PolarHBondContact O-N 3.5Å; L799-S802 VanDerWaalsContact O-N 3.09Å; S800-S802 VanDerWaalsContact C-N 3.32Å
803P96.6Very high96.1Very high28 Ų2853.6 Ų53.618%0.18231%0.305CS..  trans-67.1145-177.928-34.5000111.4D783 L789 M805D783-P803 HydrophobicContact CB-CB 4.04Å; L789-P803 HydrophobicContact CD2-CB 3.6Å; L789-P803 HydrophobicContact CD2-CG 4.24Å; P803-M805 HydrophobicContact CB-SD 4.25Å; P803-M805 HydrophobicContact CG-SD 3.97Å; P803-M805 PolarHBondContact O-N 3.09Å; P803-M805 VanDerWaalsContact O-N 3.1Å
804D96.6Very high96.1Very high31 Ų3152.5 Ų52.517%0.16630%0.299CS..  trans-73.2103.7173.417859.8000112.1D783 G784 H785 Q806 G807 H809D783-D804 HydrophobicContact CB-CB 4.4Å; D783-D804 PolarHBondContact OD2-N 3.39Å; G784-D804 VanDerWaalsContact CA-OD2 3.23Å; G784-D804 WeakPolarHBondContact CA-OD2 3.49Å; G784-D804 PolarHBondContact N-O 3.05Å; H785-D804 VanDerWaalsContact CE1-CG 3.46Å; H785-D804 IonicContact CE1-OD1 3.01Å; H785-D804 IonicContact CE1-OD2 3.97Å; H785-D804 WeakPolarHBondContact ND1-CB 3.31Å; H785-D804 IonicContact ND1-OD2 2.78Å; D804-Q806 PolarHBondContact OD1-N 2.99Å; D804-G807 PolarHBondContact OD2-N 2.91Å; D804-H809 PolarHBondContact O-NE2 3.31Å; D804-H809 VanDerWaalsContact O-NE2 3.12Å
805M94.7Very high96.2Very high47 Ų4751.5 Ų51.523%0.23230%0.295CS..  trans-86.5-3.4177.4-53.8-54.6-7700113.1Y722 H729 P803 H809Y722-M805 HydrophobicContact CE2-CE 4.05Å; Y722-M805 PolarHBondContact OH-O 3.4Å; H729-M805 HydrophobicContact CB-CE 3.49Å; H729-M805 VanDerWaalsContact CB-CE 3.49Å; H729-M805 WeakPolarHBondContact CD2-CE 3.5Å; P803-M805 HydrophobicContact CB-SD 4.25Å; P803-M805 HydrophobicContact CG-SD 3.97Å; P803-M805 PolarHBondContact O-N 3.09Å; P803-M805 VanDerWaalsContact O-N 3.1Å; M805-H809 PolarHBondContact SD-CE1 3.12Å; M805-H809 PolarHBondContact SD-NE2 3.33Å; M805-H809 VanDerWaalsContact SD-NE2 3.43Å
806Q91.8Very high96.2Very high179 Ų17950.3 Ų50.384%0.83629%0.287SS*.SBendtrans-79.8-40.8179.2-62.5-61.4-37.900111.5D804D804-Q806 PolarHBondContact OD1-N 2.99Å
807G91.5Very high96.2Very high24 Ų2447.5 Ų47.525%0.24726%0.262CS..SBendtrans-80.4163175.800000113.7D804 H809D804-G807 PolarHBondContact OD2-N 2.91Å; G807-H809 PolarHBondContact O-N 3.33Å
808S94.3Very high96.3Very high63 Ų6342.5 Ų42.544%0.44124%0.239SC..PPolyproline II helixtrans-74.7119.4177.2179.30000111.1T823 L824S808-T823 WeakPolarHBondContact OG-CG2 3.45Å; S808-L824 PolarHBondContact OG-O 3.15Å
809H98.2Very high96.4Very high0 Ų039.4 Ų39.40%022%0.222CC..PPolyproline II helixtrans-63.1154.3176.3-72.6-159.3000112.6T721 Y722 V781 L782 D804 M805 G807 L824T721-H809 PolarHBondContact OG1-ND1 3.1Å; Y722-H809 HydrophobicContact CD2-CB 4.08Å; Y722-H809 AromaticContact CD2-CG 3.76Å; Y722-H809 AromaticContact CD2-ND1 3.92Å; Y722-H809 AromaticContact CE2-CD2 3.71Å; Y722-H809 AromaticContact CE2-CE1 3.95Å; Y722-H809 AromaticContact CE2-CG 3.84Å; Y722-H809 AromaticContact CE2-ND1 3.98Å; Y722-H809 AromaticContact CE2-NE2 3.78Å; V781-H809 HydrophobicContact CG1-CB 4.33Å; L782-H809 CarbonylContact O-C 3.58Å; L782-H809 VanDerWaalsContact O-CA 3.28Å; L782-H809 WeakPolarHBondContact O-CA 3.33Å; L782-H809 WeakPolarHBondContact O-CB 3.3Å; D804-H809 PolarHBondContact O-NE2 3.31Å; D804-H809 VanDerWaalsContact O-NE2 3.12Å; M805-H809 PolarHBondContact SD-CE1 3.12Å; M805-H809 PolarHBondContact SD-NE2 3.33Å; M805-H809 VanDerWaalsContact SD-NE2 3.43Å; G807-H809 PolarHBondContact O-N 3.33Å; H809-L824 HydrophobicContact CB-CB 4.29Å; H809-L824 HydrophobicContact CB-CD1 4.18Å; H809-L824 WeakPolarHBondContact O-CB 3.43Å; H809-L824 PolarHBondContact O-N 3.08Å
810Q98.4Very high96.6Very high8 Ų834.2 Ų34.24%0.03719%0.194CC..EExtended strand (participates in β ladder)trans-127.3126.6-175.9-61.417161.900110.6V781 L782 S786 V821 F822V781-Q810 CarbonylContact C-O 3.56Å; V781-Q810 WeakPolarHBondContact CA-O 3.17Å; L782-Q810 HydrophobicContact CB-CB 4.28Å; L782-Q810 PolarHBondContact N-O 3.05Å; L782-Q810 PolarHBondContact O-N 3.41Å; S786-Q810 PolarHBondContact OG-NE2 2.87Å; Q810-V821 HydrophobicContact CB-CG1 3.83Å; Q810-V821 HydrophobicContact CG-CG1 4.35Å; Q810-F822 CarbonylContact C-O 3.52Å; Q810-F822 VanDerWaalsContact CA-O 3.28Å; Q810-F822 WeakPolarHBondContact CA-O 3.25Å
811L98.7Very high96.8Very high0 Ų029.7 Ų29.70%016%0.162CC..EExtended strand (participates in β ladder)trans-87.5120.5172.5173.871.1000109.6W734 I768 I779 V781 V813 V821 F822 L824 V827W734-L811 HydrophobicContact CD2-CD1 4.28Å; W734-L811 HydrophobicContact CE3-CD1 3.9Å; W734-L811 HydrophobicContact CE3-CD2 4.17Å; W734-L811 HydrophobicContact CH2-CD1 4.14Å; W734-L811 HydrophobicContact CH2-CD2 3.86Å; W734-L811 HydrophobicContact CZ2-CD1 4.49Å; W734-L811 HydrophobicContact CZ3-CD1 3.83Å; W734-L811 HydrophobicContact CZ3-CD2 3.42Å; W734-L811 VanDerWaalsContact CZ3-CD2 3.42Å; W734-L811 HydrophobicContact CZ3-CG 4.24Å; I768-L811 HydrophobicContact CD1-CD2 3.89Å; I779-L811 HydrophobicContact CG2-CD1 3.93Å; V781-L811 HydrophobicContact CG2-CD1 4.15Å; L811-V813 HydrophobicContact CD1-CG2 4.42Å; L811-V813 HydrophobicContact CD2-CG2 3.95Å; L811-V813 HydrophobicContact CG-CG2 3.91Å; L811-V821 CarbonylContact O-C 3.6Å; L811-V821 WeakPolarHBondContact O-CA 3.39Å; L811-F822 HydrophobicContact CB-CB 4.32Å; L811-F822 HydrophobicContact CD2-CD2 4.26Å; L811-F822 HydrophobicContact CG-CD2 4.49Å; L811-F822 PolarHBondContact N-O 3.5Å; L811-F822 PolarHBondContact O-N 2.97Å; L811-L824 HydrophobicContact CB-CD1 4.19Å; L811-L824 HydrophobicContact CB-CD2 3.99Å; L811-L824 HydrophobicContact CB-CG 4.01Å; L811-V827 HydrophobicContact CD2-CG1 4.35Å
812L98.7Very high96.9Very high1 Ų125.2 Ų25.21%0.00514%0.143CC..EExtended strand (participates in β ladder)trans-101.1120.4171.6172.760.5000110.1I779 L780 V814 K820 V821 L864 L878 L881I779-L812 WeakPolarHBondContact CA-O 3.42Å; L780-L812 HydrophobicContact CB-CB 4.23Å; L780-L812 HydrophobicContact CB-CD2 4.3Å; L780-L812 HydrophobicContact CD2-CD2 4.03Å; L780-L812 PolarHBondContact N-O 3.26Å; L780-L812 PolarHBondContact O-N 3.14Å; L812-V814 HydrophobicContact CD1-CG2 4.24Å; L812-V814 HydrophobicContact CG-CG2 4.18Å; L812-K820 WeakPolarHBondContact CA-O 3.41Å; L812-V821 HydrophobicContact CD1-CG2 3.88Å; L812-L864 HydrophobicContact CD2-CD1 4.11Å; L812-L864 HydrophobicContact CD2-CD2 4.19Å; L812-L878 HydrophobicContact CD2-CD2 3.55Å; L812-L881 HydrophobicContact CD1-CD1 4.47Å; L812-L881 HydrophobicContact CD1-CD2 3.86Å
813V98.7Very high97Very high1 Ų123.7 Ų23.71%0.00613%0.13CC..EExtended strand (participates in β ladder)trans-114124.1174.8-176.80000109I742 L770 V776 L811 K820 F822I742-V813 HydrophobicContact CD1-CG1 3.89Å; I742-V813 HydrophobicContact CG1-CG1 4.05Å; I742-V813 HydrophobicContact CG1-CG2 4.46Å; L770-V813 HydrophobicContact CD1-CG1 4.1Å; L770-V813 HydrophobicContact CD2-CG1 4.42Å; V776-V813 HydrophobicContact CG1-CG1 4.03Å; V776-V813 HydrophobicContact CG2-CG1 4.46Å; L811-V813 HydrophobicContact CD1-CG2 4.42Å; L811-V813 HydrophobicContact CD2-CG2 3.95Å; L811-V813 HydrophobicContact CG-CG2 3.91Å; V813-K820 PolarHBondContact N-O 3.06Å; V813-K820 PolarHBondContact O-N 2.75Å; V813-F822 HydrophobicContact CB-CE2 4.1Å; V813-F822 HydrophobicContact CG2-CD2 4.09Å; V813-F822 HydrophobicContact CG2-CE2 3.79Å
814V98.6Very high97.1Very high4 Ų422.6 Ų22.62%0.02412%0.123CC..EExtended strand (participates in β ladder)trans-112.8120.9177-172.40000108.9V777 G778 L812 F819 V843 V846V777-V814 HydrophobicContact CG2-CB 4.39Å; V777-V814 HydrophobicContact CG2-CG1 3.92Å; V777-V814 WeakPolarHBondContact CG2-O 3.14Å; V777-V814 PolarHBondContact N-O 2.72Å; G778-V814 PolarHBondContact N-O 3.47Å; G778-V814 VanDerWaalsContact N-O 3.12Å; G778-V814 PolarHBondContact O-N 3.37Å; L812-V814 HydrophobicContact CD1-CG2 4.24Å; L812-V814 HydrophobicContact CG-CG2 4.18Å; V814-F819 HydrophobicContact CB-CD1 4.18Å; V814-F819 HydrophobicContact CB-CE1 4.35Å; V814-F819 HydrophobicContact CG1-CD1 3.62Å; V814-F819 HydrophobicContact CG1-CE1 3.42Å; V814-F819 VanDerWaalsContact CG1-CE1 3.42Å; V814-F819 HydrophobicContact CG1-CG 4.25Å; V814-F819 HydrophobicContact CG1-CZ 3.92Å; V814-F819 HydrophobicContact CG2-CD1 3.59Å; V814-F819 HydrophobicContact CG2-CE1 3.97Å; V814-V843 HydrophobicContact CG1-CG1 4.34Å; V814-V846 HydrophobicContact CB-CG1 4.01Å; V814-V846 HydrophobicContact CG1-CB 4.42Å; V814-V846 HydrophobicContact CG1-CG1 3.93Å; V814-V846 HydrophobicContact CG2-CG1 4.21Å
815S98.3Very high97Very high1 Ų121.4 Ų21.41%0.00712%0.117CC..EExtended strand (participates in β ladder)trans-106173.5170.990.40000110.7H772 P775 E817 Q818H772-S815 PolarHBondContact NE2-OG 2.8Å; P775-S815 CarbonylContact O-C 3.56Å; P775-S815 WeakPolarHBondContact O-CA 3.37Å; P775-S815 VanDerWaalsContact O-CB 3.31Å; P775-S815 WeakPolarHBondContact O-CB 3.33Å; S815-E817 PolarHBondContact O-N 2.9Å; S815-E817 PolarHBondContact OG-N 3.33Å; S815-E817 VanDerWaalsContact OG-N 3.1Å; S815-Q818 PolarHBondContact N-O 3.26Å; S815-Q818 PolarHBondContact OG-N 3.26Å; S815-Q818 VanDerWaalsContact OG-N 3.12Å; S815-Q818 PolarHBondContact OG-O 3.34Å
816E97Very high97Very high13 Ų1327.5 Ų27.56%0.06114%0.142CC..SBendtrans-55.7-16.5172.2-68.9-164.9148.400113.8R703 P775 V777 R842 V843 R844R703-E816 IonicContact NH2-OE2 2.81Å; R703-E816 PolarHBondContact NH2-OE2 3.06Å; R703-E816 VanDerWaalsContact NH2-OE2 3.1Å; P775-E816 HydrophobicContact CB-CG 4.07Å; P775-E816 HydrophobicContact CG-CG 4.19Å; P775-E816 PolarHBondContact O-N 2.97Å; V777-E816 HydrophobicContact CG1-CG 3.87Å; E816-R842 CarbonylContact O-C 3.59Å; E816-R842 WeakPolarHBondContact O-CA 3.46Å; E816-R842 WeakPolarHBondContact O-CB 3.46Å; E816-V843 PolarHBondContact O-N 2.75Å; E816-R844 IonicContact OE1-NH1 2.97Å; E816-R844 PolarHBondContact OE1-NH1 3.42Å
817E96.6Very high97.2Very high8 Ų820.1 Ų20.14%0.03711%0.109CC..SBendtrans-125.7-27.3-169.7-62.2175.6-174.100114.7I700 R703 H772 A774 S815 L835 T836I700-E817 HydrophobicContact CD1-CB 4.49Å; I700-E817 WeakPolarHBondContact CG2-OE2 3.45Å; R703-E817 IonicContact NE-OE1 2.68Å; R703-E817 IonicContact NH2-OE1 3.14Å; R703-E817 PolarHBondContact NH2-OE1 3.5Å; H772-E817 IonicContact CD2-OE2 3.95Å; A774-E817 HydrophobicContact CB-CB 4.1Å; A774-E817 HydrophobicContact CB-CG 3.8Å; S815-E817 PolarHBondContact O-N 2.9Å; S815-E817 PolarHBondContact OG-N 3.33Å; S815-E817 VanDerWaalsContact OG-N 3.1Å; E817-L835 PolarHBondContact O-N 2.76Å; E817-L835 VanDerWaalsContact O-N 3.09Å; E817-T836 WeakPolarHBondContact CA-OG1 3.37Å; E817-T836 WeakPolarHBondContact CB-OG1 3.49Å; E817-T836 WeakPolarHBondContact CG-OG1 3.44Å; E817-T836 PolarHBondContact O-N 2.83Å
818Q97Very high97.4Very high13 Ų1321.7 Ų21.76%0.06112%0.117CC..  trans-143.3147.8-174.3-52-176.121.400111.7I700 S815 L833 K834I700-Q818 HydrophobicContact CD1-CG 4.38Å; S815-Q818 PolarHBondContact N-O 3.26Å; S815-Q818 PolarHBondContact OG-N 3.26Å; S815-Q818 VanDerWaalsContact OG-N 3.12Å; S815-Q818 PolarHBondContact OG-O 3.34Å; Q818-L833 CarbonylContact C-O 3.58Å; Q818-L833 WeakPolarHBondContact CA-O 3.39Å; Q818-K834 HydrophobicContact CG-CB 4.44Å; Q818-K834 HydrophobicContact CG-CG 4.13Å
819F98.4Very high97.4Very high0 Ų022.3 Ų22.30%013%0.126CC..EExtended strand (participates in β ladder)trans-102.8134.6164.8-57.5-108.2000107.5V814 K832 L833 L835 V843 V846 L864 V866 V876 L881V814-F819 HydrophobicContact CB-CD1 4.18Å; V814-F819 HydrophobicContact CB-CE1 4.35Å; V814-F819 HydrophobicContact CG1-CD1 3.62Å; V814-F819 HydrophobicContact CG1-CE1 3.42Å; V814-F819 VanDerWaalsContact CG1-CE1 3.42Å; V814-F819 HydrophobicContact CG1-CG 4.25Å; V814-F819 HydrophobicContact CG1-CZ 3.92Å; V814-F819 HydrophobicContact CG2-CD1 3.59Å; V814-F819 HydrophobicContact CG2-CE1 3.97Å; F819-K832 CarbonylContact O-C 3.59Å; F819-K832 WeakPolarHBondContact O-CA 3.46Å; F819-L833 HydrophobicContact CB-CB 4.22Å; F819-L833 HydrophobicContact CD2-CB 4.28Å; F819-L833 HydrophobicContact CD2-CD2 3.9Å; F819-L833 HydrophobicContact CD2-CG 4.3Å; F819-L833 HydrophobicContact CE2-CD2 4.29Å; F819-L833 PolarHBondContact N-O 3.01Å; F819-L833 PolarHBondContact O-N 3Å; F819-L835 HydrophobicContact CE2-CB 4.14Å; F819-L835 HydrophobicContact CE2-CD2 4.11Å; F819-V843 HydrophobicContact CE2-CG2 3.81Å; F819-V843 HydrophobicContact CZ-CG2 3.69Å; F819-V846 HydrophobicContact CE1-CG2 4.5Å; F819-L864 HydrophobicContact CD1-CD1 3.71Å; F819-L864 HydrophobicContact CE1-CD1 3.72Å; F819-V866 HydrophobicContact CE1-CG2 3.94Å; F819-V866 HydrophobicContact CZ-CG1 4.01Å; F819-V866 HydrophobicContact CZ-CG2 3.78Å; F819-V876 HydrophobicContact CZ-CG2 4.35Å; F819-L881 HydrophobicContact CB-CD1 3.65Å; F819-L881 HydrophobicContact CB-CD2 4Å; F819-L881 HydrophobicContact CB-CG 4.33Å
820K98.4Very high97.3Very high29 Ų2927.6 Ų27.613%0.12615%0.149CC..EExtended strand (participates in β ladder)trans-137131.4179.2-63-178.279.1-1770110.5L770 L812 V813 F822 L831 K832L770-K820 HydrophobicContact CD2-CD 3.88Å; L812-K820 WeakPolarHBondContact CA-O 3.41Å; V813-K820 PolarHBondContact N-O 3.06Å; V813-K820 PolarHBondContact O-N 2.75Å; K820-F822 HydrophobicContact CB-CD2 4.47Å; K820-F822 HydrophobicContact CB-CE2 3.67Å; K820-F822 HydrophobicContact CB-CZ 3.92Å; K820-F822 HydrophobicContact CD-CZ 4.15Å; K820-L831 WeakPolarHBondContact CA-O 3.46Å; K820-K832 HydrophobicContact CG-CB 4.16Å
821V98.4Very high97.2Very high0 Ų029.7 Ų29.70%016%0.16CC..EExtended strand (participates in β ladder)trans-105.9133.6171.4-179.60000109Q810 L811 L812 K830 L831 L881Q810-V821 HydrophobicContact CB-CG1 3.83Å; Q810-V821 HydrophobicContact CG-CG1 4.35Å; L811-V821 CarbonylContact O-C 3.6Å; L811-V821 WeakPolarHBondContact O-CA 3.39Å; L812-V821 HydrophobicContact CD1-CG2 3.88Å; V821-K830 PolarHBondContact O-N 2.8Å; V821-L831 HydrophobicContact CB-CB 4.03Å; V821-L831 HydrophobicContact CG2-CB 4.25Å; V821-L831 HydrophobicContact CG2-CD1 4.45Å; V821-L831 PolarHBondContact N-O 2.88Å; V821-L831 PolarHBondContact O-N 3.01Å; V821-L881 HydrophobicContact CG2-CD1 3.76Å; V821-L881 HydrophobicContact CG2-CD2 4.33Å; V821-L881 HydrophobicContact CG2-CG 4Å
822F98.3Very high97.1Very high10 Ų1036.6 Ų36.64%0.04419%0.19CC..EExtended strand (participates in β ladder)trans-121.2146.1175.2-54-94.3000109.9L770 Q810 L811 V813 K820 V827 S828 A829L770-F822 HydrophobicContact CD2-CZ 4.39Å; Q810-F822 CarbonylContact C-O 3.52Å; Q810-F822 VanDerWaalsContact CA-O 3.28Å; Q810-F822 WeakPolarHBondContact CA-O 3.25Å; L811-F822 HydrophobicContact CB-CB 4.32Å; L811-F822 HydrophobicContact CD2-CD2 4.26Å; L811-F822 HydrophobicContact CG-CD2 4.49Å; L811-F822 PolarHBondContact N-O 3.5Å; L811-F822 PolarHBondContact O-N 2.97Å; V813-F822 HydrophobicContact CB-CE2 4.1Å; V813-F822 HydrophobicContact CG2-CD2 4.09Å; V813-F822 HydrophobicContact CG2-CE2 3.79Å; K820-F822 HydrophobicContact CB-CD2 4.47Å; K820-F822 HydrophobicContact CB-CE2 3.67Å; K820-F822 HydrophobicContact CB-CZ 3.92Å; K820-F822 HydrophobicContact CD-CZ 4.15Å; F822-V827 HydrophobicContact CB-CG1 3.83Å; F822-V827 HydrophobicContact CD1-CG1 3.86Å; F822-V827 WeakPolarHBondContact CD1-O 3.44Å; F822-V827 HydrophobicContact CG-CG1 3.85Å; F822-S828 CarbonylContact C-O 3.15Å; F822-S828 VanDerWaalsContact CA-O 3.29Å; F822-S828 WeakPolarHBondContact CA-O 3.3Å; F822-A829 HydrophobicContact CD1-CB 3.92Å; F822-A829 HydrophobicContact CE1-CB 3.93Å
823T97.9Very high97Very high37 Ų3737.2 Ų37.223%0.22719%0.193CC..EExtended strand (participates in β ladder)trans-84.8129.5173.5-57.10000110.2S808 V827 S828S808-T823 WeakPolarHBondContact OG-CG2 3.45Å; T823-V827 VanDerWaalsContact O-CA 3.25Å; T823-V827 WeakPolarHBondContact O-CA 3.39Å; T823-V827 PolarHBondContact O-N 3.04Å; T823-S828 PolarHBondContact N-O 2.82Å; T823-S828 PolarHBondContact O-N 2.83Å
824L97.6Very high96.9Very high5 Ų541.6 Ų41.63%0.02621%0.212CC..THydrogen-bonded Turntrans-90.1151.1175.9-69.1176.4000111.4T721 W734 V781 S808 H809 L811 V827T721-L824 HydrophobicContact CG2-CD1 3.96Å; T721-L824 WeakPolarHBondContact OG1-CD1 3.38Å; W734-L824 HydrophobicContact CH2-CD2 4.01Å; W734-L824 HydrophobicContact CZ2-CD2 4.42Å; V781-L824 HydrophobicContact CG1-CD1 4.11Å; V781-L824 HydrophobicContact CG2-CD1 4.41Å; S808-L824 PolarHBondContact OG-O 3.15Å; H809-L824 HydrophobicContact CB-CB 4.29Å; H809-L824 HydrophobicContact CB-CD1 4.18Å; H809-L824 WeakPolarHBondContact O-CB 3.43Å; H809-L824 PolarHBondContact O-N 3.08Å; L811-L824 HydrophobicContact CB-CD1 4.19Å; L811-L824 HydrophobicContact CB-CD2 3.99Å; L811-L824 HydrophobicContact CB-CG 4.01Å; L824-V827 HydrophobicContact CD2-CG2 4.24Å
825P95.9Very high96.6Very high7 Ų741.4 Ų41.45%0.04521%0.211CC..THydrogen-bonded Turncis-85.5-7-034.3-37.8000114.5Y722 S726 K766 V827Y722-P825 WeakPolarHBondContact O-CA 3.36Å; Y722-P825 WeakPolarHBondContact O-CB 3.5Å; S726-P825 VanDerWaalsContact OG-CD 3.31Å; S726-P825 WeakPolarHBondContact OG-CD 3.4Å; K766-P825 WeakPolarHBondContact CE-O 3.07Å; K766-P825 PolarHBondContact NZ-O 3.2Å; K766-P825 VanDerWaalsContact NZ-O 3.17Å; P825-V827 PolarHBondContact O-N 3.44Å
826K94.8Very high96.4Very high174 Ų17442.5 Ų42.576%0.75722%0.218SC*.THydrogen-bonded Turntrans-69-20.1-172.7-68.1-177.3-179.5177.10113.9S828K826-S828 PolarHBondContact O-N 3.12Å
827V95.9Very high96.2Very high24 Ų2442.6 Ų42.615%0.14522%0.22CC..THydrogen-bonded Turntrans57.437.6-173.2-159.30000111.6K766 I768 L811 F822 T823 L824 P825K766-V827 HydrophobicContact CD-CG2 4.17Å; K766-V827 HydrophobicContact CG-CG2 4.47Å; I768-V827 HydrophobicContact CD1-CB 4.48Å; I768-V827 HydrophobicContact CD1-CG1 3.52Å; I768-V827 HydrophobicContact CD1-CG2 4.23Å; I768-V827 HydrophobicContact CG1-CG1 3.98Å; I768-V827 HydrophobicContact CG2-CG1 4.42Å; L811-V827 HydrophobicContact CD2-CG1 4.35Å; F822-V827 HydrophobicContact CB-CG1 3.83Å; F822-V827 HydrophobicContact CD1-CG1 3.86Å; F822-V827 WeakPolarHBondContact CD1-O 3.44Å; F822-V827 HydrophobicContact CG-CG1 3.85Å; T823-V827 VanDerWaalsContact O-CA 3.25Å; T823-V827 WeakPolarHBondContact O-CA 3.39Å; T823-V827 PolarHBondContact O-N 3.04Å; L824-V827 HydrophobicContact CD2-CG2 4.24Å; P825-V827 PolarHBondContact O-N 3.44Å
828S95.4Very high95.9Very high58 Ų5846.4 Ų46.441%0.40624%0.241SC..EExtended strand (participates in β ladder)trans-78.6126.417554.60000110.1F822 T823 K826 K830F822-S828 CarbonylContact C-O 3.15Å; F822-S828 VanDerWaalsContact CA-O 3.29Å; F822-S828 WeakPolarHBondContact CA-O 3.3Å; T823-S828 PolarHBondContact N-O 2.82Å; T823-S828 PolarHBondContact O-N 2.83Å; K826-S828 PolarHBondContact O-N 3.12Å; S828-K830 PolarHBondContact O-N 2.97Å
829A95.2Very high95.7Very high76 Ų7648.8 Ų48.863%0.62825%0.252SS*.EExtended strand (participates in β ladder)trans-63.9127-178.400000111.7F822F822-A829 HydrophobicContact CD1-CB 3.92Å; F822-A829 HydrophobicContact CE1-CB 3.93Å
830K95.1Very high95.4Very high110 Ų11051.2 Ų51.248%0.47828%0.277SS..EExtended strand (participates in β ladder)trans-110.7-53.1-176.7-170.9-173.6175-177.30111.9V821 S828V821-K830 PolarHBondContact O-N 2.8Å; S828-K830 PolarHBondContact O-N 2.97Å
831L96.4Very high95.2Very high52 Ų5249.9 Ų49.927%0.27227%0.272SS..EExtended strand (participates in β ladder)trans-131152.9-176.7-58.5169000111K820 V821 P879 L881K820-L831 WeakPolarHBondContact CA-O 3.46Å; V821-L831 HydrophobicContact CB-CB 4.03Å; V821-L831 HydrophobicContact CG2-CB 4.25Å; V821-L831 HydrophobicContact CG2-CD1 4.45Å; V821-L831 PolarHBondContact N-O 2.88Å; V821-L831 PolarHBondContact O-N 3.01Å; L831-P879 WeakPolarHBondContact CD1-O 3.48Å; L831-L881 HydrophobicContact CB-CD1 4.22Å
832K96.4Very high95.1Very high145 Ų14554.5 Ų54.563%0.6329%0.289SS*.EExtended strand (participates in β ladder)trans-151142.8170.764.5-170.3169-164.90112.4F819 K820F819-K832 CarbonylContact O-C 3.59Å; F819-K832 WeakPolarHBondContact O-CA 3.46Å; K820-K832 HydrophobicContact CG-CB 4.16Å
833L96.4Very high95.1Very high15 Ų1554 Ų548%0.07929%0.287CS..EExtended strand (participates in β ladder)trans-121.5122.1168.1174.168.1000108.3Q818 F819 L835 L838 V876 L881 P883Q818-L833 CarbonylContact C-O 3.58Å; Q818-L833 WeakPolarHBondContact CA-O 3.39Å; F819-L833 HydrophobicContact CB-CB 4.22Å; F819-L833 HydrophobicContact CD2-CB 4.28Å; F819-L833 HydrophobicContact CD2-CD2 3.9Å; F819-L833 HydrophobicContact CD2-CG 4.3Å; F819-L833 HydrophobicContact CE2-CD2 4.29Å; F819-L833 PolarHBondContact N-O 3.01Å; F819-L833 PolarHBondContact O-N 3Å; L833-L835 PolarHBondContact O-N 3.05Å; L833-L838 HydrophobicContact CD1-CD1 3.65Å; L833-V876 HydrophobicContact CD2-CG1 4.16Å; L833-V876 HydrophobicContact CD2-CG2 4.4Å; L833-L881 HydrophobicContact CB-CB 4.09Å; L833-P883 HydrophobicContact CD1-CG 4.14Å; L833-P883 HydrophobicContact CD2-CG 3.98Å
834K96.1Very high95Very high92 Ų9257.1 Ų57.140%0.429%0.294SS..  trans-96.276.8177.7-64.4-174.3173.3-1740110.5I700 Q818 T836 A837 L838I700-K834 HydrophobicContact CD1-CB 4.33Å; Q818-K834 HydrophobicContact CG-CB 4.44Å; Q818-K834 HydrophobicContact CG-CG 4.13Å; K834-T836 PolarHBondContact O-N 3.41Å; K834-A837 HydrophobicContact CB-CB 3.88Å; K834-A837 PolarHBondContact O-N 2.66Å; K834-L838 WeakPolarHBondContact O-CG 3.39Å; K834-L838 PolarHBondContact O-N 2.91Å; K834-L838 VanDerWaalsContact O-N 3.12Å
835L93.5Very high94.8Very high1 Ų159.9 Ų59.91%0.00531%0.305CS..Hα-helixtrans-54.9-52-173.2-176.168.4000112.1E817 F819 L833 A837 L838 E839 V843E817-L835 PolarHBondContact O-N 2.76Å; E817-L835 VanDerWaalsContact O-N 3.09Å; F819-L835 HydrophobicContact CE2-CB 4.14Å; F819-L835 HydrophobicContact CE2-CD2 4.11Å; L833-L835 PolarHBondContact O-N 3.05Å; L835-A837 VanDerWaalsContact C-N 3.28Å; L835-A837 PolarHBondContact O-N 3.02Å; L835-L838 PolarHBondContact O-N 2.82Å; L835-L838 VanDerWaalsContact O-N 3.1Å; L835-E839 HydrophobicContact CD1-CB 4.37Å; L835-E839 HydrophobicContact CD1-CG 4.22Å; L835-E839 PolarHBondContact O-N 2.92Å; L835-V843 HydrophobicContact CD2-CG2 3.68Å
836T94.3Very high94.9Very high24 Ų2460.6 Ų60.615%0.14731%0.309CS..Hα-helixtrans-62.8-33.6-178.1-50.20000113.1E817 K834 G840 S841 R842E817-T836 WeakPolarHBondContact CA-OG1 3.37Å; E817-T836 WeakPolarHBondContact CB-OG1 3.49Å; E817-T836 WeakPolarHBondContact CG-OG1 3.44Å; E817-T836 PolarHBondContact O-N 2.83Å; K834-T836 PolarHBondContact O-N 3.41Å; T836-G840 VanDerWaalsContact O-CA 3.24Å; T836-G840 WeakPolarHBondContact O-CA 3.46Å; T836-G840 PolarHBondContact O-N 3.17Å; T836-S841 VanDerWaalsContact CA-O 3.25Å; T836-S841 WeakPolarHBondContact CA-O 3.26Å; T836-S841 PolarHBondContact N-O 2.85Å; T836-S841 PolarHBondContact OG1-O 2.98Å; T836-R842 HydrophobicContact CG2-CG 4.24Å
837A92Very high95.1Very high14 Ų1454 Ų5412%0.11629%0.285CS..Hα-helixtrans-72.2-32.2178.400000112.4I700 K834 L835I700-A837 HydrophobicContact CD1-CB 3.71Å; I700-A837 HydrophobicContact CG1-CB 3.92Å; K834-A837 HydrophobicContact CB-CB 3.88Å; K834-A837 PolarHBondContact O-N 2.66Å; L835-A837 VanDerWaalsContact C-N 3.28Å; L835-A837 PolarHBondContact O-N 3.02Å
838L90.9Very high95.2Very high88 Ų8855 Ų5546%0.46129%0.291SS..Hα-helixtrans-86.9-42.9-176.5-69.3169.5000112L833 K834 L835L833-L838 HydrophobicContact CD1-CD1 3.65Å; K834-L838 WeakPolarHBondContact O-CG 3.39Å; K834-L838 PolarHBondContact O-N 2.91Å; K834-L838 VanDerWaalsContact O-N 3.12Å; L835-L838 PolarHBondContact O-N 2.82Å; L835-L838 VanDerWaalsContact O-N 3.1Å
839E91.8Very high95.3Very high63 Ų6352.3 Ų52.329%0.29427%0.271SS..Hα-helixtrans-119.9-8.2-169.3-61.2-167.6-167.300114.2L835 S841 Q874 R886L835-E839 HydrophobicContact CD1-CB 4.37Å; L835-E839 HydrophobicContact CD1-CG 4.22Å; L835-E839 PolarHBondContact O-N 2.92Å; E839-S841 PolarHBondContact O-N 2.85Å; E839-S841 VanDerWaalsContact O-N 3.15Å; E839-Q874 PolarHBondContact OE2-NE2 2.91Å; E839-R886 IonicContact OE2-CZ 3.5Å; E839-R886 IonicContact OE2-NH1 3.07Å; E839-R886 PolarHBondContact OE2-NH1 3.26Å
840G92.6Very high95.4Very high52 Ų5251.1 Ų51.154%0.53625%0.253SS..SBendtrans711-17700000114.8T836T836-G840 VanDerWaalsContact O-CA 3.24Å; T836-G840 WeakPolarHBondContact O-CA 3.46Å; T836-G840 PolarHBondContact O-N 3.17Å
841S94.1Very high95.6Very high1 Ų145.9 Ų45.91%0.00723%0.23CC..  trans-92.9150.2177.263.30000111.7T836 E839T836-S841 VanDerWaalsContact CA-O 3.25Å; T836-S841 WeakPolarHBondContact CA-O 3.26Å; T836-S841 PolarHBondContact N-O 2.85Å; T836-S841 PolarHBondContact OG1-O 2.98Å; E839-S841 PolarHBondContact O-N 2.85Å; E839-S841 VanDerWaalsContact O-N 3.15Å
842R96.4Very high95.6Very high96 Ų9643.9 Ų43.936%0.36222%0.222SC..  trans-114.4141.3175.7-65.7-176-179.7-171-0.6110.4E816 T836 T868 N869E816-R842 CarbonylContact O-C 3.59Å; E816-R842 WeakPolarHBondContact O-CA 3.46Å; E816-R842 WeakPolarHBondContact O-CB 3.46Å; T836-R842 HydrophobicContact CG2-CG 4.24Å; R842-T868 CarbonylContact O-C 3.46Å; R842-T868 VanDerWaalsContact O-CA 3.24Å; R842-T868 WeakPolarHBondContact O-CA 3.5Å; R842-N869 HydrophobicContact CB-CB 4.34Å; R842-N869 PolarHBondContact N-OD1 2.85Å; R842-N869 PolarHBondContact O-N 3.49Å; R842-N869 PolarHBondContact O-OD1 2.84Å
843V97.9Very high95.5Very high0 Ų037.2 Ų37.20%019%0.194CC..EExtended strand (participates in β ladder)trans-71129.2176.9-175.50000109.9V777 V814 E816 F819 L835 V846 V866V777-V843 HydrophobicContact CG2-CB 4.19Å; V777-V843 HydrophobicContact CG2-CG1 3.76Å; V814-V843 HydrophobicContact CG1-CG1 4.34Å; E816-V843 PolarHBondContact O-N 2.75Å; F819-V843 HydrophobicContact CE2-CG2 3.81Å; F819-V843 HydrophobicContact CZ-CG2 3.69Å; L835-V843 HydrophobicContact CD2-CG2 3.68Å; V843-V846 HydrophobicContact CG1-CB 4.43Å; V843-V866 HydrophobicContact CB-CG1 4.43Å; V843-V866 HydrophobicContact CG1-CG1 3.89Å; V843-V866 HydrophobicContact CG2-CG1 3.98Å
844R96Very high95.3Very high103 Ų10345.2 Ų45.239%0.38922%0.223SC..EExtended strand (participates in β ladder)trans-97.6-43.8172.2-77.2-74.2172.6-117.77.2112E816 L867 N869 I898E816-R844 IonicContact OE1-NH1 2.97Å; E816-R844 PolarHBondContact OE1-NH1 3.42Å; R844-L867 HydrophobicContact CB-CD2 4.46Å; R844-L867 HydrophobicContact CB-CG 4.41Å; R844-L867 PolarHBondContact N-O 3.04Å; R844-N869 HydrophobicContact CG-CB 3.95Å; R844-I898 HydrophobicContact CB-CG2 4.33Å; R844-I898 HydrophobicContact CG-CG2 3.92Å
845R93.8Very high95Very high63 Ų6348.2 Ų48.224%0.23823%0.232CC..EExtended strand (participates in β ladder)trans-150.2148179.4-170.2-179.6-55.8930.6109.1L867 A899 C901R845-L867 HydrophobicContact CB-CB 4.47Å; R845-L867 PolarHBondContact N-O 2.81Å; R845-L867 VanDerWaalsContact NH1-CD2 3.25Å; R845-L867 PolarHBondContact O-N 2.99Å; R845-A899 PolarHBondContact NH2-O 2.94Å; R845-C901 PolarHBondContact NE-O 3.35Å; R845-C901 PolarHBondContact NH1-O 2.98Å; R845-C901 PolarHBondContact NH2-O 3.11Å; R845-C901 VanDerWaalsContact NH2-O 3.12Å
846V97.9Very high94.9Very high22 Ų2250.2 Ų50.213%0.13325%0.249CC..EExtended strand (participates in β ladder)trans-135.4139.417360.40000108.9V777 V814 F819 V843 L864 A865 V866V777-V846 HydrophobicContact CG2-CG1 4.47Å; V814-V846 HydrophobicContact CB-CG1 4.01Å; V814-V846 HydrophobicContact CG1-CB 4.42Å; V814-V846 HydrophobicContact CG1-CG1 3.93Å; V814-V846 HydrophobicContact CG2-CG1 4.21Å; F819-V846 HydrophobicContact CE1-CG2 4.5Å; V843-V846 HydrophobicContact CG1-CB 4.43Å; V846-L864 HydrophobicContact CG2-CB 3.92Å; V846-L864 HydrophobicContact CG2-CD1 4.14Å; V846-L864 HydrophobicContact CG2-CD2 3.96Å; V846-L864 HydrophobicContact CG2-CG 4.24Å; V846-A865 WeakPolarHBondContact CA-O 3.16Å; V846-V866 HydrophobicContact CG2-CG2 4.01Å
847S97.9Very high94.4Very high36 Ų3657.6 Ų57.625%0.25228%0.281SS..EExtended strand (participates in β ladder)trans-137.9146.2174.9-60.90000109.3A865S847-A865 PolarHBondContact N-O 3.43Å; S847-A865 PolarHBondContact O-N 2.96Å
848V98.1Very high94.1Very high45 Ų4565 Ų6527%0.27332%0.319SS..EExtended strand (participates in β ladder)trans-73.4133.4169.6178.10000108.1L780 P788 L864L780-V848 HydrophobicContact CD1-CG2 3.85Å; L780-V848 HydrophobicContact CD2-CG2 3.36Å; L780-V848 HydrophobicContact CG-CG2 4.23Å; P788-V848 HydrophobicContact CB-CG1 4.3Å; P788-V848 HydrophobicContact CG-CG1 3.78Å; P788-V848 HydrophobicContact CG-CG2 4.39Å; V848-L864 HydrophobicContact CG2-CD2 4.21Å
849A98.4Very high94.3Very high0 Ų066 Ų660%032%0.317CS..EExtended strand (participates in β ladder)trans-132.2140.1172.900000110.2F851 H863 A865 K905A849-F851 HydrophobicContact CB-CD2 4.36Å; A849-F851 HydrophobicContact CB-CE2 3.56Å; A849-F851 HydrophobicContact CB-CZ 3.79Å; A849-F851 WeakPolarHBondContact O-CD2 3.28Å; A849-H863 PolarHBondContact N-O 3.01Å; A849-H863 PolarHBondContact O-N 3.19Å; A849-A865 HydrophobicContact CB-CB 4.41Å; A849-K905 CarbonylContact C-O 3.56Å; A849-K905 WeakPolarHBondContact CA-O 3.34Å
850H98.1Very high94.3Very high51 Ų5164.1 Ų64.124%0.23632%0.316CS..EExtended strand (participates in β ladder)trans-91.7123.9171179.884.7000109.4H862 K905 Y906H850-H862 AromaticContact ND1-CE1 3.61Å; H850-H862 AromaticContact ND1-NE2 3.55Å; H850-K905 PolarHBondContact N-O 2.88Å; H850-Y906 HydrophobicContact CB-CD1 4Å; H850-Y906 HydrophobicContact CB-CE1 4.26Å; H850-Y906 CarbonylContact O-C 3.37Å; H850-Y906 WeakPolarHBondContact O-CA 3.43Å
851F98Very high94.5Very high0 Ų064 Ų640%030%0.301CS..EExtended strand (participates in β ladder)trans-109.4107.8178.8-64.8-90.6000109.1L20 F21 A849 G860 E861 H863 V875 L923L20-F851 HydrophobicContact CB-CB 4.31Å; L20-F851 HydrophobicContact CD2-CB 4.29Å; L20-F851 WeakPolarHBondContact CD2-O 3.11Å; F21-F851 AromaticContact CD1-CD1 3.61Å; F21-F851 HydrophobicContact CD1-CD1 3.61Å; F21-F851 AromaticContact CD1-CE1 3.86Å; F21-F851 HydrophobicContact CD1-CE1 3.86Å; F21-F851 HydrophobicContact CD1-CG 4.04Å; F21-F851 HydrophobicContact CD1-CZ 4.47Å; F21-F851 HydrophobicContact CE1-CB 4.04Å; F21-F851 AromaticContact CE1-CD1 3.65Å; F21-F851 HydrophobicContact CE1-CD1 3.65Å; F21-F851 AromaticContact CE1-CD2 3.9Å; F21-F851 HydrophobicContact CE1-CD2 3.9Å; F21-F851 HydrophobicContact CE1-CE1 4.03Å; F21-F851 HydrophobicContact CE1-CE2 4.26Å; F21-F851 AromaticContact CE1-CG 3.57Å; F21-F851 HydrophobicContact CE1-CG 3.57Å; F21-F851 HydrophobicContact CE1-CZ 4.32Å; A849-F851 HydrophobicContact CB-CD2 4.36Å; A849-F851 HydrophobicContact CB-CE2 3.56Å; A849-F851 HydrophobicContact CB-CZ 3.79Å; A849-F851 WeakPolarHBondContact O-CD2 3.28Å; F851-G860 CarbonylContact O-C 3.57Å; F851-G860 WeakPolarHBondContact O-CA 3.46Å; F851-E861 PolarHBondContact N-O 3.45Å; F851-E861 PolarHBondContact O-N 2.77Å; F851-H863 HydrophobicContact CD2-CB 3.94Å; F851-H863 AromaticContact CD2-CD2 3.72Å; F851-H863 HydrophobicContact CE2-CB 3.81Å; F851-V875 HydrophobicContact CE2-CG1 4.27Å; F851-V875 HydrophobicContact CZ-CG1 4.37Å; F851-V875 HydrophobicContact CZ-CG2 4.18Å; F851-L923 HydrophobicContact CE1-CD1 3.48Å; F851-L923 VanDerWaalsContact CE1-CD1 3.48Å; F851-L923 HydrophobicContact CE1-CG 3.83Å; F851-L923 HydrophobicContact CZ-CD1 3.37Å; F851-L923 HydrophobicContact CZ-CG 4.17Å
852G96.1Very high94.6Very high11 Ų1166.8 Ų66.811%0.11331%0.314CS..EExtended strand (participates in β ladder)trans-76.4148.5172.200000111.3Y859 K926G852-Y859 CarbonylContact C-O 3.52Å; G852-Y859 WeakPolarHBondContact CA-O 3.49Å; G852-K926 WeakPolarHBondContact O-CG 3.41Å
853S95Very high94.7Very high5 Ų562.4 Ų62.44%0.03530%0.298CS..  trans-80.2136.6175.9-179.50000111.3R855 A856 Y859S853-R855 VanDerWaalsContact C-N 3.28Å; S853-R855 PolarHBondContact OG-N 3.41Å; S853-R855 VanDerWaalsContact OG-N 3.13Å; S853-A856 PolarHBondContact OG-N 2.89Å; S853-Y859 PolarHBondContact N-O 3.42Å
854R92.8Very high94.8Very high183 Ų18362.6 Ų62.669%0.69130%0.299SS*.SBendtrans-70.8-24.6169.2-175.6174.5175.1-179.61.7112.7D19D19-R854 PolarHBondContact O-N 3.45Å
855R90.2Very high94.9Very high154 Ų15457.8 Ų57.858%0.58128%0.28SS*.SBendtrans-87.1-40.4-178.1-173.6-177.7-65.8126.417.9112.5R15 D19 S853R15-R855 VanDerWaalsContact CD-NH1 3.27Å; D19-R855 VanDerWaalsContact CG-NH2 3.3Å; D19-R855 IonicContact OD1-CZ 3.88Å; D19-R855 IonicContact OD1-NH1 3.31Å; D19-R855 IonicContact OD1-NH2 3.86Å; D19-R855 PolarHBondContact OD1-NH2 2.9Å; D19-R855 IonicContact OD2-CZ 2.79Å; D19-R855 IonicContact OD2-NE 3.39Å; D19-R855 IonicContact OD2-NH1 2.75Å; D19-R855 PolarHBondContact OD2-NH1 3.08Å; D19-R855 IonicContact OD2-NH2 3.6Å; D19-R855 PolarHBondContact OD2-NH2 2.8Å; S853-R855 VanDerWaalsContact C-N 3.28Å; S853-R855 PolarHBondContact OG-N 3.41Å; S853-R855 VanDerWaalsContact OG-N 3.13Å
856A91.1Very high95.1Very high43 Ų4354.8 Ų54.836%0.35527%0.269SS..SBendtrans-112.4117-179.100000109S853 D858 Y859S853-A856 PolarHBondContact OG-N 2.89Å; A856-D858 VanDerWaalsContact C-N 3.32Å; A856-D858 PolarHBondContact O-N 2.86Å; A856-Y859 PolarHBondContact O-N 2.59Å
857E83.1Confident95.2Very high179 Ų17953.7 Ų53.784%0.83626%0.263SS*.THydrogen-bonded Turntrans-63.9-35.4-166.6-168164.7-163.300113.6
858D86.8Confident95.2Very high170 Ų17052 Ų5291%0.90925%0.251SS*.THydrogen-bonded Turntrans-111.523.9-176.9-164.432.7000113.2A856A856-D858 VanDerWaalsContact C-N 3.32Å; A856-D858 PolarHBondContact O-N 2.86Å
859Y93.6Very high95.1Very high108 Ų10851.9 Ų51.942%0.42425%0.249SC..  trans-112.7135.7175.6-178.7-94.6000110.8L16 G852 S853 A856 E861L16-Y859 HydrophobicContact CD1-CE1 4.23Å; G852-Y859 CarbonylContact C-O 3.52Å; G852-Y859 WeakPolarHBondContact CA-O 3.49Å; S853-Y859 PolarHBondContact N-O 3.42Å; A856-Y859 PolarHBondContact O-N 2.59Å; Y859-E861 HydrophobicContact CE1-CG 3.9Å; Y859-E861 WeakPolarHBondContact CE1-OE1 3.44Å; Y859-E861 VanDerWaalsContact OH-CD 3.29Å; Y859-E861 WeakPolarHBondContact OH-CG 3.14Å; Y859-E861 PolarHBondContact OH-OE1 3Å
860G93.6Very high95Very high25 Ų2554.8 Ų54.826%0.25826%0.264SS..EExtended strand (participates in β ladder)trans-161.4159.4170.100000113.2F851F851-G860 CarbonylContact O-C 3.57Å; F851-G860 WeakPolarHBondContact O-CA 3.46Å
861E95.2Very high95Very high48 Ų4852.3 Ų52.322%0.22425%0.252CS..EExtended strand (participates in β ladder)trans-123.6144.5-176.5-68179.3-143.300111.5F851 Y859 H863F851-E861 PolarHBondContact N-O 3.45Å; F851-E861 PolarHBondContact O-N 2.77Å; Y859-E861 HydrophobicContact CE1-CG 3.9Å; Y859-E861 WeakPolarHBondContact CE1-OE1 3.44Å; Y859-E861 VanDerWaalsContact OH-CD 3.29Å; Y859-E861 WeakPolarHBondContact OH-CG 3.14Å; Y859-E861 PolarHBondContact OH-OE1 3Å; E861-H863 IonicContact OE2-CE1 3.37Å; E861-H863 PolarHBondContact OE2-CE1 3.34Å; E861-H863 IonicContact OE2-NE2 3.34Å; E861-H863 PolarHBondContact OE2-NE2 3.34Å
862H97.6Very high95Very high61 Ų6153.7 Ų53.728%0.28226%0.26SS..EExtended strand (participates in β ladder)trans-84.9128171.1-70-79000110.9P788 H850 L878P788-H862 HydrophobicContact CG-CB 4.1Å; H850-H862 AromaticContact ND1-CE1 3.61Å; H850-H862 AromaticContact ND1-NE2 3.55Å; H862-L878 HydrophobicContact CB-CD1 4.49Å
863H98.4Very high95.1Very high4 Ų453.2 Ų53.22%0.01925%0.254CS..EExtended strand (participates in β ladder)trans-137.8173.8175.2-58.5-43.1000111F21 A849 F851 E861 V875F21-H863 AromaticContact CE1-CD2 3.66Å; F21-H863 AromaticContact CZ-CD2 3.39Å; F21-H863 WeakPolarHBondContact CZ-CD2 3.48Å; F21-H863 AromaticContact CZ-NE2 3.62Å; A849-H863 PolarHBondContact N-O 3.01Å; A849-H863 PolarHBondContact O-N 3.19Å; F851-H863 HydrophobicContact CD2-CB 3.94Å; F851-H863 AromaticContact CD2-CD2 3.72Å; F851-H863 HydrophobicContact CE2-CB 3.81Å; E861-H863 IonicContact OE2-CE1 3.37Å; E861-H863 PolarHBondContact OE2-CE1 3.34Å; E861-H863 IonicContact OE2-NE2 3.34Å; E861-H863 PolarHBondContact OE2-NE2 3.34Å; H863-V875 HydrophobicContact CB-CG1 3.75Å
864L98.7Very high95.3Very high4 Ų453 Ų532%0.02125%0.253CS..EExtended strand (participates in β ladder)trans-96.7124174.2-58.9178000110.3L812 F819 V846 V848 V866 V875 V876 L878L812-L864 HydrophobicContact CD2-CD1 4.11Å; L812-L864 HydrophobicContact CD2-CD2 4.19Å; F819-L864 HydrophobicContact CD1-CD1 3.71Å; F819-L864 HydrophobicContact CE1-CD1 3.72Å; V846-L864 HydrophobicContact CG2-CB 3.92Å; V846-L864 HydrophobicContact CG2-CD1 4.14Å; V846-L864 HydrophobicContact CG2-CD2 3.96Å; V846-L864 HydrophobicContact CG2-CG 4.24Å; V848-L864 HydrophobicContact CG2-CD2 4.21Å; L864-V866 HydrophobicContact CB-CG2 4.08Å; L864-V875 CarbonylContact O-C 3.58Å; L864-V875 VanDerWaalsContact O-CA 3.31Å; L864-V875 WeakPolarHBondContact O-CA 3.27Å; L864-V876 HydrophobicContact CB-CB 4.22Å; L864-V876 HydrophobicContact CD1-CB 4.41Å; L864-V876 PolarHBondContact N-O 3.46Å; L864-V876 PolarHBondContact O-N 3.09Å; L864-L878 HydrophobicContact CD1-CD2 4.2Å; L864-L878 HydrophobicContact CD2-CD1 4.19Å; L864-L878 HydrophobicContact CD2-CD2 4.22Å; L864-L878 HydrophobicContact CD2-CG 4.44Å; L864-L878 HydrophobicContact CG-CD1 4.43Å; L864-L878 HydrophobicContact CG-CD2 3.93Å; L864-L878 HydrophobicContact CG-CG 4.17Å
865A98.6Very high95.5Very high1 Ų144.3 Ų44.31%0.00822%0.22CC..EExtended strand (participates in β ladder)trans-85.8124.1161.900000108.8V846 S847 A849 F903 L923V846-A865 WeakPolarHBondContact CA-O 3.16Å; S847-A865 PolarHBondContact N-O 3.43Å; S847-A865 PolarHBondContact O-N 2.96Å; A849-A865 HydrophobicContact CB-CB 4.41Å; A865-F903 HydrophobicContact CB-CD1 3.94Å; A865-F903 HydrophobicContact CB-CD2 4.23Å; A865-F903 HydrophobicContact CB-CE1 4.05Å; A865-F903 HydrophobicContact CB-CE2 4.33Å; A865-F903 HydrophobicContact CB-CG 4.03Å; A865-F903 HydrophobicContact CB-CZ 4.25Å; A865-L923 HydrophobicContact CB-CD1 4.24Å
866V98.8Very high95.9Very high0 Ų037 Ų370%019%0.193CC..EExtended strand (participates in β ladder)trans-125117.3-170.4-179.30000109.2F819 V843 V846 L864 I873 Q874 V876F819-V866 HydrophobicContact CE1-CG2 3.94Å; F819-V866 HydrophobicContact CZ-CG1 4.01Å; F819-V866 HydrophobicContact CZ-CG2 3.78Å; V843-V866 HydrophobicContact CB-CG1 4.43Å; V843-V866 HydrophobicContact CG1-CG1 3.89Å; V843-V866 HydrophobicContact CG2-CG1 3.98Å; V846-V866 HydrophobicContact CG2-CG2 4.01Å; L864-V866 HydrophobicContact CB-CG2 4.08Å; V866-I873 CarbonylContact O-C 3.58Å; V866-I873 WeakPolarHBondContact O-CA 3.47Å; V866-Q874 HydrophobicContact CB-CB 4.25Å; V866-Q874 PolarHBondContact N-O 2.93Å; V866-Q874 PolarHBondContact O-N 2.79Å; V866-V876 HydrophobicContact CG2-CB 4.48Å; V866-V876 HydrophobicContact CG2-CG2 3.97Å
867L98.7Very high96.2Very high0 Ų035.2 Ų35.20%018%0.177CC..EExtended strand (participates in β ladder)trans-90.5131168.317967.5000109.4R844 R845 I873 I890 I898 C901 F903R844-L867 HydrophobicContact CB-CD2 4.46Å; R844-L867 HydrophobicContact CB-CG 4.41Å; R844-L867 PolarHBondContact N-O 3.04Å; R845-L867 HydrophobicContact CB-CB 4.47Å; R845-L867 PolarHBondContact N-O 2.81Å; R845-L867 VanDerWaalsContact NH1-CD2 3.25Å; R845-L867 PolarHBondContact O-N 2.99Å; L867-I873 HydrophobicContact CD1-CG1 4Å; L867-I890 HydrophobicContact CD1-CD1 4.19Å; L867-I898 HydrophobicContact CD2-CG2 3.93Å; L867-I898 VanDerWaalsContact CD2-O 3.25Å; L867-I898 WeakPolarHBondContact CD2-O 3.11Å; L867-I898 HydrophobicContact CG-CG2 4.43Å; L867-C901 HydrophobicContact CD2-CB 3.61Å; L867-F903 HydrophobicContact CB-CE2 3.89Å; L867-F903 HydrophobicContact CB-CZ 3.86Å
868T98.4Very high96.9Very high0 Ų027.6 Ų27.60%014%0.143CC..EExtended strand (participates in β ladder)trans-97.3164.3176.972.60000112.6R842 L870 G871 D872 Q874R842-T868 CarbonylContact O-C 3.46Å; R842-T868 VanDerWaalsContact O-CA 3.24Å; R842-T868 WeakPolarHBondContact O-CA 3.5Å; T868-L870 PolarHBondContact O-N 3.36Å; T868-L870 PolarHBondContact OG1-N 3.13Å; T868-G871 PolarHBondContact O-N 2.91Å; T868-G871 VanDerWaalsContact O-N 3.14Å; T868-D872 HydrophobicContact CG2-CB 4.45Å; T868-D872 PolarHBondContact N-O 3.15Å; T868-D872 WeakPolarHBondContact OG1-CB 3.22Å; T868-D872 PolarHBondContact OG1-N 3.11Å; T868-D872 PolarHBondContact OG1-O 3.33Å; T868-D872 VanDerWaalsContact OG1-O 3.1Å; T868-Q874 HydrophobicContact CG2-CG 4.27Å
869N96.6Very high97.3Very high43 Ų4321 Ų2123%0.2311%0.109CC..THydrogen-bonded Turntrans-67.7-10.6172.574.6-57.8000113.9R842 R844 G871R842-N869 HydrophobicContact CB-CB 4.34Å; R842-N869 PolarHBondContact N-OD1 2.85Å; R842-N869 PolarHBondContact O-N 3.49Å; R842-N869 PolarHBondContact O-OD1 2.84Å; R844-N869 HydrophobicContact CG-CB 3.95Å; N869-G871 VanDerWaalsContact C-N 3.34Å
870L96.8Very high97.4Very high60 Ų6020 Ų2031%0.31411%0.11SC..THydrogen-bonded Turntrans-90.9-2.1175.1-57.5-178.7000112.1T868 D872 R892T868-L870 PolarHBondContact O-N 3.36Å; T868-L870 PolarHBondContact OG1-N 3.13Å; L870-D872 VanDerWaalsContact C-N 3.26Å; L870-R892 WeakPolarHBondContact O-CA 3.31Å; L870-R892 WeakPolarHBondContact O-CB 3.34Å
871G97Very high97.6Very high0 Ų019.1 Ų19.10%010%0.1CC..SBendtrans81.41.9-176.600000114.5T868 N869 I890T868-G871 PolarHBondContact O-N 2.91Å; T868-G871 VanDerWaalsContact O-N 3.14Å; N869-G871 VanDerWaalsContact C-N 3.34Å; G871-I890 CarbonylContact C-O 3.41Å; G871-I890 VanDerWaalsContact CA-O 3.3Å; G871-I890 WeakPolarHBondContact CA-O 3.48Å; G871-I890 PolarHBondContact O-N 3.44Å
872D98.1Very high97.5Very high29 Ų2921.4 Ų21.416%0.15511%0.109CC..EExtended strand (participates in β ladder)trans-73.8144.7170-60.7-32.7000111.1T868 L870 R886 Y887T868-D872 HydrophobicContact CG2-CB 4.45Å; T868-D872 PolarHBondContact N-O 3.15Å; T868-D872 WeakPolarHBondContact OG1-CB 3.22Å; T868-D872 PolarHBondContact OG1-N 3.11Å; T868-D872 PolarHBondContact OG1-O 3.33Å; T868-D872 VanDerWaalsContact OG1-O 3.1Å; L870-D872 VanDerWaalsContact C-N 3.26Å; D872-R886 HydrophobicContact CB-CG 4.06Å; D872-Y887 CarbonylContact C-O 3.58Å; D872-Y887 VanDerWaalsContact CA-O 3.31Å; D872-Y887 WeakPolarHBondContact CA-O 3.37Å
873I98.6Very high97.4Very high0 Ų021 Ų210%011%0.112CC..EExtended strand (participates in β ladder)trans-107.6126171.3-61.4176.4000108.7F23 V866 L867 R886 Y887 C889 F903 F921F23-I873 HydrophobicContact CE2-CD1 4.39Å; V866-I873 CarbonylContact O-C 3.58Å; V866-I873 WeakPolarHBondContact O-CA 3.47Å; L867-I873 HydrophobicContact CD1-CG1 4Å; I873-R886 WeakPolarHBondContact O-CA 3.45Å; I873-Y887 PolarHBondContact N-O 3.2Å; I873-Y887 PolarHBondContact O-N 3.38Å; I873-C889 HydrophobicContact CD1-CB 3.7Å; I873-C889 HydrophobicContact CG1-CB 3.95Å; I873-F903 HydrophobicContact CD1-CE1 4.23Å; I873-F903 HydrophobicContact CG1-CZ 4.47Å; I873-F903 HydrophobicContact CG2-CE1 3.95Å; I873-F903 HydrophobicContact CG2-CZ 4.14Å; I873-F921 HydrophobicContact CD1-CD1 4.43Å; I873-F921 HydrophobicContact CD1-CD2 3.91Å; I873-F921 HydrophobicContact CD1-CE1 3.96Å; I873-F921 HydrophobicContact CD1-CE2 3.4Å; I873-F921 HydrophobicContact CD1-CG 4.4Å; I873-F921 HydrophobicContact CD1-CZ 3.41Å; I873-F921 VanDerWaalsContact CD1-CZ 3.41Å
874Q98.1Very high97.3Very high2 Ų221.9 Ų21.91%0.00912%0.116CC..EExtended strand (participates in β ladder)trans-118.2151.9179.2-57.5-170.610.300111.4E839 V866 T868 V885 R886E839-Q874 PolarHBondContact OE2-NE2 2.91Å; V866-Q874 HydrophobicContact CB-CB 4.25Å; V866-Q874 PolarHBondContact N-O 2.93Å; V866-Q874 PolarHBondContact O-N 2.79Å; T868-Q874 HydrophobicContact CG2-CG 4.27Å; Q874-V885 WeakPolarHBondContact CA-O 3.39Å; Q874-R886 HydrophobicContact CG-CB 4.01Å; Q874-R886 HydrophobicContact CG-CG 3.82Å
875V98.4Very high97.1Very high0 Ų023.1 Ų23.10%012%0.123CC..EExtended strand (participates in β ladder)trans-110.3124.3167.3-177.90000109.2F21 F851 H863 L864 Q884 V885 L923F21-V875 HydrophobicContact CD1-CG1 4.32Å; F21-V875 HydrophobicContact CD1-CG2 4.29Å; F21-V875 HydrophobicContact CE1-CG1 3.75Å; F21-V875 HydrophobicContact CZ-CG1 3.95Å; F851-V875 HydrophobicContact CE2-CG1 4.27Å; F851-V875 HydrophobicContact CZ-CG1 4.37Å; F851-V875 HydrophobicContact CZ-CG2 4.18Å; H863-V875 HydrophobicContact CB-CG1 3.75Å; L864-V875 CarbonylContact O-C 3.58Å; L864-V875 VanDerWaalsContact O-CA 3.31Å; L864-V875 WeakPolarHBondContact O-CA 3.27Å; V875-Q884 HydrophobicContact CB-CB 4.34Å; V875-Q884 HydrophobicContact CG1-CB 4.41Å; V875-Q884 HydrophobicContact CG1-CG 4.49Å; V875-Q884 PolarHBondContact O-N 2.72Å; V875-V885 HydrophobicContact CB-CG2 3.77Å; V875-V885 HydrophobicContact CG2-CG2 3.7Å; V875-V885 PolarHBondContact N-O 3.27Å; V875-L923 HydrophobicContact CG2-CD1 3.6Å
876V98.2Very high97.1Very high0 Ų029.6 Ų29.60%015%0.148CC..EExtended strand (participates in β ladder)trans-113.6124.4176.8179.60000109.2F819 L833 L864 V866 L881F819-V876 HydrophobicContact CZ-CG2 4.35Å; L833-V876 HydrophobicContact CD2-CG1 4.16Å; L833-V876 HydrophobicContact CD2-CG2 4.4Å; L864-V876 HydrophobicContact CB-CB 4.22Å; L864-V876 HydrophobicContact CD1-CB 4.41Å; L864-V876 PolarHBondContact N-O 3.46Å; L864-V876 PolarHBondContact O-N 3.09Å; V866-V876 HydrophobicContact CG2-CB 4.48Å; V866-V876 HydrophobicContact CG2-CG2 3.97Å; V876-L881 HydrophobicContact CG1-CB 4.43Å; V876-L881 HydrophobicContact CG1-CD2 4.31Å
877S97.3Very high97Very high5 Ų532 Ų324%0.03516%0.157CC..EExtended strand (participates in β ladder)trans-71.3141.6-17566.60000112.6L881 K882 Q884S877-L881 WeakPolarHBondContact O-CA 3.24Å; S877-L881 PolarHBondContact O-N 3.18Å; S877-K882 PolarHBondContact N-O 2.79Å; S877-K882 WeakPolarHBondContact OG-CB 3.35Å; S877-K882 PolarHBondContact OG-N 3.39Å; S877-K882 PolarHBondContact OG-O 2.98Å; S877-Q884 PolarHBondContact OG-NE2 2.91Å
878L97Very high97Very high20 Ų2036.6 Ų36.611%0.10519%0.189CC..THydrogen-bonded Turntrans-96.9151167-64.3173.2000111.4L780 L782 P788 L812 H862 L864 L880L780-L878 HydrophobicContact CD2-CD1 4.49Å; L782-L878 HydrophobicContact CD1-CD2 4.43Å; L782-L878 HydrophobicContact CD2-CD1 4.2Å; P788-L878 HydrophobicContact CG-CD1 4.04Å; L812-L878 HydrophobicContact CD2-CD2 3.55Å; H862-L878 HydrophobicContact CB-CD1 4.49Å; L864-L878 HydrophobicContact CD1-CD2 4.2Å; L864-L878 HydrophobicContact CD2-CD1 4.19Å; L864-L878 HydrophobicContact CD2-CD2 4.22Å; L864-L878 HydrophobicContact CD2-CG 4.44Å; L864-L878 HydrophobicContact CG-CD1 4.43Å; L864-L878 HydrophobicContact CG-CD2 3.93Å; L864-L878 HydrophobicContact CG-CG 4.17Å; L878-L880 VanDerWaalsContact C-N 3.28Å
879P94.9Very high96.9Very high32 Ų3237.1 Ų37.121%0.20819%0.193CC..THydrogen-bonded Turncis-78.7-7-16.232.9-35.2000112.8L782 L831 L881L782-P879 HydrophobicContact CD1-CB 3.96Å; L831-P879 WeakPolarHBondContact CD1-O 3.48Å; P879-L881 PolarHBondContact O-N 3.39Å; P879-L881 VanDerWaalsContact O-N 3.08Å
880L96.3Very high97Very high86 Ų8635.2 Ų35.245%0.4518%0.183SC..THydrogen-bonded Turntrans-69.6-9.6-164-64.4179.3000115.7L878 K882L878-L880 VanDerWaalsContact C-N 3.28Å; L880-K882 VanDerWaalsContact C-N 3.28Å; L880-K882 HydrophobicContact CB-CD 4.29Å; L880-K882 HydrophobicContact CB-CG 4.17Å; L880-K882 HydrophobicContact CD1-CD 4.45Å; L880-K882 PolarHBondContact O-N 3.21Å
881L96.9Very high96.9Very high6 Ų640.9 Ų40.93%0.03120%0.2CC..THydrogen-bonded Turntrans53.240.8-177.3-57.1-176.8000113.7L812 F819 V821 L831 L833 V876 S877 P879L812-L881 HydrophobicContact CD1-CD1 4.47Å; L812-L881 HydrophobicContact CD1-CD2 3.86Å; F819-L881 HydrophobicContact CB-CD1 3.65Å; F819-L881 HydrophobicContact CB-CD2 4Å; F819-L881 HydrophobicContact CB-CG 4.33Å; V821-L881 HydrophobicContact CG2-CD1 3.76Å; V821-L881 HydrophobicContact CG2-CD2 4.33Å; V821-L881 HydrophobicContact CG2-CG 4Å; L831-L881 HydrophobicContact CB-CD1 4.22Å; L833-L881 HydrophobicContact CB-CB 4.09Å; V876-L881 HydrophobicContact CG1-CB 4.43Å; V876-L881 HydrophobicContact CG1-CD2 4.31Å; S877-L881 WeakPolarHBondContact O-CA 3.24Å; S877-L881 PolarHBondContact O-N 3.18Å; P879-L881 PolarHBondContact O-N 3.39Å; P879-L881 VanDerWaalsContact O-N 3.08Å
882K95Very high96.7Very high96 Ų9648.9 Ų48.942%0.41723%0.23SC..EExtended strand (participates in β ladder)trans-95.8126.8175.9-67.4178.3175.6-179.70109.5S877 L880 Q884S877-K882 PolarHBondContact N-O 2.79Å; S877-K882 WeakPolarHBondContact OG-CB 3.35Å; S877-K882 PolarHBondContact OG-N 3.39Å; S877-K882 PolarHBondContact OG-O 2.98Å; L880-K882 VanDerWaalsContact C-N 3.28Å; L880-K882 HydrophobicContact CB-CD 4.29Å; L880-K882 HydrophobicContact CB-CG 4.17Å; L880-K882 HydrophobicContact CD1-CD 4.45Å; L880-K882 PolarHBondContact O-N 3.21Å; K882-Q884 PolarHBondContact O-N 3.01Å; K882-Q884 PolarHBondContact O-NE2 2.9Å
883P94.9Very high96.6Very high54 Ų5453.4 Ų53.435%0.35125%0.251SS..EExtended strand (participates in β ladder)trans-56.8129.9167.7-21.632.7000110.1L833L833-P883 HydrophobicContact CD1-CG 4.14Å; L833-P883 HydrophobicContact CD2-CG 3.98Å
884Q95.1Very high96.3Very high22 Ų2255 Ų5510%0.10326%0.259CS..EExtended strand (participates in β ladder)trans-99.3-55.2179-62.3-48.6-59.100111.3K17 F21 V875 S877 K882K17-Q884 WeakPolarHBondContact CE-O 3.39Å; K17-Q884 VanDerWaalsContact CE-OE1 3.24Å; K17-Q884 PolarHBondContact NZ-O 3.08Å; K17-Q884 VanDerWaalsContact NZ-O 3.13Å; F21-Q884 HydrophobicContact CD2-CB 4.46Å; F21-Q884 HydrophobicContact CE2-CB 3.94Å; F21-Q884 HydrophobicContact CE2-CG 4.18Å; F21-Q884 HydrophobicContact CZ-CG 4.45Å; V875-Q884 HydrophobicContact CB-CB 4.34Å; V875-Q884 HydrophobicContact CG1-CB 4.41Å; V875-Q884 HydrophobicContact CG1-CG 4.49Å; V875-Q884 PolarHBondContact O-N 2.72Å; S877-Q884 PolarHBondContact OG-NE2 2.91Å; K882-Q884 PolarHBondContact O-N 3.01Å; K882-Q884 PolarHBondContact O-NE2 2.9Å
885V96.3Very high96.1Very high29 Ų2959 Ų5918%0.17628%0.283CS..EExtended strand (participates in β ladder)trans-146.4155.7-176.1-680000110.5F21 Q874 V875 Y887F21-V885 HydrophobicContact CB-CG1 4.48Å; F21-V885 HydrophobicContact CB-CG2 4.15Å; F21-V885 HydrophobicContact CD2-CG1 4.27Å; F21-V885 HydrophobicContact CD2-CG2 4.3Å; F21-V885 HydrophobicContact CG-CG2 4.17Å; Q874-V885 WeakPolarHBondContact CA-O 3.39Å; V875-V885 HydrophobicContact CB-CG2 3.77Å; V875-V885 HydrophobicContact CG2-CG2 3.7Å; V875-V885 PolarHBondContact N-O 3.27Å; V885-Y887 HydrophobicContact CB-CE1 4.49Å; V885-Y887 HydrophobicContact CB-CE2 3.84Å; V885-Y887 HydrophobicContact CG2-CD2 4.28Å; V885-Y887 HydrophobicContact CG2-CE2 3.42Å; V885-Y887 VanDerWaalsContact CG2-CE2 3.42Å
886R96.9Very high95.7Very high137 Ų13762.1 Ų62.152%0.51731%0.305SS..EExtended strand (participates in β ladder)trans-138.3125.3174.9178.4171.976.3-169.68.8109.3E839 D872 I873 Q874E839-R886 IonicContact OE2-CZ 3.5Å; E839-R886 IonicContact OE2-NH1 3.07Å; E839-R886 PolarHBondContact OE2-NH1 3.26Å; D872-R886 HydrophobicContact CB-CG 4.06Å; I873-R886 WeakPolarHBondContact O-CA 3.45Å; Q874-R886 HydrophobicContact CG-CB 4.01Å; Q874-R886 HydrophobicContact CG-CG 3.82Å
887Y97.9Very high95.5Very high50 Ų5062.1 Ų62.120%0.19631%0.305CS..EExtended strand (participates in β ladder)trans-120.7132.8-179.5-55.3-67.3000110.2F23 D872 I873 V885F23-Y887 HydrophobicContact CB-CD1 3.48Å; F23-Y887 VanDerWaalsContact CB-CD1 3.48Å; F23-Y887 HydrophobicContact CB-CD2 3.58Å; F23-Y887 HydrophobicContact CB-CE1 3.7Å; F23-Y887 HydrophobicContact CB-CE2 3.77Å; F23-Y887 HydrophobicContact CB-CG 3.41Å; F23-Y887 VanDerWaalsContact CB-CG 3.41Å; F23-Y887 HydrophobicContact CD1-CG 4.31Å; F23-Y887 HydrophobicContact CD2-CD2 4.15Å; F23-Y887 HydrophobicContact CD2-CG 4.15Å; F23-Y887 HydrophobicContact CG-CD1 4.12Å; F23-Y887 HydrophobicContact CG-CD2 4.03Å; F23-Y887 AromaticContact CG-CG 3.7Å; F23-Y887 HydrophobicContact CG-CG 3.7Å; D872-Y887 CarbonylContact C-O 3.58Å; D872-Y887 VanDerWaalsContact CA-O 3.31Å; D872-Y887 WeakPolarHBondContact CA-O 3.37Å; I873-Y887 PolarHBondContact N-O 3.2Å; I873-Y887 PolarHBondContact O-N 3.38Å; V885-Y887 HydrophobicContact CB-CE1 4.49Å; V885-Y887 HydrophobicContact CB-CE2 3.84Å; V885-Y887 HydrophobicContact CG2-CD2 4.28Å; V885-Y887 HydrophobicContact CG2-CE2 3.42Å; V885-Y887 VanDerWaalsContact CG2-CE2 3.42Å
888S97.9Very high95.5Very high97 Ų9762.4 Ų62.468%0.67831%0.306SS*.EExtended strand (participates in β ladder)trans-72.6127.3167.1179.60000108.4
889C97.6Very high95.4Very high11 Ų1164.6 Ų64.67%0.07433%0.327CS..  trans-131.2-63.2-175.5-179.50000111.5F23 I873F23-C889 HydrophobicContact CE2-CB 4.18Å; F23-C889 HydrophobicContact CZ-CB 3.73Å; I873-C889 HydrophobicContact CD1-CB 3.7Å; I873-C889 HydrophobicContact CG1-CB 3.95Å
890I97.6Very high95.5Very high4 Ų464 Ų642%0.02132%0.324CS..SBendtrans-104.4142.4-176.4-47.6177.6000108.2L867 G871 R892 D894 I898 C901 Y911L867-I890 HydrophobicContact CD1-CD1 4.19Å; G871-I890 CarbonylContact C-O 3.41Å; G871-I890 VanDerWaalsContact CA-O 3.3Å; G871-I890 WeakPolarHBondContact CA-O 3.48Å; G871-I890 PolarHBondContact O-N 3.44Å; I890-R892 PolarHBondContact O-N 3.1Å; I890-D894 HydrophobicContact CG2-CB 4.05Å; I890-I898 HydrophobicContact CB-CG1 4.19Å; I890-I898 HydrophobicContact CD1-CG1 4.38Å; I890-I898 HydrophobicContact CG2-CG1 3.84Å; I890-C901 HydrophobicContact CD1-CB 4.1Å; I890-Y911 HydrophobicContact CB-CE2 4.39Å; I890-Y911 HydrophobicContact CD1-CD1 4.26Å; I890-Y911 HydrophobicContact CD1-CD2 3.68Å; I890-Y911 HydrophobicContact CD1-CE2 4.25Å; I890-Y911 HydrophobicContact CD1-CG 3.65Å; I890-Y911 HydrophobicContact CG1-CD1 4.23Å; I890-Y911 HydrophobicContact CG1-CD2 3.76Å; I890-Y911 HydrophobicContact CG1-CE1 4.3Å; I890-Y911 HydrophobicContact CG1-CE2 3.79Å; I890-Y911 HydrophobicContact CG1-CG 3.95Å; I890-Y911 HydrophobicContact CG2-CD2 4.22Å; I890-Y911 HydrophobicContact CG2-CE2 4.07Å
891R94.8Very high95.6Very high178 Ų17860 Ų6067%0.67230%0.303SS*.  trans-64.9135.5173.8-64.7179.4-65-171.3-2.2109.5E893 D894R891-E893 PolarHBondContact O-N 3.23Å; R891-E893 VanDerWaalsContact O-N 3.11Å; R891-D894 HydrophobicContact CB-CB 4.25Å; R891-D894 WeakPolarHBondContact O-CB 3.3Å; R891-D894 PolarHBondContact O-N 2.88Å
892R93.8Very high95.7Very high168 Ų16860.5 Ų60.563%0.63431%0.307SS*.THydrogen-bonded Turntrans-58.7-25.8178.465.8-175.7167.4-163.8-9.9113.6L870 I890 D894L870-R892 WeakPolarHBondContact O-CA 3.31Å; L870-R892 WeakPolarHBondContact O-CB 3.34Å; I890-R892 PolarHBondContact O-N 3.1Å; R892-D894 VanDerWaalsContact C-N 3.32Å
893E94.5Very high95.9Very high125 Ų12556.5 Ų56.558%0.58429%0.289SS*.THydrogen-bonded Turntrans-77.3-20.7177-57.376.7-162.300112.2R891 V895R891-E893 PolarHBondContact O-N 3.23Å; R891-E893 VanDerWaalsContact O-N 3.11Å; E893-V895 VanDerWaalsContact C-N 3.31Å; E893-V895 PolarHBondContact O-N 2.81Å
894D93.6Very high96Very high33 Ų3354.1 Ų54.118%0.17627%0.274CS..  trans-8474.6179.3-173.65.5000111.5I890 R891 R892 S896 G897 I898I890-D894 HydrophobicContact CG2-CB 4.05Å; R891-D894 HydrophobicContact CB-CB 4.25Å; R891-D894 WeakPolarHBondContact O-CB 3.3Å; R891-D894 PolarHBondContact O-N 2.88Å; R892-D894 VanDerWaalsContact C-N 3.32Å; D894-S896 PolarHBondContact O-N 3.08Å; D894-S896 PolarHBondContact OD1-N 3.18Å; D894-G897 PolarHBondContact O-N 2.95Å; D894-G897 PolarHBondContact OD1-N 3.28Å; D894-I898 WeakPolarHBondContact O-CG1 3.43Å; D894-I898 PolarHBondContact O-N 2.83Å; D894-I898 VanDerWaalsContact O-N 3.08Å
895V93.3Very high96.2Very high85 Ų8555.3 Ų55.352%0.51528%0.278SS..Hα-helixtrans-62.8-25.6178.6-62.90000113.2E893 A899E893-V895 VanDerWaalsContact C-N 3.31Å; E893-V895 PolarHBondContact O-N 2.81Å; V895-A899 VanDerWaalsContact O-CB 3.27Å; V895-A899 WeakPolarHBondContact O-CB 3.42Å; V895-A899 PolarHBondContact O-N 2.83Å; V895-A899 VanDerWaalsContact O-N 3.16Å
896S90.8Very high96.3Very high67 Ų6756.1 Ų56.147%0.46928%0.279SS..Hα-helixtrans-79.1-44-179.6-63.80000110.7D894 A899 S900D894-S896 PolarHBondContact O-N 3.08Å; D894-S896 PolarHBondContact OD1-N 3.18Å; S896-A899 PolarHBondContact O-N 2.81Å; S896-S900 WeakPolarHBondContact O-CB 3.4Å; S896-S900 PolarHBondContact O-N 2.8Å; S896-S900 PolarHBondContact O-OG 3.15Å
897G93.7Very high96.3Very high0 Ų049.6 Ų49.60%025%0.254CS..Hα-helixtrans-59-45.3171.200000112.3D894 A899 S900 C901 L912D894-G897 PolarHBondContact O-N 2.95Å; D894-G897 PolarHBondContact OD1-N 3.28Å; G897-A899 VanDerWaalsContact C-N 3.33Å; G897-A899 PolarHBondContact O-N 2.77Å; G897-S900 WeakPolarHBondContact CA-OG 3.49Å; G897-S900 PolarHBondContact O-N 2.96Å; G897-S900 PolarHBondContact O-OG 3.13Å; G897-C901 PolarHBondContact O-N 2.84Å; G897-C901 VanDerWaalsContact O-N 3.11Å; G897-L912 WeakPolarHBondContact CA-O 3.38Å
898I96.8Very high96.3Very high10 Ų1047.3 Ų47.35%0.05125%0.245CC..Hα-helixtrans-61.4-42.3176.7-66.8170.9000111.4R844 L867 I890 D894R844-I898 HydrophobicContact CB-CG2 4.33Å; R844-I898 HydrophobicContact CG-CG2 3.92Å; L867-I898 HydrophobicContact CD2-CG2 3.93Å; L867-I898 VanDerWaalsContact CD2-O 3.25Å; L867-I898 WeakPolarHBondContact CD2-O 3.11Å; L867-I898 HydrophobicContact CG-CG2 4.43Å; I890-I898 HydrophobicContact CB-CG1 4.19Å; I890-I898 HydrophobicContact CD1-CG1 4.38Å; I890-I898 HydrophobicContact CG2-CG1 3.84Å; D894-I898 WeakPolarHBondContact O-CG1 3.43Å; D894-I898 PolarHBondContact O-N 2.83Å; D894-I898 VanDerWaalsContact O-N 3.08Å
899A94Very high96.4Very high67 Ų6742.7 Ų42.755%0.55421%0.213SC*.Hα-helixtrans-70.3-36.5-178.900000113R845 V895 S896 G897R845-A899 PolarHBondContact NH2-O 2.94Å; V895-A899 VanDerWaalsContact O-CB 3.27Å; V895-A899 WeakPolarHBondContact O-CB 3.42Å; V895-A899 PolarHBondContact O-N 2.83Å; V895-A899 VanDerWaalsContact O-N 3.16Å; S896-A899 PolarHBondContact O-N 2.81Å; G897-A899 VanDerWaalsContact C-N 3.33Å; G897-A899 PolarHBondContact O-N 2.77Å
900S97.6Very high96.4Very high20 Ų2042.1 Ų42.114%0.1421%0.209CC..Hα-helixtrans-79.3-16.5-18061.40000114.2S896 G897 V902 L912S896-S900 WeakPolarHBondContact O-CB 3.4Å; S896-S900 PolarHBondContact O-N 2.8Å; S896-S900 PolarHBondContact O-OG 3.15Å; G897-S900 WeakPolarHBondContact CA-OG 3.49Å; G897-S900 PolarHBondContact O-N 2.96Å; G897-S900 PolarHBondContact O-OG 3.13Å; S900-V902 PolarHBondContact O-N 2.91Å; S900-L912 WeakPolarHBondContact OG-CB 3.42Å; S900-L912 PolarHBondContact OG-N 3.03Å
901C98.6Very high96.5Very high2 Ų242.4 Ų42.41%0.01421%0.21CC..  trans-55.7138.2-176.1178.20000112.6R845 L867 I890 G897 F910R845-C901 PolarHBondContact NE-O 3.35Å; R845-C901 PolarHBondContact NH1-O 2.98Å; R845-C901 PolarHBondContact NH2-O 3.11Å; R845-C901 VanDerWaalsContact NH2-O 3.12Å; L867-C901 HydrophobicContact CD2-CB 3.61Å; I890-C901 HydrophobicContact CD1-CB 4.1Å; G897-C901 PolarHBondContact O-N 2.84Å; G897-C901 VanDerWaalsContact O-N 3.11Å; C901-F910 CarbonylContact C-O 3.6Å; C901-F910 WeakPolarHBondContact CA-O 3.14Å
902V98.6Very high96.7Very high16 Ų1635 Ų3510%0.09718%0.184CC..EExtended strand (participates in β ladder)trans-139139.2176.362.40000109.6H392 L438 S900 G909 F910H392-V902 HydrophobicContact CB-CG2 4.22Å; L438-V902 HydrophobicContact CD1-CG1 4.25Å; S900-V902 PolarHBondContact O-N 2.91Å; V902-G909 CarbonylContact O-C 3.59Å; V902-G909 WeakPolarHBondContact O-CA 3.19Å; V902-F910 HydrophobicContact CG1-CB 4.06Å; V902-F910 HydrophobicContact CG1-CD2 4.31Å; V902-F910 PolarHBondContact N-O 3.12Å; V902-F910 PolarHBondContact O-N 2.84Å
903F98.8Very high96.8Very high12 Ų1229.6 Ų29.65%0.05317%0.167CC..EExtended strand (participates in β ladder)trans-99.7152.5178.5-66.7-66.3000110.9A865 L867 I873 F921A865-F903 HydrophobicContact CB-CD1 3.94Å; A865-F903 HydrophobicContact CB-CD2 4.23Å; A865-F903 HydrophobicContact CB-CE1 4.05Å; A865-F903 HydrophobicContact CB-CE2 4.33Å; A865-F903 HydrophobicContact CB-CG 4.03Å; A865-F903 HydrophobicContact CB-CZ 4.25Å; L867-F903 HydrophobicContact CB-CE2 3.89Å; L867-F903 HydrophobicContact CB-CZ 3.86Å; I873-F903 HydrophobicContact CD1-CE1 4.23Å; I873-F903 HydrophobicContact CG1-CZ 4.47Å; I873-F903 HydrophobicContact CG2-CE1 3.95Å; I873-F903 HydrophobicContact CG2-CZ 4.14Å; F903-F921 HydrophobicContact CD1-CE2 4.08Å; F903-F921 AromaticContact CD1-CZ 3.96Å; F903-F921 HydrophobicContact CD1-CZ 3.96Å; F903-F921 AromaticContact CE1-CE2 3.84Å; F903-F921 HydrophobicContact CE1-CE2 3.84Å; F903-F921 AromaticContact CE1-CZ 3.72Å; F903-F921 HydrophobicContact CE1-CZ 3.72Å
904T98.7Very high96.9Very high4 Ų424.4 Ų24.43%0.02514%0.144CC..  trans-96.8164.2172.778.50000111.5Y906 Q908 F910T904-Y906 PolarHBondContact O-N 3.2Å; T904-Y906 VanDerWaalsContact O-N 3.17Å; T904-Y906 PolarHBondContact OG1-N 2.95Å; T904-Q908 HydrophobicContact CG2-CB 3.81Å; T904-Q908 PolarHBondContact N-O 3.21Å; T904-Q908 WeakPolarHBondContact OG1-CB 3.37Å; T904-Q908 PolarHBondContact OG1-N 2.97Å; T904-Q908 PolarHBondContact OG1-O 3.26Å; T904-F910 HydrophobicContact CG2-CD2 4.4Å; T904-F910 HydrophobicContact CG2-CE2 3.86Å
905K98.1Very high97Very high46 Ų4626.4 Ų26.420%0.216%0.159CC..THydrogen-bonded Turntrans-63.5-18.5178.1-164.5174.8-173.3176.20112.5E791 E794 A849 H850E791-K905 IonicContact OE1-NZ 3.24Å; E791-K905 IonicContact OE2-NZ 3.43Å; E791-K905 PolarHBondContact OE2-NZ 3.36Å; E794-K905 IonicContact OE1-NZ 3.04Å; E794-K905 PolarHBondContact OE1-NZ 3.5Å; E794-K905 IonicContact OE2-NZ 3.69Å; E794-K905 PolarHBondContact OE2-NZ 3.05Å; A849-K905 CarbonylContact C-O 3.56Å; A849-K905 WeakPolarHBondContact CA-O 3.34Å; H850-K905 PolarHBondContact N-O 2.88Å
906Y98.3Very high97.2Very high46 Ų4622.4 Ų22.418%0.1814%0.135CC..THydrogen-bonded Turntrans-120.523.7-171.2-59.1-69.9000115.1N395 H850 T904 S924 W927N395-Y906 HydrophobicContact CB-CE2 4.43Å; H850-Y906 HydrophobicContact CB-CD1 4Å; H850-Y906 HydrophobicContact CB-CE1 4.26Å; H850-Y906 CarbonylContact O-C 3.37Å; H850-Y906 WeakPolarHBondContact O-CA 3.43Å; T904-Y906 PolarHBondContact O-N 3.2Å; T904-Y906 VanDerWaalsContact O-N 3.17Å; T904-Y906 PolarHBondContact OG1-N 2.95Å; Y906-S924 WeakPolarHBondContact O-CB 3.44Å; Y906-S924 PolarHBondContact O-OG 3.48Å; Y906-W927 VanDerWaalsContact O-CD1 3.27Å
907G97.6Very high97.5Very high1 Ų119.8 Ų19.81%0.0112%0.116CC..SBendtrans81.533.5171.200000114.3L923 S924G907-L923 VanDerWaalsContact O-CD2 3.27Å; G907-L923 WeakPolarHBondContact O-CD2 3.13Å; G907-L923 WeakPolarHBondContact O-CG 3.23Å; G907-L923 PolarHBondContact O-N 2.8Å; G907-S924 PolarHBondContact O-N 2.9Å
908Q98.7Very high97.8Very high1 Ų119.9 Ų19.91%0.00512%0.116CC..EExtended strand (participates in β ladder)trans-112.5176161.8-62.2173.5-75.200109.7T904 F921 W927T904-Q908 HydrophobicContact CG2-CB 3.81Å; T904-Q908 PolarHBondContact N-O 3.21Å; T904-Q908 WeakPolarHBondContact OG1-CB 3.37Å; T904-Q908 PolarHBondContact OG1-N 2.97Å; T904-Q908 PolarHBondContact OG1-O 3.26Å; Q908-F921 CarbonylContact C-O 3.36Å; Q908-F921 VanDerWaalsContact CA-O 3.32Å; Q908-F921 WeakPolarHBondContact CA-O 3.33Å; Q908-F921 WeakPolarHBondContact CB-O 3.17Å; Q908-W927 HydrophobicContact CG-CB 3.75Å; Q908-W927 HydrophobicContact CG-CG 4.28Å
909G98.6Very high97.8Very high0 Ų020.4 Ų20.40%012%0.118CC..EExtended strand (participates in β ladder)trans-166.1173.4166.100000112.9V902 R920 F921V902-G909 CarbonylContact O-C 3.59Å; V902-G909 WeakPolarHBondContact O-CA 3.19Å; G909-R920 WeakPolarHBondContact O-CA 3.38Å; G909-F921 VanDerWaalsContact CA-CZ 3.4Å; G909-F921 PolarHBondContact N-O 2.83Å; G909-F921 WeakPolarHBondContact O-CD1 3.41Å; G909-F921 PolarHBondContact O-N 2.72Å
910F98.8Very high98.1Very high0 Ų017.3 Ų17.30%09%0.092CC..EExtended strand (participates in β ladder)trans-131.5146.6-178.2-56.9-98.7000108.5H392 A452 C901 V902 T904 F918 E919 R920H392-F910 AromaticContact CD2-CE2 3.57Å; H392-F910 AromaticContact NE2-CE2 3.83Å; A452-F910 HydrophobicContact CB-CZ 4.16Å; C901-F910 CarbonylContact C-O 3.6Å; C901-F910 WeakPolarHBondContact CA-O 3.14Å; V902-F910 HydrophobicContact CG1-CB 4.06Å; V902-F910 HydrophobicContact CG1-CD2 4.31Å; V902-F910 PolarHBondContact N-O 3.12Å; V902-F910 PolarHBondContact O-N 2.84Å; T904-F910 HydrophobicContact CG2-CD2 4.4Å; T904-F910 HydrophobicContact CG2-CE2 3.86Å; F910-F918 HydrophobicContact CB-CB 4.41Å; F910-F918 HydrophobicContact CB-CD1 3.8Å; F910-F918 HydrophobicContact CB-CE1 4.42Å; F910-F918 HydrophobicContact CB-CG 4.29Å; F910-F918 HydrophobicContact CD1-CB 4.46Å; F910-E919 WeakPolarHBondContact CA-O 3.07Å; F910-R920 HydrophobicContact CD1-CB 3.98Å; F910-R920 HydrophobicContact CD1-CG 4.24Å; F910-R920 HydrophobicContact CE1-CB 3.91Å; F910-R920 HydrophobicContact CE1-CG 3.86Å; F910-R920 HydrophobicContact CZ-CG 4.2Å
911Y98.7Very high98.1Very high10 Ų1016.3 Ų16.34%0.0399%0.085CC..EExtended strand (participates in β ladder)trans-148149.316676.2-77.2000110.3K25 I890 I913 F918 E919 F921K25-Y911 PolarHBondContact NZ-OH 2.79Å; I890-Y911 HydrophobicContact CB-CE2 4.39Å; I890-Y911 HydrophobicContact CD1-CD1 4.26Å; I890-Y911 HydrophobicContact CD1-CD2 3.68Å; I890-Y911 HydrophobicContact CD1-CE2 4.25Å; I890-Y911 HydrophobicContact CD1-CG 3.65Å; I890-Y911 HydrophobicContact CG1-CD1 4.23Å; I890-Y911 HydrophobicContact CG1-CD2 3.76Å; I890-Y911 HydrophobicContact CG1-CE1 4.3Å; I890-Y911 HydrophobicContact CG1-CE2 3.79Å; I890-Y911 HydrophobicContact CG1-CG 3.95Å; I890-Y911 HydrophobicContact CG2-CD2 4.22Å; I890-Y911 HydrophobicContact CG2-CE2 4.07Å; Y911-I913 HydrophobicContact CD2-CG2 4.27Å; Y911-I913 HydrophobicContact CE1-CG2 4.36Å; Y911-I913 HydrophobicContact CE2-CG2 3.53Å; Y911-I913 PolarHBondContact O-N 2.79Å; Y911-F918 VanDerWaalsContact C-CD1 3.45Å; Y911-F918 CarbonylContact O-C 3.55Å; Y911-F918 WeakPolarHBondContact O-CA 3.39Å; Y911-E919 HydrophobicContact CD1-CB 4.36Å; Y911-E919 HydrophobicContact CE1-CB 3.84Å; Y911-E919 HydrophobicContact CE1-CG 4.26Å; Y911-E919 WeakPolarHBondContact CE1-OE2 3.36Å; Y911-E919 PolarHBondContact N-O 3.14Å; Y911-E919 VanDerWaalsContact N-O 3.13Å; Y911-E919 PolarHBondContact O-N 2.76Å; Y911-E919 PolarHBondContact OH-OE2 3.06Å; Y911-F921 AromaticContact CD1-CD1 3.95Å; Y911-F921 HydrophobicContact CD1-CD1 3.95Å; Y911-F921 HydrophobicContact CD1-CE1 4.12Å; Y911-F921 HydrophobicContact CE1-CD1 4.42Å
912L98.3Very high98.1Very high23 Ų2316.3 Ų16.312%0.129%0.085CC..EExtended strand (participates in β ladder)trans-73.8118.9179.5-72.1174.7000109.8I387 G897 S900 S914 E917 F918I387-L912 HydrophobicContact CB-CD1 4.48Å; I387-L912 HydrophobicContact CD1-CD1 4.21Å; I387-L912 HydrophobicContact CD1-CD2 4.13Å; G897-L912 WeakPolarHBondContact CA-O 3.38Å; S900-L912 WeakPolarHBondContact OG-CB 3.42Å; S900-L912 PolarHBondContact OG-N 3.03Å; L912-S914 WeakPolarHBondContact CB-O 3.05Å; L912-E917 WeakPolarHBondContact CD2-O 3.18Å; L912-F918 HydrophobicContact CD1-CE1 4.48Å; L912-F918 HydrophobicContact CD1-CZ 4.41Å; L912-F918 HydrophobicContact CD2-CD1 3.69Å; L912-F918 HydrophobicContact CD2-CD2 3.72Å; L912-F918 HydrophobicContact CD2-CE1 3.62Å; L912-F918 HydrophobicContact CD2-CE2 3.63Å; L912-F918 HydrophobicContact CD2-CG 3.73Å; L912-F918 HydrophobicContact CD2-CZ 3.58Å; L912-F918 HydrophobicContact CG-CD1 3.89Å; L912-F918 HydrophobicContact CG-CE1 3.55Å; L912-F918 HydrophobicContact CG-CE2 4.38Å; L912-F918 HydrophobicContact CG-CG 4.44Å; L912-F918 HydrophobicContact CG-CZ 3.81Å
913I97.1Very high98.1Very high54 Ų5415.5 Ų15.528%0.2778%0.08SC..SBendtrans-85.9-22.7169.256.8169.3000111.4E28 Y911 E917 E919E28-I913 HydrophobicContact CG-CD1 3.92Å; E28-I913 WeakPolarHBondContact OE1-CD1 3.35Å; Y911-I913 HydrophobicContact CD2-CG2 4.27Å; Y911-I913 HydrophobicContact CE1-CG2 4.36Å; Y911-I913 HydrophobicContact CE2-CG2 3.53Å; Y911-I913 PolarHBondContact O-N 2.79Å; I913-E917 HydrophobicContact CD1-CG 3.76Å; I913-E917 HydrophobicContact CG1-CG 3.54Å; I913-E917 PolarHBondContact N-O 3.19Å; I913-E919 HydrophobicContact CD1-CB 4.45Å; I913-E919 HydrophobicContact CG2-CB 3.55Å
914S96.8Very high98Very high15 Ų1515.1 Ų15.111%0.1058%0.079CC..SBendtrans-143.5171.7172.978.80000109.5L912 S916 E917L912-S914 WeakPolarHBondContact CB-O 3.05Å; S914-S916 PolarHBondContact O-N 2.68Å; S914-S916 PolarHBondContact OG-N 2.81Å; S914-S916 PolarHBondContact OG-OG 2.63Å; S914-E917 WeakPolarHBondContact OG-CG 3.48Å; S914-E917 PolarHBondContact OG-N 3.49Å; S914-E917 PolarHBondContact OG-OE1 2.96Å; S914-E917 VanDerWaalsContact OG-OE1 3.07Å
915P95.8Very high98Very high76 Ų7616 Ų1649%0.4948%0.084SC..SBendtrans-57.8-27.7175.3-24.535.5000113.6H383H383-P915 WeakPolarHBondContact CB-O 3.33Å
916S97.3Very high97.9Very high1 Ų118.5 Ų18.51%0.00710%0.095CC..SBendtrans-108.1-9.3-165.556.60000114.9F31 L382 H383 S914F31-S916 PolarHBondContact N-O 3.07Å; F31-S916 VanDerWaalsContact N-O 3.1Å; F31-S916 VanDerWaalsContact O-CB 3.3Å; F31-S916 WeakPolarHBondContact O-CB 3.38Å; F31-S916 PolarHBondContact O-OG 3.13Å; L382-S916 WeakPolarHBondContact CG-O 3.21Å; H383-S916 WeakPolarHBondContact CE1-CB 3.46Å; H383-S916 WeakPolarHBondContact ND1-CB 3.1Å; S914-S916 PolarHBondContact O-N 2.68Å; S914-S916 PolarHBondContact OG-N 2.81Å; S914-S916 PolarHBondContact OG-OG 2.63Å
917E97.3Very high97.8Very high12 Ų1218.7 Ų18.76%0.05610%0.096CC..EExtended strand (participates in β ladder)trans-145.3142.4-17981.7-151.4121.400113.8H29 P32 H33 K57 L912 I913 S914H29-E917 CarbonylContact O-C 3.52Å; H29-E917 VanDerWaalsContact O-CA 3.23Å; H29-E917 WeakPolarHBondContact O-CA 3.25Å; H29-E917 WeakPolarHBondContact O-CB 3.46Å; P32-E917 WeakPolarHBondContact CA-OE2 3.26Å; H33-E917 PolarHBondContact N-OE1 2.95Å; H33-E917 VanDerWaalsContact N-OE1 3.15Å; K57-E917 IonicContact NZ-OE2 3.03Å; K57-E917 PolarHBondContact NZ-OE2 2.88Å; L912-E917 WeakPolarHBondContact CD2-O 3.18Å; I913-E917 HydrophobicContact CD1-CG 3.76Å; I913-E917 HydrophobicContact CG1-CG 3.54Å; I913-E917 PolarHBondContact N-O 3.19Å; S914-E917 WeakPolarHBondContact OG-CG 3.48Å; S914-E917 PolarHBondContact OG-N 3.49Å; S914-E917 PolarHBondContact OG-OE1 2.96Å; S914-E917 VanDerWaalsContact OG-OE1 3.07Å
918F98.8Very high97.8Very high1 Ų122.9 Ų22.90%0.00412%0.118CC..EExtended strand (participates in β ladder)trans-92.2148.8171.3-76.4-82000110.9E28 H29 L382 I387 L438 T440 F910 Y911 L912E28-F918 CarbonylContact C-O 3.55Å; E28-F918 VanDerWaalsContact CA-O 3.31Å; E28-F918 WeakPolarHBondContact CA-O 3.43Å; H29-F918 HydrophobicContact CB-CB 4.45Å; H29-F918 PolarHBondContact N-O 3.29Å; H29-F918 PolarHBondContact O-N 3.16Å; L382-F918 HydrophobicContact CD1-CD2 3.49Å; L382-F918 VanDerWaalsContact CD1-CD2 3.49Å; L382-F918 HydrophobicContact CD1-CE2 3.92Å; I387-F918 HydrophobicContact CD1-CE2 4.17Å; I387-F918 HydrophobicContact CD1-CZ 4.45Å; L438-F918 HydrophobicContact CD2-CD2 4.27Å; L438-F918 HydrophobicContact CD2-CE2 4.17Å; T440-F918 HydrophobicContact CG2-CE2 4.22Å; F910-F918 HydrophobicContact CB-CB 4.41Å; F910-F918 HydrophobicContact CB-CD1 3.8Å; F910-F918 HydrophobicContact CB-CE1 4.42Å; F910-F918 HydrophobicContact CB-CG 4.29Å; F910-F918 HydrophobicContact CD1-CB 4.46Å; Y911-F918 VanDerWaalsContact C-CD1 3.45Å; Y911-F918 CarbonylContact O-C 3.55Å; Y911-F918 WeakPolarHBondContact O-CA 3.39Å; L912-F918 HydrophobicContact CD1-CE1 4.48Å; L912-F918 HydrophobicContact CD1-CZ 4.41Å; L912-F918 HydrophobicContact CD2-CD1 3.69Å; L912-F918 HydrophobicContact CD2-CD2 3.72Å; L912-F918 HydrophobicContact CD2-CE1 3.62Å; L912-F918 HydrophobicContact CD2-CE2 3.63Å; L912-F918 HydrophobicContact CD2-CG 3.73Å; L912-F918 HydrophobicContact CD2-CZ 3.58Å; L912-F918 HydrophobicContact CG-CD1 3.89Å; L912-F918 HydrophobicContact CG-CE1 3.55Å; L912-F918 HydrophobicContact CG-CE2 4.38Å; L912-F918 HydrophobicContact CG-CG 4.44Å; L912-F918 HydrophobicContact CG-CZ 3.81Å
919E98.6Very high97.7Very high22 Ų2223.9 Ų23.910%0.10312%0.123CC..EExtended strand (participates in β ladder)trans-103.1127.8159.4-173.2-179-152.200109.2K25 E28 F910 Y911 I913K25-E919 WeakPolarHBondContact CB-OE1 3.38Å; K25-E919 VanDerWaalsContact CD-OE1 3.25Å; K25-E919 WeakPolarHBondContact CD-OE1 3.32Å; K25-E919 VanDerWaalsContact CE-OE2 3.29Å; K25-E919 WeakPolarHBondContact CE-OE2 3.48Å; K25-E919 WeakPolarHBondContact CG-OE1 3.26Å; K25-E919 IonicContact NZ-OE1 3.56Å; K25-E919 PolarHBondContact NZ-OE1 2.99Å; K25-E919 IonicContact NZ-OE2 3.84Å; K25-E919 PolarHBondContact NZ-OE2 3.27Å; E28-E919 HydrophobicContact CG-CG 4.38Å; F910-E919 WeakPolarHBondContact CA-O 3.07Å; Y911-E919 HydrophobicContact CD1-CB 4.36Å; Y911-E919 HydrophobicContact CE1-CB 3.84Å; Y911-E919 HydrophobicContact CE1-CG 4.26Å; Y911-E919 WeakPolarHBondContact CE1-OE2 3.36Å; Y911-E919 PolarHBondContact N-O 3.14Å; Y911-E919 VanDerWaalsContact N-O 3.13Å; Y911-E919 PolarHBondContact O-N 2.76Å; Y911-E919 PolarHBondContact OH-OE2 3.06Å; I913-E919 HydrophobicContact CD1-CB 4.45Å; I913-E919 HydrophobicContact CG2-CB 3.55Å
920R98.8Very high97.6Very high1 Ų128 Ų280%0.00414%0.143CC..EExtended strand (participates in β ladder)trans-86.8131.4173.4-177.2-170.3-67.6-123.58.3109.7T26 V27 H29 A452 G454 G909 F910T26-R920 PolarHBondContact N-O 3.23Å; T26-R920 WeakPolarHBondContact OG1-CG 3.39Å; T26-R920 PolarHBondContact OG1-O 3.28Å; V27-R920 HydrophobicContact CG1-CB 4.11Å; V27-R920 PolarHBondContact O-N 3.36Å; H29-R920 PolarHBondContact NE2-NE 3.19Å; A452-R920 PolarHBondContact O-NH1 3.07Å; A452-R920 PolarHBondContact O-NH2 2.69Å; G454-R920 PolarHBondContact O-NH2 3.36Å; G909-R920 WeakPolarHBondContact O-CA 3.38Å; F910-R920 HydrophobicContact CD1-CB 3.98Å; F910-R920 HydrophobicContact CD1-CG 4.24Å; F910-R920 HydrophobicContact CE1-CB 3.91Å; F910-R920 HydrophobicContact CE1-CG 3.86Å; F910-R920 HydrophobicContact CZ-CG 4.2Å
921F98.7Very high97.5Very high0 Ų030 Ų300%016%0.156CC..EExtended strand (participates in β ladder)trans-120.3154.4168.663.3-91.3000111.4F23 N24 K25 I873 F903 Q908 G909 Y911 L923F23-F921 HydrophobicContact CE2-CB 3.9Å; F23-F921 AromaticContact CE2-CD2 3.99Å; F23-F921 HydrophobicContact CE2-CD2 3.99Å; F23-F921 HydrophobicContact CE2-CG 4.12Å; F23-F921 HydrophobicContact CZ-CB 4.28Å; N24-F921 CarbonylContact O-C 3.52Å; N24-F921 VanDerWaalsContact O-CA 3.24Å; N24-F921 WeakPolarHBondContact O-CA 3.25Å; K25-F921 HydrophobicContact CG-CB 4.45Å; I873-F921 HydrophobicContact CD1-CD1 4.43Å; I873-F921 HydrophobicContact CD1-CD2 3.91Å; I873-F921 HydrophobicContact CD1-CE1 3.96Å; I873-F921 HydrophobicContact CD1-CE2 3.4Å; I873-F921 HydrophobicContact CD1-CG 4.4Å; I873-F921 HydrophobicContact CD1-CZ 3.41Å; I873-F921 VanDerWaalsContact CD1-CZ 3.41Å; F903-F921 HydrophobicContact CD1-CE2 4.08Å; F903-F921 AromaticContact CD1-CZ 3.96Å; F903-F921 HydrophobicContact CD1-CZ 3.96Å; F903-F921 AromaticContact CE1-CE2 3.84Å; F903-F921 HydrophobicContact CE1-CE2 3.84Å; F903-F921 AromaticContact CE1-CZ 3.72Å; F903-F921 HydrophobicContact CE1-CZ 3.72Å; Q908-F921 CarbonylContact C-O 3.36Å; Q908-F921 VanDerWaalsContact CA-O 3.32Å; Q908-F921 WeakPolarHBondContact CA-O 3.33Å; Q908-F921 WeakPolarHBondContact CB-O 3.17Å; G909-F921 VanDerWaalsContact CA-CZ 3.4Å; G909-F921 PolarHBondContact N-O 2.83Å; G909-F921 WeakPolarHBondContact O-CD1 3.41Å; G909-F921 PolarHBondContact O-N 2.72Å; Y911-F921 AromaticContact CD1-CD1 3.95Å; Y911-F921 HydrophobicContact CD1-CD1 3.95Å; Y911-F921 HydrophobicContact CD1-CE1 4.12Å; Y911-F921 HydrophobicContact CE1-CD1 4.42Å; F921-L923 HydrophobicContact CD2-CD2 4.01Å; F921-L923 HydrophobicContact CE2-CD2 3.69Å
922S98.6Very high97.4Very high1 Ų134.8 Ų34.81%0.00717%0.174CC..EExtended strand (participates in β ladder)trans-118.1141.6168.5-172.40000109.8F23 N24 S924 W927F23-S922 CarbonylContact C-O 3.44Å; F23-S922 VanDerWaalsContact CA-O 3.26Å; F23-S922 WeakPolarHBondContact CA-O 3.47Å; N24-S922 PolarHBondContact N-O 3.29Å; N24-S922 PolarHBondContact O-N 3.03Å; S922-S924 PolarHBondContact OG-N 2.82Å; S922-S924 PolarHBondContact OG-O 3.24Å; S922-S924 VanDerWaalsContact OG-O 3.06Å; S922-W927 WeakPolarHBondContact CB-O 3.14Å; S922-W927 PolarHBondContact OG-O 2.84Å
923L97.8Very high97.4Very high0 Ų033.9 Ų33.90%017%0.169CC..EExtended strand (participates in β ladder)trans-116.44.8167.156.1146.3000111.9F21 Q22 F851 A865 V875 G907 F921F21-L923 WeakPolarHBondContact CA-O 3.44Å; Q22-L923 PolarHBondContact N-O 3.27Å; Q22-L923 CarbonylContact O-C 3.53Å; Q22-L923 WeakPolarHBondContact O-CA 2.89Å; F851-L923 HydrophobicContact CE1-CD1 3.48Å; F851-L923 VanDerWaalsContact CE1-CD1 3.48Å; F851-L923 HydrophobicContact CE1-CG 3.83Å; F851-L923 HydrophobicContact CZ-CD1 3.37Å; F851-L923 HydrophobicContact CZ-CG 4.17Å; A865-L923 HydrophobicContact CB-CD1 4.24Å; V875-L923 HydrophobicContact CG2-CD1 3.6Å; G907-L923 VanDerWaalsContact O-CD2 3.27Å; G907-L923 WeakPolarHBondContact O-CD2 3.13Å; G907-L923 WeakPolarHBondContact O-CG 3.23Å; G907-L923 PolarHBondContact O-N 2.8Å; F921-L923 HydrophobicContact CD2-CD2 4.01Å; F921-L923 HydrophobicContact CE2-CD2 3.69Å
924S97.8Very high97.4Very high4 Ų433.3 Ų33.33%0.02817%0.167CC..EExtended strand (participates in β ladder)trans-113.1134.6-176.2179.10000110.4Y906 G907 S922 K926 W927Y906-S924 WeakPolarHBondContact O-CB 3.44Å; Y906-S924 PolarHBondContact O-OG 3.48Å; G907-S924 PolarHBondContact O-N 2.9Å; S922-S924 PolarHBondContact OG-N 2.82Å; S922-S924 PolarHBondContact OG-O 3.24Å; S922-S924 VanDerWaalsContact OG-O 3.06Å; S924-K926 PolarHBondContact O-N 3.36Å; S924-W927 PolarHBondContact O-N 3Å
925T96.9Very high97.3Very high22 Ų2232.9 Ų32.914%0.13516%0.163CC..THydrogen-bonded Turntrans-69.3-15.2179.154.10000113.8R18 D19 L20 Q22R18-T925 WeakPolarHBondContact O-CG2 3.38Å; D19-T925 PolarHBondContact O-OG1 3.15Å; L20-T925 PolarHBondContact O-N 2.89Å; Q22-T925 HydrophobicContact CB-CG2 3.81Å
926K96.4Very high96.9Very high98 Ų9833.1 Ų33.143%0.42616%0.16SC..THydrogen-bonded Turntrans-84.7-16.8178.8-68.4-73.1-69.3-155.30113.5G852 S924G852-K926 WeakPolarHBondContact O-CG 3.41Å; S924-K926 PolarHBondContact O-N 3.36Å
927W96.4Very high95.9Very high50 Ų5034.2 Ų34.219%0.18917%0.168CC..  trans-123.8113.5-172.3-65.198.8000110.8Q434 Y906 Q908 S922 S924Q434-W927 HydrophobicContact CB-CH2 3.7Å; Q434-W927 HydrophobicContact CB-CZ3 4.34Å; Q434-W927 HydrophobicContact CG-CH2 4.27Å; Q434-W927 VanDerWaalsContact OE1-CZ2 3.32Å; Y906-W927 VanDerWaalsContact O-CD1 3.27Å; Q908-W927 HydrophobicContact CG-CB 3.75Å; Q908-W927 HydrophobicContact CG-CG 4.28Å; S922-W927 WeakPolarHBondContact CB-O 3.14Å; S922-W927 PolarHBondContact OG-O 2.84Å; S924-W927 PolarHBondContact O-N 3Å
928L96.9Very high93.9Very high90 Ų9037.7 Ų37.747%0.47120%0.199SC..  trans-140.194171.7-173.169.1000107.8N24 T26 E930N24-L928 HydrophobicContact CB-CD1 4Å; T26-L928 HydrophobicContact CG2-CD1 3.74Å; L928-E930 HydrophobicContact CG-CG 4.29Å
929V97.8Very high91.3Very high21 Ų2145.4 Ų45.413%0.12724%0.235CC..  trans-9896.8179.71790000107.3T26 V27 G454 V455T26-V929 VanDerWaalsContact CB-O 3.23Å; T26-V929 WeakPolarHBondContact CB-O 3.13Å; T26-V929 PolarHBondContact OG1-O 3.41Å; V27-V929 WeakPolarHBondContact CG1-O 3.43Å; G454-V929 VanDerWaalsContact C-CG1 3.4Å; G454-V929 WeakPolarHBondContact O-CG1 3.31Å; V455-V929 HydrophobicContact CG2-CG1 4.16Å
930E96.5Very high88.4Confident87 Ų8748.2 Ų48.241%0.40725%0.254SS..  trans-134.1150.3-179.965.4-173.5-175.300109.9L928 R932L928-E930 HydrophobicContact CG-CG 4.29Å; E930-R932 PolarHBondContact O-N 3.29Å
931P96.8Very high85.4Confident41 Ų4156.8 Ų56.827%0.26629%0.291SS..  trans-64.9130.6174.526.8-33.9000110.4E65 V455E65-P931 HydrophobicContact CG-CB 3.59Å; E65-P931 HydrophobicContact CG-CG 3.83Å; V455-P931 HydrophobicContact CG1-CB 3.95Å
932R97.3Very high82Confident112 Ų11263.5 Ų63.542%0.42333%0.327SS..  trans-137.6111.6168.4-172175.7-179.5-99.3-3.7107.8G106 A108 L428 T429 E930G106-R932 PolarHBondContact O-NH2 3.32Å; A108-R932 HydrophobicContact CB-CG 3.85Å; L428-R932 WeakPolarHBondContact CA-O 3.48Å; L428-R932 HydrophobicContact CB-CG 4.31Å; L428-R932 WeakPolarHBondContact CB-O 3.33Å; L428-R932 HydrophobicContact CD1-CG 4.34Å; L428-R932 PolarHBondContact N-O 2.99Å; T429-R932 HydrophobicContact CG2-CB 3.84Å; E930-R932 PolarHBondContact O-N 3.29Å
933C97.1Very high78.7Confident3 Ų371.7 Ų71.72%0.0237%0.365CS..EExtended strand (participates in β ladder)trans-142.1166.5-171.153.70000111.7V64 F66 A108 S109 T426V64-C933 HydrophobicContact CB-CB 4.06Å; V64-C933 HydrophobicContact CG1-CB 3.97Å; V64-C933 HydrophobicContact CG2-CB 3.83Å; F66-C933 WeakPolarHBondContact CE1-SG 3.36Å; F66-C933 WeakPolarHBondContact CZ-SG 3.48Å; A108-C933 CarbonylContact C-O 3.57Å; A108-C933 WeakPolarHBondContact CA-O 3.38Å; S109-C933 PolarHBondContact N-O 2.92Å; T426-C933 CarbonylContact O-C 3.55Å; T426-C933 VanDerWaalsContact O-CA 3.23Å; T426-C933 WeakPolarHBondContact O-CA 3.27Å; T426-C933 WeakPolarHBondContact O-CB 3.32Å
934L97.6Very high75.4Confident43 Ų4382.7 Ų82.723%0.22541%0.406CS..EExtended strand (participates in β ladder)trans-125.5133.2176.6-175.369.1000109V104 G425 T426 L428 D936V104-L934 HydrophobicContact CG1-CD1 3.98Å; V104-L934 HydrophobicContact CG2-CD1 3.78Å; G425-L934 CarbonylContact C-O 3.49Å; G425-L934 WeakPolarHBondContact CA-O 3.45Å; T426-L934 PolarHBondContact N-O 2.96Å; T426-L934 PolarHBondContact O-N 2.86Å; L428-L934 HydrophobicContact CD1-CB 4.2Å; L428-L934 HydrophobicContact CD2-CB 4.2Å; L428-L934 HydrophobicContact CG-CB 4.29Å; L934-D936 WeakPolarHBondContact CD1-OD1 3.41Å
935V95.1Very high72.2Confident6 Ų688.5 Ų88.54%0.03644%0.444CS..  trans-133.2115.5172.9178.10000106.6L44 I46 V64 F66 L102 S109L44-V935 HydrophobicContact CD2-CG1 4.37Å; I46-V935 HydrophobicContact CD1-CB 4.4Å; I46-V935 HydrophobicContact CD1-CG1 3.66Å; I46-V935 HydrophobicContact CD1-CG2 3.83Å; V64-V935 HydrophobicContact CG1-CG2 3.84Å; F66-V935 HydrophobicContact CE2-CG2 3.78Å; F66-V935 HydrophobicContact CZ-CG2 3.78Å; L102-V935 HydrophobicContact CD1-CB 4.27Å; L102-V935 HydrophobicContact CD1-CG1 4.08Å; S109-V935 PolarHBondContact OG-N 2.83Å; S109-V935 PolarHBondContact OG-O 2.86Å
936D86.4Confident69Low80 Ų8091.1 Ų91.143%0.42848%0.476SS..  trans-124.1147.1178.2-64.1-21.9000108.8L934L934-D936 WeakPolarHBondContact CD1-OD1 3.41Å
937S76.5Confident65.9Low25 Ų2594.5 Ų94.518%0.17550%0.498CS..  trans-70.3151.917168.10000110.3E939 T940S937-E939 PolarHBondContact O-N 2.84Å; S937-E939 VanDerWaalsContact O-N 3.07Å; S937-T940 PolarHBondContact O-N 3.33Å; S937-T940 VanDerWaalsContact O-N 3.16Å; S937-T940 PolarHBondContact O-OG1 2.84Å
938A55.7Low62.7Low85 Ų8595.9 Ų95.970%0.70253%0.528SS*.G310 helixtrans-58.2-24.2-17900000113.2T940 K941A938-T940 VanDerWaalsContact C-N 3.31Å; A938-T940 PolarHBondContact O-N 2.83Å; A938-K941 PolarHBondContact O-N 2.87Å
939E44.2Very low59.7Low162 Ų16297 Ų9776%0.75755%0.55SS**G310 helixtrans-65.8-28.5179.4-66.9-170.4151.900113.5S937 K941S937-E939 PolarHBondContact O-N 2.84Å; S937-E939 VanDerWaalsContact O-N 3.07Å; E939-K941 VanDerWaalsContact C-N 3.33Å; E939-K941 PolarHBondContact O-N 2.91Å
940T37.2Very low56.3Low82 Ų8299.2 Ų99.250%0.50358%0.577SS.*G310 helixtrans-77.8-10.2179.825.60000115.1S937 A938 N942S937-T940 PolarHBondContact O-N 3.33Å; S937-T940 VanDerWaalsContact O-N 3.16Å; S937-T940 PolarHBondContact O-OG1 2.84Å; A938-T940 VanDerWaalsContact C-N 3.31Å; A938-T940 PolarHBondContact O-N 2.83Å; T940-N942 PolarHBondContact O-N 2.74Å
941K35Very low53.4Low180 Ų180101.5 Ų101.578%0.78360%0.599SS**G310 helixtrans-71.1-12.6176.2-77.9-177.2178.5174.10113.7A938 E939A938-K941 PolarHBondContact O-N 2.87Å; E939-K941 VanDerWaalsContact C-N 3.33Å; E939-K941 PolarHBondContact O-N 2.91Å
942N28.1Very low50.3Low141 Ų141109.4 Ų109.475%0.75463%0.629SS**G310 helixtrans-88.60.5-179-76.4-18.3000115.4T940T940-N942 PolarHBondContact O-N 2.74Å
943H29.7Very low47Very low174 Ų174114 Ų11481%0.80665%0.652SS**  trans-12470.2175.4-75.1-51.7000112.3
944R27.4Very low43.8Very low231 Ų231118.2 Ų118.287%0.87269%0.688SS**  trans-109123.9149.5-74.5-172.4178.9-174.31.3108.4G946R944-G946 PolarHBondContact O-N 3.18Å; R944-G946 VanDerWaalsContact O-N 3.11Å
945P31.8Very low40.7Very low125 Ų125122.4 Ų122.481%0.81272%0.718SS**  trans-66.8113168.426.2-28.2000107.9N947P945-N947 PolarHBondContact O-N 2.9Å
946G29.8Very low37.5Very low78 Ų78127.9 Ų127.980%0.80476%0.756SS**  trans-63.4116.6173.500000109.9R944R944-G946 PolarHBondContact O-N 3.18Å; R944-G946 VanDerWaalsContact O-N 3.11Å
947N30.7Very low34.8Very low169 Ų169135.7 Ų135.790%0.90478%0.78SS**  trans-110.4128.2166.8-103.3-7.7000109.3P945P945-N947 PolarHBondContact O-N 2.9Å
948G29.7Very low32.4Very low79 Ų79138.5 Ų138.581%0.81481%0.805SS**  trans104.789.5150.800000116
949A33.3Very low31Very low113 Ų113145.2 Ų145.293%0.93481%0.812SS**  trans-61.2140.2167.600000113
950G27.3Very low30.3Very low67 Ų67144 Ų14469%0.69181%0.81SS**  trans-124.7138.5160.600000109.3
951P35.2Very low29.9Very low135 Ų135145.4 Ų145.488%0.87782%0.823SS**  trans-78.1144.8-159.530.5-33.4000113.6
952K30.6Very low29.4Very low207 Ų207140.7 Ų140.790%0.983%0.826SS**  trans-53.2135.4175.7-61.9173.2175.71780112.3
953K28.5Very low29.5Very low208 Ų208140.3 Ų140.390%0.90483%0.829SS**  trans-118.2122.6148.9-84.7-172.4176.4-179.70108.9
954A29.2Very low29.5Very low93 Ų93140.9 Ų140.977%0.76983%0.832SS**  trans-75.8157.9-179.400000111.8
955P34.4Very low29.5Very low130 Ų130134.5 Ų134.584%0.84482%0.823SS**  trans-91.9146.4-177.235.9-30.8000111.4
956S27.2Very low29.3Very low122 Ų122136.5 Ų136.585%0.85383%0.827SS**  trans-134.5124.216661.20000112.2
957R28.9Very low29.2Very low244 Ų244136.3 Ų136.392%0.92182%0.824SS**  trans-65.7136.2175.8-84.1171.6159.2174.8-6113
958A27.2Very low29.1Very low84 Ų84137.8 Ų137.869%0.69483%0.826SS**  48.2128.9121.500000122.4
959R26.8Very low28.9Very low225 Ų225143.3 Ų143.385%0.84983%0.83SS**  110131.2120.8-95.4179-178-179-0.1120.2
960N27.8Very low28.7Very low137 Ų137147.2 Ų147.273%0.73383%0.826SS**  trans82.3143146.9-66.43.9000118
961S28.8Very low28.7Very low111 Ų111152.6 Ų152.678%0.77683%0.834SS**  cis173.2136.4-19.746.90000104.6
962G26.3Very low28.3Very low81 Ų81152.3 Ų152.384%0.83583%0.832SS**  trans-168.2113.3175.500000111.7
963T28.9Very low28.1Very low133 Ų133145.4 Ų145.482%0.81682%0.819SS**  trans-82.3170.9-159.125.50000118.6
964Q28.9Very low28.3Very low187 Ų187143.9 Ų143.987%0.87482%0.82SS**  trans82.1133.7162-73.4170.5-2.100116.9
965S28.2Very low28.1Very low97 Ų97145.5 Ų145.568%0.67882%0.82SS**  cis-167.8150.87.849.60000110.8
966D28.3Very low27.7Very low167 Ų167146.3 Ų146.389%0.89381%0.814SS**  trans54115.5150.6-59.9-15.2000122.3
967G27.8Very low27.7Very low73 Ų73150.4 Ų150.475%0.75382%0.82SS**  trans168.2109.1161.100000111.3E969G967-E969 PolarHBondContact O-N 2.82Å
968E28.6Very low27.8Very low201 Ų201149.2 Ų149.294%0.93982%0.816SS**  trans-53.3112.1178.5-63.2175.3140.100112.8
969E25.1Very low28.1Very low194 Ų194149.4 Ų149.491%0.90782%0.817SS**  trans-91.1109.4162.6-86.2-172.7160.600110.1G967G967-E969 PolarHBondContact O-N 2.82Å
970K28.1Very low28.3Very low195 Ų195146.2 Ų146.285%0.84882%0.816SS**  trans-65.4130.1159.7-79.5176175174.10109.5
971Q29.1Very low28.7Very low181 Ų181148.4 Ų148.485%0.84683%0.827SS**  trans-51.2141.8155.8-70177.8-19.700110.8
972P26.3Very low29.1Very low128 Ų128148.7 Ų148.783%0.83183%0.829SS**  trans-103.4110.7146.525.2-10.4000108.4
973G25.3Very low29.9Very low62 Ų62148.9 Ų148.964%0.63981%0.811SS**  trans-66.6162.6172.100000113.2V975G973-V975 PolarHBondContact O-N 3.36Å
974L32.9Very low30.7Very low177 Ų177150.1 Ų150.193%0.92781%0.807SS**  trans-32.5115.1154.7-76.6140.6000113.1
975V25.6Very low31.4Very low126 Ų126150.6 Ų150.676%0.76480%0.801SS**  trans-153.2122.7149.6177.80000110.7G973G973-V975 PolarHBondContact O-N 3.36Å
976M26.6Very low32.6Very low147 Ų147149 Ų14972%0.72479%0.787SS**  trans39119.5148.9-63.8163.571.300121.5
977E26.7Very low33.6Very low208 Ų208146.8 Ų146.897%0.97277%0.774SS**  -119.984.9126.9-96.1-176.8162.800109
978R31.5Very low34.7Very low220 Ų220149.4 Ų149.483%0.8377%0.765SS**  trans-128.6118.9157.1-89.1-174.1177.5177.20.1105.4
979A32.6Very low35.7Very low87 Ų87146.1 Ų146.172%0.71975%0.75SS**  trans150.3114.1147.700000107.3
980L31.6Very low37.1Very low159 Ų159141.2 Ų141.283%0.83273%0.729SS**SBendtrans164.991.3142.4-87.8167.4000104.7
981L35Very low37.8Very low183 Ų183137.4 Ų137.496%0.95871%0.714SS**SBendtrans166.942.3153.3-86.2171.9000109.4
982S38.4Very low38.6Very low117 Ų117132.3 Ų132.382%0.81870%0.698SS**  trans-145.337.6176.966.20000111.4
983D42.6Very low39.6Very low85 Ų85131.4 Ų131.446%0.45569%0.69SS.*  trans-123.6109.1174.2-160.1-18.4000109.2R985 V986D983-R985 PolarHBondContact O-N 2.94Å; D983-R985 VanDerWaalsContact O-N 3.12Å; D983-R985 WeakPolarHBondContact OD1-CB 3.28Å; D983-R985 WeakPolarHBondContact OD1-CG 3.49Å; D983-R985 PolarHBondContact OD1-N 2.74Å; D983-R985 VanDerWaalsContact OD1-N 3.1Å; D983-V986 HydrophobicContact CB-CG2 4.06Å; D983-V986 PolarHBondContact O-N 3.4Å; D983-V986 VanDerWaalsContact O-N 3.08Å
984E45Very low40.4Very low159 Ų159135.1 Ų135.174%0.74370%0.695SS**Hα-helixtrans-58.4-19.6175.5-75.1-169.8149.700112.3K988E984-K988 PolarHBondContact O-N 2.81Å; E984-K988 VanDerWaalsContact O-N 3.15Å
985R45Very low41Very low197 Ų197133.9 Ų133.974%0.74368%0.684SS**Hα-helixtrans-69.5-36.6175-64.7-178-179.5-161.51112.5D983 K988 E989D983-R985 PolarHBondContact O-N 2.94Å; D983-R985 VanDerWaalsContact O-N 3.12Å; D983-R985 WeakPolarHBondContact OD1-CB 3.28Å; D983-R985 WeakPolarHBondContact OD1-CG 3.49Å; D983-R985 PolarHBondContact OD1-N 2.74Å; D983-R985 VanDerWaalsContact OD1-N 3.1Å; R985-K988 PolarHBondContact O-N 3.06Å; R985-E989 WeakPolarHBondContact O-CB 3.36Å; R985-E989 PolarHBondContact O-N 2.86Å
986V53.4Low41.5Very low64 Ų64130.8 Ų130.839%0.38868%0.678SS.*Hα-helixtrans-71.2-36.2180177.50000110.8D983 E989 I990D983-V986 HydrophobicContact CB-CG2 4.06Å; D983-V986 PolarHBondContact O-N 3.4Å; D983-V986 VanDerWaalsContact O-N 3.08Å; V986-E989 PolarHBondContact O-N 3.41Å; V986-I990 HydrophobicContact CG1-CD1 4.03Å; V986-I990 WeakPolarHBondContact O-CD1 3.12Å; V986-I990 VanDerWaalsContact O-CG1 3.24Å; V986-I990 WeakPolarHBondContact O-CG1 3.42Å; V986-I990 PolarHBondContact O-N 3.28Å
987L47.8Very low42Very low120 Ų120131.4 Ų131.463%0.62868%0.684SS**Hα-helixtrans-67.5-38.6173.2-76.2165.9000112.1Q991L987-Q991 WeakPolarHBondContact O-CB 3.42Å; L987-Q991 PolarHBondContact O-N 3.45Å; L987-Q991 VanDerWaalsContact O-N 3.09Å
988K51.3Low42.5Very low127 Ų127133.3 Ų133.355%0.55268%0.682SS**Hα-helixtrans-67.2-35.8173.2-78.7-174174.1-169.80113E984 R985 Q991 S992E984-K988 PolarHBondContact O-N 2.81Å; E984-K988 VanDerWaalsContact O-N 3.15Å; R985-K988 PolarHBondContact O-N 3.06Å; K988-Q991 PolarHBondContact O-N 3.05Å; K988-S992 PolarHBondContact O-N 2.98Å
989E50.2Low42.5Very low132 Ų132126.4 Ų126.462%0.61768%0.68SS**Hα-helixtrans-68.4-44.9179-161.1166.6-158.400110.8R985 V986 Q991 S992 T993R985-E989 WeakPolarHBondContact O-CB 3.36Å; R985-E989 PolarHBondContact O-N 2.86Å; V986-E989 PolarHBondContact O-N 3.41Å; E989-Q991 VanDerWaalsContact C-N 3.32Å; E989-Q991 PolarHBondContact O-N 2.85Å; E989-S992 PolarHBondContact O-N 3.15Å; E989-S992 PolarHBondContact O-OG 3.5Å; E989-T993 PolarHBondContact O-N 3.39Å; E989-T993 VanDerWaalsContact O-N 3.11Å; E989-T993 PolarHBondContact O-OG1 2.9Å
990I55.1Low42.4Very low91 Ų91127.7 Ų127.747%0.46768%0.683SS.*Hα-helixtrans-59.6-42.5174-68.2166.4000111.1V986 T993 L994V986-I990 HydrophobicContact CG1-CD1 4.03Å; V986-I990 WeakPolarHBondContact O-CD1 3.12Å; V986-I990 VanDerWaalsContact O-CG1 3.24Å; V986-I990 WeakPolarHBondContact O-CG1 3.42Å; V986-I990 PolarHBondContact O-N 3.28Å; I990-T993 WeakPolarHBondContact CA-OG1 3.5Å; I990-T993 PolarHBondContact O-N 3.46Å; I990-T993 PolarHBondContact O-OG1 3.45Å; I990-L994 HydrophobicContact CG2-CD1 4.09Å; I990-L994 WeakPolarHBondContact O-CG 3.48Å; I990-L994 PolarHBondContact O-N 3.35Å
991Q42.6Very low42.2Very low116 Ų116128.6 Ų128.654%0.54269%0.688SS.*Hα-helixtrans-69.1-33.9179.4-155.3166.96.500112.5L987 K988 E989 L994 E995L987-Q991 WeakPolarHBondContact O-CB 3.42Å; L987-Q991 PolarHBondContact O-N 3.45Å; L987-Q991 VanDerWaalsContact O-N 3.09Å; K988-Q991 PolarHBondContact O-N 3.05Å; E989-Q991 VanDerWaalsContact C-N 3.32Å; E989-Q991 PolarHBondContact O-N 2.85Å; Q991-L994 PolarHBondContact O-N 3.34Å; Q991-E995 PolarHBondContact O-N 2.81Å
992S44.5Very low41.9Very low73 Ų73126.8 Ų126.851%0.5168%0.679SS.*Hα-helixtrans-71.1-34.6175.785.90000113.4K988 E989 L994 E995 G996K988-S992 PolarHBondContact O-N 2.98Å; E989-S992 PolarHBondContact O-N 3.15Å; E989-S992 PolarHBondContact O-OG 3.5Å; S992-L994 VanDerWaalsContact C-N 3.28Å; S992-L994 PolarHBondContact O-N 2.91Å; S992-E995 PolarHBondContact O-N 2.86Å; S992-G996 PolarHBondContact O-N 2.96Å
993T47.5Very low41.3Very low109 Ų109132 Ų13267%0.66968%0.682SS**Hα-helixtrans-69.2-24.9174.217.40000113.2E989 I990E989-T993 PolarHBondContact O-N 3.39Å; E989-T993 VanDerWaalsContact O-N 3.11Å; E989-T993 PolarHBondContact O-OG1 2.9Å; I990-T993 WeakPolarHBondContact CA-OG1 3.5Å; I990-T993 PolarHBondContact O-N 3.46Å; I990-T993 PolarHBondContact O-OG1 3.45Å
994L43.3Very low40.6Very low140 Ų140135.7 Ų135.773%0.73370%0.695SS**Hα-helixtrans-87.9-19.3-179.8-72.8165.5000113.2I990 Q991 S992I990-L994 HydrophobicContact CG2-CD1 4.09Å; I990-L994 WeakPolarHBondContact O-CG 3.48Å; I990-L994 PolarHBondContact O-N 3.35Å; Q991-L994 PolarHBondContact O-N 3.34Å; S992-L994 VanDerWaalsContact C-N 3.28Å; S992-L994 PolarHBondContact O-N 2.91Å
995E44Very low39.9Very low151 Ų151132.7 Ų132.771%0.70669%0.692SS**Hα-helixtrans-97.2-8.8178.4-69.2-177.1174.300113.7Q991 S992 D997Q991-E995 PolarHBondContact O-N 2.81Å; S992-E995 PolarHBondContact O-N 2.86Å; E995-D997 PolarHBondContact O-N 3.42Å
996G36.5Very low39.1Very low61 Ų61132.8 Ų132.863%0.62970%0.701SS**SBendtrans-77.3-10.7-174.900000117.2S992S992-G996 PolarHBondContact O-N 2.96Å
997D37.8Very low37.9Very low160 Ų160141.5 Ų141.586%0.85673%0.727SS**  trans-113.456.7-169.8-1248.6000113.2E995E995-D997 PolarHBondContact O-N 3.42Å
998R38Very low36.9Very low248 Ų248140.4 Ų140.494%0.93674%0.735SS**  trans-143.991.8162-79.1-166.1174.7-164.8-1111.2
999G29.8Very low35.8Very low75 Ų75138.8 Ų138.877%0.77375%0.745SS**  trans176.784.1168.500000117.2
1000S31.3Very low34.7Very low114 Ų114142 Ų14280%0.79776%0.763SS**  trans52.9100.4139.4168.30000119.2
1001L26.9Very low33.3Very low178 Ų178140.9 Ų140.993%0.93277%0.773SS**  trans-126.2111.7148-93.4156.4000109.7
1002N29.1Very low32.6Very low145 Ų145141.8 Ų141.878%0.77579%0.791SS**  trans-103.4119.8179.2-150.313.1000107.1
1003W26Very low31.8Very low228 Ų228144 Ų14486%0.86481%0.806SS**  trans-151.4153.6158.9-96.396.4000112
1004H27.9Very low31.1Very low161 Ų161146.6 Ų146.675%0.74582%0.816SS**  trans-72166.8-149.1-77.1-78.8000119.2
1005S29.4Very low30.4Very low97 Ų97145.5 Ų145.568%0.67882%0.82SS**  trans-52.1144.7174.861.80000116.3
1006H28.4Very low30Very low198 Ų198146.2 Ų146.292%0.91783%0.828SS**  trans-150.4137138.5-99.6-71.6000111.8
1007R29Very low29.7Very low248 Ų248147.2 Ų147.294%0.93684%0.839SS**  trans-73143.2174.9-84.8172.8160.3174-5.6112.7
1008A26.9Very low29.5Very low96 Ų96143.6 Ų143.679%0.79384%0.839SS**  trans179109.6136.300000107.7
1009A28.6Very low29.4Very low94 Ų94136.5 Ų136.578%0.77783%0.833SS**  79.811576.600000116
1010M27.1Very low29.6Very low199 Ų199146.2 Ų146.298%0.9886%0.858SS**  trans70.1135.2156.2-60-169.317400119.5
1011G25.9Very low29.5Very low67 Ų67147.8 Ų147.869%0.69186%0.862SS**  cis177.4174.53.100000113.3
1012C27.3Very low29.6Very low136 Ų136146.2 Ų146.292%0.91986%0.858SS**  trans62.4138.7160.1-71.20000118.8
1013S27.7Very low29.6Very low118 Ų118146.3 Ų146.383%0.82586%0.862SS**  cis-161.4155.919.451.20000111.7
1014L32.1Very low29.8Very low165 Ų165141.5 Ų141.586%0.86486%0.862SS**  trans-84.6152.2173.5-72.6145000111.3
1015S29.6Very low30Very low117 Ų117140.3 Ų140.382%0.81887%0.87SS**  trans-159.1114.9132.264.60000112.2
1016N35.2Very low30Very low166 Ų166143.1 Ų143.189%0.88888%0.882SS**  trans-71.1153.1156.7-84.6-19.9000110.1
1017G30.6Very low30.1Very low82 Ų82139.2 Ų139.285%0.84588%0.88SS**  trans-17589163.600000111.1
1018G32.2Very low30.2Very low84 Ų84130.8 Ų130.887%0.86688%0.876SS**  trans-88.1147.9163.800000110.5
1019A35.6Very low30.5Very low99 Ų99133.8 Ų133.882%0.81888%0.883SS**  trans-148.8124.5161.700000108.9
1020E34Very low30.7Very low278 Ų278137.4 Ų137.4100%1.29989%0.892SS**  trans69.80169.1-60.9-169.7163.400120.6

Retrieved 1,020 of 1,020 residues in 1214 ms (Link to these results)

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