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DNA repair protein XRCC1

Scaffold protein involved in DNA single-strand break repair by mediating the assembly of DNA break repair protein complexes. Negatively regulates ADP-ribosyltransferase activity of PARP1 during base-excision repair in order to prevent excessive PARP1 activity. Recognizes and binds poly-ADP-ribose chains: specifically binds auto-poly-ADP-ribosylated PARP1, limiting its activity.

AlphaFold DB , UniProt , Accession A0A087XGB7, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 627 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
1M71.6Confident88.3Confident111 Ų11165.3 Ų65.355%0.54734%0.341SS..  0155.40-70.6156.165.100107.3H56 S57 H149 S150M1-H56 HydrophobicContact CE-CB 3.64Å; M1-H56 WeakPolarHBondContact CE-CD2 3.25Å; M1-S57 WeakPolarHBondContact CE-OG 3.48Å; M1-H149 HydrophobicContact CB-CB 3.97Å; M1-H149 HydrophobicContact CE-CB 3.69Å; M1-S150 VanDerWaalsContact CE-O 3.23Å; M1-S150 WeakPolarHBondContact CE-O 3.47Å
2P85.2Confident88.5Confident52 Ų5262.8 Ų62.834%0.33833%0.332SS..PPolyproline II helixtrans-67.1139.9172.7-1026.3000109.3H149 S150P2-H149 WeakPolarHBondContact O-CA 3.4Å; P2-H149 WeakPolarHBondContact O-CB 3.25Å; P2-S150 PolarHBondContact O-N 3.38Å; P2-S150 VanDerWaalsContact O-N 3.1Å
3E88.9Confident88.6Confident95 Ų9562.8 Ų62.844%0.44434%0.341SS..BIsolated β-bridgetrans-88.6125.1171.3-175.4176.2151.600108.3P5 K147 F148E3-P5 WeakPolarHBondContact O-CD 3.43Å; E3-K147 IonicContact OE1-NZ 2.6Å; E3-K147 PolarHBondContact OE1-NZ 3.16Å; E3-K147 IonicContact OE2-NZ 2.66Å; E3-K147 PolarHBondContact OE2-NZ 3.19Å; E3-F148 CarbonylContact C-O 3.46Å; E3-F148 WeakPolarHBondContact CA-O 3.47Å
4I91.6Very high88.5Confident3 Ų361 Ų612%0.01533%0.333CS..PPolyproline II helixtrans-76.4116.7-176.3-50.9178.1000108.6F49 E53 V55 F148I4-F49 HydrophobicContact CB-CD1 4.46Å; I4-F49 HydrophobicContact CG2-CB 4.27Å; I4-F49 HydrophobicContact CG2-CD1 3.65Å; I4-F49 HydrophobicContact CG2-CE1 4.18Å; I4-F49 HydrophobicContact CG2-CG 4.02Å; I4-E53 HydrophobicContact CD1-CB 4.06Å; I4-E53 HydrophobicContact CG2-CB 4.16Å; I4-V55 HydrophobicContact CD1-CG2 4.12Å; I4-F148 HydrophobicContact CB-CB 4.12Å; I4-F148 HydrophobicContact CD1-CB 4.1Å; I4-F148 HydrophobicContact CG1-CB 4.31Å; I4-F148 PolarHBondContact N-O 2.73Å
5P91Very high88.5Confident52 Ų5260.6 Ų60.634%0.33833%0.328SS..PPolyproline II helixtrans-71.6135.8-175.526.4-32.5000112.6E3 E50E3-P5 WeakPolarHBondContact O-CD 3.43Å; P5-E50 HydrophobicContact CB-CB 4.34Å; P5-E50 HydrophobicContact CG-CB 3.75Å; P5-E50 PolarHBondContact O-N 2.85Å
6L91.6Very high88.6Confident34 Ų3459.3 Ų59.318%0.17832%0.321CS..EExtended strand (participates in β ladder)trans-91125.3175.2-64.1167.3000109.9L25 L47 F49 V146 F148L6-L25 HydrophobicContact CB-CD2 3.83Å; L6-L47 HydrophobicContact CD1-CD1 4.07Å; L6-L47 HydrophobicContact CD2-CB 4.01Å; L6-L47 HydrophobicContact CD2-CD1 4.07Å; L6-F49 HydrophobicContact CD2-CD1 3.76Å; L6-F49 HydrophobicContact CD2-CE1 3.81Å; L6-V146 HydrophobicContact CD1-CG1 4.31Å; L6-F148 HydrophobicContact CD2-CD2 4.17Å; L6-F148 HydrophobicContact CD2-CE2 4.15Å
7K89.9Confident88.6Confident136 Ų13660.9 Ų60.959%0.59134%0.338SS*.EExtended strand (participates in β ladder)trans-86.9-49.2-172.3-175174.6-178.1172.30113.1Q48K7-Q48 WeakPolarHBondContact CB-O 3.42Å; K7-Q48 PolarHBondContact N-O 2.99Å
8H90.4Very high88.5Confident82 Ų8263.2 Ų63.238%0.3835%0.354SS..EExtended strand (participates in β ladder)trans-165162.8176.764.7-58.8000111.9Q48H8-Q48 PolarHBondContact O-N 3.15Å
9V92.2Very high88.5Confident25 Ų2562.9 Ų62.915%0.15235%0.349CS..EExtended strand (participates in β ladder)trans-77130.9164.4-177.50000108.3S11 C12 A21 N22 L25 V45 L47V9-S11 WeakPolarHBondContact CG1-O 3.03Å; V9-C12 HydrophobicContact CG1-CB 4.43Å; V9-A21 HydrophobicContact CG1-CB 4.04Å; V9-A21 HydrophobicContact CG2-CB 3.97Å; V9-N22 VanDerWaalsContact CG2-OD1 3.22Å; V9-N22 WeakPolarHBondContact CG2-OD1 3.05Å; V9-L25 HydrophobicContact CG2-CD1 4.26Å; V9-L25 HydrophobicContact CG2-CD2 4.38Å; V9-L25 HydrophobicContact CG2-CG 4.29Å; V9-V45 HydrophobicContact CG1-CG2 3.87Å; V9-L47 HydrophobicContact CB-CD2 4.31Å; V9-L47 HydrophobicContact CG2-CD2 3.69Å
10I89.5Confident88.7Confident67 Ų6764 Ų6434%0.34435%0.35SS..EExtended strand (participates in β ladder)trans-91.4-46.3176.1-58.9156.1000110.1I46 Q48 R126I10-I46 HydrophobicContact CB-CB 4.47Å; I10-I46 HydrophobicContact CB-CG2 4.46Å; I10-I46 HydrophobicContact CD1-CG2 3.9Å; I10-I46 PolarHBondContact N-O 3.36Å; I10-Q48 HydrophobicContact CD1-CB 3.76Å; I10-Q48 HydrophobicContact CD1-CG 4.46Å; I10-Q48 HydrophobicContact CG1-CB 3.95Å; I10-R126 HydrophobicContact CD1-CG 3.55Å; I10-R126 VanDerWaalsContact CD1-NE 3.33Å
11S89Confident88.7Confident61 Ų6161 Ų6143%0.42733%0.334SS..EExtended strand (participates in β ladder)trans-149.9150-176.6-175.80000109.9V9 I46V9-S11 WeakPolarHBondContact CG1-O 3.03Å; S11-I46 PolarHBondContact N-O 2.82Å; S11-I46 PolarHBondContact O-N 3.03Å
12C91.3Very high89.6Confident35 Ų3560 Ų6024%0.23633%0.331CS..EExtended strand (participates in β ladder)trans-144.8131.5173.1-176.20000107.3V9 T14 A21 W33 S44 V45V9-C12 HydrophobicContact CG1-CB 4.43Å; C12-T14 VanDerWaalsContact C-N 3.34Å; C12-T14 PolarHBondContact SG-O 3.27Å; C12-A21 HydrophobicContact CB-CB 3.95Å; C12-W33 PolarHBondContact SG-NE1 3.2Å; C12-S44 WeakPolarHBondContact CA-O 3.21Å; C12-V45 HydrophobicContact CB-CG2 4.46Å
13S89.5Confident89.8Confident64 Ų6458.5 Ų58.545%0.44832%0.32SS..SBendtrans-65.5-41.917958.90000111.5T43 S44S13-T43 WeakPolarHBondContact OG-CA 3.39Å; S13-T43 PolarHBondContact OG-OG1 3.48Å; S13-T43 VanDerWaalsContact OG-OG1 3.11Å; S13-S44 PolarHBondContact N-O 3.49Å; S13-S44 PolarHBondContact OG-N 3.23Å; S13-S44 PolarHBondContact OG-O 3.46Å
14T87.4Confident89.8Confident37 Ų3754.3 Ų54.323%0.22730%0.3CS..  trans-156130.2-172.347.40000110.4C12 W33 E40 T43C12-T14 VanDerWaalsContact C-N 3.34Å; C12-T14 PolarHBondContact SG-O 3.27Å; T14-W33 PolarHBondContact O-NE1 3.09Å; T14-W33 VanDerWaalsContact O-NE1 3.15Å; T14-E40 WeakPolarHBondContact CB-OE2 3.49Å; T14-E40 VanDerWaalsContact CG2-OE2 3.31Å; T14-E40 WeakPolarHBondContact CG2-OE2 3.34Å; T14-E40 PolarHBondContact OG1-OE2 3.04Å; T14-T43 WeakPolarHBondContact OG1-CB 3.47Å; T14-T43 PolarHBondContact OG1-OG1 3.43Å
15E89Confident89.6Confident55 Ų5556.8 Ų56.826%0.25731%0.314SS..  trans-133.7147171.764.4164.6-148.500112.3K20 A21 K34 S36E15-K20 WeakPolarHBondContact OE1-CG 3.31Å; E15-K20 IonicContact OE1-NZ 3.04Å; E15-K20 PolarHBondContact OE1-NZ 3.24Å; E15-K20 VanDerWaalsContact OE2-CA 3.3Å; E15-K20 WeakPolarHBondContact OE2-CA 3.48Å; E15-K20 VanDerWaalsContact OE2-CB 3.32Å; E15-K20 WeakPolarHBondContact OE2-CB 3.48Å; E15-A21 PolarHBondContact OE2-N 2.87Å; E15-K34 WeakPolarHBondContact CA-O 3.4Å; E15-S36 WeakPolarHBondContact O-CB 3.32Å; E15-S36 PolarHBondContact O-OG 3.47Å
16D89.9Confident89Confident39 Ų3956.7 Ų56.721%0.20931%0.314CS..  trans-73.9151.8166165.252.5000111.5T18 H19 K20 K34D16-T18 PolarHBondContact O-N 3.44Å; D16-T18 WeakPolarHBondContact OD2-CA 3.28Å; D16-T18 WeakPolarHBondContact OD2-CB 3.41Å; D16-T18 PolarHBondContact OD2-N 3.24Å; D16-H19 HydrophobicContact CB-CB 4.17Å; D16-H19 IonicContact OD2-CD2 3.61Å; D16-H19 PolarHBondContact OD2-CD2 3.46Å; D16-H19 IonicContact OD2-CG 3.01Å; D16-H19 PolarHBondContact OD2-N 2.87Å; D16-K20 WeakPolarHBondContact O-CG 3.15Å; D16-K34 PolarHBondContact N-O 2.93Å
17S87.5Confident87.8Confident88 Ų8859.5 Ų59.562%0.61534%0.336SS*.SBendtrans-43.7-38.9170.163.70000115.2K20S17-K20 VanDerWaalsContact O-CE 3.31Å; S17-K20 WeakPolarHBondContact O-CE 3.32Å
18T87.5Confident86.9Confident102 Ų10256 Ų5663%0.62632%0.324SS*.SBendtrans-109.8-43.8-173.1-56.50000110.8D16 K20 N23D16-T18 PolarHBondContact O-N 3.44Å; D16-T18 WeakPolarHBondContact OD2-CA 3.28Å; D16-T18 WeakPolarHBondContact OD2-CB 3.41Å; D16-T18 PolarHBondContact OD2-N 3.24Å; T18-K20 VanDerWaalsContact C-N 3.3Å; T18-K20 PolarHBondContact O-N 2.8Å; T18-N23 PolarHBondContact O-ND2 3.29Å
19H88.5Confident85.7Confident57 Ų5757 Ų5726%0.26434%0.336SS..SBendtrans-90.658.8177.7-62.7-67.2000112.3D16 K32 W33 K34D16-H19 HydrophobicContact CB-CB 4.17Å; D16-H19 IonicContact OD2-CD2 3.61Å; D16-H19 PolarHBondContact OD2-CD2 3.46Å; D16-H19 IonicContact OD2-CG 3.01Å; D16-H19 PolarHBondContact OD2-N 2.87Å; H19-K32 CarbonylContact C-O 3.57Å; H19-K32 VanDerWaalsContact CA-O 3.26Å; H19-K32 WeakPolarHBondContact CA-O 3.42Å; H19-K32 WeakPolarHBondContact CB-O 3.21Å; H19-W33 WeakPolarHBondContact O-CA 3.4Å; H19-K34 HydrophobicContact CB-CB 3.87Å; H19-K34 HydrophobicContact CB-CD 4.22Å; H19-K34 HydrophobicContact CB-CG 3.75Å; H19-K34 PolarHBondContact O-N 2.8Å
20K91.4Very high84.8Confident85 Ų8563.1 Ų63.137%0.3736%0.358SS..  trans-66.1153.8179.2-67.1-177.6165.5-81.30113.6E15 D16 S17 T18 N22 N23E15-K20 WeakPolarHBondContact OE1-CG 3.31Å; E15-K20 IonicContact OE1-NZ 3.04Å; E15-K20 PolarHBondContact OE1-NZ 3.24Å; E15-K20 VanDerWaalsContact OE2-CA 3.3Å; E15-K20 WeakPolarHBondContact OE2-CA 3.48Å; E15-K20 VanDerWaalsContact OE2-CB 3.32Å; E15-K20 WeakPolarHBondContact OE2-CB 3.48Å; D16-K20 WeakPolarHBondContact O-CG 3.15Å; S17-K20 VanDerWaalsContact O-CE 3.31Å; S17-K20 WeakPolarHBondContact O-CE 3.32Å; T18-K20 VanDerWaalsContact C-N 3.3Å; T18-K20 PolarHBondContact O-N 2.8Å; K20-N22 VanDerWaalsContact C-N 3.26Å; K20-N22 PolarHBondContact O-N 2.7Å; K20-N23 PolarHBondContact N-ND2 3.34Å; K20-N23 VanDerWaalsContact O-CB 3.28Å; K20-N23 WeakPolarHBondContact O-CB 3.39Å; K20-N23 PolarHBondContact O-N 2.82Å; K20-N23 VanDerWaalsContact O-N 3.12Å; K20-N23 PolarHBondContact O-ND2 3.06Å
21A90Very high84.5Confident1 Ų164.7 Ų64.71%0.00836%0.359CS..G310 helixtrans-59.9-35.4177.500000112.7V9 C12 E15 N23 L24 W33 V45V9-A21 HydrophobicContact CG1-CB 4.04Å; V9-A21 HydrophobicContact CG2-CB 3.97Å; C12-A21 HydrophobicContact CB-CB 3.95Å; E15-A21 PolarHBondContact OE2-N 2.87Å; A21-N23 PolarHBondContact O-N 3.19Å; A21-L24 WeakPolarHBondContact O-CB 3.36Å; A21-L24 PolarHBondContact O-N 3.18Å; A21-W33 HydrophobicContact CB-CG 4.43Å; A21-V45 HydrophobicContact CB-CG2 3.91Å
22N90.1Very high84.6Confident89 Ų8963.5 Ų63.548%0.47635%0.347SS..G310 helixtrans-58.7-18.2177.2-76.7-26.1000114.1V9 K20 L24 L25V9-N22 VanDerWaalsContact CG2-OD1 3.22Å; V9-N22 WeakPolarHBondContact CG2-OD1 3.05Å; K20-N22 VanDerWaalsContact C-N 3.26Å; K20-N22 PolarHBondContact O-N 2.7Å; N22-L24 PolarHBondContact O-N 3.11Å; N22-L25 HydrophobicContact CB-CD1 4.4Å; N22-L25 WeakPolarHBondContact O-CB 3.34Å; N22-L25 PolarHBondContact O-N 3.4Å
23N90.4Very high84.8Confident21 Ų2161.9 Ų61.911%0.11234%0.335CS..G310 helixtrans-61.2-29173.2-76.7-35.1000112.5T18 K20 A21 L25 S26 R31 K32T18-N23 PolarHBondContact O-ND2 3.29Å; K20-N23 PolarHBondContact N-ND2 3.34Å; K20-N23 VanDerWaalsContact O-CB 3.28Å; K20-N23 WeakPolarHBondContact O-CB 3.39Å; K20-N23 PolarHBondContact O-N 2.82Å; K20-N23 VanDerWaalsContact O-N 3.12Å; K20-N23 PolarHBondContact O-ND2 3.06Å; A21-N23 PolarHBondContact O-N 3.19Å; N23-L25 PolarHBondContact O-N 3.4Å; N23-S26 PolarHBondContact O-N 2.89Å; N23-R31 HydrophobicContact CB-CB 3.85Å; N23-R31 PolarHBondContact OD1-NH1 3.33Å; N23-K32 PolarHBondContact ND2-O 3.27Å
24L88.5Confident84.9Confident7 Ų760.5 Ų60.54%0.03732%0.321CS..G310 helixtrans-70.4-15.9179.6-59.7175.6000113.9A21 N22 S26 W33 V45 L143A21-L24 WeakPolarHBondContact O-CB 3.36Å; A21-L24 PolarHBondContact O-N 3.18Å; N22-L24 PolarHBondContact O-N 3.11Å; L24-S26 VanDerWaalsContact C-N 3.27Å; L24-W33 HydrophobicContact CD1-CB 3.92Å; L24-W33 HydrophobicContact CD1-CD2 4.19Å; L24-W33 HydrophobicContact CD1-CE3 3.83Å; L24-W33 HydrophobicContact CD1-CG 4.28Å; L24-W33 HydrophobicContact CD2-CB 4.07Å; L24-W33 HydrophobicContact CG-CB 3.83Å; L24-V45 HydrophobicContact CD1-CG1 3.98Å; L24-L143 HydrophobicContact CD1-CD1 4.21Å; L24-L143 HydrophobicContact CD2-CB 3.9Å
25L87.1Confident85.1Confident56 Ų5658.8 Ų58.829%0.29331%0.311SS..G310 helixtrans-77.3-16.7174.5-53.1173.6000112.1L6 V9 N22 N23 L47L6-L25 HydrophobicContact CB-CD2 3.83Å; V9-L25 HydrophobicContact CG2-CD1 4.26Å; V9-L25 HydrophobicContact CG2-CD2 4.38Å; V9-L25 HydrophobicContact CG2-CG 4.29Å; N22-L25 HydrophobicContact CB-CD1 4.4Å; N22-L25 WeakPolarHBondContact O-CB 3.34Å; N22-L25 PolarHBondContact O-N 3.4Å; N23-L25 PolarHBondContact O-N 3.4Å; L25-L47 HydrophobicContact CD2-CD2 4.37Å
26S77.5Confident85.2Confident49 Ų4959.1 Ų59.134%0.34332%0.32SS..SBendtrans-95.4133.8178.4-55.50000109.6N23 L24 D28N23-S26 PolarHBondContact O-N 2.89Å; L24-S26 VanDerWaalsContact C-N 3.27Å; S26-D28 PolarHBondContact O-N 3.09Å
27S66.8Low85Confident93 Ų9364.3 Ų64.365%0.6534%0.34SS*.  trans-71.815.1173.5520000114.2T29S27-T29 PolarHBondContact O-N 3.46Å
28D71Confident85Confident63 Ų6363.8 Ų63.834%0.33734%0.335SS..  trans-86.897.9-173-91.7-19.7000111.4S26 Y30 R31S26-D28 PolarHBondContact O-N 3.09Å; D28-Y30 HydrophobicContact CB-CD1 3.93Å; D28-Y30 HydrophobicContact CB-CE1 3.43Å; D28-Y30 VanDerWaalsContact CB-CE1 3.43Å; D28-Y30 PolarHBondContact O-N 2.86Å; D28-Y30 WeakPolarHBondContact OD1-CE1 3.27Å; D28-Y30 WeakPolarHBondContact OD2-CE1 3.49Å; D28-Y30 VanDerWaalsContact OD2-CZ 3.26Å; D28-Y30 PolarHBondContact OD2-OH 3.39Å; D28-R31 HydrophobicContact CB-CB 4.47Å; D28-R31 HydrophobicContact CB-CG 4.02Å; D28-R31 PolarHBondContact O-N 2.81Å; D28-R31 IonicContact OD2-NE 3.69Å
29T65.5Low84.8Confident103 Ų10360.1 Ų60.163%0.63232%0.317SS*.THydrogen-bonded Turntrans-57.2-10.4-175.7-29.30000115.8S27 F145S27-T29 PolarHBondContact O-N 3.46Å; T29-F145 HydrophobicContact CG2-CD1 4.22Å; T29-F145 HydrophobicContact CG2-CE1 4.33Å
30Y72.9Confident84.8Confident154 Ų15459 Ų5960%0.60431%0.312SS*.THydrogen-bonded Turntrans-90.9-16.617667.4-90.5000113.4D28D28-Y30 HydrophobicContact CB-CD1 3.93Å; D28-Y30 HydrophobicContact CB-CE1 3.43Å; D28-Y30 VanDerWaalsContact CB-CE1 3.43Å; D28-Y30 PolarHBondContact O-N 2.86Å; D28-Y30 WeakPolarHBondContact OD1-CE1 3.27Å; D28-Y30 WeakPolarHBondContact OD2-CE1 3.49Å; D28-Y30 VanDerWaalsContact OD2-CZ 3.26Å; D28-Y30 PolarHBondContact OD2-OH 3.39Å
31R84.3Confident84.7Confident100 Ų10064.1 Ų64.138%0.37733%0.334SS..  trans-88.9150.1172.9-60-177.8174.2-92.8-5.4109.3N23 D28 A144N23-R31 HydrophobicContact CB-CB 3.85Å; N23-R31 PolarHBondContact OD1-NH1 3.33Å; D28-R31 HydrophobicContact CB-CB 4.47Å; D28-R31 HydrophobicContact CB-CG 4.02Å; D28-R31 PolarHBondContact O-N 2.81Å; D28-R31 IonicContact OD2-NE 3.69Å; R31-A144 VanDerWaalsContact O-O 3.06Å
32K91.1Very high84.7Confident36 Ų3669.8 Ų69.816%0.15736%0.361CS..  trans-151156.7-175.8-50.5-168-176.4-179.20111.1H19 N23 E63 A144H19-K32 CarbonylContact C-O 3.57Å; H19-K32 VanDerWaalsContact CA-O 3.26Å; H19-K32 WeakPolarHBondContact CA-O 3.42Å; H19-K32 WeakPolarHBondContact CB-O 3.21Å; N23-K32 PolarHBondContact ND2-O 3.27Å; K32-E63 HydrophobicContact CD-CB 4.35Å; K32-E63 HydrophobicContact CD-CG 3.83Å; K32-E63 VanDerWaalsContact CD-OE1 3.25Å; K32-E63 WeakPolarHBondContact CD-OE1 3.4Å; K32-E63 WeakPolarHBondContact CD-OE2 3.36Å; K32-E63 WeakPolarHBondContact CE-OE2 3.31Å; K32-E63 IonicContact NZ-OE1 3.45Å; K32-E63 PolarHBondContact NZ-OE1 3.3Å; K32-E63 IonicContact NZ-OE2 3.82Å; K32-E63 PolarHBondContact NZ-OE2 2.96Å; K32-A144 HydrophobicContact CD-CB 4.08Å; K32-A144 HydrophobicContact CG-CB 4.16Å
33W94.1Very high84.9Confident0 Ų065.6 Ų65.60%034%0.338CS..EExtended strand (participates in β ladder)trans-105139.6167.6165.555.6000110.8C12 T14 H19 A21 L24 T43 V45 L143C12-W33 PolarHBondContact SG-NE1 3.2Å; T14-W33 PolarHBondContact O-NE1 3.09Å; T14-W33 VanDerWaalsContact O-NE1 3.15Å; H19-W33 WeakPolarHBondContact O-CA 3.4Å; A21-W33 HydrophobicContact CB-CG 4.43Å; L24-W33 HydrophobicContact CD1-CB 3.92Å; L24-W33 HydrophobicContact CD1-CD2 4.19Å; L24-W33 HydrophobicContact CD1-CE3 3.83Å; L24-W33 HydrophobicContact CD1-CG 4.28Å; L24-W33 HydrophobicContact CD2-CB 4.07Å; L24-W33 HydrophobicContact CG-CB 3.83Å; W33-T43 HydrophobicContact CH2-CG2 3.85Å; W33-T43 HydrophobicContact CZ2-CG2 3.97Å; W33-T43 VanDerWaalsContact CZ2-OG1 3.31Å; W33-T43 WeakPolarHBondContact CZ2-OG1 3.27Å; W33-V45 HydrophobicContact CE3-CB 4.46Å; W33-V45 HydrophobicContact CE3-CG1 3.97Å; W33-V45 HydrophobicContact CH2-CB 3.79Å; W33-V45 HydrophobicContact CH2-CG1 3.74Å; W33-V45 HydrophobicContact CZ2-CB 3.94Å; W33-V45 HydrophobicContact CZ2-CG1 4.33Å; W33-V45 HydrophobicContact CZ3-CB 4.07Å; W33-V45 HydrophobicContact CZ3-CG1 3.54Å; W33-L143 HydrophobicContact CE3-CB 4.1Å; W33-L143 HydrophobicContact CE3-CD1 3.9Å; W33-L143 HydrophobicContact CE3-CG 3.88Å; W33-L143 HydrophobicContact CZ3-CD1 3.83Å; W33-L143 HydrophobicContact CZ3-CG 3.97Å; W33-L143 PolarHBondContact N-O 3.19Å; W33-L143 PolarHBondContact O-N 2.77Å; W33-L143 VanDerWaalsContact O-O 3.14Å
34K92.6Very high85.1Confident35 Ų3565.8 Ų65.815%0.15234%0.341CS..EExtended strand (participates in β ladder)trans-137.5150.4172.3-58.8-173.2-169.4-141.90111.5E15 D16 H19 E63 Y141E15-K34 WeakPolarHBondContact CA-O 3.4Å; D16-K34 PolarHBondContact N-O 2.93Å; H19-K34 HydrophobicContact CB-CB 3.87Å; H19-K34 HydrophobicContact CB-CD 4.22Å; H19-K34 HydrophobicContact CB-CG 3.75Å; H19-K34 PolarHBondContact O-N 2.8Å; K34-E63 HydrophobicContact CD-CG 4.33Å; K34-E63 WeakPolarHBondContact CE-OE1 3.47Å; K34-E63 HydrophobicContact CG-CG 4.17Å; K34-E63 IonicContact NZ-OE1 2.81Å; K34-E63 PolarHBondContact NZ-OE1 3.23Å; K34-Y141 CarbonylContact C-O 3.59Å; K34-Y141 WeakPolarHBondContact CA-O 3.25Å
35A92Very high85.4Confident1 Ų165.5 Ų65.51%0.00834%0.34CS..  trans-45.7148.1161.300000112E40 T43 Y141A35-E40 WeakPolarHBondContact CB-OE2 3.5Å; A35-T43 HydrophobicContact CB-CG2 4.27Å; A35-Y141 WeakPolarHBondContact CB-O 3.45Å; A35-Y141 PolarHBondContact N-O 3.03Å
36S90Very high85.8Confident63 Ų6363.6 Ų63.644%0.44133%0.33SS..SBendtrans-73-35-174.9-154.90000112.1E15 E40E15-S36 WeakPolarHBondContact O-CB 3.32Å; E15-S36 PolarHBondContact O-OG 3.47Å; S36-E40 PolarHBondContact N-OE1 3.36Å
37K87.2Confident86.6Confident147 Ų14761.3 Ų61.364%0.63931%0.313SS*.SBendtrans-122.3142.7178.9-63.7171.8-176.7173.20110.5E40K37-E40 HydrophobicContact CB-CG 4.15Å; K37-E40 WeakPolarHBondContact CB-OE1 3.27Å; K37-E40 PolarHBondContact N-OE1 2.88Å; K37-E40 WeakPolarHBondContact O-CG 3.46Å
38P87.4Confident87.9Confident78 Ų7858 Ų5851%0.50629%0.288SS..THydrogen-bonded Turntrans-56.5138.8166.4-24.334.8000111.8E40 K137 I139 A140P38-E40 PolarHBondContact O-N 2.88Å; P38-K137 CarbonylContact C-O 3.58Å; P38-I139 WeakPolarHBondContact CA-O 3.34Å; P38-A140 HydrophobicContact CG-CB 4.45Å
39G83.2Confident88.9Confident25 Ų2555.2 Ų55.226%0.25827%0.273SS..THydrogen-bonded Turntrans75.416.3171.500000117.6K137 I139G39-K137 WeakPolarHBondContact CA-O 3.41Å; G39-K137 PolarHBondContact N-O 3.31Å; G39-I139 PolarHBondContact N-O 2.83Å; G39-I139 VanDerWaalsContact N-O 3.11Å
40E88.3Confident90.1Very high32 Ų3255 Ų5515%0.1527%0.265CS..  trans-53.1140.2163.3-69.9170.7-165.700110.3T14 A35 S36 K37 P38 Q42 Y141T14-E40 WeakPolarHBondContact CB-OE2 3.49Å; T14-E40 VanDerWaalsContact CG2-OE2 3.31Å; T14-E40 WeakPolarHBondContact CG2-OE2 3.34Å; T14-E40 PolarHBondContact OG1-OE2 3.04Å; A35-E40 WeakPolarHBondContact CB-OE2 3.5Å; S36-E40 PolarHBondContact N-OE1 3.36Å; K37-E40 HydrophobicContact CB-CG 4.15Å; K37-E40 WeakPolarHBondContact CB-OE1 3.27Å; K37-E40 PolarHBondContact N-OE1 2.88Å; K37-E40 WeakPolarHBondContact O-CG 3.46Å; P38-E40 PolarHBondContact O-N 2.88Å; E40-Q42 VanDerWaalsContact C-N 3.34Å; E40-Q42 PolarHBondContact O-N 2.97Å; E40-Y141 VanDerWaalsContact O-CE1 3.23Å; E40-Y141 WeakPolarHBondContact O-CE1 3.23Å; E40-Y141 PolarHBondContact O-OH 2.84Å
41K87.8Confident90.9Very high194 Ų19453.4 Ų53.484%0.84326%0.261SS*.SBendtrans-64.8-39.2-176.4-70.7-176.8178.1179.60112.8Y141K41-Y141 VanDerWaalsContact C-OH 3.29Å; K41-Y141 PolarHBondContact O-OH 3.19Å
42Q91.8Very high91.2Very high120 Ų12054.1 Ų54.156%0.56127%0.269SS*.EExtended strand (participates in β ladder)trans-154.3145.4-175.5-174.2-178.255.500107.4E40 V130 C131 Y141E40-Q42 VanDerWaalsContact C-N 3.34Å; E40-Q42 PolarHBondContact O-N 2.97Å; Q42-V130 HydrophobicContact CG-CG1 3.63Å; Q42-C131 CarbonylContact C-O 3.59Å; Q42-C131 WeakPolarHBondContact CA-O 3.09Å; Q42-Y141 WeakPolarHBondContact CA-OH 3.44Å; Q42-Y141 PolarHBondContact N-OH 3.38Å
43T93.9Very high91.2Very high1 Ų154.5 Ų54.51%0.00627%0.271CS..EExtended strand (participates in β ladder)trans-134.5146.9170-174.20000109.2S13 T14 W33 A35 C131 Y141S13-T43 WeakPolarHBondContact OG-CA 3.39Å; S13-T43 PolarHBondContact OG-OG1 3.48Å; S13-T43 VanDerWaalsContact OG-OG1 3.11Å; T14-T43 WeakPolarHBondContact OG1-CB 3.47Å; T14-T43 PolarHBondContact OG1-OG1 3.43Å; W33-T43 HydrophobicContact CH2-CG2 3.85Å; W33-T43 HydrophobicContact CZ2-CG2 3.97Å; W33-T43 VanDerWaalsContact CZ2-OG1 3.31Å; W33-T43 WeakPolarHBondContact CZ2-OG1 3.27Å; A35-T43 HydrophobicContact CB-CG2 4.27Å; T43-C131 HydrophobicContact CG2-CB 3.91Å; T43-C131 PolarHBondContact N-O 2.9Å; T43-C131 PolarHBondContact O-N 3.28Å; T43-Y141 HydrophobicContact CG2-CD2 4.27Å; T43-Y141 HydrophobicContact CG2-CE2 3.75Å
44S94.7Very high91.1Very high25 Ų2557.6 Ų57.618%0.17529%0.285CS..EExtended strand (participates in β ladder)trans-142.9144.5-176.664.60000112.9C12 S13 I129C12-S44 WeakPolarHBondContact CA-O 3.21Å; S13-S44 PolarHBondContact N-O 3.49Å; S13-S44 PolarHBondContact OG-N 3.23Å; S13-S44 PolarHBondContact OG-O 3.46Å; S44-I129 WeakPolarHBondContact CA-O 3.37Å
45V94.9Very high91.2Very high0 Ų056 Ų560%028%0.278CS..EExtended strand (participates in β ladder)trans-127.2137.9176.564.10000109.9V9 C12 A21 L24 W33 L47 K128 I129V9-V45 HydrophobicContact CG1-CG2 3.87Å; C12-V45 HydrophobicContact CB-CG2 4.46Å; A21-V45 HydrophobicContact CB-CG2 3.91Å; L24-V45 HydrophobicContact CD1-CG1 3.98Å; W33-V45 HydrophobicContact CE3-CB 4.46Å; W33-V45 HydrophobicContact CE3-CG1 3.97Å; W33-V45 HydrophobicContact CH2-CB 3.79Å; W33-V45 HydrophobicContact CH2-CG1 3.74Å; W33-V45 HydrophobicContact CZ2-CB 3.94Å; W33-V45 HydrophobicContact CZ2-CG1 4.33Å; W33-V45 HydrophobicContact CZ3-CB 4.07Å; W33-V45 HydrophobicContact CZ3-CG1 3.54Å; V45-L47 HydrophobicContact CG2-CD2 3.71Å; V45-L47 HydrophobicContact CG2-CG 4.33Å; V45-K128 CarbonylContact O-C 3.43Å; V45-K128 WeakPolarHBondContact O-CA 3.18Å; V45-I129 HydrophobicContact CG1-CB 4.12Å; V45-I129 HydrophobicContact CG1-CD1 4.43Å; V45-I129 PolarHBondContact N-O 3.16Å; V45-I129 PolarHBondContact O-N 3.46Å
46I94.4Very high91.2Very high17 Ų1758.7 Ų58.79%0.08729%0.291CS..EExtended strand (participates in β ladder)trans-113.6122.8176.3-47.1-175.6000108.5I10 S11 Y83 V127 K128I10-I46 HydrophobicContact CB-CB 4.47Å; I10-I46 HydrophobicContact CB-CG2 4.46Å; I10-I46 HydrophobicContact CD1-CG2 3.9Å; I10-I46 PolarHBondContact N-O 3.36Å; S11-I46 PolarHBondContact N-O 2.82Å; S11-I46 PolarHBondContact O-N 3.03Å; I46-Y83 HydrophobicContact CG2-CE1 4.24Å; I46-V127 WeakPolarHBondContact CA-O 3.36Å; I46-K128 HydrophobicContact CD1-CD 4.28Å; I46-K128 HydrophobicContact CD1-CG 4.49Å; I46-K128 HydrophobicContact CG1-CB 4.12Å; I46-K128 HydrophobicContact CG1-CD 4.33Å; I46-K128 HydrophobicContact CG1-CG 4.01Å
47L94Very high91.4Very high0 Ų056.3 Ų56.30%027%0.274CS..EExtended strand (participates in β ladder)trans-115.8141.2-176.7-50.2173.3000109.6L6 V9 L25 V45 R126 V127 I129 V146L6-L47 HydrophobicContact CD1-CD1 4.07Å; L6-L47 HydrophobicContact CD2-CB 4.01Å; L6-L47 HydrophobicContact CD2-CD1 4.07Å; V9-L47 HydrophobicContact CB-CD2 4.31Å; V9-L47 HydrophobicContact CG2-CD2 3.69Å; L25-L47 HydrophobicContact CD2-CD2 4.37Å; V45-L47 HydrophobicContact CG2-CD2 3.71Å; V45-L47 HydrophobicContact CG2-CG 4.33Å; L47-R126 WeakPolarHBondContact O-CA 3.5Å; L47-V127 HydrophobicContact CB-CG1 3.89Å; L47-V127 HydrophobicContact CD1-CG1 4.39Å; L47-V127 PolarHBondContact N-O 2.96Å; L47-V127 PolarHBondContact O-N 2.82Å; L47-I129 HydrophobicContact CD1-CD1 3.98Å; L47-V146 HydrophobicContact CD1-CG1 4.09Å
48Q93.7Very high91.8Very high25 Ų2549.3 Ų49.312%0.11724%0.244CC..EExtended strand (participates in β ladder)trans-96.4129.6171-164.277.165.500109K7 H8 I10 D125K7-Q48 WeakPolarHBondContact CB-O 3.42Å; K7-Q48 PolarHBondContact N-O 2.99Å; H8-Q48 PolarHBondContact O-N 3.15Å; I10-Q48 HydrophobicContact CD1-CB 3.76Å; I10-Q48 HydrophobicContact CD1-CG 4.46Å; I10-Q48 HydrophobicContact CG1-CB 3.95Å; Q48-D125 PolarHBondContact NE2-O 2.79Å; Q48-D125 PolarHBondContact NE2-OD1 3.41Å
49F93.6Very high92.1Very high3 Ų346.7 Ų46.71%0.01323%0.226CC..EExtended strand (participates in β ladder)trans-68.1164.4165.7-61.6-55.9000111I4 L6 K51 V55 W124 D125 V127 F148I4-F49 HydrophobicContact CB-CD1 4.46Å; I4-F49 HydrophobicContact CG2-CB 4.27Å; I4-F49 HydrophobicContact CG2-CD1 3.65Å; I4-F49 HydrophobicContact CG2-CE1 4.18Å; I4-F49 HydrophobicContact CG2-CG 4.02Å; L6-F49 HydrophobicContact CD2-CD1 3.76Å; L6-F49 HydrophobicContact CD2-CE1 3.81Å; F49-K51 VanDerWaalsContact C-N 3.31Å; F49-K51 WeakPolarHBondContact CB-O 3.46Å; F49-V55 HydrophobicContact CE2-CG2 4.42Å; F49-V55 HydrophobicContact CZ-CG2 4.22Å; F49-W124 WeakPolarHBondContact CD2-O 3.47Å; F49-D125 PolarHBondContact N-O 2.91Å; F49-V127 HydrophobicContact CE1-CG1 3.91Å; F49-V127 HydrophobicContact CE2-CB 4.11Å; F49-V127 HydrophobicContact CE2-CG1 4.27Å; F49-V127 HydrophobicContact CZ-CB 3.76Å; F49-V127 HydrophobicContact CZ-CG1 3.64Å; F49-F148 HydrophobicContact CE1-CB 4.13Å; F49-F148 HydrophobicContact CE1-CD1 4.41Å; F49-F148 AromaticContact CE1-CD2 3.64Å; F49-F148 HydrophobicContact CE1-CD2 3.64Å; F49-F148 HydrophobicContact CE1-CE2 4.14Å; F49-F148 AromaticContact CE1-CG 3.8Å; F49-F148 HydrophobicContact CE1-CG 3.8Å; F49-F148 HydrophobicContact CZ-CD1 4.23Å; F49-F148 HydrophobicContact CZ-CD2 4.22Å; F49-F148 HydrophobicContact CZ-CG 4.06Å
50E90.7Very high92.7Very high100 Ų10045.5 Ų45.547%0.46721%0.213SC..EExtended strand (participates in β ladder)trans-68.3-33.5172.9-162.6-170.4119.600112.3P5P5-E50 HydrophobicContact CB-CB 4.34Å; P5-E50 HydrophobicContact CG-CB 3.75Å; P5-E50 PolarHBondContact O-N 2.85Å
51K89.4Confident93Very high119 Ų11944 Ų4452%0.51721%0.207SC..EExtended strand (participates in β ladder)trans-143.6163.2-174.8-64168.8-167.3153.70110.4F49 E53F49-K51 VanDerWaalsContact C-N 3.31Å; F49-K51 WeakPolarHBondContact CB-O 3.46Å; K51-E53 HydrophobicContact CB-CG 4.33Å; K51-E53 PolarHBondContact O-N 3.39Å
52E91.2Very high93.3Very high116 Ų11634.8 Ų34.854%0.54217%0.166SC..EExtended strand (participates in β ladder)trans-69.3104.4166.944.4149-108.700111.1K123 W124E52-K123 HydrophobicContact CB-CB 4.34Å; E52-K123 HydrophobicContact CB-CD 4.3Å; E52-K123 HydrophobicContact CG-CD 4.43Å; E52-K123 PolarHBondContact O-NZ 3.37Å; E52-K123 VanDerWaalsContact OE1-CD 3.28Å; E52-K123 WeakPolarHBondContact OE1-CD 3.36Å; E52-K123 IonicContact OE1-NZ 2.63Å; E52-K123 PolarHBondContact OE1-NZ 3.2Å; E52-W124 WeakPolarHBondContact CA-O 3.46Å
53E90.6Very high93.4Very high44 Ų4429.7 Ų29.721%0.20614%0.142CC..EExtended strand (participates in β ladder)trans-128.9155.2-178.1-73.5-171.1-143.800112.1I4 K51 W124 S150I4-E53 HydrophobicContact CD1-CB 4.06Å; I4-E53 HydrophobicContact CG2-CB 4.16Å; K51-E53 HydrophobicContact CB-CG 4.33Å; K51-E53 PolarHBondContact O-N 3.39Å; E53-W124 PolarHBondContact N-O 2.86Å; E53-W124 PolarHBondContact O-N 2.64Å; E53-S150 PolarHBondContact OE2-OG 3.45Å; E53-S150 VanDerWaalsContact OE2-OG 3.09Å
54Q92.2Very high93.3Very high65 Ų6529.6 Ų29.630%0.30414%0.142SC..EExtended strand (participates in β ladder)trans-85.8131.9175.5-175.4-172.10.400109.2A120 S150 P151Q54-A120 VanDerWaalsContact CG-O 3.29Å; Q54-A120 WeakPolarHBondContact CG-O 3.45Å; Q54-A120 PolarHBondContact NE2-O 3.11Å; Q54-S150 WeakPolarHBondContact O-CA 3.42Å; Q54-P151 HydrophobicContact CB-CG 4.33Å; Q54-P151 HydrophobicContact CG-CG 4.28Å; Q54-P151 WeakPolarHBondContact O-CD 3.41Å
55V93.6Very high93.3Very high1 Ų128.4 Ų28.41%0.00613%0.134CC..  trans-92.8116.4178.6-175.60000110.5I4 F49 I58 L86 L115 F148I4-V55 HydrophobicContact CD1-CG2 4.12Å; F49-V55 HydrophobicContact CE2-CG2 4.42Å; F49-V55 HydrophobicContact CZ-CG2 4.22Å; V55-I58 HydrophobicContact CG1-CD1 4.3Å; V55-I58 HydrophobicContact CG1-CG1 3.77Å; V55-L86 HydrophobicContact CB-CD2 3.78Å; V55-L86 HydrophobicContact CG1-CD2 3.83Å; V55-L86 HydrophobicContact CG2-CD2 4.09Å; V55-L115 HydrophobicContact CG1-CD1 4.36Å; V55-F148 HydrophobicContact CG1-CD1 4.03Å; V55-F148 HydrophobicContact CG2-CD1 4.5Å
56H92.3Very high93.3Very high57 Ų5728.4 Ų28.426%0.26413%0.134SC..  trans-100.9-33.2-179.7-171.1104000113.1M1 P112 H149 P151M1-H56 HydrophobicContact CE-CB 3.64Å; M1-H56 WeakPolarHBondContact CE-CD2 3.25Å; H56-P112 WeakPolarHBondContact NE2-CG 3.41Å; H56-P112 WeakPolarHBondContact O-CA 3.11Å; H56-P112 WeakPolarHBondContact O-CD 3.1Å; H56-H149 PolarHBondContact N-O 3.23Å; H56-P151 HydrophobicContact CB-CG 4.07Å
57S93.6Very high93.4Very high14 Ų1429.9 Ų29.910%0.09814%0.139CC..EExtended strand (participates in β ladder)trans-148.9156.4170.462.70000112.7M1 F110 H149M1-S57 WeakPolarHBondContact CE-OG 3.48Å; S57-F110 CarbonylContact C-O 3.59Å; S57-F110 WeakPolarHBondContact CA-O 3.34Å; S57-F110 WeakPolarHBondContact CB-O 3.07Å; S57-H149 PolarHBondContact N-O 3.02Å; S57-H149 PolarHBondContact O-N 2.88Å
58I95.4Very high93.5Very high0 Ų029.9 Ų29.90%014%0.139CC..EExtended strand (participates in β ladder)trans-129.1132.5-178.7-44.8175.8000109V55 I60 V70 L86 L87 F110 L115 V146 K147 F148V55-I58 HydrophobicContact CG1-CD1 4.3Å; V55-I58 HydrophobicContact CG1-CG1 3.77Å; I58-I60 HydrophobicContact CG2-CD1 4.02Å; I58-I60 HydrophobicContact CG2-CG1 3.73Å; I58-V70 HydrophobicContact CD1-CB 4.4Å; I58-V70 HydrophobicContact CD1-CG1 4.32Å; I58-V70 HydrophobicContact CD1-CG2 4.5Å; I58-L86 HydrophobicContact CD1-CD2 3.89Å; I58-L86 HydrophobicContact CD1-CG 4.29Å; I58-L87 HydrophobicContact CD1-CB 4.31Å; I58-F110 HydrophobicContact CB-CB 4.36Å; I58-F110 PolarHBondContact N-O 2.6Å; I58-F110 WeakPolarHBondContact O-CB 3.45Å; I58-F110 WeakPolarHBondContact O-CD2 3.25Å; I58-F110 PolarHBondContact O-N 2.88Å; I58-L115 HydrophobicContact CD1-CD1 4.48Å; I58-L115 HydrophobicContact CD1-CD2 3.68Å; I58-L115 HydrophobicContact CG1-CD1 4.28Å; I58-L115 HydrophobicContact CG1-CD2 4.03Å; I58-V146 HydrophobicContact CG2-CG2 4.13Å; I58-K147 CarbonylContact C-O 3.58Å; I58-K147 WeakPolarHBondContact CA-O 3.08Å; I58-K147 WeakPolarHBondContact CG2-O 3.4Å; I58-F148 HydrophobicContact CB-CD1 4.46Å; I58-F148 HydrophobicContact CD1-CD1 4.36Å; I58-F148 HydrophobicContact CD1-CE1 4.16Å; I58-F148 HydrophobicContact CG1-CD1 3.99Å; I58-F148 HydrophobicContact CG1-CE1 4.23Å; I58-F148 HydrophobicContact CG2-CD1 3.9Å; I58-F148 HydrophobicContact CG2-CE1 3.72Å; I58-F148 HydrophobicContact CG2-CZ 4.43Å
59D94.8Very high93.6Very high23 Ų2330.6 Ų30.612%0.12314%0.143CC..EExtended strand (participates in β ladder)trans-112128171.5-48-22.8000108.6F109 F145 V146 K147 H149D59-F109 HydrophobicContact CB-CD1 4.01Å; D59-F109 HydrophobicContact CB-CE1 4.2Å; D59-F109 WeakPolarHBondContact OD1-CD1 3.47Å; D59-F145 HydrophobicContact CB-CE2 4.35Å; D59-V146 CarbonylContact O-C 3.4Å; D59-V146 WeakPolarHBondContact O-CA 3.41Å; D59-K147 HydrophobicContact CB-CB 4.22Å; D59-K147 PolarHBondContact N-O 2.84Å; D59-K147 PolarHBondContact O-N 2.88Å; D59-H149 IonicContact OD1-CD2 3.49Å; D59-H149 IonicContact OD1-NE2 2.95Å; D59-H149 IonicContact OD2-CD2 3.68Å; D59-H149 IonicContact OD2-CE1 3.76Å; D59-H149 IonicContact OD2-NE2 2.63Å; D59-H149 PolarHBondContact OD2-NE2 2.93Å
60I95.4Very high93.8Very high0 Ų030.4 Ų30.40%014%0.142CC..EExtended strand (participates in β ladder)trans-127.8118.7-174.1-52.2-175.2000109.2I58 I68 V70 L87 F92 V107 R108 F110 L143 V146I58-I60 HydrophobicContact CG2-CD1 4.02Å; I58-I60 HydrophobicContact CG2-CG1 3.73Å; I60-I68 HydrophobicContact CD1-CG2 4.31Å; I60-I68 HydrophobicContact CG2-CD1 3.91Å; I60-I68 HydrophobicContact CG2-CG2 4.43Å; I60-V70 HydrophobicContact CD1-CG2 3.86Å; I60-L87 HydrophobicContact CD1-CD2 3.88Å; I60-F92 HydrophobicContact CB-CE1 3.86Å; I60-F92 HydrophobicContact CB-CZ 3.71Å; I60-F92 HydrophobicContact CD1-CZ 4.1Å; I60-F92 HydrophobicContact CG1-CZ 4.4Å; I60-F92 HydrophobicContact CG2-CE1 3.82Å; I60-F92 HydrophobicContact CG2-CZ 3.7Å; I60-V107 CarbonylContact O-C 3.56Å; I60-V107 WeakPolarHBondContact O-CA 3.4Å; I60-R108 PolarHBondContact N-O 3.48Å; I60-R108 PolarHBondContact O-N 2.95Å; I60-F110 HydrophobicContact CB-CE2 4.27Å; I60-F110 HydrophobicContact CD1-CD2 4.19Å; I60-F110 HydrophobicContact CD1-CE2 3.88Å; I60-F110 HydrophobicContact CG1-CD2 4.22Å; I60-F110 HydrophobicContact CG1-CE2 4.03Å; I60-L143 HydrophobicContact CG2-CD2 3.94Å; I60-V146 HydrophobicContact CG1-CG2 4.36Å
61G94.6Very high94Very high1 Ų126.5 Ų26.51%0.0112%0.124CC..EExtended strand (participates in β ladder)trans-93.7113.7167.600000110.2A144 F145G61-A144 PolarHBondContact O-N 3.32Å; G61-F145 PolarHBondContact N-O 3.45Å; G61-F145 PolarHBondContact O-N 3.18Å
62N94.5Very high94.3Very high0 Ų020.9 Ų20.90%010%0.1CC..EExtended strand (participates in β ladder)trans-68.5156177.9-168.818.6000112.5G64 S65 I68 F92 M104 N105 R106 G142N62-G64 PolarHBondContact OD1-N 2.96Å; N62-S65 PolarHBondContact ND2-O 2.84Å; N62-S65 WeakPolarHBondContact OD1-CA 3.47Å; N62-S65 WeakPolarHBondContact OD1-CB 3.03Å; N62-S65 PolarHBondContact OD1-N 2.94Å; N62-S65 PolarHBondContact OD1-O 3.15Å; N62-S65 PolarHBondContact OD1-OG 3.01Å; N62-I68 HydrophobicContact CB-CD1 4.37Å; N62-F92 HydrophobicContact CB-CB 4.2Å; N62-F92 HydrophobicContact CB-CD1 3.85Å; N62-F92 HydrophobicContact CB-CG 4.33Å; N62-F92 WeakPolarHBondContact ND2-CB 3.41Å; N62-M104 CarbonylContact C-O 3.58Å; N62-M104 WeakPolarHBondContact CB-O 3.29Å; N62-M104 PolarHBondContact ND2-O 3.02Å; N62-N105 WeakPolarHBondContact O-CA 3.5Å; N62-R106 WeakPolarHBondContact CB-O 3.25Å; N62-R106 PolarHBondContact N-O 3.11Å; N62-G142 PolarHBondContact OD1-O 3.15Å
63E93.1Very high94.3Very high12 Ų1215.3 Ų15.36%0.0567%0.074CC..EExtended strand (participates in β ladder)trans-134.472.5160.5-17666.4167.700109.7K32 K34 S65 N105 Y141 G142K32-E63 HydrophobicContact CD-CB 4.35Å; K32-E63 HydrophobicContact CD-CG 3.83Å; K32-E63 VanDerWaalsContact CD-OE1 3.25Å; K32-E63 WeakPolarHBondContact CD-OE1 3.4Å; K32-E63 WeakPolarHBondContact CD-OE2 3.36Å; K32-E63 WeakPolarHBondContact CE-OE2 3.31Å; K32-E63 IonicContact NZ-OE1 3.45Å; K32-E63 PolarHBondContact NZ-OE1 3.3Å; K32-E63 IonicContact NZ-OE2 3.82Å; K32-E63 PolarHBondContact NZ-OE2 2.96Å; K34-E63 HydrophobicContact CD-CG 4.33Å; K34-E63 WeakPolarHBondContact CE-OE1 3.47Å; K34-E63 HydrophobicContact CG-CG 4.17Å; K34-E63 IonicContact NZ-OE1 2.81Å; K34-E63 PolarHBondContact NZ-OE1 3.23Å; E63-S65 PolarHBondContact O-N 2.91Å; E63-N105 PolarHBondContact OE2-OD1 2.98Å; E63-Y141 CarbonylContact O-C 3.52Å; E63-Y141 WeakPolarHBondContact O-CA 3.37Å; E63-G142 PolarHBondContact N-O 3.39Å; E63-G142 VanDerWaalsContact N-O 3.09Å; E63-G142 PolarHBondContact O-N 3.15Å
64G92.3Very high94.3Very high0 Ų016.1 Ų16.10%08%0.08CC..BIsolated β-bridgetrans80.24.2172.800000116.9N62 M104 Q133N62-G64 PolarHBondContact OD1-N 2.96Å; G64-M104 PolarHBondContact N-O 3.41Å; G64-Q133 PolarHBondContact O-NE2 3.49Å
65S95.1Very high94Very high0 Ų016 Ų160%09%0.086CC..  trans-73.4138.1173.6-54.20000110.5N62 E63 M93 Y141 G142N62-S65 PolarHBondContact ND2-O 2.84Å; N62-S65 WeakPolarHBondContact OD1-CA 3.47Å; N62-S65 WeakPolarHBondContact OD1-CB 3.03Å; N62-S65 PolarHBondContact OD1-N 2.94Å; N62-S65 PolarHBondContact OD1-O 3.15Å; N62-S65 PolarHBondContact OD1-OG 3.01Å; E63-S65 PolarHBondContact O-N 2.91Å; S65-M93 WeakPolarHBondContact O-CG 3.38Å; S65-Y141 WeakPolarHBondContact OG-CD2 3.28Å; S65-G142 PolarHBondContact OG-N 3.09Å; S65-G142 PolarHBondContact OG-O 2.9Å
66A94.8Very high93.4Very high0 Ų021.1 Ų21.10%012%0.122CC..SBendtrans-78.9-42.3174.600000111.6S91 F92 M93 S132 Y135A66-S91 CarbonylContact O-C 3.54Å; A66-S91 WeakPolarHBondContact O-CA 3.31Å; A66-F92 PolarHBondContact O-N 3.49Å; A66-M93 PolarHBondContact O-N 3.07Å; A66-S132 PolarHBondContact N-O 3.07Å; A66-Y135 HydrophobicContact CB-CD2 3.78Å; A66-Y135 HydrophobicContact CB-CE2 3.96Å
67F96.1Very high92.7Very high47 Ų4718.8 Ų18.821%0.20611%0.112CC..EExtended strand (participates in β ladder)trans-129.6141.9176.6-55.2-84.1000110.4T89 S90 S132 P134 Y135F67-T89 HydrophobicContact CB-CG2 3.91Å; F67-T89 HydrophobicContact CG-CG2 4.4Å; F67-S90 VanDerWaalsContact CA-O 3.31Å; F67-S90 WeakPolarHBondContact CA-O 3.18Å; F67-S132 PolarHBondContact N-O 3.25Å; F67-S132 VanDerWaalsContact N-O 3.13Å; F67-S132 PolarHBondContact O-N 3.2Å; F67-P134 HydrophobicContact CD2-CG 4.29Å; F67-P134 HydrophobicContact CE2-CG 4.05Å; F67-Y135 AromaticContact CE2-CE2 3.6Å; F67-Y135 HydrophobicContact CE2-CE2 3.6Å; F67-Y135 AromaticContact CE2-CZ 3.86Å; F67-Y135 WeakPolarHBondContact CE2-OH 3.45Å; F67-Y135 HydrophobicContact CZ-CE2 4.01Å; F67-Y135 WeakPolarHBondContact CZ-OH 3.44Å
68I96.8Very high91.7Very high0 Ų024.5 Ų24.50%015%0.146CC..EExtended strand (participates in β ladder)trans-131.8133.5173.3-58.7162000107.8I60 N62 S90 F92 I129 V130 L143I60-I68 HydrophobicContact CD1-CG2 4.31Å; I60-I68 HydrophobicContact CG2-CD1 3.91Å; I60-I68 HydrophobicContact CG2-CG2 4.43Å; N62-I68 HydrophobicContact CB-CD1 4.37Å; I68-S90 PolarHBondContact N-O 2.85Å; I68-S90 PolarHBondContact O-N 2.92Å; I68-F92 HydrophobicContact CB-CD2 3.93Å; I68-F92 HydrophobicContact CB-CE2 3.65Å; I68-F92 HydrophobicContact CB-CZ 4.37Å; I68-F92 HydrophobicContact CD1-CD1 4.12Å; I68-F92 HydrophobicContact CD1-CD2 3.7Å; I68-F92 HydrophobicContact CD1-CE1 4.15Å; I68-F92 HydrophobicContact CD1-CE2 3.81Å; I68-F92 HydrophobicContact CD1-CG 3.87Å; I68-F92 HydrophobicContact CD1-CZ 3.99Å; I68-F92 HydrophobicContact CG1-CD2 3.97Å; I68-F92 HydrophobicContact CG1-CE2 4.11Å; I68-I129 HydrophobicContact CG2-CG2 3.69Å; I68-V130 CarbonylContact C-O 3.53Å; I68-V130 WeakPolarHBondContact CA-O 3.42Å; I68-L143 HydrophobicContact CD1-CD2 3.42Å; I68-L143 VanDerWaalsContact CD1-CD2 3.42Å; I68-L143 HydrophobicContact CG1-CD2 4.08Å; I68-L143 HydrophobicContact CG2-CD2 4.22Å
69E96.3Very high90.9Very high40 Ų4030.6 Ų30.619%0.18717%0.173CC..EExtended strand (participates in β ladder)trans-125145.4179.2-173.7173.9160.600108.6L71 V85 L87 T89 V130E69-L71 HydrophobicContact CG-CD1 4.11Å; E69-V85 HydrophobicContact CG-CG1 4.47Å; E69-L87 WeakPolarHBondContact CG-O 3.4Å; E69-T89 HydrophobicContact CB-CG2 4.48Å; E69-T89 VanDerWaalsContact CD-OG1 3.28Å; E69-T89 PolarHBondContact OE2-OG1 3.33Å; E69-V130 HydrophobicContact CB-CB 4.33Å; E69-V130 PolarHBondContact N-O 3.29Å; E69-V130 PolarHBondContact O-N 3.01Å
70V96.8Very high90Very high0 Ų034.8 Ų34.80%020%0.195CC..EExtended strand (participates in β ladder)trans-126.6119.7179.2-171.90000109.2I58 I60 L86 L87 V127 I129 F148I58-V70 HydrophobicContact CD1-CB 4.4Å; I58-V70 HydrophobicContact CD1-CG1 4.32Å; I58-V70 HydrophobicContact CD1-CG2 4.5Å; I60-V70 HydrophobicContact CD1-CG2 3.86Å; V70-L86 PolarHBondContact O-N 3.44Å; V70-L87 HydrophobicContact CB-CB 3.96Å; V70-L87 HydrophobicContact CG2-CB 4.26Å; V70-L87 HydrophobicContact CG2-CD2 4.15Å; V70-L87 PolarHBondContact N-O 3.17Å; V70-L87 VanDerWaalsContact N-O 3.07Å; V70-L87 PolarHBondContact O-N 3.48Å; V70-V127 HydrophobicContact CG1-CG2 3.29Å; V70-I129 HydrophobicContact CG1-CG1 4.32Å; V70-I129 HydrophobicContact CG2-CG1 4.48Å; V70-I129 HydrophobicContact CG2-CG2 4.27Å; V70-F148 HydrophobicContact CG1-CE1 4.15Å
71L95.3Very high89.2Confident18 Ų1842.5 Ų42.59%0.09423%0.231CC..EExtended strand (participates in β ladder)trans-110.6153.3173.1-50.790.8000109.4E69 E84 V85 V127 K128 V130E69-L71 HydrophobicContact CG-CD1 4.11Å; L71-E84 CarbonylContact C-O 3.56Å; L71-E84 WeakPolarHBondContact CA-O 3.47Å; L71-E84 WeakPolarHBondContact CB-O 3.47Å; L71-V85 HydrophobicContact CD2-CG2 3.81Å; L71-V85 HydrophobicContact CG-CG2 4.15Å; L71-V127 CarbonylContact O-C 3.53Å; L71-V127 WeakPolarHBondContact O-CA 3.4Å; L71-V127 WeakPolarHBondContact O-CG2 3.48Å; L71-K128 HydrophobicContact CB-CB 4.44Å; L71-K128 PolarHBondContact N-O 2.94Å; L71-K128 PolarHBondContact O-N 3.27Å; L71-V130 HydrophobicContact CD1-CB 4.39Å; L71-V130 HydrophobicContact CD1-CG2 3.63Å
72V94.8Very high88.8Confident0 Ų045.8 Ų45.80%025%0.248CC..EExtended strand (participates in β ladder)trans-126.5158.3177.4-68.90000110.9Y83 E84 L86 T119 W124 R126 V127V72-Y83 CarbonylContact O-C 3.55Å; V72-Y83 VanDerWaalsContact O-CA 3.25Å; V72-Y83 WeakPolarHBondContact O-CA 3.46Å; V72-E84 PolarHBondContact N-O 3.02Å; V72-E84 PolarHBondContact O-N 2.91Å; V72-L86 HydrophobicContact CG1-CB 4.07Å; V72-L86 HydrophobicContact CG1-CD2 3.62Å; V72-L86 HydrophobicContact CG1-CG 4.46Å; V72-L86 HydrophobicContact CG2-CB 4.01Å; V72-T119 HydrophobicContact CG2-CG2 3.27Å; V72-W124 HydrophobicContact CB-CB 3.93Å; V72-W124 HydrophobicContact CB-CD2 3.93Å; V72-W124 HydrophobicContact CB-CE3 4.47Å; V72-W124 HydrophobicContact CB-CG 3.65Å; V72-W124 HydrophobicContact CG1-CB 4.45Å; V72-W124 HydrophobicContact CG1-CG 4.4Å; V72-W124 HydrophobicContact CG2-CB 4.4Å; V72-W124 HydrophobicContact CG2-CD2 3.55Å; V72-W124 HydrophobicContact CG2-CE3 4.26Å; V72-W124 HydrophobicContact CG2-CG 3.57Å; V72-W124 HydrophobicContact CG2-CZ2 4.19Å; V72-R126 WeakPolarHBondContact CA-O 3.32Å; V72-V127 HydrophobicContact CG1-CB 4.21Å; V72-V127 HydrophobicContact CG1-CG2 4.03Å
73G92.6Very high88.7Confident0 Ų046.8 Ų46.80%025%0.252CS..EExtended strand (participates in β ladder)trans-161.4174.4-179.200000111W124 D125 R126G73-W124 VanDerWaalsContact C-CE3 3.48Å; G73-D125 PolarHBondContact O-N 2.84Å; G73-R126 PolarHBondContact N-O 2.92Å; G73-R126 WeakPolarHBondContact O-CA 3.42Å; G73-R126 WeakPolarHBondContact O-CB 3.36Å; G73-R126 PolarHBondContact O-N 3.06Å
74N90.4Very high88.7Confident61 Ų6150 Ų5033%0.32627%0.267SS..  trans-103.9168.7177.8-72-41.5000111S76 A77 K123 W124 D125N74-S76 PolarHBondContact O-N 3.05Å; N74-S76 VanDerWaalsContact O-N 3.11Å; N74-A77 WeakPolarHBondContact O-CB 3.4Å; N74-A77 PolarHBondContact O-N 3.26Å; N74-K123 PolarHBondContact OD1-O 2.81Å; N74-W124 WeakPolarHBondContact ND2-CZ3 3.45Å; N74-D125 VanDerWaalsContact C-OD1 3.23Å
75S85.9Confident88.8Confident62 Ų6252.3 Ų52.343%0.43428%0.281SS..THydrogen-bonded Turntrans-66.9-18.2-174.8430000113.6A77 D125 R126S75-A77 VanDerWaalsContact C-N 3.33Å; S75-D125 WeakPolarHBondContact CA-OD1 3.46Å; S75-D125 WeakPolarHBondContact CB-OD2 3.45Å; S75-D125 PolarHBondContact N-OD1 2.97Å; S75-D125 PolarHBondContact N-OD2 3.18Å; S75-D125 PolarHBondContact OG-OD2 3.05Å; S75-R126 VanDerWaalsContact CA-CZ 3.44Å; S75-R126 VanDerWaalsContact O-CZ 3.29Å; S75-R126 PolarHBondContact O-NH1 2.79Å; S75-R126 PolarHBondContact O-NH2 3.15Å; S75-R126 VanDerWaalsContact O-NH2 3.1Å
76S81.5Confident88.8Confident108 Ų10852.3 Ų52.376%0.75528%0.281SS*.THydrogen-bonded Turntrans-73.3-13.7168.4-50.90000114.8N74 V78N74-S76 PolarHBondContact O-N 3.05Å; N74-S76 VanDerWaalsContact O-N 3.11Å; S76-V78 PolarHBondContact O-N 3.04Å
77A77.8Confident88.9Confident8 Ų852.4 Ų52.47%0.06628%0.282CS..  trans-67.1119.6174.500000110.1N74 S75 D82 Y83 R126N74-A77 WeakPolarHBondContact O-CB 3.4Å; N74-A77 PolarHBondContact O-N 3.26Å; S75-A77 VanDerWaalsContact C-N 3.33Å; A77-D82 HydrophobicContact CB-CB 3.57Å; A77-Y83 HydrophobicContact CB-CD2 4.42Å; A77-Y83 HydrophobicContact CB-CE2 3.91Å; A77-R126 PolarHBondContact O-NH1 3.22Å
78V72.4Confident88.8Confident134 Ų13454.6 Ų54.681%0.81230%0.299SS*.  trans-118.6-28.3180179.10000111.1S76 D82S76-V78 PolarHBondContact O-N 3.04Å; V78-D82 PolarHBondContact N-OD2 3.13Å
79K77.1Confident88.7Confident128 Ų12858 Ų5856%0.55732%0.32SS*.SBendtrans-98.4157.4175.6-60.5175.8178178.10111.1Q81 D82 Y83K79-Q81 HydrophobicContact CB-CB 4.44Å; K79-Q81 PolarHBondContact O-N 2.85Å; K79-D82 PolarHBondContact N-OD2 3.27Å; K79-D82 WeakPolarHBondContact O-CB 3.32Å; K79-D82 PolarHBondContact O-N 2.96Å; K79-D82 VanDerWaalsContact O-N 3.13Å; K79-Y83 WeakPolarHBondContact O-CD2 3.49Å
80D76.2Confident88.7Confident111 Ų11156.9 Ų56.959%0.59432%0.317SS*.G310 helixtrans-64.9-18.4170.9-92.65.4000113.9K128D80-K128 IonicContact OD1-NZ 2.88Å; D80-K128 PolarHBondContact OD1-NZ 2.94Å; D80-K128 IonicContact OD2-NZ 2.64Å; D80-K128 PolarHBondContact OD2-NZ 3Å
81Q78.5Confident88.6Confident162 Ų16259.3 Ų59.376%0.75733%0.334SS*.G310 helixtrans-77.7-18.6174.7-67.7171.3-40.400113.1K79 Y83K79-Q81 HydrophobicContact CB-CB 4.44Å; K79-Q81 PolarHBondContact O-N 2.85Å; Q81-Y83 PolarHBondContact O-N 3Å
82D87.7Confident88.6Confident70 Ų7058.5 Ų58.537%0.37433%0.329SS..G310 helixtrans-83.812.9-176.7-48.9-22.9000112.3A77 V78 K79A77-D82 HydrophobicContact CB-CB 3.57Å; V78-D82 PolarHBondContact N-OD2 3.13Å; K79-D82 PolarHBondContact N-OD2 3.27Å; K79-D82 WeakPolarHBondContact O-CB 3.32Å; K79-D82 PolarHBondContact O-N 2.96Å; K79-D82 VanDerWaalsContact O-N 3.13Å
83Y91.9Very high88.5Confident21 Ų2158.5 Ų58.58%0.08233%0.329CS..  trans-116.3122.1-176.6-74.3-94.9000111.4I46 V72 A77 K79 Q81 R126 K128I46-Y83 HydrophobicContact CG2-CE1 4.24Å; V72-Y83 CarbonylContact O-C 3.55Å; V72-Y83 VanDerWaalsContact O-CA 3.25Å; V72-Y83 WeakPolarHBondContact O-CA 3.46Å; A77-Y83 HydrophobicContact CB-CD2 4.42Å; A77-Y83 HydrophobicContact CB-CE2 3.91Å; K79-Y83 WeakPolarHBondContact O-CD2 3.49Å; Q81-Y83 PolarHBondContact O-N 3Å; Y83-R126 HydrophobicContact CE1-CB 4.21Å; Y83-K128 HydrophobicContact CD1-CB 3.74Å; Y83-K128 HydrophobicContact CD1-CD 4.46Å; Y83-K128 HydrophobicContact CE1-CB 3.86Å; Y83-K128 HydrophobicContact CG-CB 4.42Å; Y83-K128 HydrophobicContact CG-CD 4.35Å
84E92.2Very high88.6Confident79 Ų7960.4 Ų60.437%0.36934%0.343SS..EExtended strand (participates in β ladder)trans-88.4143.1178.2-73.3-171.8-155.300112.8L71 V72 L86 T119 W124L71-E84 CarbonylContact C-O 3.56Å; L71-E84 WeakPolarHBondContact CA-O 3.47Å; L71-E84 WeakPolarHBondContact CB-O 3.47Å; V72-E84 PolarHBondContact N-O 3.02Å; V72-E84 PolarHBondContact O-N 2.91Å; E84-L86 PolarHBondContact O-N 2.85Å; E84-L86 VanDerWaalsContact O-N 3.13Å; E84-T119 HydrophobicContact CB-CG2 3.58Å; E84-T119 WeakPolarHBondContact OE2-CB 3.24Å; E84-T119 WeakPolarHBondContact OE2-CG2 3.46Å; E84-T119 PolarHBondContact OE2-OG1 2.85Å; E84-W124 HydrophobicContact CG-CH2 4.26Å
85V95.5Very high88.7Confident49 Ų4960 Ų6030%0.29734%0.343SS..EExtended strand (participates in β ladder)trans-75.6100.8179-177.40000111.1E69 L71 V88 Q116E69-V85 HydrophobicContact CG-CG1 4.47Å; L71-V85 HydrophobicContact CD2-CG2 3.81Å; L71-V85 HydrophobicContact CG-CG2 4.15Å; V85-V88 HydrophobicContact CG1-CB 4.49Å; V85-V88 HydrophobicContact CG1-CG2 4.08Å; V85-Q116 WeakPolarHBondContact O-CB 3.37Å
86L95.2Very high89Confident0 Ų061.4 Ų61.40%035%0.349CS..EExtended strand (participates in β ladder)trans-78.7-39.2174.8178.763.9000112.6V55 I58 V70 V72 E84 L115 Q116 T119 A120V55-L86 HydrophobicContact CB-CD2 3.78Å; V55-L86 HydrophobicContact CG1-CD2 3.83Å; V55-L86 HydrophobicContact CG2-CD2 4.09Å; I58-L86 HydrophobicContact CD1-CD2 3.89Å; I58-L86 HydrophobicContact CD1-CG 4.29Å; V70-L86 PolarHBondContact O-N 3.44Å; V72-L86 HydrophobicContact CG1-CB 4.07Å; V72-L86 HydrophobicContact CG1-CD2 3.62Å; V72-L86 HydrophobicContact CG1-CG 4.46Å; V72-L86 HydrophobicContact CG2-CB 4.01Å; E84-L86 PolarHBondContact O-N 2.85Å; E84-L86 VanDerWaalsContact O-N 3.13Å; L86-L115 HydrophobicContact CD1-CB 4.19Å; L86-L115 HydrophobicContact CD1-CD1 4.38Å; L86-L115 CarbonylContact O-C 3.49Å; L86-L115 WeakPolarHBondContact O-CA 3.46Å; L86-Q116 PolarHBondContact O-N 3.34Å; L86-T119 HydrophobicContact CB-CG2 4.17Å; L86-T119 HydrophobicContact CD1-CG2 4.24Å; L86-A120 HydrophobicContact CD1-CB 3.65Å
87L95.8Very high89.6Confident3 Ų358.2 Ų58.22%0.01632%0.322CS..EExtended strand (participates in β ladder)trans-129.2109.2174.4176.664000109.5I58 I60 E69 V70 F110 Q114 L115I58-L87 HydrophobicContact CD1-CB 4.31Å; I60-L87 HydrophobicContact CD1-CD2 3.88Å; E69-L87 WeakPolarHBondContact CG-O 3.4Å; V70-L87 HydrophobicContact CB-CB 3.96Å; V70-L87 HydrophobicContact CG2-CB 4.26Å; V70-L87 HydrophobicContact CG2-CD2 4.15Å; V70-L87 PolarHBondContact N-O 3.17Å; V70-L87 VanDerWaalsContact N-O 3.07Å; V70-L87 PolarHBondContact O-N 3.48Å; L87-F110 HydrophobicContact CD1-CB 4.48Å; L87-F110 HydrophobicContact CD1-CD1 3.42Å; L87-F110 VanDerWaalsContact CD1-CD1 3.42Å; L87-F110 HydrophobicContact CD1-CE1 3.79Å; L87-F110 HydrophobicContact CD1-CG 4.07Å; L87-F110 HydrophobicContact CD2-CB 4.45Å; L87-F110 HydrophobicContact CD2-CD1 3.68Å; L87-F110 HydrophobicContact CD2-CD2 3.85Å; L87-F110 HydrophobicContact CD2-CE1 3.72Å; L87-F110 HydrophobicContact CD2-CE2 3.94Å; L87-F110 HydrophobicContact CD2-CG 3.73Å; L87-F110 HydrophobicContact CD2-CZ 3.86Å; L87-F110 HydrophobicContact CG-CD1 4.21Å; L87-F110 HydrophobicContact CG-CE1 4.33Å; L87-Q114 WeakPolarHBondContact CD1-O 3.16Å; L87-L115 HydrophobicContact CB-CD2 4.16Å; L87-L115 HydrophobicContact CD1-CD2 4.22Å
88V94.8Very high90.3Very high93 Ų9357.9 Ų57.956%0.56432%0.32SS*.EExtended strand (participates in β ladder)trans-55.8142.5176.2-1780000111V85 S90V85-V88 HydrophobicContact CG1-CB 4.49Å; V85-V88 HydrophobicContact CG1-CG2 4.08Å; V88-S90 PolarHBondContact O-N 2.89Å; V88-S90 PolarHBondContact O-OG 2.62Å
89T94.7Very high91.2Very high71 Ų7159.7 Ų59.744%0.43631%0.312SS..EExtended strand (participates in β ladder)trans-3796.1-177.1-36.10000113.1F67 E69F67-T89 HydrophobicContact CB-CG2 3.91Å; F67-T89 HydrophobicContact CG-CG2 4.4Å; E69-T89 HydrophobicContact CB-CG2 4.48Å; E69-T89 VanDerWaalsContact CD-OG1 3.28Å; E69-T89 PolarHBondContact OE2-OG1 3.33Å
90S95.1Very high91.8Very high17 Ų1759 Ų5912%0.11931%0.314CS..EExtended strand (participates in β ladder)trans-100.9130.7-168.6-83.20000111.2F67 I68 V88 F92F67-S90 VanDerWaalsContact CA-O 3.31Å; F67-S90 WeakPolarHBondContact CA-O 3.18Å; I68-S90 PolarHBondContact N-O 2.85Å; I68-S90 PolarHBondContact O-N 2.92Å; V88-S90 PolarHBondContact O-N 2.89Å; V88-S90 PolarHBondContact O-OG 2.62Å; S90-F92 VanDerWaalsContact O-CD2 3.27Å; S90-F92 WeakPolarHBondContact O-CD2 3.24Å
91S95Very high92.4Very high51 Ų5155.4 Ų55.436%0.35730%0.303SS..EExtended strand (participates in β ladder)trans-73.7134.4176.4-176.60000112A66 M93 R108A66-S91 CarbonylContact O-C 3.54Å; A66-S91 WeakPolarHBondContact O-CA 3.31Å; S91-M93 PolarHBondContact OG-O 3.28Å; S91-R108 PolarHBondContact O-NH1 3.2Å
92F95Very high92.9Very high1 Ų151 Ų510%0.00429%0.288CS..SBendtrans-118.1-20.5171.3-74-108.7000112.3I60 N62 A66 I68 S90 R106 R108 F110I60-F92 HydrophobicContact CB-CE1 3.86Å; I60-F92 HydrophobicContact CB-CZ 3.71Å; I60-F92 HydrophobicContact CD1-CZ 4.1Å; I60-F92 HydrophobicContact CG1-CZ 4.4Å; I60-F92 HydrophobicContact CG2-CE1 3.82Å; I60-F92 HydrophobicContact CG2-CZ 3.7Å; N62-F92 HydrophobicContact CB-CB 4.2Å; N62-F92 HydrophobicContact CB-CD1 3.85Å; N62-F92 HydrophobicContact CB-CG 4.33Å; N62-F92 WeakPolarHBondContact ND2-CB 3.41Å; A66-F92 PolarHBondContact O-N 3.49Å; I68-F92 HydrophobicContact CB-CD2 3.93Å; I68-F92 HydrophobicContact CB-CE2 3.65Å; I68-F92 HydrophobicContact CB-CZ 4.37Å; I68-F92 HydrophobicContact CD1-CD1 4.12Å; I68-F92 HydrophobicContact CD1-CD2 3.7Å; I68-F92 HydrophobicContact CD1-CE1 4.15Å; I68-F92 HydrophobicContact CD1-CE2 3.81Å; I68-F92 HydrophobicContact CD1-CG 3.87Å; I68-F92 HydrophobicContact CD1-CZ 3.99Å; I68-F92 HydrophobicContact CG1-CD2 3.97Å; I68-F92 HydrophobicContact CG1-CE2 4.11Å; S90-F92 VanDerWaalsContact O-CD2 3.27Å; S90-F92 WeakPolarHBondContact O-CD2 3.24Å; F92-R106 VanDerWaalsContact O-CD 3.26Å; F92-R106 WeakPolarHBondContact O-CD 3.35Å; F92-R106 PolarHBondContact O-NH1 3.34Å; F92-R108 HydrophobicContact CD1-CB 4.28Å; F92-R108 HydrophobicContact CD1-CG 3.83Å; F92-R108 HydrophobicContact CE1-CB 3.58Å; F92-R108 HydrophobicContact CE1-CG 3.66Å; F92-R108 HydrophobicContact CZ-CB 3.97Å; F92-R108 HydrophobicContact CZ-CG 4.25Å; F92-F110 HydrophobicContact CE1-CE2 4.34Å; F92-F110 HydrophobicContact CE1-CZ 4.46Å; F92-F110 HydrophobicContact CE2-CE2 4.35Å; F92-F110 AromaticContact CE2-CZ 3.9Å; F92-F110 HydrophobicContact CE2-CZ 3.9Å; F92-F110 AromaticContact CZ-CE2 3.59Å; F92-F110 HydrophobicContact CZ-CE2 3.59Å; F92-F110 AromaticContact CZ-CZ 3.56Å; F92-F110 HydrophobicContact CZ-CZ 3.56Å
93M94.2Very high92.9Very high0 Ų052 Ų520%029%0.293CS..SBendtrans-135.8137.9170.2-55.1173.279.100109.7S65 A66 S91 E97 S98 T102 M104S65-M93 WeakPolarHBondContact O-CG 3.38Å; A66-M93 PolarHBondContact O-N 3.07Å; S91-M93 PolarHBondContact OG-O 3.28Å; M93-E97 HydrophobicContact CB-CB 4.21Å; M93-E97 HydrophobicContact CE-CB 4.34Å; M93-E97 WeakPolarHBondContact CE-O 3.39Å; M93-S98 WeakPolarHBondContact CB-OG 3.28Å; M93-T102 WeakPolarHBondContact CE-O 3.47Å; M93-M104 HydrophobicContact CE-CB 4.43Å; M93-M104 HydrophobicContact CE-CG 3.75Å; M93-M104 HydrophobicContact SD-CG 4.49Å
94S93.6Very high92.8Very high40 Ų4053 Ų5328%0.2830%0.299SS..  trans-67.8164.7166.762.70000111.2T96 E97 S98S94-T96 PolarHBondContact O-N 2.85Å; S94-E97 WeakPolarHBondContact CB-OE2 3.29Å; S94-E97 PolarHBondContact N-OE2 2.91Å; S94-E97 PolarHBondContact O-N 3.23Å; S94-E97 WeakPolarHBondContact OG-CB 3.43Å; S94-E97 WeakPolarHBondContact OG-CG 3.1Å; S94-E97 PolarHBondContact OG-N 3.34Å; S94-E97 PolarHBondContact OG-OE2 2.83Å; S94-S98 WeakPolarHBondContact O-CB 3.44Å; S94-S98 PolarHBondContact O-N 3.42Å; S94-S98 PolarHBondContact O-OG 2.91Å
95P92.7Very high92.8Very high52 Ų5254 Ų5434%0.33831%0.307SS..Hα-helixtrans-57.8-35.5175.9-23.832.9000113.1R99 Y135P95-R99 WeakPolarHBondContact O-CD 3.15Å; P95-R99 VanDerWaalsContact O-CG 3.27Å; P95-R99 WeakPolarHBondContact O-CG 2.92Å; P95-R99 PolarHBondContact O-N 2.95Å; P95-R99 VanDerWaalsContact O-N 3.16Å; P95-Y135 HydrophobicContact CB-CD1 3.95Å; P95-Y135 HydrophobicContact CB-CD2 4.22Å; P95-Y135 HydrophobicContact CB-CE1 4.01Å; P95-Y135 HydrophobicContact CB-CE2 4.25Å; P95-Y135 HydrophobicContact CB-CG 4.06Å; P95-Y135 HydrophobicContact CG-CD1 4.37Å; P95-Y135 HydrophobicContact CG-CD2 4.4Å; P95-Y135 HydrophobicContact CG-CE1 3.93Å; P95-Y135 HydrophobicContact CG-CE2 3.95Å
96T92.7Very high92.6Very high91 Ų9155 Ų5556%0.55831%0.305SS*.Hα-helixtrans-71.8-45.4178.4-46.90000111.9S94 S98 R99 N100S94-T96 PolarHBondContact O-N 2.85Å; T96-S98 VanDerWaalsContact C-N 3.31Å; T96-S98 PolarHBondContact O-N 2.88Å; T96-R99 PolarHBondContact O-N 3.02Å; T96-N100 WeakPolarHBondContact O-CB 3.37Å; T96-N100 VanDerWaalsContact O-CG 3.29Å; T96-N100 PolarHBondContact O-N 2.87Å; T96-N100 PolarHBondContact O-OD1 3.49Å
97E93.4Very high92.6Very high41 Ų4157.9 Ų57.919%0.19232%0.323CS..Hα-helixtrans-62.3-41.5176.6-72.4166.3143.900111.6M93 S94 N100 G101 T102 R106M93-E97 HydrophobicContact CB-CB 4.21Å; M93-E97 HydrophobicContact CE-CB 4.34Å; M93-E97 WeakPolarHBondContact CE-O 3.39Å; S94-E97 WeakPolarHBondContact CB-OE2 3.29Å; S94-E97 PolarHBondContact N-OE2 2.91Å; S94-E97 PolarHBondContact O-N 3.23Å; S94-E97 WeakPolarHBondContact OG-CB 3.43Å; S94-E97 WeakPolarHBondContact OG-CG 3.1Å; S94-E97 PolarHBondContact OG-N 3.34Å; S94-E97 PolarHBondContact OG-OE2 2.83Å; E97-N100 PolarHBondContact O-N 3.18Å; E97-G101 PolarHBondContact O-N 3.27Å; E97-T102 WeakPolarHBondContact CA-OG1 3.41Å; E97-T102 PolarHBondContact O-N 3.49Å; E97-R106 IonicContact OE1-CZ 3.61Å; E97-R106 IonicContact OE1-NH1 2.69Å; E97-R106 PolarHBondContact OE1-NH1 3.34Å; E97-R106 IonicContact OE1-NH2 2.76Å; E97-R106 PolarHBondContact OE1-NH2 3.36Å; E97-R106 IonicContact OE2-CZ 2.7Å; E97-R106 IonicContact OE2-NH1 2.6Å; E97-R106 PolarHBondContact OE2-NH1 2.63Å; E97-R106 IonicContact OE2-NH2 2.99Å
98S92.6Very high92.5Very high1 Ų161 Ų611%0.00733%0.334CS..Hα-helixtrans-59.6-49.5177.2-60.30000111.6M93 S94 T96 N100 G101 Q133 S136M93-S98 WeakPolarHBondContact CB-OG 3.28Å; S94-S98 WeakPolarHBondContact O-CB 3.44Å; S94-S98 PolarHBondContact O-N 3.42Å; S94-S98 PolarHBondContact O-OG 2.91Å; T96-S98 VanDerWaalsContact C-N 3.31Å; T96-S98 PolarHBondContact O-N 2.88Å; S98-N100 VanDerWaalsContact C-N 3.34Å; S98-N100 PolarHBondContact O-N 3.15Å; S98-G101 PolarHBondContact O-N 2.7Å; S98-Q133 PolarHBondContact OG-NE2 2.74Å; S98-S136 PolarHBondContact O-OG 3Å
99R90.9Very high92.5Very high172 Ų17263 Ų6365%0.64934%0.336SS*.Hα-helixtrans-64.1-37.5179.3-74.1170.2-177.8171.10.9112.8P95 T96 S136P95-R99 WeakPolarHBondContact O-CD 3.15Å; P95-R99 VanDerWaalsContact O-CG 3.27Å; P95-R99 WeakPolarHBondContact O-CG 2.92Å; P95-R99 PolarHBondContact O-N 2.95Å; P95-R99 VanDerWaalsContact O-N 3.16Å; T96-R99 PolarHBondContact O-N 3.02Å; R99-S136 WeakPolarHBondContact CA-OG 3.43Å; R99-S136 PolarHBondContact N-OG 2.88Å
100N90.8Very high92.6Very high114 Ų11459.7 Ų59.761%0.6132%0.315SS*.Hα-helixtrans-90.3-2.1-175.9-63.55.1000113.4T96 E97 S98 T102T96-N100 WeakPolarHBondContact O-CB 3.37Å; T96-N100 VanDerWaalsContact O-CG 3.29Å; T96-N100 PolarHBondContact O-N 2.87Å; T96-N100 PolarHBondContact O-OD1 3.49Å; E97-N100 PolarHBondContact O-N 3.18Å; S98-N100 VanDerWaalsContact C-N 3.34Å; S98-N100 PolarHBondContact O-N 3.15Å; N100-T102 HydrophobicContact CB-CG2 4.16Å; N100-T102 PolarHBondContact O-N 3.27Å
101G87.7Confident92.5Very high35 Ų3560.1 Ų60.136%0.36132%0.323SS..THydrogen-bonded Turntrans65.320-176.700000114.5E97 S98 M104E97-G101 PolarHBondContact O-N 3.27Å; S98-G101 PolarHBondContact O-N 2.7Å; G101-M104 WeakPolarHBondContact O-CG 3.4Å
102T89.8Confident92.2Very high70 Ų7060.3 Ų60.343%0.42932%0.322SS..THydrogen-bonded Turntrans-91.2144.2-17556.10000112.3M93 E97 N100 M104M93-T102 WeakPolarHBondContact CE-O 3.47Å; E97-T102 WeakPolarHBondContact CA-OG1 3.41Å; E97-T102 PolarHBondContact O-N 3.49Å; N100-T102 HydrophobicContact CB-CG2 4.16Å; N100-T102 PolarHBondContact O-N 3.27Å; T102-M104 VanDerWaalsContact C-N 3.26Å; T102-M104 PolarHBondContact O-N 2.91Å
103N87.6Confident92Very high91 Ų9167.7 Ų67.749%0.48736%0.362SS..THydrogen-bonded Turntrans57.728.5177.5-145.2-117.4000115.6N105 R106N103-N105 PolarHBondContact O-N 3.17Å; N103-R106 PolarHBondContact O-N 3.09Å; N103-R106 PolarHBondContact OD1-NE 2.89Å; N103-R106 PolarHBondContact OD1-NH2 3.48Å
104M89.8Confident91.9Very high42 Ų4272.2 Ų72.221%0.20738%0.383CS..THydrogen-bonded Turntrans-51.8-31.6-179.2-66.6177.271.900114.6N62 G64 M93 G101 T102 R106 I139N62-M104 CarbonylContact C-O 3.58Å; N62-M104 WeakPolarHBondContact CB-O 3.29Å; N62-M104 PolarHBondContact ND2-O 3.02Å; G64-M104 PolarHBondContact N-O 3.41Å; M93-M104 HydrophobicContact CE-CB 4.43Å; M93-M104 HydrophobicContact CE-CG 3.75Å; M93-M104 HydrophobicContact SD-CG 4.49Å; G101-M104 WeakPolarHBondContact O-CG 3.4Å; T102-M104 VanDerWaalsContact C-N 3.26Å; T102-M104 PolarHBondContact O-N 2.91Å; M104-R106 VanDerWaalsContact C-N 3.3Å; M104-R106 PolarHBondContact O-N 3.05Å; M104-I139 HydrophobicContact CE-CD1 4.27Å
105N92.1Very high91.9Very high101 Ų10170.8 Ų70.854%0.5437%0.372SS..THydrogen-bonded Turntrans-91.227.4-174.8-515.9000112.8N62 E63 N103 V107N62-N105 WeakPolarHBondContact O-CA 3.5Å; E63-N105 PolarHBondContact OE2-OD1 2.98Å; N103-N105 PolarHBondContact O-N 3.17Å; N105-V107 PolarHBondContact O-N 3.23Å
106R91.7Very high91.9Very high69 Ų6972.9 Ų72.926%0.2638%0.378SS..  trans-63124.8-176.1-177.2170.4-65.7155.6-12.8111.6N62 F92 E97 N103 M104N62-R106 WeakPolarHBondContact CB-O 3.25Å; N62-R106 PolarHBondContact N-O 3.11Å; F92-R106 VanDerWaalsContact O-CD 3.26Å; F92-R106 WeakPolarHBondContact O-CD 3.35Å; F92-R106 PolarHBondContact O-NH1 3.34Å; E97-R106 IonicContact OE1-CZ 3.61Å; E97-R106 IonicContact OE1-NH1 2.69Å; E97-R106 PolarHBondContact OE1-NH1 3.34Å; E97-R106 IonicContact OE1-NH2 2.76Å; E97-R106 PolarHBondContact OE1-NH2 3.36Å; E97-R106 IonicContact OE2-CZ 2.7Å; E97-R106 IonicContact OE2-NH1 2.6Å; E97-R106 PolarHBondContact OE2-NH1 2.63Å; E97-R106 IonicContact OE2-NH2 2.99Å; N103-R106 PolarHBondContact O-N 3.09Å; N103-R106 PolarHBondContact OD1-NE 2.89Å; N103-R106 PolarHBondContact OD1-NH2 3.48Å; M104-R106 VanDerWaalsContact C-N 3.3Å; M104-R106 PolarHBondContact O-N 3.05Å
107V94.2Very high91.7Very high60 Ų6075.5 Ų75.536%0.36438%0.381SS..EExtended strand (participates in β ladder)trans-91.4138.9170.6-176.70000109.8I60 N105 F109 F145I60-V107 CarbonylContact O-C 3.56Å; I60-V107 WeakPolarHBondContact O-CA 3.4Å; N105-V107 PolarHBondContact O-N 3.23Å; V107-F109 HydrophobicContact CG1-CD2 4.45Å; V107-F109 HydrophobicContact CG1-CE1 4.34Å; V107-F109 HydrophobicContact CG1-CE2 3.79Å; V107-F109 HydrophobicContact CG1-CZ 3.72Å; V107-F145 HydrophobicContact CG1-CZ 3.82Å; V107-F145 HydrophobicContact CG2-CE1 3.97Å; V107-F145 HydrophobicContact CG2-CZ 3.93Å
108R94.6Very high91.6Very high68 Ų6877.2 Ų77.226%0.25740%0.398SS..EExtended strand (participates in β ladder)trans-130.2148.6168.7-68.4-171.660.7-170.6-9.7110.9I60 S91 F92 F110I60-R108 PolarHBondContact N-O 3.48Å; I60-R108 PolarHBondContact O-N 2.95Å; S91-R108 PolarHBondContact O-NH1 3.2Å; F92-R108 HydrophobicContact CD1-CB 4.28Å; F92-R108 HydrophobicContact CD1-CG 3.83Å; F92-R108 HydrophobicContact CE1-CB 3.58Å; F92-R108 HydrophobicContact CE1-CG 3.66Å; F92-R108 HydrophobicContact CZ-CB 3.97Å; F92-R108 HydrophobicContact CZ-CG 4.25Å; R108-F110 HydrophobicContact CB-CD2 4.37Å; R108-F110 HydrophobicContact CB-CE2 3.47Å; R108-F110 VanDerWaalsContact CB-CE2 3.47Å; R108-F110 HydrophobicContact CB-CZ 3.66Å; R108-F110 HydrophobicContact CG-CZ 4.42Å; R108-F110 VanDerWaalsContact CZ-CE1 3.5Å
109F95.1Very high91.4Very high136 Ų13677.4 Ų77.460%0.59640%0.399SS*.EExtended strand (participates in β ladder)trans-117.5125.1179.7-57.8-90.1000109.4D59 V107 Q114D59-F109 HydrophobicContact CB-CD1 4.01Å; D59-F109 HydrophobicContact CB-CE1 4.2Å; D59-F109 WeakPolarHBondContact OD1-CD1 3.47Å; V107-F109 HydrophobicContact CG1-CD2 4.45Å; V107-F109 HydrophobicContact CG1-CE1 4.34Å; V107-F109 HydrophobicContact CG1-CE2 3.79Å; V107-F109 HydrophobicContact CG1-CZ 3.72Å; F109-Q114 PolarHBondContact O-NE2 2.83Å
110F95.4Very high91.3Very high1 Ų169.9 Ų69.90%0.00437%0.373CS..EExtended strand (participates in β ladder)trans-11691.3-175.3-58.7-92.3000109.6S57 I58 I60 L87 F92 R108 Q114 L115S57-F110 CarbonylContact C-O 3.59Å; S57-F110 WeakPolarHBondContact CA-O 3.34Å; S57-F110 WeakPolarHBondContact CB-O 3.07Å; I58-F110 HydrophobicContact CB-CB 4.36Å; I58-F110 PolarHBondContact N-O 2.6Å; I58-F110 WeakPolarHBondContact O-CB 3.45Å; I58-F110 WeakPolarHBondContact O-CD2 3.25Å; I58-F110 PolarHBondContact O-N 2.88Å; I60-F110 HydrophobicContact CB-CE2 4.27Å; I60-F110 HydrophobicContact CD1-CD2 4.19Å; I60-F110 HydrophobicContact CD1-CE2 3.88Å; I60-F110 HydrophobicContact CG1-CD2 4.22Å; I60-F110 HydrophobicContact CG1-CE2 4.03Å; L87-F110 HydrophobicContact CD1-CB 4.48Å; L87-F110 HydrophobicContact CD1-CD1 3.42Å; L87-F110 VanDerWaalsContact CD1-CD1 3.42Å; L87-F110 HydrophobicContact CD1-CE1 3.79Å; L87-F110 HydrophobicContact CD1-CG 4.07Å; L87-F110 HydrophobicContact CD2-CB 4.45Å; L87-F110 HydrophobicContact CD2-CD1 3.68Å; L87-F110 HydrophobicContact CD2-CD2 3.85Å; L87-F110 HydrophobicContact CD2-CE1 3.72Å; L87-F110 HydrophobicContact CD2-CE2 3.94Å; L87-F110 HydrophobicContact CD2-CG 3.73Å; L87-F110 HydrophobicContact CD2-CZ 3.86Å; L87-F110 HydrophobicContact CG-CD1 4.21Å; L87-F110 HydrophobicContact CG-CE1 4.33Å; F92-F110 HydrophobicContact CE1-CE2 4.34Å; F92-F110 HydrophobicContact CE1-CZ 4.46Å; F92-F110 HydrophobicContact CE2-CE2 4.35Å; F92-F110 AromaticContact CE2-CZ 3.9Å; F92-F110 HydrophobicContact CE2-CZ 3.9Å; F92-F110 AromaticContact CZ-CE2 3.59Å; F92-F110 HydrophobicContact CZ-CE2 3.59Å; F92-F110 AromaticContact CZ-CZ 3.56Å; F92-F110 HydrophobicContact CZ-CZ 3.56Å; R108-F110 HydrophobicContact CB-CD2 4.37Å; R108-F110 HydrophobicContact CB-CE2 3.47Å; R108-F110 VanDerWaalsContact CB-CE2 3.47Å; R108-F110 HydrophobicContact CB-CZ 3.66Å; R108-F110 HydrophobicContact CG-CZ 4.42Å; R108-F110 VanDerWaalsContact CZ-CE1 3.5Å; F110-Q114 HydrophobicContact CB-CB 4.43Å; F110-Q114 HydrophobicContact CD1-CB 4.25Å; F110-L115 HydrophobicContact CB-CD2 4.13Å
111G92.9Very high91.2Very high27 Ų2771.2 Ų71.228%0.27838%0.376SS..  trans-69.6172.1170.100000112.8N113 Q114G111-N113 PolarHBondContact O-N 3.25Å; G111-Q114 PolarHBondContact O-N 2.8Å
112P90.4Very high91.4Very high54 Ų5474.3 Ų74.335%0.35138%0.381SS..G310 helixtrans-59.7-26.9-168.926.7-39.4000113.9H56 Q114 L115H56-P112 WeakPolarHBondContact NE2-CG 3.41Å; H56-P112 WeakPolarHBondContact O-CA 3.11Å; H56-P112 WeakPolarHBondContact O-CD 3.1Å; P112-Q114 PolarHBondContact O-N 3.25Å; P112-L115 PolarHBondContact O-N 3.13Å
113N90.9Very high91.6Very high156 Ų15676.2 Ų76.283%0.83438%0.383SS*.G310 helixtrans-71.7-9.1177-64.1-18.2000114.1G111G111-N113 PolarHBondContact O-N 3.25Å
114Q91.5Very high91.9Very high96 Ų9672.4 Ų72.445%0.44936%0.362SS..G310 helixtrans-106.7-4175.3-70.3174.792.100112.7L87 F109 F110 G111 P112L87-Q114 WeakPolarHBondContact CD1-O 3.16Å; F109-Q114 PolarHBondContact O-NE2 2.83Å; F110-Q114 HydrophobicContact CB-CB 4.43Å; F110-Q114 HydrophobicContact CD1-CB 4.25Å; G111-Q114 PolarHBondContact O-N 2.8Å; P112-Q114 PolarHBondContact O-N 3.25Å
115L92.8Very high92.1Very high9 Ų971.6 Ų71.65%0.04736%0.358CS..SBendtrans-97.5153.2177.9-54.8-175.3000110.5V55 I58 L86 L87 F110 P112 K117 A120V55-L115 HydrophobicContact CG1-CD1 4.36Å; I58-L115 HydrophobicContact CD1-CD1 4.48Å; I58-L115 HydrophobicContact CD1-CD2 3.68Å; I58-L115 HydrophobicContact CG1-CD1 4.28Å; I58-L115 HydrophobicContact CG1-CD2 4.03Å; L86-L115 HydrophobicContact CD1-CB 4.19Å; L86-L115 HydrophobicContact CD1-CD1 4.38Å; L86-L115 CarbonylContact O-C 3.49Å; L86-L115 WeakPolarHBondContact O-CA 3.46Å; L87-L115 HydrophobicContact CB-CD2 4.16Å; L87-L115 HydrophobicContact CD1-CD2 4.22Å; F110-L115 HydrophobicContact CB-CD2 4.13Å; P112-L115 PolarHBondContact O-N 3.13Å; L115-K117 PolarHBondContact O-N 2.85Å; L115-A120 HydrophobicContact CB-CB 4.04Å
116Q93Very high92.2Very high97 Ų9768.7 Ų68.745%0.45334%0.34SS..  trans-68.1121.3178.1177.861.8-45.100110.5V85 L86 S118 A120V85-Q116 WeakPolarHBondContact O-CB 3.37Å; L86-Q116 PolarHBondContact O-N 3.34Å; Q116-S118 PolarHBondContact O-N 2.82Å; Q116-A120 WeakPolarHBondContact O-CB 3.43Å; Q116-A120 PolarHBondContact O-N 3Å
117K89.3Confident92.3Very high146 Ų14665.4 Ų65.464%0.63533%0.328SS*.THydrogen-bonded Turntrans-68-31.3-163.4-71.9-176.7-179.3175.70115.2L115 Q121L115-K117 PolarHBondContact O-N 2.85Å; K117-Q121 WeakPolarHBondContact O-CG 3.18Å; K117-Q121 PolarHBondContact O-NE2 2.98Å
118S89.9Confident92.3Very high77 Ų7763.2 Ų63.254%0.53831%0.313SS..THydrogen-bonded Turntrans-69.6-63.2177.7-45.50000109.1Q116 A120 Q121Q116-S118 PolarHBondContact O-N 2.82Å; S118-A120 VanDerWaalsContact C-N 3.28Å; S118-A120 PolarHBondContact O-N 3.13Å; S118-Q121 WeakPolarHBondContact O-CB 3.49Å; S118-Q121 PolarHBondContact O-N 2.85Å
119T89.6Confident92.4Very high5 Ų560 Ų603%0.03130%0.301CS..G310 helixtrans-53.8-38.7177.7-42.80000112.9V72 E84 L86 Q121 E122 W124V72-T119 HydrophobicContact CG2-CG2 3.27Å; E84-T119 HydrophobicContact CB-CG2 3.58Å; E84-T119 WeakPolarHBondContact OE2-CB 3.24Å; E84-T119 WeakPolarHBondContact OE2-CG2 3.46Å; E84-T119 PolarHBondContact OE2-OG1 2.85Å; L86-T119 HydrophobicContact CB-CG2 4.17Å; L86-T119 HydrophobicContact CD1-CG2 4.24Å; T119-Q121 VanDerWaalsContact C-N 3.28Å; T119-Q121 PolarHBondContact O-N 3.1Å; T119-E122 PolarHBondContact O-N 2.94Å; T119-W124 HydrophobicContact CG2-CZ2 3.82Å; T119-W124 PolarHBondContact O-NE1 2.96Å
120A89.4Confident92.5Very high13 Ų1354.1 Ų54.111%0.10728%0.276CS..G310 helixtrans-75.6-6.4177.500000115Q54 L86 L115 Q116 S118Q54-A120 VanDerWaalsContact CG-O 3.29Å; Q54-A120 WeakPolarHBondContact CG-O 3.45Å; Q54-A120 PolarHBondContact NE2-O 3.11Å; L86-A120 HydrophobicContact CD1-CB 3.65Å; L115-A120 HydrophobicContact CB-CB 4.04Å; Q116-A120 WeakPolarHBondContact O-CB 3.43Å; Q116-A120 PolarHBondContact O-N 3Å; S118-A120 VanDerWaalsContact C-N 3.28Å; S118-A120 PolarHBondContact O-N 3.13Å
121Q88.5Confident92.5Very high142 Ų14254.1 Ų54.166%0.66428%0.276SS*.G310 helixtrans-90.9-21.5170.6-80.9172.976.900112.8K117 S118 T119K117-Q121 WeakPolarHBondContact O-CG 3.18Å; K117-Q121 PolarHBondContact O-NE2 2.98Å; S118-Q121 WeakPolarHBondContact O-CB 3.49Å; S118-Q121 PolarHBondContact O-N 2.85Å; T119-Q121 VanDerWaalsContact C-N 3.28Å; T119-Q121 PolarHBondContact O-N 3.1Å
122E91.4Very high92.5Very high101 Ų10154 Ų5447%0.47227%0.271SS..SBendtrans-85.8165.8179.4-60.5-163.5-16300112.3T119 W124T119-E122 PolarHBondContact O-N 2.94Å; E122-W124 HydrophobicContact CB-CZ2 3.86Å
123K93Very high92.7Very high109 Ų10951.6 Ų51.647%0.47426%0.256SS..EExtended strand (participates in β ladder)trans-96.3142173.5-68.7-174.7171.8-155.30109.7E52 N74E52-K123 HydrophobicContact CB-CB 4.34Å; E52-K123 HydrophobicContact CB-CD 4.3Å; E52-K123 HydrophobicContact CG-CD 4.43Å; E52-K123 PolarHBondContact O-NZ 3.37Å; E52-K123 VanDerWaalsContact OE1-CD 3.28Å; E52-K123 WeakPolarHBondContact OE1-CD 3.36Å; E52-K123 IonicContact OE1-NZ 2.63Å; E52-K123 PolarHBondContact OE1-NZ 3.2Å; N74-K123 PolarHBondContact OD1-O 2.81Å
124W94.4Very high92.8Very high12 Ų1247.9 Ų47.95%0.04524%0.24CC..EExtended strand (participates in β ladder)trans-133.5150.3179.2-55.196.5000110.3F49 E52 E53 V72 G73 N74 E84 T119 E122F49-W124 WeakPolarHBondContact CD2-O 3.47Å; E52-W124 WeakPolarHBondContact CA-O 3.46Å; E53-W124 PolarHBondContact N-O 2.86Å; E53-W124 PolarHBondContact O-N 2.64Å; V72-W124 HydrophobicContact CB-CB 3.93Å; V72-W124 HydrophobicContact CB-CD2 3.93Å; V72-W124 HydrophobicContact CB-CE3 4.47Å; V72-W124 HydrophobicContact CB-CG 3.65Å; V72-W124 HydrophobicContact CG1-CB 4.45Å; V72-W124 HydrophobicContact CG1-CG 4.4Å; V72-W124 HydrophobicContact CG2-CB 4.4Å; V72-W124 HydrophobicContact CG2-CD2 3.55Å; V72-W124 HydrophobicContact CG2-CE3 4.26Å; V72-W124 HydrophobicContact CG2-CG 3.57Å; V72-W124 HydrophobicContact CG2-CZ2 4.19Å; G73-W124 VanDerWaalsContact C-CE3 3.48Å; N74-W124 WeakPolarHBondContact ND2-CZ3 3.45Å; E84-W124 HydrophobicContact CG-CH2 4.26Å; T119-W124 HydrophobicContact CG2-CZ2 3.82Å; T119-W124 PolarHBondContact O-NE1 2.96Å; E122-W124 HydrophobicContact CB-CZ2 3.86Å
125D93.8Very high92.8Very high24 Ų2447 Ų4713%0.12823%0.233CC..EExtended strand (participates in β ladder)trans-109.2-15.7174.473.630.7000113Q48 F49 G73 N74 S75Q48-D125 PolarHBondContact NE2-O 2.79Å; Q48-D125 PolarHBondContact NE2-OD1 3.41Å; F49-D125 PolarHBondContact N-O 2.91Å; G73-D125 PolarHBondContact O-N 2.84Å; N74-D125 VanDerWaalsContact C-OD1 3.23Å; S75-D125 WeakPolarHBondContact CA-OD1 3.46Å; S75-D125 WeakPolarHBondContact CB-OD2 3.45Å; S75-D125 PolarHBondContact N-OD1 2.97Å; S75-D125 PolarHBondContact N-OD2 3.18Å; S75-D125 PolarHBondContact OG-OD2 3.05Å
126R93.5Very high92.6Very high40 Ų4047.2 Ų47.215%0.15124%0.235CC..EExtended strand (participates in β ladder)trans-123.5149.7176.3-73.5176.8-176.2159.86.9112.8I10 L47 V72 G73 S75 A77 Y83I10-R126 HydrophobicContact CD1-CG 3.55Å; I10-R126 VanDerWaalsContact CD1-NE 3.33Å; L47-R126 WeakPolarHBondContact O-CA 3.5Å; V72-R126 WeakPolarHBondContact CA-O 3.32Å; G73-R126 PolarHBondContact N-O 2.92Å; G73-R126 WeakPolarHBondContact O-CA 3.42Å; G73-R126 WeakPolarHBondContact O-CB 3.36Å; G73-R126 PolarHBondContact O-N 3.06Å; S75-R126 VanDerWaalsContact CA-CZ 3.44Å; S75-R126 VanDerWaalsContact O-CZ 3.29Å; S75-R126 PolarHBondContact O-NH1 2.79Å; S75-R126 PolarHBondContact O-NH2 3.15Å; S75-R126 VanDerWaalsContact O-NH2 3.1Å; A77-R126 PolarHBondContact O-NH1 3.22Å; Y83-R126 HydrophobicContact CE1-CB 4.21Å
127V94.9Very high92.4Very high0 Ų050.3 Ų50.30%025%0.247CC..EExtended strand (participates in β ladder)trans-134.2127.6170.462.40000110.7I46 L47 F49 V70 L71 V72 I129 F148I46-V127 WeakPolarHBondContact CA-O 3.36Å; L47-V127 HydrophobicContact CB-CG1 3.89Å; L47-V127 HydrophobicContact CD1-CG1 4.39Å; L47-V127 PolarHBondContact N-O 2.96Å; L47-V127 PolarHBondContact O-N 2.82Å; F49-V127 HydrophobicContact CE1-CG1 3.91Å; F49-V127 HydrophobicContact CE2-CB 4.11Å; F49-V127 HydrophobicContact CE2-CG1 4.27Å; F49-V127 HydrophobicContact CZ-CB 3.76Å; F49-V127 HydrophobicContact CZ-CG1 3.64Å; V70-V127 HydrophobicContact CG1-CG2 3.29Å; L71-V127 CarbonylContact O-C 3.53Å; L71-V127 WeakPolarHBondContact O-CA 3.4Å; L71-V127 WeakPolarHBondContact O-CG2 3.48Å; V72-V127 HydrophobicContact CG1-CB 4.21Å; V72-V127 HydrophobicContact CG1-CG2 4.03Å; V127-I129 HydrophobicContact CG2-CG1 4.25Å; V127-F148 HydrophobicContact CB-CZ 4.19Å; V127-F148 HydrophobicContact CG1-CE1 4.44Å; V127-F148 HydrophobicContact CG1-CE2 3.85Å; V127-F148 HydrophobicContact CG1-CZ 3.72Å; V127-F148 HydrophobicContact CG2-CE1 3.77Å; V127-F148 HydrophobicContact CG2-CZ 3.58Å
128K95.1Very high92.2Very high15 Ų1550.4 Ų50.47%0.06525%0.254CS..EExtended strand (participates in β ladder)trans-106.4116.4175.2174.7175.7179.6-176.90108.6V45 I46 L71 D80 Y83 V130V45-K128 CarbonylContact O-C 3.43Å; V45-K128 WeakPolarHBondContact O-CA 3.18Å; I46-K128 HydrophobicContact CD1-CD 4.28Å; I46-K128 HydrophobicContact CD1-CG 4.49Å; I46-K128 HydrophobicContact CG1-CB 4.12Å; I46-K128 HydrophobicContact CG1-CD 4.33Å; I46-K128 HydrophobicContact CG1-CG 4.01Å; L71-K128 HydrophobicContact CB-CB 4.44Å; L71-K128 PolarHBondContact N-O 2.94Å; L71-K128 PolarHBondContact O-N 3.27Å; D80-K128 IonicContact OD1-NZ 2.88Å; D80-K128 PolarHBondContact OD1-NZ 2.94Å; D80-K128 IonicContact OD2-NZ 2.64Å; D80-K128 PolarHBondContact OD2-NZ 3Å; Y83-K128 HydrophobicContact CD1-CB 3.74Å; Y83-K128 HydrophobicContact CD1-CD 4.46Å; Y83-K128 HydrophobicContact CE1-CB 3.86Å; Y83-K128 HydrophobicContact CG-CB 4.42Å; Y83-K128 HydrophobicContact CG-CD 4.35Å; K128-V130 HydrophobicContact CD-CG2 4.46Å; K128-V130 HydrophobicContact CG-CG2 4.07Å
129I96.1Very high92.2Very high0 Ų048.5 Ų48.50%024%0.238CC..EExtended strand (participates in β ladder)trans-104.8126.7178.3-49.6164.2000108.2S44 V45 L47 I68 V70 V127 L143 V146 F148S44-I129 WeakPolarHBondContact CA-O 3.37Å; V45-I129 HydrophobicContact CG1-CB 4.12Å; V45-I129 HydrophobicContact CG1-CD1 4.43Å; V45-I129 PolarHBondContact N-O 3.16Å; V45-I129 PolarHBondContact O-N 3.46Å; L47-I129 HydrophobicContact CD1-CD1 3.98Å; I68-I129 HydrophobicContact CG2-CG2 3.69Å; V70-I129 HydrophobicContact CG1-CG1 4.32Å; V70-I129 HydrophobicContact CG2-CG1 4.48Å; V70-I129 HydrophobicContact CG2-CG2 4.27Å; V127-I129 HydrophobicContact CG2-CG1 4.25Å; I129-L143 HydrophobicContact CB-CD1 4.31Å; I129-L143 HydrophobicContact CD1-CD1 4.05Å; I129-L143 HydrophobicContact CG2-CD1 3.74Å; I129-V146 HydrophobicContact CD1-CB 4.03Å; I129-V146 HydrophobicContact CD1-CG1 3.7Å; I129-V146 HydrophobicContact CD1-CG2 3.9Å; I129-F148 HydrophobicContact CD1-CZ 4.19Å
130V95.8Very high92.3Very high13 Ų1349.6 Ų49.68%0.07925%0.248CC..EExtended strand (participates in β ladder)trans-116.2120.4-175.31790000108.6Q42 I68 E69 L71 K128Q42-V130 HydrophobicContact CG-CG1 3.63Å; I68-V130 CarbonylContact C-O 3.53Å; I68-V130 WeakPolarHBondContact CA-O 3.42Å; E69-V130 HydrophobicContact CB-CB 4.33Å; E69-V130 PolarHBondContact N-O 3.29Å; E69-V130 PolarHBondContact O-N 3.01Å; L71-V130 HydrophobicContact CD1-CB 4.39Å; L71-V130 HydrophobicContact CD1-CG2 3.63Å; K128-V130 HydrophobicContact CD-CG2 4.46Å; K128-V130 HydrophobicContact CG-CG2 4.07Å
131C95.6Very high92.5Very high0 Ų049 Ų490%024%0.243CC..EExtended strand (participates in β ladder)trans-112.5142.4-179.4-60.30000109.8Q42 T43 Y141Q42-C131 CarbonylContact C-O 3.59Å; Q42-C131 WeakPolarHBondContact CA-O 3.09Å; T43-C131 HydrophobicContact CG2-CB 3.91Å; T43-C131 PolarHBondContact N-O 2.9Å; T43-C131 PolarHBondContact O-N 3.28Å; C131-Y141 HydrophobicContact CB-CD2 4.31Å; C131-Y141 HydrophobicContact CB-CE2 4.1Å
132S94.8Very high92.8Very high25 Ų2542.2 Ų42.218%0.17521%0.211CC..EExtended strand (participates in β ladder)trans-142.2152.2172.665.80000112.9A66 F67A66-S132 PolarHBondContact N-O 3.07Å; F67-S132 PolarHBondContact N-O 3.25Å; F67-S132 VanDerWaalsContact N-O 3.13Å; F67-S132 PolarHBondContact O-N 3.2Å
133Q93.8Very high92.9Very high4 Ų437.4 Ų37.42%0.01919%0.188CC..  trans-140.671.7179.5-178.742.8-83.400110.5G64 S98 Y135 I139 Y141G64-Q133 PolarHBondContact O-NE2 3.49Å; S98-Q133 PolarHBondContact OG-NE2 2.74Å; Q133-Y135 PolarHBondContact O-N 3.23Å; Q133-Y135 VanDerWaalsContact OE1-N 3.12Å; Q133-I139 HydrophobicContact CG-CD1 4.07Å; Q133-I139 HydrophobicContact CG-CG1 4.24Å; Q133-Y141 HydrophobicContact CB-CD1 3.55Å; Q133-Y141 HydrophobicContact CB-CD2 3.97Å; Q133-Y141 HydrophobicContact CB-CE1 3.61Å; Q133-Y141 HydrophobicContact CB-CE2 4.01Å; Q133-Y141 HydrophobicContact CB-CG 3.73Å; Q133-Y141 HydrophobicContact CG-CD1 4.15Å; Q133-Y141 HydrophobicContact CG-CG 4.4Å
134P93.1Very high93Very high77 Ų7732.8 Ų32.850%0.517%0.17SC..THydrogen-bonded Turntrans-71-13.8-175.730.2-36000113.8F67F67-P134 HydrophobicContact CD2-CG 4.29Å; F67-P134 HydrophobicContact CE2-CG 4.05Å
135Y92.2Very high92.9Very high78 Ų7834.1 Ų34.131%0.30618%0.177SC..THydrogen-bonded Turntrans-93.1-18.1-172.9-53.1-57.6000114A66 F67 P95 Q133A66-Y135 HydrophobicContact CB-CD2 3.78Å; A66-Y135 HydrophobicContact CB-CE2 3.96Å; F67-Y135 AromaticContact CE2-CE2 3.6Å; F67-Y135 HydrophobicContact CE2-CE2 3.6Å; F67-Y135 AromaticContact CE2-CZ 3.86Å; F67-Y135 WeakPolarHBondContact CE2-OH 3.45Å; F67-Y135 HydrophobicContact CZ-CE2 4.01Å; F67-Y135 WeakPolarHBondContact CZ-OH 3.44Å; P95-Y135 HydrophobicContact CB-CD1 3.95Å; P95-Y135 HydrophobicContact CB-CD2 4.22Å; P95-Y135 HydrophobicContact CB-CE1 4.01Å; P95-Y135 HydrophobicContact CB-CE2 4.25Å; P95-Y135 HydrophobicContact CB-CG 4.06Å; P95-Y135 HydrophobicContact CG-CD1 4.37Å; P95-Y135 HydrophobicContact CG-CD2 4.4Å; P95-Y135 HydrophobicContact CG-CE1 3.93Å; P95-Y135 HydrophobicContact CG-CE2 3.95Å; Q133-Y135 PolarHBondContact O-N 3.23Å; Q133-Y135 VanDerWaalsContact OE1-N 3.12Å
136S86.8Confident93Very high14 Ų1433.3 Ų33.310%0.09817%0.173CC..  trans-140.3105.1-173-69.60000112.8S98 R99 N138S98-S136 PolarHBondContact O-OG 3Å; R99-S136 WeakPolarHBondContact CA-OG 3.43Å; R99-S136 PolarHBondContact N-OG 2.88Å; S136-N138 VanDerWaalsContact C-N 3.32Å; S136-N138 PolarHBondContact O-N 3.26Å
137K88.8Confident92.9Very high161 Ų16133.7 Ų33.770%0.718%0.175SC*.THydrogen-bonded Turntrans-82.6-5179.8-61.9179.6-177.2175.70114.4P38 G39P38-K137 CarbonylContact C-O 3.58Å; G39-K137 WeakPolarHBondContact CA-O 3.41Å; G39-K137 PolarHBondContact N-O 3.31Å
138N86.8Confident92.9Very high148 Ų14833.7 Ų33.779%0.79118%0.175SC*.THydrogen-bonded Turntrans-105.32.9-168.8-59.514.1000113.1S136S136-N138 VanDerWaalsContact C-N 3.32Å; S136-N138 PolarHBondContact O-N 3.26Å
139I88.6Confident92.8Very high38 Ų3834.2 Ų34.220%0.19518%0.178CC..SBendtrans-119.7141.7-179.462.6178.8000111.2P38 G39 M104 Q133P38-I139 WeakPolarHBondContact CA-O 3.34Å; G39-I139 PolarHBondContact N-O 2.83Å; G39-I139 VanDerWaalsContact N-O 3.11Å; M104-I139 HydrophobicContact CE-CD1 4.27Å; Q133-I139 HydrophobicContact CG-CD1 4.07Å; Q133-I139 HydrophobicContact CG-CG1 4.24Å
140A91.3Very high92.6Very high28 Ų2834.7 Ų34.723%0.23118%0.181CC..  trans-84.1131.5162.500000108.7P38P38-A140 HydrophobicContact CG-CB 4.45Å
141Y94.4Very high92.2Very high0 Ų035.8 Ų35.80%019%0.189CC..  trans-132.4167.1-171.465.4-87.2000111.6K34 A35 E40 K41 Q42 T43 E63 S65 C131 Q133K34-Y141 CarbonylContact C-O 3.59Å; K34-Y141 WeakPolarHBondContact CA-O 3.25Å; A35-Y141 WeakPolarHBondContact CB-O 3.45Å; A35-Y141 PolarHBondContact N-O 3.03Å; E40-Y141 VanDerWaalsContact O-CE1 3.23Å; E40-Y141 WeakPolarHBondContact O-CE1 3.23Å; E40-Y141 PolarHBondContact O-OH 2.84Å; K41-Y141 VanDerWaalsContact C-OH 3.29Å; K41-Y141 PolarHBondContact O-OH 3.19Å; Q42-Y141 WeakPolarHBondContact CA-OH 3.44Å; Q42-Y141 PolarHBondContact N-OH 3.38Å; T43-Y141 HydrophobicContact CG2-CD2 4.27Å; T43-Y141 HydrophobicContact CG2-CE2 3.75Å; E63-Y141 CarbonylContact O-C 3.52Å; E63-Y141 WeakPolarHBondContact O-CA 3.37Å; S65-Y141 WeakPolarHBondContact OG-CD2 3.28Å; C131-Y141 HydrophobicContact CB-CD2 4.31Å; C131-Y141 HydrophobicContact CB-CE2 4.1Å; Q133-Y141 HydrophobicContact CB-CD1 3.55Å; Q133-Y141 HydrophobicContact CB-CD2 3.97Å; Q133-Y141 HydrophobicContact CB-CE1 3.61Å; Q133-Y141 HydrophobicContact CB-CE2 4.01Å; Q133-Y141 HydrophobicContact CB-CG 3.73Å; Q133-Y141 HydrophobicContact CG-CD1 4.15Å; Q133-Y141 HydrophobicContact CG-CG 4.4Å
142G94.4Very high91.5Very high0 Ų039.8 Ų39.80%021%0.214CC..EExtended strand (participates in β ladder)trans168.4-130.217900000111.1N62 E63 S65N62-G142 PolarHBondContact OD1-O 3.15Å; E63-G142 PolarHBondContact N-O 3.39Å; E63-G142 VanDerWaalsContact N-O 3.09Å; E63-G142 PolarHBondContact O-N 3.15Å; S65-G142 PolarHBondContact OG-N 3.09Å; S65-G142 PolarHBondContact OG-O 2.9Å
143L94.8Very high90.4Very high0 Ų043.6 Ų43.60%023%0.233CC..EExtended strand (participates in β ladder)trans-130139.3-175.7-58.2172.9000110.9L24 W33 I60 I68 I129L24-L143 HydrophobicContact CD1-CD1 4.21Å; L24-L143 HydrophobicContact CD2-CB 3.9Å; W33-L143 HydrophobicContact CE3-CB 4.1Å; W33-L143 HydrophobicContact CE3-CD1 3.9Å; W33-L143 HydrophobicContact CE3-CG 3.88Å; W33-L143 HydrophobicContact CZ3-CD1 3.83Å; W33-L143 HydrophobicContact CZ3-CG 3.97Å; W33-L143 PolarHBondContact N-O 3.19Å; W33-L143 PolarHBondContact O-N 2.77Å; W33-L143 VanDerWaalsContact O-O 3.14Å; I60-L143 HydrophobicContact CG2-CD2 3.94Å; I68-L143 HydrophobicContact CD1-CD2 3.42Å; I68-L143 VanDerWaalsContact CD1-CD2 3.42Å; I68-L143 HydrophobicContact CG1-CD2 4.08Å; I68-L143 HydrophobicContact CG2-CD2 4.22Å; I129-L143 HydrophobicContact CB-CD1 4.31Å; I129-L143 HydrophobicContact CD1-CD1 4.05Å; I129-L143 HydrophobicContact CG2-CD1 3.74Å
144A93.6Very high88.7Confident11 Ų1153.5 Ų53.59%0.09128%0.276CS..EExtended strand (participates in β ladder)trans-76.5-50.7165.900000110.3R31 K32 G61R31-A144 VanDerWaalsContact O-O 3.06Å; K32-A144 HydrophobicContact CD-CB 4.08Å; K32-A144 HydrophobicContact CG-CB 4.16Å; G61-A144 PolarHBondContact O-N 3.32Å
145F93.6Very high86.7Confident41 Ų4155.7 Ų55.718%0.1829%0.288CS..EExtended strand (participates in β ladder)trans-154.5163.4174.766.8-94.7000111.3T29 D59 G61 V107 K147T29-F145 HydrophobicContact CG2-CD1 4.22Å; T29-F145 HydrophobicContact CG2-CE1 4.33Å; D59-F145 HydrophobicContact CB-CE2 4.35Å; G61-F145 PolarHBondContact N-O 3.45Å; G61-F145 PolarHBondContact O-N 3.18Å; V107-F145 HydrophobicContact CG1-CZ 3.82Å; V107-F145 HydrophobicContact CG2-CE1 3.97Å; V107-F145 HydrophobicContact CG2-CZ 3.93Å; F145-K147 HydrophobicContact CD2-CG 4.32Å
146V94.3Very high84.4Confident7 Ų758.3 Ų58.34%0.04231%0.307CS..EExtended strand (participates in β ladder)trans-135.9141.416563.90000108.6L6 L47 I58 D59 I60 I129 F148L6-V146 HydrophobicContact CD1-CG1 4.31Å; L47-V146 HydrophobicContact CD1-CG1 4.09Å; I58-V146 HydrophobicContact CG2-CG2 4.13Å; D59-V146 CarbonylContact O-C 3.4Å; D59-V146 WeakPolarHBondContact O-CA 3.41Å; I60-V146 HydrophobicContact CG1-CG2 4.36Å; I129-V146 HydrophobicContact CD1-CB 4.03Å; I129-V146 HydrophobicContact CD1-CG1 3.7Å; I129-V146 HydrophobicContact CD1-CG2 3.9Å; V146-F148 HydrophobicContact CB-CE2 4.32Å; V146-F148 HydrophobicContact CG1-CE2 3.91Å; V146-F148 HydrophobicContact CG1-CZ 4.45Å; V146-F148 HydrophobicContact CG2-CD2 4.27Å; V146-F148 HydrophobicContact CG2-CE1 4.17Å; V146-F148 HydrophobicContact CG2-CE2 3.49Å; V146-F148 VanDerWaalsContact CG2-CE2 3.49Å; V146-F148 HydrophobicContact CG2-CZ 3.42Å; V146-F148 VanDerWaalsContact CG2-CZ 3.42Å
147K93.3Very high82.6Confident47 Ų4762.4 Ų62.420%0.20433%0.333CS..EExtended strand (participates in β ladder)trans-132.3143.4171.6-66.5177169.5-76.70109.2E3 I58 D59 F145E3-K147 IonicContact OE1-NZ 2.6Å; E3-K147 PolarHBondContact OE1-NZ 3.16Å; E3-K147 IonicContact OE2-NZ 2.66Å; E3-K147 PolarHBondContact OE2-NZ 3.19Å; I58-K147 CarbonylContact C-O 3.58Å; I58-K147 WeakPolarHBondContact CA-O 3.08Å; I58-K147 WeakPolarHBondContact CG2-O 3.4Å; D59-K147 HydrophobicContact CB-CB 4.22Å; D59-K147 PolarHBondContact N-O 2.84Å; D59-K147 PolarHBondContact O-N 2.88Å; F145-K147 HydrophobicContact CD2-CG 4.32Å
148F94.3Very high80.3Confident1 Ų160.4 Ų60.40%0.00434%0.337CS..EExtended strand (participates in β ladder)trans-120142.1176.5-59.2-86.5000108E3 I4 L6 F49 V55 I58 V70 V127 I129 V146E3-F148 CarbonylContact C-O 3.46Å; E3-F148 WeakPolarHBondContact CA-O 3.47Å; I4-F148 HydrophobicContact CB-CB 4.12Å; I4-F148 HydrophobicContact CD1-CB 4.1Å; I4-F148 HydrophobicContact CG1-CB 4.31Å; I4-F148 PolarHBondContact N-O 2.73Å; L6-F148 HydrophobicContact CD2-CD2 4.17Å; L6-F148 HydrophobicContact CD2-CE2 4.15Å; F49-F148 HydrophobicContact CE1-CB 4.13Å; F49-F148 HydrophobicContact CE1-CD1 4.41Å; F49-F148 AromaticContact CE1-CD2 3.64Å; F49-F148 HydrophobicContact CE1-CD2 3.64Å; F49-F148 HydrophobicContact CE1-CE2 4.14Å; F49-F148 AromaticContact CE1-CG 3.8Å; F49-F148 HydrophobicContact CE1-CG 3.8Å; F49-F148 HydrophobicContact CZ-CD1 4.23Å; F49-F148 HydrophobicContact CZ-CD2 4.22Å; F49-F148 HydrophobicContact CZ-CG 4.06Å; V55-F148 HydrophobicContact CG1-CD1 4.03Å; V55-F148 HydrophobicContact CG2-CD1 4.5Å; I58-F148 HydrophobicContact CB-CD1 4.46Å; I58-F148 HydrophobicContact CD1-CD1 4.36Å; I58-F148 HydrophobicContact CD1-CE1 4.16Å; I58-F148 HydrophobicContact CG1-CD1 3.99Å; I58-F148 HydrophobicContact CG1-CE1 4.23Å; I58-F148 HydrophobicContact CG2-CD1 3.9Å; I58-F148 HydrophobicContact CG2-CE1 3.72Å; I58-F148 HydrophobicContact CG2-CZ 4.43Å; V70-F148 HydrophobicContact CG1-CE1 4.15Å; V127-F148 HydrophobicContact CB-CZ 4.19Å; V127-F148 HydrophobicContact CG1-CE1 4.44Å; V127-F148 HydrophobicContact CG1-CE2 3.85Å; V127-F148 HydrophobicContact CG1-CZ 3.72Å; V127-F148 HydrophobicContact CG2-CE1 3.77Å; V127-F148 HydrophobicContact CG2-CZ 3.58Å; I129-F148 HydrophobicContact CD1-CZ 4.19Å; V146-F148 HydrophobicContact CB-CE2 4.32Å; V146-F148 HydrophobicContact CG1-CE2 3.91Å; V146-F148 HydrophobicContact CG1-CZ 4.45Å; V146-F148 HydrophobicContact CG2-CD2 4.27Å; V146-F148 HydrophobicContact CG2-CE1 4.17Å; V146-F148 HydrophobicContact CG2-CE2 3.49Å; V146-F148 VanDerWaalsContact CG2-CE2 3.49Å; V146-F148 HydrophobicContact CG2-CZ 3.42Å; V146-F148 VanDerWaalsContact CG2-CZ 3.42Å
149H93.3Very high78.2Confident26 Ų2659.4 Ų59.412%0.1234%0.338CS..EExtended strand (participates in β ladder)trans-127.1132.8179.2-55-104.3000110.6M1 P2 H56 S57 D59M1-H149 HydrophobicContact CB-CB 3.97Å; M1-H149 HydrophobicContact CE-CB 3.69Å; P2-H149 WeakPolarHBondContact O-CA 3.4Å; P2-H149 WeakPolarHBondContact O-CB 3.25Å; H56-H149 PolarHBondContact N-O 3.23Å; S57-H149 PolarHBondContact N-O 3.02Å; S57-H149 PolarHBondContact O-N 2.88Å; D59-H149 IonicContact OD1-CD2 3.49Å; D59-H149 IonicContact OD1-NE2 2.95Å; D59-H149 IonicContact OD2-CD2 3.68Å; D59-H149 IonicContact OD2-CE1 3.76Å; D59-H149 IonicContact OD2-NE2 2.63Å; D59-H149 PolarHBondContact OD2-NE2 2.93Å
150S91.4Very high76Confident9 Ų963.2 Ų63.26%0.06337%0.368CS..PPolyproline II helixtrans-81.4163.4174.534.90000111.5M1 P2 E53 Q54M1-S150 VanDerWaalsContact CE-O 3.23Å; M1-S150 WeakPolarHBondContact CE-O 3.47Å; P2-S150 PolarHBondContact O-N 3.38Å; P2-S150 VanDerWaalsContact O-N 3.1Å; E53-S150 PolarHBondContact OE2-OG 3.45Å; E53-S150 VanDerWaalsContact OE2-OG 3.09Å; Q54-S150 WeakPolarHBondContact O-CA 3.42Å
151P87.9Confident73.5Confident37 Ų3766.6 Ų66.624%0.2439%0.39CS..PPolyproline II helixtrans-53.8150.9175.4-24.231.8000112.1Q54 H56 D153Q54-P151 HydrophobicContact CB-CG 4.33Å; Q54-P151 HydrophobicContact CG-CG 4.28Å; Q54-P151 WeakPolarHBondContact O-CD 3.41Å; H56-P151 HydrophobicContact CB-CG 4.07Å; P151-D153 PolarHBondContact O-N 3.33Å
152P80.2Confident71.1Confident83 Ų8372.3 Ų72.354%0.53943%0.428SS..PPolyproline II helixtrans-67.2116.6173.128-33.1000110.5K154P152-K154 PolarHBondContact O-N 3.12Å
153D72.5Confident68.4Low105 Ų10582.1 Ų82.156%0.56147%0.47SS*.PPolyproline II helixtrans-57.1135.3175.2-85.6-57.3000112.1P151 T155P151-D153 PolarHBondContact O-N 3.33Å; D153-T155 PolarHBondContact O-N 3.42Å
154K57.9Low65.8Low212 Ų21290.1 Ų90.192%0.92251%0.512SS*.THydrogen-bonded Turntrans-792.4-179.8-64.9-177.3-177.7174.50113.6P152P152-K154 PolarHBondContact O-N 3.12Å
155T50.7Low63.5Low124 Ų12495.8 Ų95.876%0.76155%0.546SS*.THydrogen-bonded Turntrans-126-5.5-166.240.40000114.8D153D153-T155 PolarHBondContact O-N 3.42Å
156D44.3Very low61.1Low132 Ų132103 Ų10371%0.70658%0.577SS**SBendtrans-87.2135.1171.2-107.3-21.7000111
157P47.4Very low58.7Low100 Ų100111 Ų11165%0.64962%0.619SS**PPolyproline II helixtrans-65.6148.4168.829.8-33.8000109.9
158P41.4Very low57.2Low119 Ų119111.2 Ų111.277%0.77364%0.635SS**PPolyproline II helixtrans-57.7130.3-175.823.4-34000110.9S160P158-S160 PolarHBondContact O-N 3.33Å
159P42.7Very low54.9Low127 Ų127120.3 Ų120.383%0.82568%0.677SS**PPolyproline II helixtrans-60.3124.9-172.522.7-33.3000110.3S161P159-S161 PolarHBondContact O-N 3.14Å
160S41.8Very low52.3Low118 Ų118128.6 Ų128.683%0.82571%0.713SS**  trans-59.7113.5-176.4600000110.4P158P158-S160 PolarHBondContact O-N 3.33Å
161S38.4Very low50.1Low99 Ų99139.3 Ų139.369%0.69275%0.752SS**  trans-56138.4-176.556.40000111.8P159 K163P159-S161 PolarHBondContact O-N 3.14Å; S161-K163 PolarHBondContact O-N 2.72Å
162P45.7Very low48Very low121 Ų121143.6 Ų143.679%0.78678%0.778SS**  trans-58.6135.9175.725.1-33.7000110.2L164P162-L164 PolarHBondContact O-N 2.9Å
163K37.9Very low46Very low206 Ų206148.6 Ų148.690%0.89679%0.791SS**  trans-58.7111.8-168.8-66.9172.3-177.81710111.3S161 T165S161-K163 PolarHBondContact O-N 2.72Å; K163-T165 PolarHBondContact O-N 3.24Å
164L38.6Very low44.2Very low168 Ų168150.5 Ų150.588%0.8880%0.801SS**  trans-59.5125.4179.9-16280.2000110.8P162 K166P162-L164 PolarHBondContact O-N 2.9Å; L164-K166 PolarHBondContact O-N 3.09Å
165T46.3Very low43Very low130 Ų130149.6 Ų149.680%0.79880%0.8SS**  trans-71.8127173.5400000110.2K163 L167K163-T165 PolarHBondContact O-N 3.24Å; T165-L167 PolarHBondContact O-N 3.44Å; T165-L167 VanDerWaalsContact O-N 3.1Å
166K42.4Very low42.1Very low193 Ų193149 Ų14984%0.83980%0.801SS**  trans-57.4106.2-170.7178.6-172.4176.6-175.70113.4L164L164-K166 PolarHBondContact O-N 3.09Å
167L44.3Very low42Very low173 Ų173149 Ų14991%0.90681%0.808SS**  trans-9490.5169.1-165.973000111.2T165T165-L167 PolarHBondContact O-N 3.44Å; T165-L167 VanDerWaalsContact O-N 3.1Å
168G62.5Low41.4Very low53 Ų53150.1 Ų150.155%0.54682%0.818SS.*SBendtrans80-142.7167.500000116.3
169Q45.2Very low41.5Very low192 Ų192150.6 Ų150.690%0.89783%0.825SS**SBendtrans-107.1-9.4-163.9-77.5-176.7-28.900115.7R171Q169-R171 PolarHBondContact O-N 2.73Å
170F39.1Very low41.3Very low199 Ų199147.6 Ų147.687%0.87382%0.817SS**  trans-72.1128.7-178.9-110.8-101000111.6
171R45.4Very low41.2Very low234 Ų234148.1 Ų148.188%0.88382%0.817SS**  trans-116.7100.2170.4-62.8-179.978.41796.1108.1Q169Q169-R171 PolarHBondContact O-N 2.73Å
172V44Very low41.5Very low128 Ų128148.5 Ų148.578%0.77682%0.82SS**  trans-73.3146.2162.4-177.30000107.7
173K37.6Very low41.4Very low187 Ų187150.3 Ų150.381%0.81382%0.822SS**  trans-122.6113.9-17516770.6-177.6-177.20107.2
174D35Very low42Very low146 Ų146147.1 Ų147.178%0.78181%0.81SS**  trans-68.5142.4172.5-59.4-83.5000111.3
175E31.7Very low41.9Very low193 Ų193145.1 Ų145.190%0.90281%0.808SS**  trans-124.8128170.8-172.8166.7109.200108.1
176S32.6Very low42Very low110 Ų110141.3 Ų141.377%0.76979%0.794SS**  trans-91.1155.8-175.641.40000111.8
177P42.3Very low42.6Very low133 Ų133135.4 Ų135.486%0.86478%0.777SS**  trans-83141.8-145.430-36.6000115.5
178S33.4Very low43Very low123 Ų123135 Ų13586%0.8678%0.775SS**  trans-110.7151.9155.1-173.20000109.3G180S178-G180 PolarHBondContact O-N 2.72Å
179S44.8Very low42.6Very low130 Ų130141.2 Ų141.291%0.90979%0.787SS**  trans-70.3125.4-165.9-62.60000113.5
180G37.9Very low42.7Very low64 Ų64140.9 Ų140.966%0.6678%0.783SS**  trans-159.8159.1173.800000111.8S178S178-G180 PolarHBondContact O-N 2.72Å
181P40.9Very low42.9Very low129 Ų129136.6 Ų136.684%0.83878%0.778SS**PPolyproline II helixtrans-71157.3-174.929.4-35.2000113.2L183P181-L183 PolarHBondContact O-N 2.84Å
182S43.2Very low42.9Very low106 Ų106135.3 Ų135.374%0.74177%0.773SS**PPolyproline II helixtrans-68126.9-170.443.80000114.2
183L44.4Very low42.7Very low159 Ų159136 Ų13683%0.83277%0.772SS**PPolyproline II helixtrans-78.4118.5171.5-68.5171.5000110.5P181P181-L183 PolarHBondContact O-N 2.84Å
184Q50.8Low42.5Very low140 Ų140135 Ų13565%0.65478%0.776SS**PPolyproline II helixtrans-83.5145172.6-70.9-68.8-12.100111.5G186 S187Q184-G186 PolarHBondContact O-N 2.78Å; Q184-S187 PolarHBondContact O-N 2.84Å
185P35.1Very low42.4Very low126 Ų126132.7 Ų132.782%0.81878%0.777SS**THydrogen-bonded Turntrans-55.5129.2171.8-24.534.8000111.7
186G50Low42.4Very low49 Ų49129 Ų12951%0.50577%0.768SS.*THydrogen-bonded Turntrans106.7-11.8-179.500000115.6Q184 L188 F189Q184-G186 PolarHBondContact O-N 2.78Å; G186-L188 PolarHBondContact O-N 2.66Å; G186-F189 PolarHBondContact O-N 2.77Å
187S54.9Low42.7Very low70 Ų70132.8 Ų132.849%0.4977%0.77SS.*THydrogen-bonded Turntrans-65.71.7-174.3-160.60000116.5Q184Q184-S187 PolarHBondContact O-N 2.84Å
188L52.9Low42.9Very low164 Ų164131.9 Ų131.986%0.85977%0.765SS**THydrogen-bonded Turntrans-87.5-7.8176.8-75.5172.1000114.5G186G186-L188 PolarHBondContact O-N 2.66Å
189F52.4Low42.7Very low184 Ų184131.2 Ų131.281%0.80776%0.76SS**SBendtrans-105.2-9.2-176.7-67.7-78.6000115.1G186G186-F189 PolarHBondContact O-N 2.77Å
190F47.5Very low42Very low184 Ų184130.9 Ų130.981%0.80775%0.752SS**SBendtrans-96.6-1.2-178.3-75.8-80.1000114.8R192F190-R192 VanDerWaalsContact C-N 3.34Å; F190-R192 PolarHBondContact O-N 3.49Å
191S44.6Very low41.5Very low109 Ų109133 Ų13376%0.76276%0.757SS**  trans-94.455.6179.1-63.10000112.7
192R45.7Very low41Very low207 Ų207133.8 Ų133.878%0.78175%0.753SS**  trans-138.1149.6166.6-170.964.275.6-168.63.2108.2F190F190-R192 VanDerWaalsContact C-N 3.34Å; F190-R192 PolarHBondContact O-N 3.49Å
193D39.9Very low40.4Very low144 Ų144137.5 Ų137.577%0.7776%0.756SS**SBendtrans66.264.1173.8-51.8-37.1000117.7
194N33Very low39.6Very low165 Ų165136 Ų13688%0.88275%0.753SS**  trans-154.690.9138.8-137.1-22.6000114.1
195A32.6Very low38.5Very low97 Ų97134.4 Ų134.480%0.80276%0.758SS**  trans-168.6102.6164.600000112.1
196T31.6Very low39.2Very low116 Ų116133.9 Ų133.971%0.71275%0.754SS**  trans-129.294.5-178.7-56.90000113.6
197K38.1Very low38.4Very low190 Ų190140.1 Ų140.183%0.82677%0.77SS**  trans69.3168.3150.7-62.5173.6-175.2170.40118
198P46.9Very low37.4Very low114 Ų114141.1 Ų141.174%0.7478%0.777SS**  cis-130.3-172.9-17.722.21.7000115
199S29.4Very low36.5Very low109 Ų109139.2 Ų139.276%0.76277%0.768SS**  trans88.9138.9160.186.70000116.9
200T29.7Very low35.7Very low122 Ų122137.7 Ų137.775%0.74876%0.761SS**  cis-153.1135.2-4.7-16.60000113.2
201S28.9Very low35.1Very low108 Ų108136.6 Ų136.676%0.75576%0.763SS**  trans63149.6157.774.40000118.5
202L30.2Very low34.7Very low146 Ų146136 Ų13676%0.76476%0.759SS**  cis-140.5140.921.9-77.5164.4000114.7
203K30Very low34.4Very low184 Ų184136.8 Ų136.880%0.876%0.763SS**  trans45.6109.6141.7-63.1-175.9176-178.60123.6
204V27.7Very low34.3Very low128 Ų128134.3 Ų134.378%0.77676%0.763SS**  56.9105.2120.1178.50000118.1
205S28.1Very low34.5Very low107 Ų107130.8 Ų130.875%0.74876%0.757SS**  64.2155.659.2-54.20000115.9
206P48.8Very low34.8Very low115 Ų115130.4 Ų130.475%0.74775%0.753SS**  cis-138.5169.6-25.137.1-20000115.6
207Q33.2Very low35.3Very low179 Ų179129.2 Ų129.284%0.83676%0.756SS**  trans175.1115.3133.5-95.9178.5-38.400107.4
208S34.5Very low35.2Very low91 Ų91127.7 Ų127.764%0.63676%0.756SS**  45.813190.670.90000114.6
209D33.2Very low34.7Very low125 Ų125131 Ų13167%0.66876%0.762SS**  cis-173.4162.12.1-119.620.6000108.1
210K35.8Very low34.8Very low152 Ų152131.1 Ų131.166%0.66177%0.769SS**  cis-166.1163.9-12-137.6-177.6-154.474.70110.1
211L34.6Very low34.8Very low160 Ų160136.4 Ų136.484%0.83878%0.775SS**  trans69.9149.3154.6-68.2170.1000123
212S35.8Very low34.9Very low98 Ų98134.7 Ų134.769%0.68578%0.775SS**  trans80.3117.6150.3-155.20000121.1A214S212-A214 WeakPolarHBondContact OG-CB 3.46Å; S212-A214 PolarHBondContact OG-N 2.88Å
213Y41Very low35Very low222 Ų222132 Ų13287%0.87177%0.768SS**SBendtrans-90.53170.6-166.4-106.5000112.9A215Y213-A215 PolarHBondContact O-N 2.88Å
214A38.1Very low35Very low93 Ų93128.6 Ų128.677%0.76977%0.767SS**THydrogen-bonded Turntrans-80.429.9-172.500000114.7S212S212-A214 WeakPolarHBondContact OG-CB 3.46Å; S212-A214 PolarHBondContact OG-N 2.88Å
215A35.9Very low35.3Very low90 Ų90131.4 Ų131.474%0.74477%0.772SS**THydrogen-bonded Turntrans-133.720.1-169.900000114.4Y213Y213-A215 PolarHBondContact O-N 2.88Å
216A39.8Very low35.5Very low89 Ų89131.6 Ų131.674%0.73677%0.773SS**SBendtrans-93.56.8177.600000114.3
217A42.5Very low35.5Very low92 Ų92132.2 Ų132.276%0.7678%0.777SS**SBendtrans-13169.5-17500000112
218L35.2Very low35.2Very low158 Ų158126.8 Ų126.883%0.82777%0.77SS**SBendtrans-173.7143.6153.8-104.5164.3000110.9
219Q35.5Very low35.1Very low184 Ų184132.1 Ų132.186%0.8679%0.785SS**  trans64.689.8165.4-57.4-174.358.100119.4
220A32Very low34.8Very low110 Ų110130.3 Ų130.391%0.90979%0.787SS**  trans-132.286.6143.500000109.2
221R29.5Very low34.6Very low233 Ų233128.1 Ų128.188%0.87979%0.791SS**  trans-95.5107.1-178.6173.2-176.5168.5-170.1-3.1110
222G30.8Very low34.4Very low73 Ų73126.5 Ų126.575%0.75379%0.787SS**  trans-110.8147.7167.200000111.1
223S33.1Very low34.2Very low90 Ų90126.7 Ų126.763%0.62979%0.789SS**  trans-149.6118.5-176.7-59.70000113.2
224S30.9Very low33.9Very low111 Ų111123.5 Ų123.578%0.77679%0.785SS**  trans66.3153.3160.977.40000116.8
225Q33.3Very low33.6Very low187 Ų187124.6 Ų124.687%0.87479%0.787SS**  cis-130.3-170.715.5-70.8-178.4000113.9
226S32.6Very low33.4Very low112 Ų112125.2 Ų125.278%0.78379%0.793SS**  trans-105.9-166.4-166.258.10000112.1
227P48.1Very low32.9Very low127 Ų127125.8 Ų125.883%0.82579%0.791SS**  cis-130.4179.92.642.9-25.2000115.3
228G27.5Very low32.9Very low66 Ų66127.5 Ų127.568%0.6879%0.794SS**  cis172.5-161.8-3.700000113.5
229Q31Very low32.6Very low203 Ų203127.1 Ų127.195%0.94979%0.788SS**  trans71.2135.5-173.8-64.9-171.8-4.200115.3
230A27.7Very low32.6Very low87 Ų87124.1 Ų124.172%0.71979%0.785SS**  cis-151.2177.91.600000113.8
231S32.7Very low32.8Very low106 Ų106124.5 Ų124.574%0.74178%0.778SS**  trans85.387.6154.2-53.90000122
232T29.6Very low32.8Very low125 Ų125118.3 Ų118.377%0.76778%0.777SS**  59.786.1127.456.90000123.3
233S31.5Very low32.8Very low103 Ų103124.4 Ų124.472%0.7278%0.782SS**  30.7145.6106.962.10000122.3
234I34.8Very low32.8Very low155 Ų155131 Ų13180%0.79579%0.793SS**  cis-162144.3-35.110.6159.3000106.7
235S31.9Very low32.9Very low116 Ų116135.6 Ų135.681%0.81180%0.8SS**  53.3153.4101.1-52.60000117.5
236A32.3Very low32.5Very low103 Ų103134.9 Ų134.985%0.85179%0.794SS**  cis-150.9-171.117.800000113.9
237S28.5Very low32.3Very low101 Ų101135.5 Ų135.571%0.70678%0.784SS**  trans-109.1164.4176.1-169.80000111.6
238P41.9Very low31.1Very low127 Ų127138.6 Ų138.683%0.82579%0.785SS**  -145.2174.698.636.3-18.5000116.8
239Q30.5Very low31.4Very low150 Ų150139.1 Ų139.170%0.70178%0.778SS**  trans-68.7154.6178.4-81.8-75.1-24.100113.8P241Q239-P241 VanDerWaalsContact OE1-CD 3.31Å
240P34.5Very low31.4Very low121 Ų121137.9 Ų137.979%0.78677%0.77SS**  -137.9165.66740.2-24.8000117
241P36.8Very low31.5Very low119 Ų119142.2 Ų142.277%0.77378%0.775SS**  trans-94.4122.6-174.834.8-30.9000113.9Q239Q239-P241 VanDerWaalsContact OE1-CD 3.31Å
242A29.6Very low31.5Very low102 Ų102146.3 Ų146.384%0.84378%0.775SS**  trans-111.2149.2170.400000111.9
243K31.1Very low31.6Very low201 Ų201148 Ų14887%0.87477%0.774SS**  trans-81.5139.4-173.1-59.5173.9-179.3176.40113
244R31.6Very low31.6Very low229 Ų229148.6 Ų148.686%0.86478%0.778SS**  trans149.9135.1153.9-84.3151-171.2179.72.1107.6
245K33.1Very low31.9Very low208 Ų208147 Ų14790%0.90478%0.777SS**  cis6886.717.8-143.3-176.4-170.6-174.40114.2
246F26.1Very low31.7Very low172 Ų172147.1 Ų147.175%0.75478%0.778SS**  trans-163.4150.4175.9-129.8-110.4000106.3
247E27Very low31.5Very low124 Ų124145.1 Ų145.158%0.57977%0.768SS**  cis-165.9156.9-23.3174.2-179.2-12100106.3
248F23.6Very low32.2Very low193 Ų193146.6 Ų146.685%0.84678%0.775SS**  trans-140.4149.7143-160.5-101.7000111.9
249S33.6Very low32.8Very low77 Ų77145.6 Ų145.654%0.53877%0.768SS.*  trans-52.5147.7-170.3-50.70000115
250K31.9Very low33.6Very low176 Ų176144.3 Ų144.377%0.76577%0.773SS**  cis90.9102.523-170.9-176.7-179.5174.20115.8
251E29.2Very low33.5Very low179 Ų179144 Ų14484%0.83677%0.77SS**  trans-143.3109157-167.4115.396.500105
252R31.8Very low33.3Very low192 Ų192147 Ų14773%0.72577%0.77SS**  52.1129.482.2-110.9-166.7175-103.6-1.7112.8
253Q32.4Very low33.3Very low160 Ų160150.9 Ų150.975%0.74877%0.768SS**  cis-142.7167.320.5-48.2-167.11500113.7
254S31.3Very low33.2Very low115 Ų115149.1 Ų149.180%0.80477%0.765SS**  trans-148.2148.9166.460.40000111.4
255P41.2Very low33.4Very low122 Ų122143.3 Ų143.379%0.79276%0.76SS**  -143.2172122.237.8-23.8000112.1
256S28Very low34Very low118 Ų118139.6 Ų139.683%0.82576%0.756SS**  cis-167.5176.3-20.351.50000109.3
257G27.9Very low34Very low62 Ų62135.1 Ų135.164%0.63976%0.759SS**  trans-125.6-151.116800000111.9
258P43.8Very low33.9Very low131 Ų131133.1 Ų133.185%0.85177%0.772SS**  cis-130.1-117.1-6.727.10000114.8
259P53.7Low34.3Very low106 Ų106129.6 Ų129.669%0.68877%0.771SS**  trans-119.1-175.1-130.841.7-22.8000115.7
260P47.5Very low34.9Very low123 Ų123131.8 Ų131.880%0.79978%0.783SS**  -149.4-141.897.141-21.4000115.4
261T32.5Very low34.9Very low116 Ų116129.9 Ų129.971%0.71278%0.777SS**  trans-146.4170.5-152.860.20000116.3
262K33Very low35.1Very low180 Ų180127.6 Ų127.678%0.78378%0.776SS**  trans98.6126.1150.5-71.6168.8-178.4172.50122.5
263K30.1Very low35.2Very low185 Ų185126.3 Ų126.380%0.80478%0.775SS**  trans67165.5142.6-65.6-168.7174.8-1670117.1
264M28.5Very low35.2Very low163 Ų163123.3 Ų123.380%0.80378%0.778SS**  cis-157.3163.414.4-145.7141.760.800113.1
265S35.3Very low35.1Very low108 Ų108122 Ų12276%0.75577%0.774SS**  trans-88.4167.1161.6-32.10000110.6
266P45.8Very low34.6Very low129 Ų129121.6 Ų121.684%0.83877%0.769SS**  -135-165.75042.6-24.5000113.1
267G26.4Very low35.3Very low78 Ų78121.2 Ų121.280%0.80476%0.764SS**  cis116.9121.7-6.300000115.4
268G24.7Very low35.3Very low83 Ų83125.9 Ų125.986%0.85677%0.767SS**  trans170.2154.4173.800000116
269S32.6Very low34.6Very low118 Ų118129.5 Ų129.583%0.82577%0.765SS**  trans-121.9166.5172.4-52.60000110.6
270P46.3Very low33.5Very low123 Ų123133.5 Ų133.580%0.79977%0.772SS**  -133.815896.510.712.4000112.4
271E31.8Very low33.1Very low136 Ų136133.6 Ų133.664%0.63677%0.772SS**  cis102.4121.534.8-160.8-148.3126.900112.9K273E271-K273 WeakPolarHBondContact OE1-CE 3.39Å; E271-K273 IonicContact OE1-NZ 2.77Å; E271-K273 PolarHBondContact OE1-NZ 3.07Å
272T33.1Very low33.2Very low131 Ų131133.2 Ų133.280%0.80478%0.775SS**  trans-162.2-141.2145.89.40000112
273K32.8Very low34.2Very low166 Ų166130.1 Ų130.172%0.72277%0.772SS**  trans-157.5157.1-154.9-81.4112.9-175.91780109.9E271E271-K273 WeakPolarHBondContact OE1-CE 3.39Å; E271-K273 IonicContact OE1-NZ 2.77Å; E271-K273 PolarHBondContact OE1-NZ 3.07Å
274A32Very low34.1Very low97 Ų97128.2 Ų128.280%0.80278%0.776SS**  cis-159.4-155.4-4.900000107.4
275A30.2Very low34.2Very low88 Ų88124.1 Ų124.173%0.72778%0.776SS**  cis-154.6-109.612.700000115.3
276T29.7Very low33.9Very low112 Ų112125.3 Ų125.369%0.68778%0.779SS**  trans-162.6171.2-151.544.60000111.2
277P42.8Very low33.4Very low111 Ų111125.4 Ų125.472%0.72178%0.779SS**  cis-123.8147.411.422.51.8000116.3
278K28.9Very low33.5Very low159 Ų159126.8 Ų126.869%0.69178%0.776SS**  63.3122.181.2-57.9-175.1179.3-177.60117.3
279Y28.4Very low33.8Very low208 Ų208130 Ų13082%0.81677%0.773SS**  -176.716195.2-110.7-85.2000114.9
280K30.2Very low33.7Very low190 Ų190129.5 Ų129.583%0.82677%0.77SS**  trans-139.6148.2167.2-98.7-172.1178.5-1780105.9
281P40.8Very low32.9Very low124 Ų124129.9 Ų129.981%0.80577%0.77SS**  -160.8-162.874.144.2-21.9000116.3
282S33Very low32.9Very low109 Ų109128.5 Ų128.576%0.76278%0.782SS**  trans-110.4-172.1164.3-27.30000109.5
283P54.9Low32.6Very low114 Ų114131.6 Ų131.674%0.7478%0.784SS**  cis-138.7-162.9-829.5-3.3000114.8
284V28.8Very low32.5Very low146 Ų146128.6 Ų128.689%0.88579%0.79SS**  trans82.4131.8160.1-171.50000119.2
285G29.4Very low32.4Very low77 Ų77128.9 Ų128.979%0.79479%0.787SS**  trans164.4115.416100000115.8
286T29.7Very low32.5Very low133 Ų133130.2 Ų130.282%0.81679%0.791SS**  trans-99156.8166.3-12.80000109.8
287P35.7Very low32.5Very low131 Ų131128.9 Ų128.985%0.85179%0.791SS**  -144.1-159.68538.4-19.6000113.5
288S27.4Very low31.9Very low106 Ų106133.1 Ų133.174%0.74180%0.798SS**  trans-152.7-178.8-168-169.10000113
289L30.7Very low31.7Very low151 Ų151134.2 Ų134.279%0.79180%0.803SS**  trans82.3117.5162-66.2157.4000120.9
290S30.7Very low31.7Very low107 Ų107128.8 Ų128.875%0.74880%0.795SS**  -158.8111.7122.3-4.50000108.2
291T30.3Very low31.7Very low131 Ų131124.2 Ų124.280%0.80479%0.793SS**  53.8129.399.1600000114.4
292A31.7Very low31.3Very low108 Ų108124.9 Ų124.989%0.89379%0.785SS**  cis-1301774700000116.4
293K27.7Very low31.2Very low195 Ų195126.9 Ų126.985%0.84878%0.78SS**  trans-144.3131.6-170171.8-172.2179.8-178.10108.8
294A29.1Very low29.9Very low103 Ų103127.9 Ų127.985%0.85177%0.773SS**  trans-139.3137.1170.900000110.3
295S30Very low29.9Very low104 Ų104129.1 Ų129.173%0.72777%0.766SS**  trans-152.7123.1-172.458.60000112.6
296S32.2Very low29.8Very low115 Ų115131.1 Ų131.180%0.80476%0.755SS**  trans-158.1138.8157.551.40000107.9
297A29.5Very low29.6Very low84 Ų84130.6 Ų130.669%0.69476%0.757SS**  cis92.9119.416.700000116
298K30.1Very low29.5Very low201 Ų201133.1 Ų133.187%0.87476%0.757SS**  trans73.6155.4162.1-64.4169.4-175.1172.10115.8
299K26.3Very low29.5Very low181 Ų181134 Ų13479%0.78776%0.764SS**  cis-178160.9-18.6177.7-173.1178.2-166.80108.3
300S27.4Very low29.3Very low95 Ų95136.1 Ų136.166%0.66477%0.767SS**  trans74.6135.8167.61.30000114.5
301A30.9Very low29.7Very low93 Ų93136.3 Ų136.377%0.76977%0.765SS**  cis79.5146.549.700000112.3
302E30.9Very low29.6Very low138 Ų138136.7 Ų136.765%0.64576%0.758SS**  cis-160.5162.442.4-74.7-162.1112.600115.9
303K31.2Very low29.8Very low152 Ų152137.7 Ų137.766%0.66176%0.755SS**  trans63164.1142.2-74.1164.6-173.5154.60118.6
304K29Very low30Very low135 Ų135135.8 Ų135.859%0.58775%0.747SS**  cis-152.9177.9-20.2-119.5171.2178.5-115.70105.8E306K304-E306 IonicContact NZ-OE1 3.36Å; K304-E306 PolarHBondContact NZ-OE1 2.89Å; K304-E306 IonicContact NZ-OE2 2.72Å; K304-E306 PolarHBondContact NZ-OE2 2.95Å
305K27.3Very low30.3Very low171 Ų171136.6 Ų136.674%0.74374%0.743SS**  cis-158.3135.920.6-135.7161.4177.3-166.10106
306E28.4Very low30.1Very low119 Ų119140 Ų14056%0.55675%0.745SS**  79.5113.152.8167.2-165.3-11000115K304K304-E306 IonicContact NZ-OE1 3.36Å; K304-E306 PolarHBondContact NZ-OE1 2.89Å; K304-E306 IonicContact NZ-OE2 2.72Å; K304-E306 PolarHBondContact NZ-OE2 2.95Å
307S25.7Very low30.3Very low123 Ų123141.9 Ų141.986%0.8675%0.745SS**  trans-154.8149.9153.253.90000109.6
308Q32.4Very low30.3Very low183 Ų183148.1 Ų148.186%0.85576%0.757SS**  trans-140.1158.3-168.5-64-179.2-13.400113.5
309S27.8Very low30.3Very low125 Ų125144.9 Ų144.987%0.87475%0.754SS**  trans-155.9171.9148.257.30000111.8
310K27.1Very low30.5Very low196 Ų196145.8 Ų145.885%0.85276%0.758SS**  trans-154.1173-158.6-145.8-157173-175.90108.1
311P39.3Very low30.9Very low110 Ų110146.7 Ų146.771%0.71476%0.764SS**  cis-129.1-174.1-11.6216.1000116.4
312E27.3Very low31.2Very low139 Ų139151.9 Ų151.965%0.6577%0.769SS**  trans-33.9167.5165.5-84.2-165.6101.500121.9K314E312-K314 IonicContact OE1-NZ 2.66Å; E312-K314 PolarHBondContact OE1-NZ 2.76Å
313P36.6Very low31.5Very low129 Ų129150.6 Ų150.684%0.83878%0.775SS**  cis-140.5-173.939.441.3-20.3000120.3
314K32.1Very low32.2Very low155 Ų155152.3 Ų152.367%0.67479%0.786SS**  trans-101169.7-166.4-44.9-178.2177.977.30114.4E312E312-K314 IonicContact OE1-NZ 2.66Å; E312-K314 PolarHBondContact OE1-NZ 2.76Å
315P34.9Very low33Very low120 Ų120154.6 Ų154.678%0.77980%0.798SS**  -140.9124.788.935.8-20.3000114.9
316K26.4Very low34.2Very low177 Ų177155.8 Ų155.877%0.7781%0.807SS**  84.2109.2100.1-73.2-173.7177.9179.10117.8
317L35.8Very low36.1Very low154 Ų154154.4 Ų154.481%0.80681%0.806SS**  trans61.9109.4133.9-62.6165.5000120.8
318K29.8Very low38.6Very low214 Ų214151.3 Ų151.393%0.9378%0.783SS**  -130.3147.8128.3-78.2-168.5177.3178.90109.9
319T29.4Very low40.8Very low133 Ų133145 Ų14582%0.81675%0.753SS**PPolyproline II helixtrans-82.8142-171.6-51.10000111.4S321T319-S321 PolarHBondContact O-N 2.83Å
320K31.5Very low43.3Very low201 Ų201144.2 Ų144.287%0.87474%0.735SS**PPolyproline II helixtrans-66.7124.6172.8-64.5-174.2177.6-1730110.5
321S34.2Very low46Very low113 Ų113140.7 Ų140.779%0.7972%0.717SS**PPolyproline II helixtrans-63.9155.3157.741.70000110T319T319-S321 PolarHBondContact O-N 2.83Å
322K37.6Very low48.1Very low203 Ų203136.2 Ų136.288%0.88369%0.687SS**PPolyproline II helixtrans-75.9130.5175.1-66.7178.8179.9177.50108.9E324K322-E324 PolarHBondContact O-N 2.92Å
323S37.3Very low50.9Low110 Ų110129.7 Ų129.777%0.76966%0.656SS**PPolyproline II helixtrans-70.6117.4165.4520000109.2
324E45.8Very low53.2Low188 Ų188129 Ų12988%0.87964%0.642SS**PPolyproline II helixtrans-68.1138169.4-63-169.7142.700109.7K322K322-E324 PolarHBondContact O-N 2.92Å
325Q46.9Very low55.6Low183 Ų183124.7 Ų124.786%0.85564%0.641SS**PPolyproline II helixtrans-82.8121.9-178.7-68.2171.5-4300108.5V327Q325-V327 PolarHBondContact O-N 3.02Å
326Q52.3Low58.3Low197 Ų197119.4 Ų119.492%0.92161%0.607SS**  trans-63.4106.6174-72.9-178-17.400109.5
327V67.6Low61.5Low89 Ų89111.7 Ų111.754%0.53957%0.574SS.*  trans-68.2129.2171.3178.70000107.6Q325 R331Q325-V327 PolarHBondContact O-N 3.02Å; V327-R331 HydrophobicContact CG1-CB 3.74Å
328P78.3Confident64.3Low58 Ų58104.5 Ų104.538%0.37754%0.536SS..  trans-64.2145178.827.8-35.2000110.4H330 R331P328-H330 VanDerWaalsContact C-N 3.25Å; P328-H330 PolarHBondContact O-N 3.1Å; P328-H330 VanDerWaalsContact O-N 3.1Å; P328-R331 HydrophobicContact CG-CB 4.33Å; P328-R331 HydrophobicContact CG-CG 4.04Å; P328-R331 PolarHBondContact O-N 3.23Å
329F78.4Confident67.3Low51 Ų5194.3 Ų94.322%0.22449%0.492CS..G310 helixtrans-51.3-40.2-171.4-176.5-121.3000113.9R331 L332 E357 M358 H403 K406F329-R331 PolarHBondContact O-N 2.97Å; F329-L332 HydrophobicContact CD2-CD2 4.38Å; F329-L332 HydrophobicContact CE2-CD2 4.37Å; F329-L332 VanDerWaalsContact O-CB 3.24Å; F329-L332 WeakPolarHBondContact O-CB 3.37Å; F329-L332 PolarHBondContact O-N 3.25Å; F329-L332 VanDerWaalsContact O-N 3.1Å; F329-E357 HydrophobicContact CD1-CG 4.43Å; F329-E357 HydrophobicContact CE1-CG 3.88Å; F329-M358 HydrophobicContact CD2-CG 4.44Å; F329-M358 HydrophobicContact CE1-CG 4.47Å; F329-M358 HydrophobicContact CE2-CG 3.72Å; F329-M358 HydrophobicContact CE2-SD 4.38Å; F329-M358 HydrophobicContact CZ-CG 3.75Å; F329-M358 CarbonylContact O-C 3.55Å; F329-M358 WeakPolarHBondContact O-CA 3.45Å; F329-H403 AromaticContact CZ-CD2 3.78Å; F329-K406 HydrophobicContact CD2-CB 3.91Å; F329-K406 HydrophobicContact CD2-CD 4.48Å; F329-K406 HydrophobicContact CD2-CG 4.1Å; F329-K406 HydrophobicContact CE2-CB 3.87Å; F329-K406 HydrophobicContact CE2-CD 4.35Å; F329-K406 HydrophobicContact CE2-CG 3.71Å; F329-K406 HydrophobicContact CZ-CG 4.34Å
330H81.4Confident70.4Confident109 Ų10988 Ų8851%0.50545%0.454SS..G310 helixtrans-68.46.6175.668.7-101.2000115.6P328 E357 G359P328-H330 VanDerWaalsContact C-N 3.25Å; P328-H330 PolarHBondContact O-N 3.1Å; P328-H330 VanDerWaalsContact O-N 3.1Å; H330-E357 WeakPolarHBondContact CA-O 3.37Å; H330-G359 VanDerWaalsContact O-CA 3.25Å; H330-G359 WeakPolarHBondContact O-CA 3.49Å
331R83.4Confident73.2Confident121 Ų12179 Ų7946%0.45742%0.415SS..G310 helixtrans-127.54.9173.5-58.8-175-168.4-142.62.8113.2V327 P328 F329 M333 E334V327-R331 HydrophobicContact CG1-CB 3.74Å; P328-R331 HydrophobicContact CG-CB 4.33Å; P328-R331 HydrophobicContact CG-CG 4.04Å; P328-R331 PolarHBondContact O-N 3.23Å; F329-R331 PolarHBondContact O-N 2.97Å; R331-M333 VanDerWaalsContact C-N 3.27Å; R331-M333 PolarHBondContact O-N 2.87Å; R331-E334 HydrophobicContact CB-CB 4.11Å; R331-E334 WeakPolarHBondContact CB-OE2 3.33Å; R331-E334 WeakPolarHBondContact CD-OE2 3.13Å; R331-E334 VanDerWaalsContact O-CB 3.23Å; R331-E334 WeakPolarHBondContact O-CB 3.2Å; R331-E334 PolarHBondContact O-N 3.09Å
332L83.9Confident75.8Confident17 Ų1775.3 Ų75.39%0.08940%0.395CS..THydrogen-bonded Turntrans-56.7-43.5-177.4-165.277.1000111.9F329 M358 K406 K408F329-L332 HydrophobicContact CD2-CD2 4.38Å; F329-L332 HydrophobicContact CE2-CD2 4.37Å; F329-L332 VanDerWaalsContact O-CB 3.24Å; F329-L332 WeakPolarHBondContact O-CB 3.37Å; F329-L332 PolarHBondContact O-N 3.25Å; F329-L332 VanDerWaalsContact O-N 3.1Å; L332-M358 HydrophobicContact CB-CB 4.36Å; L332-M358 HydrophobicContact CD2-CG 4.14Å; L332-M358 HydrophobicContact CD2-SD 3.74Å; L332-M358 PolarHBondContact N-O 2.82Å; L332-M358 VanDerWaalsContact N-O 3.15Å; L332-K406 WeakPolarHBondContact CD1-O 3.23Å; L332-K408 HydrophobicContact CD1-CB 4.29Å; L332-K408 HydrophobicContact CG-CB 4.14Å; L332-K408 VanDerWaalsContact O-CD 3.23Å; L332-K408 WeakPolarHBondContact O-CD 3.38Å; L332-K408 WeakPolarHBondContact O-CE 3.37Å; L332-K408 PolarHBondContact O-NZ 3.21Å
333M85.4Confident78.2Confident1 Ų166.7 Ų66.71%0.00536%0.358CS..THydrogen-bonded Turntrans-104.920.9176.4-62.2-176.379.700112.5R331 G335 V336 M358 A360 W398 V399R331-M333 VanDerWaalsContact C-N 3.27Å; R331-M333 PolarHBondContact O-N 2.87Å; M333-G335 PolarHBondContact O-N 3.04Å; M333-V336 HydrophobicContact CB-CB 4.27Å; M333-V336 HydrophobicContact CB-CG2 4.18Å; M333-V336 HydrophobicContact CE-CB 4.45Å; M333-V336 HydrophobicContact CE-CG1 4.12Å; M333-V336 HydrophobicContact CE-CG2 4.4Å; M333-V336 VanDerWaalsContact O-CB 3.29Å; M333-V336 WeakPolarHBondContact O-CB 3.18Å; M333-V336 WeakPolarHBondContact O-CG2 3.34Å; M333-V336 PolarHBondContact O-N 3.16Å; M333-M358 HydrophobicContact CB-CB 4.22Å; M333-M358 HydrophobicContact CG-CB 3.91Å; M333-M358 HydrophobicContact CG-SD 4.4Å; M333-M358 PolarHBondContact N-O 3.4Å; M333-M358 HydrophobicContact SD-CB 3.91Å; M333-M358 HydrophobicContact SD-CE 3.5Å; M333-M358 WeakPolarHBondContact SD-CE 3.46Å; M333-M358 HydrophobicContact SD-SD 3.9Å; M333-A360 HydrophobicContact CB-CB 3.82Å; M333-A360 HydrophobicContact CE-CB 4.43Å; M333-A360 HydrophobicContact SD-CB 4.38Å; M333-W398 HydrophobicContact CE-CE3 4.22Å; M333-W398 HydrophobicContact CE-CH2 3.4Å; M333-W398 HydrophobicContact CE-CZ2 3.92Å; M333-W398 HydrophobicContact CE-CZ3 3.56Å; M333-V399 HydrophobicContact CE-CG2 4.32Å
334E84.3Confident80.6Confident116 Ų11669.2 Ų69.254%0.54236%0.358SS..THydrogen-bonded Turntrans-54.7131.7174.3-171.2167.1-154.800110R331R331-E334 HydrophobicContact CB-CB 4.11Å; R331-E334 WeakPolarHBondContact CB-OE2 3.33Å; R331-E334 WeakPolarHBondContact CD-OE2 3.13Å; R331-E334 VanDerWaalsContact O-CB 3.23Å; R331-E334 WeakPolarHBondContact O-CB 3.2Å; R331-E334 PolarHBondContact O-N 3.09Å
335G83.8Confident82.3Confident63 Ų6366.5 Ų66.565%0.64935%0.349SS*.THydrogen-bonded Turntrans87.2-9-172.200000115.9M333 V337M333-G335 PolarHBondContact O-N 3.04Å; G335-V337 PolarHBondContact O-N 2.93Å
336V90.6Very high84.3Confident10 Ų1062.6 Ų62.66%0.06134%0.34CS..  trans-84.2112.5172.4-1800000109.7M333 F338 A360 K361 H372 W398M333-V336 HydrophobicContact CB-CB 4.27Å; M333-V336 HydrophobicContact CB-CG2 4.18Å; M333-V336 HydrophobicContact CE-CB 4.45Å; M333-V336 HydrophobicContact CE-CG1 4.12Å; M333-V336 HydrophobicContact CE-CG2 4.4Å; M333-V336 VanDerWaalsContact O-CB 3.29Å; M333-V336 WeakPolarHBondContact O-CB 3.18Å; M333-V336 WeakPolarHBondContact O-CG2 3.34Å; M333-V336 PolarHBondContact O-N 3.16Å; V336-F338 HydrophobicContact CG1-CB 4.39Å; V336-A360 HydrophobicContact CB-CB 4.16Å; V336-A360 HydrophobicContact CG1-CB 4.33Å; V336-A360 CarbonylContact O-C 3.49Å; V336-A360 VanDerWaalsContact O-CA 3.32Å; V336-A360 WeakPolarHBondContact O-CA 3.32Å; V336-A360 WeakPolarHBondContact O-CB 3.39Å; V336-K361 PolarHBondContact O-N 2.67Å; V336-H372 HydrophobicContact CG1-CB 4.39Å; V336-W398 HydrophobicContact CG1-CH2 4.19Å; V336-W398 HydrophobicContact CG2-CH2 4.4Å
337V93.8Very high86.1Confident15 Ų1556.1 Ų56.19%0.09131%0.309CS..EExtended strand (participates in β ladder)trans-97.6129163.8-174.50000108.2G335 K361 R363 D369 T371 H372G335-V337 PolarHBondContact O-N 2.93Å; V337-K361 CarbonylContact C-O 3.55Å; V337-K361 WeakPolarHBondContact CA-O 3.42Å; V337-K361 HydrophobicContact CG2-CB 4.28Å; V337-R363 HydrophobicContact CG1-CG 3.59Å; V337-D369 WeakPolarHBondContact CB-O 3.48Å; V337-D369 WeakPolarHBondContact CG2-O 3.45Å; V337-T371 HydrophobicContact CB-CG2 4.46Å; V337-T371 PolarHBondContact N-OG1 3.32Å; V337-T371 VanDerWaalsContact N-OG1 3.14Å; V337-T371 PolarHBondContact O-N 3.23Å; V337-T371 PolarHBondContact O-OG1 3.36Å; V337-H372 PolarHBondContact O-N 2.77Å; V337-H372 VanDerWaalsContact O-N 3.11Å
338F94.1Very high87.2Confident2 Ų254.8 Ų54.81%0.00929%0.294CS..EExtended strand (participates in β ladder)trans-133.1151.8-171.576.9-82.7000114.5V336 L340 A355 A360 K361 Y362 R363 H372 I374V336-F338 HydrophobicContact CG1-CB 4.39Å; F338-L340 HydrophobicContact CD2-CG 4.29Å; F338-L340 HydrophobicContact CE2-CD1 4.02Å; F338-L340 HydrophobicContact CE2-CG 4.05Å; F338-A355 HydrophobicContact CD1-CB 4.29Å; F338-A355 HydrophobicContact CE1-CB 3.57Å; F338-A355 HydrophobicContact CE2-CB 3.96Å; F338-A355 HydrophobicContact CZ-CB 3.37Å; F338-A360 HydrophobicContact CD1-CB 3.65Å; F338-A360 HydrophobicContact CE1-CB 3.76Å; F338-K361 VanDerWaalsContact CD1-O 3.22Å; F338-K361 WeakPolarHBondContact CD1-O 3.27Å; F338-K361 PolarHBondContact N-O 3.49Å; F338-Y362 HydrophobicContact CD2-CD2 4.27Å; F338-Y362 AromaticContact CE2-CD2 3.69Å; F338-Y362 HydrophobicContact CE2-CD2 3.69Å; F338-Y362 HydrophobicContact CE2-CG 4.48Å; F338-Y362 AromaticContact CZ-CD2 3.95Å; F338-Y362 HydrophobicContact CZ-CD2 3.95Å; F338-Y362 HydrophobicContact CZ-CG 4.3Å; F338-R363 PolarHBondContact O-N 3.19Å; F338-H372 WeakPolarHBondContact CA-O 3.3Å; F338-I374 HydrophobicContact CB-CD1 4.37Å; F338-I374 HydrophobicContact CD2-CD1 3.5Å; F338-I374 HydrophobicContact CD2-CG1 4.31Å; F338-I374 HydrophobicContact CE2-CD1 4.08Å; F338-I374 HydrophobicContact CG-CD1 4.16Å
339V94Very high87.8Confident0 Ų053.4 Ų53.40%029%0.29CS..EExtended strand (participates in β ladder)trans-123.3144.2175.8179.80000109.2R363 D365 W366 H372 L373 I374 K382V339-R363 HydrophobicContact CG2-CB 3.94Å; V339-D365 WeakPolarHBondContact CG2-O 3.44Å; V339-W366 HydrophobicContact CB-CE3 4.31Å; V339-W366 HydrophobicContact CG2-CE3 3.89Å; V339-H372 PolarHBondContact N-O 3.41Å; V339-H372 VanDerWaalsContact N-O 3.08Å; V339-L373 HydrophobicContact CB-CD1 3.94Å; V339-L373 HydrophobicContact CG1-CD1 3.92Å; V339-I374 PolarHBondContact O-N 3.07Å; V339-K382 HydrophobicContact CG1-CD 4.37Å
340L93.5Very high88.6Confident2 Ų254.4 Ų54.41%0.0130%0.296CS..EExtended strand (participates in β ladder)trans-107.2124178-77.2161.9000111.5F338 F343 R348 L351 R352 Y362 I374F338-L340 HydrophobicContact CD2-CG 4.29Å; F338-L340 HydrophobicContact CE2-CD1 4.02Å; F338-L340 HydrophobicContact CE2-CG 4.05Å; L340-F343 HydrophobicContact CB-CD2 4.28Å; L340-F343 HydrophobicContact CD2-CD2 3.58Å; L340-F343 HydrophobicContact CD2-CE2 3.73Å; L340-R348 HydrophobicContact CD1-CG 4.24Å; L340-R348 VanDerWaalsContact O-CZ 3.32Å; L340-R348 PolarHBondContact O-NH1 2.91Å; L340-R348 PolarHBondContact O-NH2 2.8Å; L340-L351 HydrophobicContact CD1-CB 4.41Å; L340-L351 HydrophobicContact CD2-CB 3.98Å; L340-L351 HydrophobicContact CD2-CD1 4.18Å; L340-R352 HydrophobicContact CD1-CB 3.88Å; L340-Y362 HydrophobicContact CB-CE2 4.24Å; L340-Y362 HydrophobicContact CD1-CD2 4.24Å; L340-Y362 HydrophobicContact CD1-CE2 3.88Å; L340-Y362 HydrophobicContact CG-CE2 4.29Å; L340-I374 HydrophobicContact CD2-CB 3.88Å; L340-I374 HydrophobicContact CD2-CD1 4.05Å; L340-I374 HydrophobicContact CD2-CG2 4Å
341S91.3Very high89.1Confident10 Ų1049.2 Ų49.27%0.0727%0.272CS..EExtended strand (participates in β ladder)trans-125.6136.8176.3-173.20000112.8F343 I374 C375 A376 T380S341-F343 WeakPolarHBondContact O-CD2 3.41Å; S341-F343 WeakPolarHBondContact O-CE2 3.41Å; S341-F343 PolarHBondContact O-N 2.7Å; S341-I374 PolarHBondContact N-O 3.18Å; S341-C375 WeakPolarHBondContact O-CA 3.41Å; S341-A376 PolarHBondContact O-N 3.05Å; S341-T380 VanDerWaalsContact OG-CB 3.31Å; S341-T380 WeakPolarHBondContact OG-CB 3.25Å; S341-T380 PolarHBondContact OG-OG1 2.94Å
342G87.3Confident89.6Confident36 Ų3649.1 Ų49.137%0.37127%0.271SS..SBendtrans83.1-4.6174.700000117.1
343F89.7Confident90.1Very high22 Ų2254.5 Ų54.510%0.09630%0.296CS..PPolyproline II helixtrans-89.2135.9178.3-54.7-73.8000113.1L340 S341 F347 R348 L351 I374 A376 K396L340-F343 HydrophobicContact CB-CD2 4.28Å; L340-F343 HydrophobicContact CD2-CD2 3.58Å; L340-F343 HydrophobicContact CD2-CE2 3.73Å; S341-F343 WeakPolarHBondContact O-CD2 3.41Å; S341-F343 WeakPolarHBondContact O-CE2 3.41Å; S341-F343 PolarHBondContact O-N 2.7Å; F343-F347 AromaticContact CD1-CD1 3.96Å; F343-F347 HydrophobicContact CD1-CD1 3.96Å; F343-F347 AromaticContact CD1-CE1 3.81Å; F343-F347 HydrophobicContact CD1-CE1 3.81Å; F343-F347 HydrophobicContact CE1-CE1 4.16Å; F343-R348 HydrophobicContact CB-CB 3.96Å; F343-R348 HydrophobicContact CB-CG 4.29Å; F343-L351 HydrophobicContact CD1-CD1 3.73Å; F343-L351 HydrophobicContact CD2-CD1 4.12Å; F343-L351 HydrophobicContact CE1-CD1 3.77Å; F343-L351 HydrophobicContact CE2-CD1 4.15Å; F343-L351 HydrophobicContact CG-CD1 3.91Å; F343-L351 HydrophobicContact CZ-CD1 3.98Å; F343-I374 HydrophobicContact CE2-CB 4.42Å; F343-I374 HydrophobicContact CE2-CG2 3.79Å; F343-I374 HydrophobicContact CZ-CG2 3.97Å; F343-A376 HydrophobicContact CD1-CB 3.93Å; F343-A376 HydrophobicContact CE1-CB 3.6Å; F343-A376 HydrophobicContact CE2-CB 4.37Å; F343-A376 HydrophobicContact CG-CB 4.44Å; F343-A376 HydrophobicContact CZ-CB 3.85Å; F343-K396 HydrophobicContact CE1-CB 3.82Å; F343-K396 HydrophobicContact CE1-CG 4.46Å; F343-K396 HydrophobicContact CZ-CB 3.87Å
344Q86.9Confident90.5Very high163 Ų16356.5 Ų56.576%0.76231%0.305SS*.PPolyproline II helixtrans-83.5156174-61.3179.40.500111.5F347 R348Q344-F347 PolarHBondContact O-N 3.44Å; Q344-R348 VanDerWaalsContact O-CB 3.3Å; Q344-R348 WeakPolarHBondContact O-CB 3.38Å; Q344-R348 PolarHBondContact O-N 2.85Å
345N81.5Confident90.8Very high131 Ų13151 Ų5170%0.70128%0.279SS*.THydrogen-bonded Turntrans-80.6141.9167.8-147.657.5000108.9
346P88.8Confident91.3Very high101 Ų10151.8 Ų51.866%0.65627%0.268SS*.THydrogen-bonded Turncis-81.7-219.132.2-36.5000115.8R348 G349 E350P346-R348 PolarHBondContact O-N 3.3Å; P346-R348 VanDerWaalsContact O-N 3.07Å; P346-G349 WeakPolarHBondContact O-CA 3.35Å; P346-G349 PolarHBondContact O-N 2.59Å; P346-E350 PolarHBondContact O-N 2.85Å
347F90.1Very high91.3Very high61 Ų6156.2 Ų56.227%0.26829%0.288SS..Hα-helixtrans-56.5-31-172.9-176.8-112000114.6F343 Q344 G349 E350 L351 K396 M400F343-F347 AromaticContact CD1-CD1 3.96Å; F343-F347 HydrophobicContact CD1-CD1 3.96Å; F343-F347 AromaticContact CD1-CE1 3.81Å; F343-F347 HydrophobicContact CD1-CE1 3.81Å; F343-F347 HydrophobicContact CE1-CE1 4.16Å; Q344-F347 PolarHBondContact O-N 3.44Å; F347-G349 VanDerWaalsContact C-N 3.27Å; F347-G349 PolarHBondContact O-N 2.93Å; F347-E350 PolarHBondContact O-N 3.48Å; F347-L351 HydrophobicContact CD1-CD1 4.01Å; F347-L351 HydrophobicContact CE1-CD1 3.45Å; F347-L351 VanDerWaalsContact CE1-CD1 3.45Å; F347-L351 HydrophobicContact CE1-CG 4.08Å; F347-L351 HydrophobicContact CZ-CD1 3.86Å; F347-L351 HydrophobicContact CZ-CD2 4.49Å; F347-L351 HydrophobicContact CZ-CG 4.04Å; F347-L351 PolarHBondContact O-N 2.75Å; F347-L351 VanDerWaalsContact O-N 3.1Å; F347-K396 HydrophobicContact CE1-CD 4.24Å; F347-K396 HydrophobicContact CZ-CD 4.12Å; F347-M400 HydrophobicContact CE2-CE 4.26Å
348R91.4Very high91.2Very high61 Ų6155.5 Ų55.523%0.2328%0.283CS..Hα-helixtrans-59.4-35.8170.8-175.4-174.9179.784.210.7112.6L340 F343 Q344 P346 R352 Y362L340-R348 HydrophobicContact CD1-CG 4.24Å; L340-R348 VanDerWaalsContact O-CZ 3.32Å; L340-R348 PolarHBondContact O-NH1 2.91Å; L340-R348 PolarHBondContact O-NH2 2.8Å; F343-R348 HydrophobicContact CB-CB 3.96Å; F343-R348 HydrophobicContact CB-CG 4.29Å; Q344-R348 VanDerWaalsContact O-CB 3.3Å; Q344-R348 WeakPolarHBondContact O-CB 3.38Å; Q344-R348 PolarHBondContact O-N 2.85Å; P346-R348 PolarHBondContact O-N 3.3Å; P346-R348 VanDerWaalsContact O-N 3.07Å; R348-R352 WeakPolarHBondContact O-CB 3.23Å; R348-R352 PolarHBondContact O-N 2.6Å; R348-Y362 PolarHBondContact NH2-OH 2.76Å
349G91.1Very high91Very high29 Ų2956.4 Ų56.430%0.29929%0.294SS..Hα-helixtrans-64.8-52174.300000111.4P346 F347 L351 R352 E353P346-G349 WeakPolarHBondContact O-CA 3.35Å; P346-G349 PolarHBondContact O-N 2.59Å; F347-G349 VanDerWaalsContact C-N 3.27Å; F347-G349 PolarHBondContact O-N 2.93Å; G349-L351 PolarHBondContact O-N 2.86Å; G349-R352 WeakPolarHBondContact O-CA 3.37Å; G349-R352 WeakPolarHBondContact O-CB 3.22Å; G349-R352 PolarHBondContact O-N 2.87Å; G349-E353 PolarHBondContact O-N 3.01Å
350E93.5Very high90.9Very high73 Ų7356.6 Ų56.634%0.34130%0.295SS..Hα-helixtrans-56.1-46.8177.8-63.7176.9-120.700112.9P346 F347 R352 E353 K354P346-E350 PolarHBondContact O-N 2.85Å; F347-E350 PolarHBondContact O-N 3.48Å; E350-R352 VanDerWaalsContact C-N 3.25Å; E350-R352 PolarHBondContact O-N 2.84Å; E350-E353 PolarHBondContact O-N 2.83Å; E350-K354 HydrophobicContact CB-CD 4.42Å; E350-K354 WeakPolarHBondContact O-CB 3.39Å; E350-K354 WeakPolarHBondContact O-CD 3.41Å; E350-K354 VanDerWaalsContact O-CG 3.27Å; E350-K354 WeakPolarHBondContact O-CG 3.4Å; E350-K354 PolarHBondContact O-N 2.85Å; E350-K354 IonicContact OE2-NZ 2.68Å; E350-K354 PolarHBondContact OE2-NZ 3.36Å
351L93.3Very high91Very high0 Ų063.5 Ų63.50%033%0.325CS..Hα-helixtrans-63.8-32.5178.4-82.9174.9000112.3L340 F343 F347 G349 A355 K396 V399 M400L340-L351 HydrophobicContact CD1-CB 4.41Å; L340-L351 HydrophobicContact CD2-CB 3.98Å; L340-L351 HydrophobicContact CD2-CD1 4.18Å; F343-L351 HydrophobicContact CD1-CD1 3.73Å; F343-L351 HydrophobicContact CD2-CD1 4.12Å; F343-L351 HydrophobicContact CE1-CD1 3.77Å; F343-L351 HydrophobicContact CE2-CD1 4.15Å; F343-L351 HydrophobicContact CG-CD1 3.91Å; F343-L351 HydrophobicContact CZ-CD1 3.98Å; F347-L351 HydrophobicContact CD1-CD1 4.01Å; F347-L351 HydrophobicContact CE1-CD1 3.45Å; F347-L351 VanDerWaalsContact CE1-CD1 3.45Å; F347-L351 HydrophobicContact CE1-CG 4.08Å; F347-L351 HydrophobicContact CZ-CD1 3.86Å; F347-L351 HydrophobicContact CZ-CD2 4.49Å; F347-L351 HydrophobicContact CZ-CG 4.04Å; F347-L351 PolarHBondContact O-N 2.75Å; F347-L351 VanDerWaalsContact O-N 3.1Å; G349-L351 PolarHBondContact O-N 2.86Å; L351-A355 WeakPolarHBondContact O-CB 3.27Å; L351-A355 PolarHBondContact O-N 2.97Å; L351-K396 HydrophobicContact CD1-CB 4.13Å; L351-K396 HydrophobicContact CD2-CB 4.39Å; L351-V399 HydrophobicContact CD2-CB 4.4Å; L351-V399 HydrophobicContact CD2-CG1 4.31Å; L351-M400 HydrophobicContact CD2-CG 4.09Å; L351-M400 HydrophobicContact CD2-SD 3.91Å
352R93.8Very high91.1Very high118 Ų11865.5 Ų65.545%0.44533%0.332SS..Hα-helixtrans-69.6-46.2173.4175.5-176171.9-164.6-1.9110.6L340 R348 G349 E350 A355 L356 Y362L340-R352 HydrophobicContact CD1-CB 3.88Å; R348-R352 WeakPolarHBondContact O-CB 3.23Å; R348-R352 PolarHBondContact O-N 2.6Å; G349-R352 WeakPolarHBondContact O-CA 3.37Å; G349-R352 WeakPolarHBondContact O-CB 3.22Å; G349-R352 PolarHBondContact O-N 2.87Å; E350-R352 VanDerWaalsContact C-N 3.25Å; E350-R352 PolarHBondContact O-N 2.84Å; R352-A355 PolarHBondContact O-N 2.8Å; R352-L356 HydrophobicContact CG-CD1 3.79Å; R352-L356 HydrophobicContact CG-CG 4.42Å; R352-L356 WeakPolarHBondContact O-CB 3.39Å; R352-L356 VanDerWaalsContact O-CG 3.23Å; R352-L356 WeakPolarHBondContact O-CG 3.33Å; R352-L356 PolarHBondContact O-N 2.84Å; R352-Y362 HydrophobicContact CG-CD1 4.27Å; R352-Y362 HydrophobicContact CG-CD2 4.13Å; R352-Y362 HydrophobicContact CG-CG 3.92Å
353E93.9Very high91.4Very high131 Ų13168.9 Ų68.961%0.61233%0.333SS*.Hα-helixtrans-64.1-53.9-178.5-176.8171.9-147.500111.9G349 E350 A355 L356 E357G349-E353 PolarHBondContact O-N 3.01Å; E350-E353 PolarHBondContact O-N 2.83Å; E353-A355 PolarHBondContact O-N 2.84Å; E353-A355 VanDerWaalsContact O-N 3.16Å; E353-L356 PolarHBondContact O-N 2.8Å; E353-E357 PolarHBondContact O-N 2.77Å
354K93Very high91.3Very high43 Ų4371.1 Ų71.119%0.18735%0.35CS..Hα-helixtrans-54.3-37.5177.8-69.6162-179.7166.50112.1E350 M358 V399 M400 H403E350-K354 HydrophobicContact CB-CD 4.42Å; E350-K354 WeakPolarHBondContact O-CB 3.39Å; E350-K354 WeakPolarHBondContact O-CD 3.41Å; E350-K354 VanDerWaalsContact O-CG 3.27Å; E350-K354 WeakPolarHBondContact O-CG 3.4Å; E350-K354 PolarHBondContact O-N 2.85Å; E350-K354 IonicContact OE2-NZ 2.68Å; E350-K354 PolarHBondContact OE2-NZ 3.36Å; K354-M358 WeakPolarHBondContact O-CE 3.35Å; K354-M358 WeakPolarHBondContact O-CG 3.47Å; K354-M358 PolarHBondContact O-N 2.63Å; K354-V399 HydrophobicContact CB-CG1 4.35Å; K354-M400 HydrophobicContact CD-SD 3.94Å; K354-H403 HydrophobicContact CB-CB 4.46Å
355A92.3Very high91.3Very high0 Ų067.6 Ų67.60%034%0.336CS..Hα-helixtrans-74.8-38.5175.800000113.7F338 L351 R352 E353 M358 G359 A360 V399F338-A355 HydrophobicContact CD1-CB 4.29Å; F338-A355 HydrophobicContact CE1-CB 3.57Å; F338-A355 HydrophobicContact CE2-CB 3.96Å; F338-A355 HydrophobicContact CZ-CB 3.37Å; L351-A355 WeakPolarHBondContact O-CB 3.27Å; L351-A355 PolarHBondContact O-N 2.97Å; R352-A355 PolarHBondContact O-N 2.8Å; E353-A355 PolarHBondContact O-N 2.84Å; E353-A355 VanDerWaalsContact O-N 3.16Å; A355-M358 PolarHBondContact O-N 2.64Å; A355-G359 PolarHBondContact O-N 2.75Å; A355-A360 HydrophobicContact CB-CB 4.31Å; A355-A360 WeakPolarHBondContact O-CB 3.45Å; A355-A360 PolarHBondContact O-N 2.75Å; A355-V399 HydrophobicContact CB-CG1 3.98Å
356L93Very high91.6Very high80 Ų8063.2 Ų63.242%0.41931%0.31SS..Hα-helixtrans-64.7-40.8173.6-73.6167.6000111.5R352 E353 M358 G359R352-L356 HydrophobicContact CG-CD1 3.79Å; R352-L356 HydrophobicContact CG-CG 4.42Å; R352-L356 WeakPolarHBondContact O-CB 3.39Å; R352-L356 VanDerWaalsContact O-CG 3.23Å; R352-L356 WeakPolarHBondContact O-CG 3.33Å; R352-L356 PolarHBondContact O-N 2.84Å; E353-L356 PolarHBondContact O-N 2.8Å; L356-M358 PolarHBondContact O-N 2.68Å; L356-G359 PolarHBondContact O-N 2.8Å
357E92.1Very high91.5Very high102 Ų10260.4 Ų60.448%0.47729%0.291SS..Hα-helixtrans-61.1-33.6178-159.8-167.7168.900112F329 H330 E353 G359 H403F329-E357 HydrophobicContact CD1-CG 4.43Å; F329-E357 HydrophobicContact CE1-CG 3.88Å; H330-E357 WeakPolarHBondContact CA-O 3.37Å; E353-E357 PolarHBondContact O-N 2.77Å; E357-G359 VanDerWaalsContact C-N 3.28Å; E357-G359 PolarHBondContact O-N 2.87Å; E357-H403 IonicContact OE2-CD2 3.45Å; E357-H403 IonicContact OE2-CE1 2.76Å; E357-H403 IonicContact OE2-NE2 3.1Å; E357-H403 PolarHBondContact OE2-NE2 3.32Å
358M90.8Very high91.2Very high0 Ų064.3 Ų64.30%032%0.323CS..THydrogen-bonded Turntrans-79.90.4173.1-70.4-172.7-75.600114.6F329 L332 M333 K354 A355 L356 V399 C402 H403F329-M358 HydrophobicContact CD2-CG 4.44Å; F329-M358 HydrophobicContact CE1-CG 4.47Å; F329-M358 HydrophobicContact CE2-CG 3.72Å; F329-M358 HydrophobicContact CE2-SD 4.38Å; F329-M358 HydrophobicContact CZ-CG 3.75Å; F329-M358 CarbonylContact O-C 3.55Å; F329-M358 WeakPolarHBondContact O-CA 3.45Å; L332-M358 HydrophobicContact CB-CB 4.36Å; L332-M358 HydrophobicContact CD2-CG 4.14Å; L332-M358 HydrophobicContact CD2-SD 3.74Å; L332-M358 PolarHBondContact N-O 2.82Å; L332-M358 VanDerWaalsContact N-O 3.15Å; M333-M358 HydrophobicContact CB-CB 4.22Å; M333-M358 HydrophobicContact CG-CB 3.91Å; M333-M358 HydrophobicContact CG-SD 4.4Å; M333-M358 PolarHBondContact N-O 3.4Å; M333-M358 HydrophobicContact SD-CB 3.91Å; M333-M358 HydrophobicContact SD-CE 3.5Å; M333-M358 WeakPolarHBondContact SD-CE 3.46Å; M333-M358 HydrophobicContact SD-SD 3.9Å; K354-M358 WeakPolarHBondContact O-CE 3.35Å; K354-M358 WeakPolarHBondContact O-CG 3.47Å; K354-M358 PolarHBondContact O-N 2.63Å; A355-M358 PolarHBondContact O-N 2.64Å; L356-M358 PolarHBondContact O-N 2.68Å; M358-V399 HydrophobicContact CE-CG1 3.84Å; M358-V399 WeakPolarHBondContact CE-O 3.43Å; M358-C402 HydrophobicContact CE-CB 4.05Å; M358-C402 HydrophobicContact SD-CB 3.66Å; M358-H403 HydrophobicContact CE-CB 3.84Å; M358-H403 HydrophobicContact SD-CB 4.06Å; M358-H403 PolarHBondContact SD-N 3.02Å; M358-H403 VanDerWaalsContact SD-N 3.41Å
359G89.3Confident91Very high22 Ų2264.6 Ų64.623%0.22733%0.329CS..THydrogen-bonded Turntrans86.513178.800000116H330 A355 L356 E357H330-G359 VanDerWaalsContact O-CA 3.25Å; H330-G359 WeakPolarHBondContact O-CA 3.49Å; A355-G359 PolarHBondContact O-N 2.75Å; L356-G359 PolarHBondContact O-N 2.8Å; E357-G359 VanDerWaalsContact C-N 3.28Å; E357-G359 PolarHBondContact O-N 2.87Å
360A93.4Very high91Very high4 Ų463.7 Ų63.73%0.03332%0.318CS..  trans-76161.4169.100000111M333 V336 F338 A355M333-A360 HydrophobicContact CB-CB 3.82Å; M333-A360 HydrophobicContact CE-CB 4.43Å; M333-A360 HydrophobicContact SD-CB 4.38Å; V336-A360 HydrophobicContact CB-CB 4.16Å; V336-A360 HydrophobicContact CG1-CB 4.33Å; V336-A360 CarbonylContact O-C 3.49Å; V336-A360 VanDerWaalsContact O-CA 3.32Å; V336-A360 WeakPolarHBondContact O-CA 3.32Å; V336-A360 WeakPolarHBondContact O-CB 3.39Å; F338-A360 HydrophobicContact CD1-CB 3.65Å; F338-A360 HydrophobicContact CE1-CB 3.76Å; A355-A360 HydrophobicContact CB-CB 4.31Å; A355-A360 WeakPolarHBondContact O-CB 3.45Å; A355-A360 PolarHBondContact O-N 2.75Å
361K93.7Very high90.8Very high146 Ų14662.5 Ų62.564%0.63532%0.315SS*.EExtended strand (participates in β ladder)trans-113121.2178.8-63.9-177.6-179.4-179.80111.3V336 V337 F338V336-K361 PolarHBondContact O-N 2.67Å; V337-K361 CarbonylContact C-O 3.55Å; V337-K361 WeakPolarHBondContact CA-O 3.42Å; V337-K361 HydrophobicContact CG2-CB 4.28Å; F338-K361 VanDerWaalsContact CD1-O 3.22Å; F338-K361 WeakPolarHBondContact CD1-O 3.27Å; F338-K361 PolarHBondContact N-O 3.49Å
362Y94.3Very high90.8Very high52 Ų5263.1 Ų63.120%0.20432%0.318CS..EExtended strand (participates in β ladder)trans-79.4135.4177.2175.8-109.3000112.3F338 L340 R348 R352 P364F338-Y362 HydrophobicContact CD2-CD2 4.27Å; F338-Y362 AromaticContact CE2-CD2 3.69Å; F338-Y362 HydrophobicContact CE2-CD2 3.69Å; F338-Y362 HydrophobicContact CE2-CG 4.48Å; F338-Y362 AromaticContact CZ-CD2 3.95Å; F338-Y362 HydrophobicContact CZ-CD2 3.95Å; F338-Y362 HydrophobicContact CZ-CG 4.3Å; L340-Y362 HydrophobicContact CB-CE2 4.24Å; L340-Y362 HydrophobicContact CD1-CD2 4.24Å; L340-Y362 HydrophobicContact CD1-CE2 3.88Å; L340-Y362 HydrophobicContact CG-CE2 4.29Å; R348-Y362 PolarHBondContact NH2-OH 2.76Å; R352-Y362 HydrophobicContact CG-CD1 4.27Å; R352-Y362 HydrophobicContact CG-CD2 4.13Å; R352-Y362 HydrophobicContact CG-CG 3.92Å; Y362-P364 HydrophobicContact CE1-CB 4.48Å
363R92.8Very high90.8Very high107 Ų10757.5 Ų57.540%0.40430%0.297SS..EExtended strand (participates in β ladder)trans-120.1140.2164-69.9-70.3-164.4176.24.4109.5V337 F338 V339 D369V337-R363 HydrophobicContact CG1-CG 3.59Å; F338-R363 PolarHBondContact O-N 3.19Å; V339-R363 HydrophobicContact CG2-CB 3.94Å; R363-D369 IonicContact CZ-OD1 3.68Å; R363-D369 IonicContact CZ-OD2 2.75Å; R363-D369 VanDerWaalsContact CZ-OD2 3.29Å; R363-D369 IonicContact NE-OD1 2.58Å; R363-D369 IonicContact NE-OD2 3.62Å; R363-D369 PolarHBondContact NE-OD2 3.37Å; R363-D369 IonicContact NH2-OD1 3.92Å; R363-D369 IonicContact NH2-OD2 2.75Å; R363-D369 PolarHBondContact NH2-OD2 3.16Å
364P87.5Confident90.8Very high70 Ų7051.3 Ų51.346%0.45527%0.268SS..SBendtrans-70.3-34.8175.928.5-33.5000112.3Y362 K382Y362-P364 HydrophobicContact CE1-CB 4.48Å; P364-K382 PolarHBondContact O-NZ 3.36Å
365D87.4Confident90.7Very high88 Ų8849.3 Ų49.347%0.47126%0.259SS..SBendtrans-127.8159.8-174.2-66.5-67.3000111.4V339 T367 K382V339-D365 WeakPolarHBondContact CG2-O 3.44Å; D365-T367 PolarHBondContact O-N 3.09Å; D365-K382 VanDerWaalsContact OD1-CE 3.3Å; D365-K382 WeakPolarHBondContact OD1-CE 3.37Å; D365-K382 IonicContact OD1-NZ 2.59Å; D365-K382 PolarHBondContact OD1-NZ 3.39Å
366W87.6Confident90.5Very high40 Ų4050.4 Ų50.415%0.15227%0.268CS..  trans-79.2108.8-176.6-175-96.6000111.3V339 S370 L373 V386V339-W366 HydrophobicContact CB-CE3 4.31Å; V339-W366 HydrophobicContact CG2-CE3 3.89Å; W366-S370 VanDerWaalsContact CE3-CB 3.44Å; W366-S370 WeakPolarHBondContact CH2-O 3.31Å; W366-S370 WeakPolarHBondContact CZ2-O 3.48Å; W366-S370 VanDerWaalsContact CZ3-CB 3.48Å; W366-L373 HydrophobicContact CZ3-CB 4.17Å; W366-V386 HydrophobicContact CB-CG2 4.15Å; W366-V386 HydrophobicContact CD2-CB 4.4Å; W366-V386 HydrophobicContact CD2-CG1 4.34Å; W366-V386 HydrophobicContact CD2-CG2 3.31Å; W366-V386 HydrophobicContact CE3-CG1 4.23Å; W366-V386 HydrophobicContact CE3-CG2 3.43Å; W366-V386 VanDerWaalsContact CE3-CG2 3.43Å; W366-V386 HydrophobicContact CG-CG2 3.61Å; W366-V386 HydrophobicContact CH2-CG1 3.71Å; W366-V386 HydrophobicContact CH2-CG2 4.38Å; W366-V386 HydrophobicContact CZ2-CG1 3.82Å; W366-V386 HydrophobicContact CZ2-CG2 4.29Å; W366-V386 HydrophobicContact CZ3-CG1 3.92Å; W366-V386 HydrophobicContact CZ3-CG2 3.98Å
367T86.6Confident90.1Very high42 Ų4253 Ų5326%0.25828%0.276SS..  trans-111.8159.6179.250.80000110.8D365 D369 S370D365-T367 PolarHBondContact O-N 3.09Å; T367-D369 WeakPolarHBondContact CB-OD1 3.36Å; T367-D369 PolarHBondContact O-N 2.87Å; T367-D369 VanDerWaalsContact O-N 3.1Å; T367-D369 PolarHBondContact OG1-OD1 3.24Å; T367-S370 PolarHBondContact N-OG 3.44Å; T367-S370 WeakPolarHBondContact O-CA 3.48Å; T367-S370 WeakPolarHBondContact O-CB 3.34Å; T367-S370 PolarHBondContact O-N 3.35Å; T367-S370 PolarHBondContact O-OG 2.86Å; T367-S370 PolarHBondContact OG1-OG 2.72Å; T367-S370 VanDerWaalsContact OG1-OG 3.06Å
368P84.6Confident89.7Confident143 Ų14350.2 Ų50.293%0.92927%0.271SS*.THydrogen-bonded Turntrans-63.7-14.6-178.1-25.136000116.1
369D87.9Confident89.2Confident67 Ų6757.8 Ų57.836%0.35831%0.312SS..THydrogen-bonded Turntrans-84.6-8.2169.767.2-46.3000113.2V337 R363 T367V337-D369 WeakPolarHBondContact CB-O 3.48Å; V337-D369 WeakPolarHBondContact CG2-O 3.45Å; R363-D369 IonicContact CZ-OD1 3.68Å; R363-D369 IonicContact CZ-OD2 2.75Å; R363-D369 VanDerWaalsContact CZ-OD2 3.29Å; R363-D369 IonicContact NE-OD1 2.58Å; R363-D369 IonicContact NE-OD2 3.62Å; R363-D369 PolarHBondContact NE-OD2 3.37Å; R363-D369 IonicContact NH2-OD1 3.92Å; R363-D369 IonicContact NH2-OD2 2.75Å; R363-D369 PolarHBondContact NH2-OD2 3.16Å; T367-D369 WeakPolarHBondContact CB-OD1 3.36Å; T367-D369 PolarHBondContact O-N 2.87Å; T367-D369 VanDerWaalsContact O-N 3.1Å; T367-D369 PolarHBondContact OG1-OD1 3.24Å
370S90.8Very high88.9Confident10 Ų1057.6 Ų57.67%0.0731%0.306CS..  trans-73.1135.1177.2-63.10000111.4W366 T367W366-S370 VanDerWaalsContact CE3-CB 3.44Å; W366-S370 WeakPolarHBondContact CH2-O 3.31Å; W366-S370 WeakPolarHBondContact CZ2-O 3.48Å; W366-S370 VanDerWaalsContact CZ3-CB 3.48Å; T367-S370 PolarHBondContact N-OG 3.44Å; T367-S370 WeakPolarHBondContact O-CA 3.48Å; T367-S370 WeakPolarHBondContact O-CB 3.34Å; T367-S370 PolarHBondContact O-N 3.35Å; T367-S370 PolarHBondContact O-OG 2.86Å; T367-S370 PolarHBondContact OG1-OG 2.72Å; T367-S370 VanDerWaalsContact OG1-OG 3.06Å
371T89.6Confident88.3Confident47 Ų4763 Ų6329%0.28834%0.341SS..  trans-111.8-38.6-173.1650000112.9V337 I392V337-T371 HydrophobicContact CB-CG2 4.46Å; V337-T371 PolarHBondContact N-OG1 3.32Å; V337-T371 VanDerWaalsContact N-OG1 3.14Å; V337-T371 PolarHBondContact O-N 3.23Å; V337-T371 PolarHBondContact O-OG1 3.36Å; T371-I392 WeakPolarHBondContact O-CB 3.34Å; T371-I392 PolarHBondContact O-N 3.05Å
372H92.1Very high87.7Confident14 Ų1458.3 Ų58.37%0.06532%0.32CS..EExtended strand (participates in β ladder)trans-130.2126.6-175.3-65.367.9000110.9V336 V337 F338 V339 I392 V394 W398 H411V336-H372 HydrophobicContact CG1-CB 4.39Å; V337-H372 PolarHBondContact O-N 2.77Å; V337-H372 VanDerWaalsContact O-N 3.11Å; F338-H372 WeakPolarHBondContact CA-O 3.3Å; V339-H372 PolarHBondContact N-O 3.41Å; V339-H372 VanDerWaalsContact N-O 3.08Å; H372-I392 CarbonylContact C-O 3.45Å; H372-I392 VanDerWaalsContact CA-O 3.26Å; H372-I392 WeakPolarHBondContact CA-O 3.29Å; H372-I392 VanDerWaalsContact CD2-CG2 3.47Å; H372-I392 WeakPolarHBondContact CD2-CG2 3.31Å; H372-V394 HydrophobicContact CB-CG2 4.42Å; H372-W398 HydrophobicContact CB-CZ3 4.22Å; H372-W398 AromaticContact CD2-CH2 3.36Å; H372-W398 WeakPolarHBondContact CD2-CH2 3.43Å; H372-W398 AromaticContact CD2-CZ3 3.53Å; H372-W398 AromaticContact CG-CH2 3.94Å; H372-W398 AromaticContact CG-CZ3 3.97Å; H372-W398 AromaticContact NE2-CH2 3.54Å; H372-H411 AromaticContact CD2-ND1 3.91Å; H372-H411 AromaticContact CE1-ND1 3.99Å; H372-H411 AromaticContact NE2-CE1 3.77Å; H372-H411 AromaticContact NE2-CG 3.9Å; H372-H411 AromaticContact NE2-ND1 2.98Å; H372-H411 PolarHBondContact NE2-ND1 2.93Å
373L93.3Very high87.4Confident0 Ų056.5 Ų56.50%031%0.313CS..EExtended strand (participates in β ladder)trans-93.1113.2165.5178.170.6000108.4V339 W366 C375 K382 V386 I392 I393 V394V339-L373 HydrophobicContact CB-CD1 3.94Å; V339-L373 HydrophobicContact CG1-CD1 3.92Å; W366-L373 HydrophobicContact CZ3-CB 4.17Å; L373-C375 HydrophobicContact CD2-CB 4.26Å; L373-C375 HydrophobicContact CG-CB 4.24Å; L373-K382 HydrophobicContact CD1-CB 4.44Å; L373-V386 HydrophobicContact CB-CB 4.29Å; L373-V386 HydrophobicContact CB-CG1 3.93Å; L373-V386 HydrophobicContact CB-CG2 4.12Å; L373-V386 HydrophobicContact CD1-CG2 4.43Å; L373-V386 HydrophobicContact CD2-CB 3.91Å; L373-V386 HydrophobicContact CD2-CG1 4.39Å; L373-V386 HydrophobicContact CD2-CG2 3.83Å; L373-V386 HydrophobicContact CG-CG2 4.35Å; L373-I392 PolarHBondContact N-O 3.21Å; L373-I393 HydrophobicContact CB-CG1 4.29Å; L373-I393 HydrophobicContact CB-CG2 4.31Å; L373-I393 HydrophobicContact CD2-CD1 4.32Å; L373-I393 HydrophobicContact CD2-CG1 4.27Å; L373-I393 HydrophobicContact CD2-CG2 4.04Å; L373-I393 HydrophobicContact CG-CG2 4.33Å; L373-I393 WeakPolarHBondContact O-CA 3.19Å; L373-V394 WeakPolarHBondContact O-CG2 3.43Å; L373-V394 PolarHBondContact O-N 3.13Å
374I93.9Very high87.1Confident1 Ų154.9 Ų54.91%0.00532%0.318CS..EExtended strand (participates in β ladder)trans-82.5118.6166.8-49.4171.1000106.6F338 V339 L340 S341 F343 V394 V399F338-I374 HydrophobicContact CB-CD1 4.37Å; F338-I374 HydrophobicContact CD2-CD1 3.5Å; F338-I374 HydrophobicContact CD2-CG1 4.31Å; F338-I374 HydrophobicContact CE2-CD1 4.08Å; F338-I374 HydrophobicContact CG-CD1 4.16Å; V339-I374 PolarHBondContact O-N 3.07Å; L340-I374 HydrophobicContact CD2-CB 3.88Å; L340-I374 HydrophobicContact CD2-CD1 4.05Å; L340-I374 HydrophobicContact CD2-CG2 4Å; S341-I374 PolarHBondContact N-O 3.18Å; F343-I374 HydrophobicContact CE2-CB 4.42Å; F343-I374 HydrophobicContact CE2-CG2 3.79Å; F343-I374 HydrophobicContact CZ-CG2 3.97Å; I374-V394 WeakPolarHBondContact CA-O 3.3Å; I374-V394 HydrophobicContact CG1-CG2 4.13Å; I374-V399 HydrophobicContact CD1-CG2 3.55Å; I374-V399 HydrophobicContact CG1-CG2 4.4Å
375C91.6Very high87.1Confident0 Ų056.3 Ų56.30%032%0.319CS..EExtended strand (participates in β ladder)trans-127.6136-172.5-153.30000111.5S341 L373 F377 T380 Y383 I393 V394 M416S341-C375 WeakPolarHBondContact O-CA 3.41Å; L373-C375 HydrophobicContact CD2-CB 4.26Å; L373-C375 HydrophobicContact CG-CB 4.24Å; C375-F377 PolarHBondContact SG-O 3.06Å; C375-T380 PolarHBondContact SG-OG1 3.41Å; C375-Y383 HydrophobicContact CB-CD2 4.46Å; C375-I393 HydrophobicContact CB-CG2 3.86Å; C375-V394 PolarHBondContact N-O 2.87Å; C375-M416 HydrophobicContact CB-SD 4.16Å; C375-M416 VanDerWaalsContact O-CE 3.23Å; C375-M416 WeakPolarHBondContact O-CE 3.36Å
376A88.3Confident87.1Confident23 Ų2352.1 Ų52.119%0.1930%0.297CS..SBendtrans-77.2-33.4172.900000112.5S341 F343S341-A376 PolarHBondContact O-N 3.05Å; F343-A376 HydrophobicContact CD1-CB 3.93Å; F343-A376 HydrophobicContact CE1-CB 3.6Å; F343-A376 HydrophobicContact CE2-CB 4.37Å; F343-A376 HydrophobicContact CG-CB 4.44Å; F343-A376 HydrophobicContact CZ-CB 3.85Å
377F85.6Confident87Confident134 Ų13455.1 Ų55.159%0.58831%0.31SS*.  trans-146.3143.1-173.3-46.9-71.5000111.9C375 N379 T380C375-F377 PolarHBondContact SG-O 3.06Å; F377-N379 PolarHBondContact O-N 3.41Å; F377-T380 HydrophobicContact CB-CG2 4.36Å
378A83Confident86.8Confident44 Ų4458.4 Ų58.436%0.36434%0.335SS..THydrogen-bonded Turntrans-63.9-22.7176.800000113.9T380 Y383A378-T380 VanDerWaalsContact C-N 3.32Å; A378-T380 PolarHBondContact O-N 3.36Å; A378-Y383 HydrophobicContact CB-CD2 4.32Å; A378-Y383 HydrophobicContact CB-CE1 4.34Å; A378-Y383 HydrophobicContact CB-CE2 4.02Å; A378-Y383 VanDerWaalsContact O-CB 3.29Å; A378-Y383 WeakPolarHBondContact O-CB 3.47Å; A378-Y383 WeakPolarHBondContact O-CD1 3.35Å
379N80.5Confident86.8Confident160 Ų16054.7 Ų54.786%0.85632%0.317SS*.THydrogen-bonded Turntrans-88.215.9-174.7-64.8-8.4000114.2F377F377-N379 PolarHBondContact O-N 3.41Å
380T83.1Confident86.6Confident18 Ų1854.8 Ų54.811%0.1133%0.333CS..SBendtrans-83.8146.1177.568.80000111.8S341 C375 F377 A378 K382 Y383S341-T380 VanDerWaalsContact OG-CB 3.31Å; S341-T380 WeakPolarHBondContact OG-CB 3.25Å; S341-T380 PolarHBondContact OG-OG1 2.94Å; C375-T380 PolarHBondContact SG-OG1 3.41Å; F377-T380 HydrophobicContact CB-CG2 4.36Å; A378-T380 VanDerWaalsContact C-N 3.32Å; A378-T380 PolarHBondContact O-N 3.36Å; T380-K382 PolarHBondContact O-N 3.1Å; T380-Y383 VanDerWaalsContact O-CB 3.22Å; T380-Y383 WeakPolarHBondContact O-CB 3.33Å; T380-Y383 PolarHBondContact O-N 2.91Å; T380-Y383 PolarHBondContact OG1-N 3.37Å
381P79.3Confident86.3Confident116 Ų11655.2 Ų55.275%0.75334%0.34SS*.Hα-helixtrans-56.6-36.3178.2-27.935.8000113.9Y383 S384 Q385P381-Y383 VanDerWaalsContact C-N 3.33Å; P381-Y383 PolarHBondContact O-N 3.2Å; P381-S384 PolarHBondContact O-N 3.02Å; P381-Q385 PolarHBondContact O-N 3.34Å
382K82.9Confident86.3Confident48 Ų4855.6 Ų55.621%0.20934%0.339CS..Hα-helixtrans-67-28.9174.6-74.2-177.5172.2173.90112.6V339 P364 D365 L373 T380 V386V339-K382 HydrophobicContact CG1-CD 4.37Å; P364-K382 PolarHBondContact O-NZ 3.36Å; D365-K382 VanDerWaalsContact OD1-CE 3.3Å; D365-K382 WeakPolarHBondContact OD1-CE 3.37Å; D365-K382 IonicContact OD1-NZ 2.59Å; D365-K382 PolarHBondContact OD1-NZ 3.39Å; L373-K382 HydrophobicContact CD1-CB 4.44Å; T380-K382 PolarHBondContact O-N 3.1Å; K382-V386 WeakPolarHBondContact O-CB 3.46Å; K382-V386 VanDerWaalsContact O-CG2 3.23Å; K382-V386 WeakPolarHBondContact O-CG2 3.44Å; K382-V386 PolarHBondContact O-N 2.81Å
383Y87.4Confident86.4Confident15 Ų1555.3 Ų55.36%0.05934%0.338CS..Hα-helixtrans-60-53.6173.3-172.9-82.5000111.1C375 A378 T380 P381 Q385 V386 K387 I393 M416 D417C375-Y383 HydrophobicContact CB-CD2 4.46Å; A378-Y383 HydrophobicContact CB-CD2 4.32Å; A378-Y383 HydrophobicContact CB-CE1 4.34Å; A378-Y383 HydrophobicContact CB-CE2 4.02Å; A378-Y383 VanDerWaalsContact O-CB 3.29Å; A378-Y383 WeakPolarHBondContact O-CB 3.47Å; A378-Y383 WeakPolarHBondContact O-CD1 3.35Å; T380-Y383 VanDerWaalsContact O-CB 3.22Å; T380-Y383 WeakPolarHBondContact O-CB 3.33Å; T380-Y383 PolarHBondContact O-N 2.91Å; T380-Y383 PolarHBondContact OG1-N 3.37Å; P381-Y383 VanDerWaalsContact C-N 3.33Å; P381-Y383 PolarHBondContact O-N 3.2Å; Y383-Q385 VanDerWaalsContact C-N 3.34Å; Y383-Q385 PolarHBondContact O-N 2.9Å; Y383-V386 PolarHBondContact O-N 3.11Å; Y383-K387 HydrophobicContact CE1-CB 4.47Å; Y383-K387 HydrophobicContact CE1-CD 3.89Å; Y383-K387 WeakPolarHBondContact O-CB 3.45Å; Y383-K387 PolarHBondContact O-N 3.43Å; Y383-I393 HydrophobicContact CD1-CD1 4.11Å; Y383-I393 HydrophobicContact CD2-CD1 3.7Å; Y383-I393 HydrophobicContact CD2-CG2 3.65Å; Y383-I393 HydrophobicContact CE1-CD1 4.13Å; Y383-I393 HydrophobicContact CE2-CB 4.19Å; Y383-I393 HydrophobicContact CE2-CD1 3.72Å; Y383-I393 HydrophobicContact CE2-CG2 3.59Å; Y383-I393 HydrophobicContact CG-CD1 3.89Å; Y383-I393 WeakPolarHBondContact O-CD1 3.49Å; Y383-M416 HydrophobicContact CD2-SD 4.38Å; Y383-M416 HydrophobicContact CE2-CB 3.78Å; Y383-M416 HydrophobicContact CE2-CG 4.48Å; Y383-M416 HydrophobicContact CE2-SD 3.93Å; Y383-D417 PolarHBondContact OH-OD1 3.38Å
384S86.3Confident86.4Confident72 Ų7255.3 Ų55.350%0.50334%0.338SS..Hα-helixtrans-61.8-41-179.9-56.50000112.2P381 K387 S388P381-S384 PolarHBondContact O-N 3.02Å; S384-K387 PolarHBondContact O-N 3.15Å; S384-S388 PolarHBondContact O-N 3.13Å; S384-S388 PolarHBondContact O-OG 3.43Å
385Q86.4Confident86.3Confident101 Ų10156.5 Ų56.547%0.47234%0.343SS..Hα-helixtrans-58.6-48175.5-173.6-176.213.200111.8P381 Y383 A389P381-Q385 PolarHBondContact O-N 3.34Å; Y383-Q385 VanDerWaalsContact C-N 3.34Å; Y383-Q385 PolarHBondContact O-N 2.9Å; Q385-A389 WeakPolarHBondContact O-CB 3.33Å; Q385-A389 PolarHBondContact O-N 2.91Å; Q385-A389 VanDerWaalsContact O-N 3.12Å
386V87.6Confident86.4Confident0 Ų059.5 Ų59.50%036%0.355CS..Hα-helixtrans-72.7-36.7-178176.80000112.2W366 L373 K382 Y383 A389 G390 G391 I393W366-V386 HydrophobicContact CB-CG2 4.15Å; W366-V386 HydrophobicContact CD2-CB 4.4Å; W366-V386 HydrophobicContact CD2-CG1 4.34Å; W366-V386 HydrophobicContact CD2-CG2 3.31Å; W366-V386 HydrophobicContact CE3-CG1 4.23Å; W366-V386 HydrophobicContact CE3-CG2 3.43Å; W366-V386 VanDerWaalsContact CE3-CG2 3.43Å; W366-V386 HydrophobicContact CG-CG2 3.61Å; W366-V386 HydrophobicContact CH2-CG1 3.71Å; W366-V386 HydrophobicContact CH2-CG2 4.38Å; W366-V386 HydrophobicContact CZ2-CG1 3.82Å; W366-V386 HydrophobicContact CZ2-CG2 4.29Å; W366-V386 HydrophobicContact CZ3-CG1 3.92Å; W366-V386 HydrophobicContact CZ3-CG2 3.98Å; L373-V386 HydrophobicContact CB-CB 4.29Å; L373-V386 HydrophobicContact CB-CG1 3.93Å; L373-V386 HydrophobicContact CB-CG2 4.12Å; L373-V386 HydrophobicContact CD1-CG2 4.43Å; L373-V386 HydrophobicContact CD2-CB 3.91Å; L373-V386 HydrophobicContact CD2-CG1 4.39Å; L373-V386 HydrophobicContact CD2-CG2 3.83Å; L373-V386 HydrophobicContact CG-CG2 4.35Å; K382-V386 WeakPolarHBondContact O-CB 3.46Å; K382-V386 VanDerWaalsContact O-CG2 3.23Å; K382-V386 WeakPolarHBondContact O-CG2 3.44Å; K382-V386 PolarHBondContact O-N 2.81Å; Y383-V386 PolarHBondContact O-N 3.11Å; V386-A389 CarbonylContact O-C 3.59Å; V386-A389 PolarHBondContact O-N 3.01Å; V386-A389 VanDerWaalsContact O-N 3.12Å; V386-G390 PolarHBondContact O-N 3.05Å; V386-G391 PolarHBondContact O-N 3.23Å; V386-I393 HydrophobicContact CB-CD1 4.18Å; V386-I393 HydrophobicContact CB-CG1 4.28Å; V386-I393 HydrophobicContact CG1-CD1 4.18Å; V386-I393 HydrophobicContact CG1-CG1 3.76Å
387K86.1Confident86.6Confident102 Ų10259.5 Ų59.544%0.44335%0.352SS..Hα-helixtrans-62-44.6175.4179.3163.5174.8159.60111.4Y383 S384 A389 G390 I393 D417Y383-K387 HydrophobicContact CE1-CB 4.47Å; Y383-K387 HydrophobicContact CE1-CD 3.89Å; Y383-K387 WeakPolarHBondContact O-CB 3.45Å; Y383-K387 PolarHBondContact O-N 3.43Å; S384-K387 PolarHBondContact O-N 3.15Å; K387-A389 VanDerWaalsContact C-N 3.27Å; K387-A389 PolarHBondContact O-N 2.78Å; K387-G390 PolarHBondContact O-N 3.07Å; K387-G390 VanDerWaalsContact O-N 3.16Å; K387-I393 HydrophobicContact CB-CD1 3.99Å; K387-D417 WeakPolarHBondContact CD-OD2 3.41Å; K387-D417 WeakPolarHBondContact CE-OD2 3.22Å; K387-D417 IonicContact NZ-OD1 3.95Å; K387-D417 PolarHBondContact NZ-OD1 3Å; K387-D417 IonicContact NZ-OD2 3.29Å; K387-D417 PolarHBondContact NZ-OD2 3.44Å
388S83.5Confident87Confident112 Ų11253.3 Ų53.378%0.78332%0.324SS*.Hα-helixtrans-65.7-28.2173.5-650000113.3S384 G390S384-S388 PolarHBondContact O-N 3.13Å; S384-S388 PolarHBondContact O-OG 3.43Å; S388-G390 VanDerWaalsContact C-N 3.33Å
389A84.4Confident87.4Confident65 Ų6551.2 Ų51.254%0.53731%0.307SS..THydrogen-bonded Turntrans-83.4-2174.400000114.2Q385 V386 K387 G391Q385-A389 WeakPolarHBondContact O-CB 3.33Å; Q385-A389 PolarHBondContact O-N 2.91Å; Q385-A389 VanDerWaalsContact O-N 3.12Å; V386-A389 CarbonylContact O-C 3.59Å; V386-A389 PolarHBondContact O-N 3.01Å; V386-A389 VanDerWaalsContact O-N 3.12Å; K387-A389 VanDerWaalsContact C-N 3.27Å; K387-A389 PolarHBondContact O-N 2.78Å; A389-G391 VanDerWaalsContact C-N 3.28Å; A389-G391 PolarHBondContact O-N 3.19Å
390G83.5Confident88Confident68 Ų6846.5 Ų46.570%0.70128%0.28SS*.THydrogen-bonded Turntrans69.917.6-177.800000115.1V386 K387 S388V386-G390 PolarHBondContact O-N 3.05Å; K387-G390 PolarHBondContact O-N 3.07Å; K387-G390 VanDerWaalsContact O-N 3.16Å; S388-G390 VanDerWaalsContact C-N 3.33Å
391G84.5Confident88.3Confident20 Ų2047.1 Ų47.121%0.20628%0.283CS..  trans-75.3154.917900000113.1V386 A389 I393V386-G391 PolarHBondContact O-N 3.23Å; A389-G391 VanDerWaalsContact C-N 3.28Å; A389-G391 PolarHBondContact O-N 3.19Å; G391-I393 PolarHBondContact O-N 3.45Å
392I89.6Confident88.8Confident54 Ų5441.6 Ų41.628%0.27725%0.247SC..EExtended strand (participates in β ladder)trans-76.1116.8-178.1-65.9161.5000109.2T371 H372 L373 V394 L415T371-I392 WeakPolarHBondContact O-CB 3.34Å; T371-I392 PolarHBondContact O-N 3.05Å; H372-I392 CarbonylContact C-O 3.45Å; H372-I392 VanDerWaalsContact CA-O 3.26Å; H372-I392 WeakPolarHBondContact CA-O 3.29Å; H372-I392 VanDerWaalsContact CD2-CG2 3.47Å; H372-I392 WeakPolarHBondContact CD2-CG2 3.31Å; L373-I392 PolarHBondContact N-O 3.21Å; I392-V394 HydrophobicContact CG2-CG1 3.97Å; I392-L415 HydrophobicContact CG2-CD2 3.72Å
393I92.8Very high89.2Confident8 Ų841.4 Ų41.44%0.04125%0.247CC..EExtended strand (participates in β ladder)trans-104.4123.3177.3-47.3178.9000110.6L373 C375 Y383 V386 K387 G391 L415 M416L373-I393 HydrophobicContact CB-CG1 4.29Å; L373-I393 HydrophobicContact CB-CG2 4.31Å; L373-I393 HydrophobicContact CD2-CD1 4.32Å; L373-I393 HydrophobicContact CD2-CG1 4.27Å; L373-I393 HydrophobicContact CD2-CG2 4.04Å; L373-I393 HydrophobicContact CG-CG2 4.33Å; L373-I393 WeakPolarHBondContact O-CA 3.19Å; C375-I393 HydrophobicContact CB-CG2 3.86Å; Y383-I393 HydrophobicContact CD1-CD1 4.11Å; Y383-I393 HydrophobicContact CD2-CD1 3.7Å; Y383-I393 HydrophobicContact CD2-CG2 3.65Å; Y383-I393 HydrophobicContact CE1-CD1 4.13Å; Y383-I393 HydrophobicContact CE2-CB 4.19Å; Y383-I393 HydrophobicContact CE2-CD1 3.72Å; Y383-I393 HydrophobicContact CE2-CG2 3.59Å; Y383-I393 HydrophobicContact CG-CD1 3.89Å; Y383-I393 WeakPolarHBondContact O-CD1 3.49Å; V386-I393 HydrophobicContact CB-CD1 4.18Å; V386-I393 HydrophobicContact CB-CG1 4.28Å; V386-I393 HydrophobicContact CG1-CD1 4.18Å; V386-I393 HydrophobicContact CG1-CG1 3.76Å; K387-I393 HydrophobicContact CB-CD1 3.99Å; G391-I393 PolarHBondContact O-N 3.45Å; I393-L415 WeakPolarHBondContact O-CA 3.5Å; I393-M416 HydrophobicContact CG2-CB 4.39Å; I393-M416 PolarHBondContact O-N 2.99Å; I393-M416 VanDerWaalsContact O-N 3.1Å
394V93.6Very high89.5Confident0 Ų046.9 Ų46.90%027%0.271CS..EExtended strand (participates in β ladder)trans-127.6150.5-173.9-73.90000112.7H372 L373 I374 C375 I392 W398 H411 Y414 L415H372-V394 HydrophobicContact CB-CG2 4.42Å; L373-V394 WeakPolarHBondContact O-CG2 3.43Å; L373-V394 PolarHBondContact O-N 3.13Å; I374-V394 WeakPolarHBondContact CA-O 3.3Å; I374-V394 HydrophobicContact CG1-CG2 4.13Å; C375-V394 PolarHBondContact N-O 2.87Å; I392-V394 HydrophobicContact CG2-CG1 3.97Å; V394-W398 HydrophobicContact CB-CE3 4.34Å; V394-W398 HydrophobicContact CG1-CE3 4.47Å; V394-W398 HydrophobicContact CG2-CE3 3.75Å; V394-W398 HydrophobicContact CG2-CZ3 4.17Å; V394-H411 HydrophobicContact CG1-CB 3.83Å; V394-Y414 CarbonylContact C-O 3.48Å; V394-Y414 VanDerWaalsContact CA-O 3.24Å; V394-Y414 WeakPolarHBondContact CA-O 2.94Å; V394-L415 HydrophobicContact CG1-CD2 4.23Å
395R93.3Very high89.4Confident27 Ų2749 Ų4910%0.10227%0.268CS..  trans-71.6169.5170-59.2-160-65.9-145.2-12.9112.4E397 Y414 M416 S423 E424R395-E397 VanDerWaalsContact C-N 3.33Å; R395-E397 WeakPolarHBondContact CB-OE2 3.26Å; R395-E397 WeakPolarHBondContact CD-OE2 3.44Å; R395-E397 IonicContact CZ-OE2 2.65Å; R395-E397 IonicContact NE-OE2 2.71Å; R395-E397 PolarHBondContact NE-OE2 3.2Å; R395-E397 PolarHBondContact O-N 3.21Å; R395-Y414 PolarHBondContact N-O 2.93Å; R395-M416 HydrophobicContact CG-CE 3.81Å; R395-M416 HydrophobicContact CG-CG 3.79Å; R395-S423 PolarHBondContact NH1-O 2.82Å; R395-S423 PolarHBondContact NH2-O 3.45Å; R395-E424 IonicContact CZ-OE1 3.67Å; R395-E424 IonicContact NE-OE1 2.81Å; R395-E424 IonicContact NH1-OE1 3.7Å; R395-E424 PolarHBondContact NH1-OE1 2.84Å
396K92.3Very high89.4Confident62 Ų6251 Ų5127%0.2728%0.275SS..THydrogen-bonded Turntrans-64.3-33.5179.756.4165.4-173.3155.40113F343 F347 L351 W398 V399 M400 E426F343-K396 HydrophobicContact CE1-CB 3.82Å; F343-K396 HydrophobicContact CE1-CG 4.46Å; F343-K396 HydrophobicContact CZ-CB 3.87Å; F347-K396 HydrophobicContact CE1-CD 4.24Å; F347-K396 HydrophobicContact CZ-CD 4.12Å; L351-K396 HydrophobicContact CD1-CB 4.13Å; L351-K396 HydrophobicContact CD2-CB 4.39Å; K396-W398 PolarHBondContact O-N 2.81Å; K396-V399 PolarHBondContact O-N 2.82Å; K396-M400 PolarHBondContact O-N 2.92Å; K396-E426 WeakPolarHBondContact CE-OE1 3.22Å; K396-E426 IonicContact NZ-OE1 3.88Å; K396-E426 PolarHBondContact NZ-OE1 2.84Å
397E93.1Very high89.4Confident23 Ų2357.2 Ų57.211%0.10730%0.304CS..Hα-helixtrans-66.4-28-168.7-44.175.3-12800111R395 V399 M400 D401 Y414 E426R395-E397 VanDerWaalsContact C-N 3.33Å; R395-E397 WeakPolarHBondContact CB-OE2 3.26Å; R395-E397 WeakPolarHBondContact CD-OE2 3.44Å; R395-E397 IonicContact CZ-OE2 2.65Å; R395-E397 IonicContact NE-OE2 2.71Å; R395-E397 PolarHBondContact NE-OE2 3.2Å; R395-E397 PolarHBondContact O-N 3.21Å; E397-V399 VanDerWaalsContact C-N 3.27Å; E397-V399 PolarHBondContact O-N 3.42Å; E397-M400 PolarHBondContact O-N 2.89Å; E397-M400 VanDerWaalsContact O-N 3.13Å; E397-D401 WeakPolarHBondContact O-CB 3.22Å; E397-D401 PolarHBondContact O-N 2.91Å; E397-Y414 HydrophobicContact CB-CD1 4.07Å; E397-Y414 HydrophobicContact CB-CE1 3.98Å; E397-E426 HydrophobicContact CG-CG 4.15Å
398W92.9Very high89.3Confident5 Ų557.5 Ų57.52%0.01931%0.305CS..Hα-helixtrans-54.3-41.9176.1-179.653.4000113.2M333 V336 H372 V394 K396 C402 I409 H411 Y414M333-W398 HydrophobicContact CE-CE3 4.22Å; M333-W398 HydrophobicContact CE-CH2 3.4Å; M333-W398 HydrophobicContact CE-CZ2 3.92Å; M333-W398 HydrophobicContact CE-CZ3 3.56Å; V336-W398 HydrophobicContact CG1-CH2 4.19Å; V336-W398 HydrophobicContact CG2-CH2 4.4Å; H372-W398 HydrophobicContact CB-CZ3 4.22Å; H372-W398 AromaticContact CD2-CH2 3.36Å; H372-W398 WeakPolarHBondContact CD2-CH2 3.43Å; H372-W398 AromaticContact CD2-CZ3 3.53Å; H372-W398 AromaticContact CG-CH2 3.94Å; H372-W398 AromaticContact CG-CZ3 3.97Å; H372-W398 AromaticContact NE2-CH2 3.54Å; V394-W398 HydrophobicContact CB-CE3 4.34Å; V394-W398 HydrophobicContact CG1-CE3 4.47Å; V394-W398 HydrophobicContact CG2-CE3 3.75Å; V394-W398 HydrophobicContact CG2-CZ3 4.17Å; K396-W398 PolarHBondContact O-N 2.81Å; W398-C402 WeakPolarHBondContact O-CB 3.45Å; W398-C402 PolarHBondContact O-N 3.32Å; W398-C402 VanDerWaalsContact O-N 3.15Å; W398-C402 PolarHBondContact O-SG 2.8Å; W398-I409 PolarHBondContact NE1-O 3.42Å; W398-H411 HydrophobicContact CD2-CB 4.34Å; W398-H411 HydrophobicContact CZ2-CB 4.11Å; W398-Y414 HydrophobicContact CB-CD1 3.94Å; W398-Y414 HydrophobicContact CB-CD2 4.03Å; W398-Y414 HydrophobicContact CB-CG 3.66Å; W398-Y414 AromaticContact CD1-CD2 3.72Å; W398-Y414 HydrophobicContact CG-CD2 4.19Å; W398-Y414 HydrophobicContact CG-CG 4.28Å
399V92.6Very high89.4Confident0 Ų053 Ų530%027%0.273CS..Hα-helixtrans-77.3-38.8178.2169.80000111.2M333 L351 K354 A355 M358 I374 K396 E397 H403M333-V399 HydrophobicContact CE-CG2 4.32Å; L351-V399 HydrophobicContact CD2-CB 4.4Å; L351-V399 HydrophobicContact CD2-CG1 4.31Å; K354-V399 HydrophobicContact CB-CG1 4.35Å; A355-V399 HydrophobicContact CB-CG1 3.98Å; M358-V399 HydrophobicContact CE-CG1 3.84Å; M358-V399 WeakPolarHBondContact CE-O 3.43Å; I374-V399 HydrophobicContact CD1-CG2 3.55Å; I374-V399 HydrophobicContact CG1-CG2 4.4Å; K396-V399 PolarHBondContact O-N 2.82Å; E397-V399 VanDerWaalsContact C-N 3.27Å; E397-V399 PolarHBondContact O-N 3.42Å; V399-H403 VanDerWaalsContact O-CB 3.3Å; V399-H403 WeakPolarHBondContact O-CB 3.4Å; V399-H403 PolarHBondContact O-N 2.98Å
400M92.1Very high89.6Confident60 Ų6053.2 Ų53.230%0.29627%0.27SS..Hα-helixtrans-63.6-44.3178.3-60.1-73.3-86.100111.2F347 L351 K354 K396 E397 H403 K404F347-M400 HydrophobicContact CE2-CE 4.26Å; L351-M400 HydrophobicContact CD2-CG 4.09Å; L351-M400 HydrophobicContact CD2-SD 3.91Å; K354-M400 HydrophobicContact CD-SD 3.94Å; K396-M400 PolarHBondContact O-N 2.92Å; E397-M400 PolarHBondContact O-N 2.89Å; E397-M400 VanDerWaalsContact O-N 3.13Å; M400-H403 PolarHBondContact O-N 2.63Å; M400-K404 WeakPolarHBondContact O-CB 3.34Å; M400-K404 PolarHBondContact O-N 3.44Å
401D90.6Very high89.6Confident31 Ų3152.4 Ų52.417%0.16625%0.248CC..Hα-helixtrans-70.6-41.6179-64.3-4.4000111.7E397 H403 K404 R405 I409 Y414E397-D401 WeakPolarHBondContact O-CB 3.22Å; E397-D401 PolarHBondContact O-N 2.91Å; D401-H403 PolarHBondContact O-N 3.06Å; D401-K404 PolarHBondContact O-N 3.26Å; D401-R405 WeakPolarHBondContact O-CB 3.24Å; D401-R405 WeakPolarHBondContact O-CG 3.45Å; D401-R405 PolarHBondContact O-N 3.19Å; D401-I409 HydrophobicContact CB-CD1 3.43Å; D401-I409 VanDerWaalsContact CB-CD1 3.43Å; D401-Y414 VanDerWaalsContact OD2-CE1 3.23Å; D401-Y414 WeakPolarHBondContact OD2-CE1 3.32Å; D401-Y414 VanDerWaalsContact OD2-CZ 3.28Å; D401-Y414 PolarHBondContact OD2-OH 2.93Å
402C90.1Very high89.6Confident0 Ų058.7 Ų58.70%027%0.27CS..Hα-helixtrans-60.2-37.3174.3-73.90000111.5M358 W398 K406 Q407 I409M358-C402 HydrophobicContact CE-CB 4.05Å; M358-C402 HydrophobicContact SD-CB 3.66Å; W398-C402 WeakPolarHBondContact O-CB 3.45Å; W398-C402 PolarHBondContact O-N 3.32Å; W398-C402 VanDerWaalsContact O-N 3.15Å; W398-C402 PolarHBondContact O-SG 2.8Å; C402-K406 VanDerWaalsContact O-CA 3.29Å; C402-K406 WeakPolarHBondContact O-CA 3.47Å; C402-K406 PolarHBondContact O-N 3.1Å; C402-Q407 WeakPolarHBondContact CA-O 3.48Å; C402-Q407 PolarHBondContact O-N 3.25Å; C402-I409 PolarHBondContact SG-N 3.32Å
403H91.3Very high89.3Confident45 Ų4564.3 Ų64.321%0.20829%0.287CS..Hα-helixtrans-70.4-53.1176.8-168.6-94.4000111.2F329 K354 E357 M358 V399 M400 D401 R405 K406F329-H403 AromaticContact CZ-CD2 3.78Å; K354-H403 HydrophobicContact CB-CB 4.46Å; E357-H403 IonicContact OE2-CD2 3.45Å; E357-H403 IonicContact OE2-CE1 2.76Å; E357-H403 IonicContact OE2-NE2 3.1Å; E357-H403 PolarHBondContact OE2-NE2 3.32Å; M358-H403 HydrophobicContact CE-CB 3.84Å; M358-H403 HydrophobicContact SD-CB 4.06Å; M358-H403 PolarHBondContact SD-N 3.02Å; M358-H403 VanDerWaalsContact SD-N 3.41Å; V399-H403 VanDerWaalsContact O-CB 3.3Å; V399-H403 WeakPolarHBondContact O-CB 3.4Å; V399-H403 PolarHBondContact O-N 2.98Å; M400-H403 PolarHBondContact O-N 2.63Å; D401-H403 PolarHBondContact O-N 3.06Å; H403-R405 PolarHBondContact O-N 3.46Å; H403-K406 VanDerWaalsContact O-CG 3.31Å; H403-K406 WeakPolarHBondContact O-CG 3.46Å; H403-K406 PolarHBondContact O-N 2.98Å
404K92.3Very high89Confident129 Ų12964.7 Ų64.756%0.56129%0.288SS*.Hα-helixtrans-57.2-47.5-179.9-176.2172.2179.2174.20112.2M400 D401 D428M400-K404 WeakPolarHBondContact O-CB 3.34Å; M400-K404 PolarHBondContact O-N 3.44Å; D401-K404 PolarHBondContact O-N 3.26Å; K404-D428 HydrophobicContact CD-CB 3.84Å; K404-D428 VanDerWaalsContact CE-CB 3.5Å; K404-D428 PolarHBondContact NZ-O 2.63Å
405R85.4Confident88.7Confident116 Ų11667.1 Ų67.144%0.43830%0.301SS..THydrogen-bonded Turntrans-85.6-6.2-178.7-55-171.3-162.3-152.82.9113.9D401 H403 Q407 I409 D428D401-R405 WeakPolarHBondContact O-CB 3.24Å; D401-R405 WeakPolarHBondContact O-CG 3.45Å; D401-R405 PolarHBondContact O-N 3.19Å; H403-R405 PolarHBondContact O-N 3.46Å; R405-Q407 PolarHBondContact O-N 3.1Å; R405-I409 HydrophobicContact CG-CD1 4.49Å; R405-D428 VanDerWaalsContact CZ-CG 3.46Å; R405-D428 IonicContact CZ-OD1 2.67Å; R405-D428 IonicContact CZ-OD2 3.75Å; R405-D428 IonicContact NE-OD1 2.72Å; R405-D428 PolarHBondContact NE-OD1 2.77Å; R405-D428 IonicContact NE-OD2 2.75Å; R405-D428 PolarHBondContact NE-OD2 2.79Å; R405-D428 IonicContact NH1-OD1 3.49Å; R405-D428 IonicContact NH2-OD1 3.7Å; R405-D428 PolarHBondContact NH2-OD1 2.56Å; R405-D428 IonicContact NH2-OD2 3.26Å; R405-D428 PolarHBondContact NH2-OD2 3.26Å
406K86.5Confident87.8Confident143 Ų14368 Ų6862%0.62231%0.307SS*.THydrogen-bonded Turntrans50.229.3-176-54.5-173.9-179.3-178.40113.9F329 L332 C402 H403F329-K406 HydrophobicContact CD2-CB 3.91Å; F329-K406 HydrophobicContact CD2-CD 4.48Å; F329-K406 HydrophobicContact CD2-CG 4.1Å; F329-K406 HydrophobicContact CE2-CB 3.87Å; F329-K406 HydrophobicContact CE2-CD 4.35Å; F329-K406 HydrophobicContact CE2-CG 3.71Å; F329-K406 HydrophobicContact CZ-CG 4.34Å; L332-K406 WeakPolarHBondContact CD1-O 3.23Å; C402-K406 VanDerWaalsContact O-CA 3.29Å; C402-K406 WeakPolarHBondContact O-CA 3.47Å; C402-K406 PolarHBondContact O-N 3.1Å; H403-K406 VanDerWaalsContact O-CG 3.31Å; H403-K406 WeakPolarHBondContact O-CG 3.46Å; H403-K406 PolarHBondContact O-N 2.98Å
407Q86.1Confident86.4Confident131 Ų13169.3 Ų69.361%0.61232%0.317SS*.SBendtrans-132.2144.9-175-163.3-175.448.100110.5C402 R405 I409C402-Q407 WeakPolarHBondContact CA-O 3.48Å; C402-Q407 PolarHBondContact O-N 3.25Å; R405-Q407 PolarHBondContact O-N 3.1Å; Q407-I409 PolarHBondContact O-N 2.84Å
408K84.2Confident84.1Confident108 Ų10869.9 Ų69.947%0.4733%0.329SS..  trans-7691.3-179.5-167.6-177.9-156.5136.80110.9L332L332-K408 HydrophobicContact CD1-CB 4.29Å; L332-K408 HydrophobicContact CG-CB 4.14Å; L332-K408 VanDerWaalsContact O-CD 3.23Å; L332-K408 WeakPolarHBondContact O-CD 3.38Å; L332-K408 WeakPolarHBondContact O-CE 3.37Å; L332-K408 PolarHBondContact O-NZ 3.21Å
409I86.9Confident81.5Confident18 Ų1875.2 Ų75.29%0.09237%0.374CS..  trans-74143.5179.5-51.9176000110.1W398 D401 C402 R405 Q407 H411 Y414W398-I409 PolarHBondContact NE1-O 3.42Å; D401-I409 HydrophobicContact CB-CD1 3.43Å; D401-I409 VanDerWaalsContact CB-CD1 3.43Å; C402-I409 PolarHBondContact SG-N 3.32Å; R405-I409 HydrophobicContact CG-CD1 4.49Å; Q407-I409 PolarHBondContact O-N 2.84Å; I409-H411 PolarHBondContact O-N 3.44Å; I409-Y414 HydrophobicContact CG2-CE2 3.77Å
410S87.4Confident79Confident69 Ų6984.5 Ų84.548%0.48342%0.418SS..  trans-65.9122.9175.9-172.20000111.4K412S410-K412 PolarHBondContact O-N 3.42Å
411H83.6Confident76.3Confident51 Ų5184.1 Ų84.124%0.23642%0.421CS..G310 helixtrans-57.3-17177.453.3-131.8000114.2H372 V394 W398 I409 R413 Y414 L415H372-H411 AromaticContact CD2-ND1 3.91Å; H372-H411 AromaticContact CE1-ND1 3.99Å; H372-H411 AromaticContact NE2-CE1 3.77Å; H372-H411 AromaticContact NE2-CG 3.9Å; H372-H411 AromaticContact NE2-ND1 2.98Å; H372-H411 PolarHBondContact NE2-ND1 2.93Å; V394-H411 HydrophobicContact CG1-CB 3.83Å; W398-H411 HydrophobicContact CD2-CB 4.34Å; W398-H411 HydrophobicContact CZ2-CB 4.11Å; I409-H411 PolarHBondContact O-N 3.44Å; H411-R413 VanDerWaalsContact C-N 3.26Å; H411-R413 PolarHBondContact O-N 2.84Å; H411-R413 VanDerWaalsContact O-N 3.16Å; H411-Y414 CarbonylContact O-C 3.48Å; H411-Y414 PolarHBondContact O-N 3Å; H411-L415 PolarHBondContact O-N 3.5Å
412K84.6Confident73.9Confident153 Ų15387.6 Ų87.667%0.66545%0.448SS*.G310 helixtrans-59.2-32.3-169.7-68.5-172.4178-173.40114S410 Y414S410-K412 PolarHBondContact O-N 3.42Å; K412-Y414 VanDerWaalsContact C-N 3.26Å; K412-Y414 PolarHBondContact O-N 2.97Å
413R84.3Confident71Confident172 Ų17291.2 Ų91.265%0.64947%0.473SS*.G310 helixtrans-81.3-2.5177.7-58.7-165.5-57.1-157.93.9114.2H411H411-R413 VanDerWaalsContact C-N 3.26Å; H411-R413 PolarHBondContact O-N 2.84Å; H411-R413 VanDerWaalsContact O-N 3.16Å
414Y86.1Confident68.1Low15 Ų1596.6 Ų96.66%0.05950%0.498CS..G310 helixtrans-123.57.8-175.8-51.6-95.6000111.8V394 R395 E397 W398 D401 I409 H411 K412 M416V394-Y414 CarbonylContact C-O 3.48Å; V394-Y414 VanDerWaalsContact CA-O 3.24Å; V394-Y414 WeakPolarHBondContact CA-O 2.94Å; R395-Y414 PolarHBondContact N-O 2.93Å; E397-Y414 HydrophobicContact CB-CD1 4.07Å; E397-Y414 HydrophobicContact CB-CE1 3.98Å; W398-Y414 HydrophobicContact CB-CD1 3.94Å; W398-Y414 HydrophobicContact CB-CD2 4.03Å; W398-Y414 HydrophobicContact CB-CG 3.66Å; W398-Y414 AromaticContact CD1-CD2 3.72Å; W398-Y414 HydrophobicContact CG-CD2 4.19Å; W398-Y414 HydrophobicContact CG-CG 4.28Å; D401-Y414 VanDerWaalsContact OD2-CE1 3.23Å; D401-Y414 WeakPolarHBondContact OD2-CE1 3.32Å; D401-Y414 VanDerWaalsContact OD2-CZ 3.28Å; D401-Y414 PolarHBondContact OD2-OH 2.93Å; I409-Y414 HydrophobicContact CG2-CE2 3.77Å; H411-Y414 CarbonylContact O-C 3.48Å; H411-Y414 PolarHBondContact O-N 3Å; K412-Y414 VanDerWaalsContact C-N 3.26Å; K412-Y414 PolarHBondContact O-N 2.97Å; Y414-M416 PolarHBondContact O-N 3.16Å
415L87.3Confident65.1Low52 Ų5294.9 Ų94.927%0.27250%0.502SS..BIsolated β-bridgetrans-68.8124.5177.3-69.6173.2000110.4I392 I393 V394 H411 D417I392-L415 HydrophobicContact CG2-CD2 3.72Å; I393-L415 WeakPolarHBondContact O-CA 3.5Å; V394-L415 HydrophobicContact CG1-CD2 4.23Å; H411-L415 PolarHBondContact O-N 3.5Å; L415-D417 VanDerWaalsContact C-N 3.26Å; L415-D417 PolarHBondContact O-N 3.46Å
416M74.8Confident62.5Low45 Ų4593.8 Ų93.822%0.22250%0.502CS..THydrogen-bonded Turntrans-71.7-17.7176.6-82-16416400114C375 Y383 I393 R395 Y414C375-M416 HydrophobicContact CB-SD 4.16Å; C375-M416 VanDerWaalsContact O-CE 3.23Å; C375-M416 WeakPolarHBondContact O-CE 3.36Å; Y383-M416 HydrophobicContact CD2-SD 4.38Å; Y383-M416 HydrophobicContact CE2-CB 3.78Å; Y383-M416 HydrophobicContact CE2-CG 4.48Å; Y383-M416 HydrophobicContact CE2-SD 3.93Å; I393-M416 HydrophobicContact CG2-CB 4.39Å; I393-M416 PolarHBondContact O-N 2.99Å; I393-M416 VanDerWaalsContact O-N 3.1Å; R395-M416 HydrophobicContact CG-CE 3.81Å; R395-M416 HydrophobicContact CG-CG 3.79Å; Y414-M416 PolarHBondContact O-N 3.16Å
417D63.3Low59.9Low89 Ų8991.6 Ų91.648%0.47650%0.501SS..THydrogen-bonded Turntrans-107.221.6-170.5-140.750.2000114Y383 K387 L415Y383-D417 PolarHBondContact OH-OD1 3.38Å; K387-D417 WeakPolarHBondContact CD-OD2 3.41Å; K387-D417 WeakPolarHBondContact CE-OD2 3.22Å; K387-D417 IonicContact NZ-OD1 3.95Å; K387-D417 PolarHBondContact NZ-OD1 3Å; K387-D417 IonicContact NZ-OD2 3.29Å; K387-D417 PolarHBondContact NZ-OD2 3.44Å; L415-D417 VanDerWaalsContact C-N 3.26Å; L415-D417 PolarHBondContact O-N 3.46Å
418G44.5Very low57.1Low36 Ų3687.2 Ų87.237%0.37148%0.482SS..  trans-90.9131.2176.300000112.7E420 S421G418-E420 PolarHBondContact O-N 3.23Å; G418-S421 WeakPolarHBondContact O-CB 3.46Å; G418-S421 PolarHBondContact O-N 3Å
419A38.5Very low54.4Low117 Ų11785.6 Ų85.697%0.96750%0.496SS*.THydrogen-bonded Turntrans-64-4.917700000114.8
420E39.8Very low51.7Low194 Ų19492.1 Ų92.191%0.90753%0.531SS*.THydrogen-bonded Turntrans-1102.4176.5-58.8-177.4136.900112.4G418 S422G418-E420 PolarHBondContact O-N 3.23Å; E420-S422 VanDerWaalsContact C-N 3.27Å; E420-S422 PolarHBondContact O-N 2.9Å
421S35Very low48.7Very low52 Ų5296.2 Ų96.236%0.36455%0.547SS..  trans-84.757.6-178.1-172.30000113.1G418G418-S421 WeakPolarHBondContact O-CB 3.46Å; G418-S421 PolarHBondContact O-N 3Å
422S39.8Very low46.1Very low105 Ų105102.1 Ų102.173%0.73458%0.575SS**  trans-110.656.1168.2-158.30000111.1E420E420-S422 VanDerWaalsContact C-N 3.27Å; E420-S422 PolarHBondContact O-N 2.9Å
423S29.3Very low43.4Very low76 Ų76100.6 Ų100.653%0.53158%0.584SS.*  trans-146.8126.6168.1-172.30000110.3R395R395-S423 PolarHBondContact NH1-O 2.82Å; R395-S423 PolarHBondContact NH2-O 3.45Å
424E29.7Very low40.8Very low158 Ų158100.9 Ų100.974%0.73859%0.592SS**  trans-123.6112.5169.4-51-133.5101.900107R395R395-E424 IonicContact CZ-OE1 3.67Å; R395-E424 IonicContact NE-OE1 2.81Å; R395-E424 IonicContact NH1-OE1 3.7Å; R395-E424 PolarHBondContact NH1-OE1 2.84Å
425S29.8Very low38.1Very low92 Ų92108.8 Ų108.864%0.64363%0.63SS**  trans-154.3119.6167.659.60000108.1
426E31.3Very low35.4Very low94 Ų94114.7 Ų114.744%0.43966%0.656SS.*  trans-72.5170.7148.9-56-178.2-147.700105.7K396 E397 Y572K396-E426 WeakPolarHBondContact CE-OE1 3.22Å; K396-E426 IonicContact NZ-OE1 3.88Å; K396-E426 PolarHBondContact NZ-OE1 2.84Å; E397-E426 HydrophobicContact CG-CG 4.15Å; E426-Y572 PolarHBondContact O-OH 3.17Å
427T30.8Very low33.2Very low96 Ų96119.9 Ų119.959%0.58968%0.683SS**  cis-144.7161.519.143.40000111.6Y572T427-Y572 PolarHBondContact OG1-OH 3.25Å
428D28.1Very low31.5Very low39 Ų39122.3 Ų122.321%0.20969%0.691CS.*  trans-72.8120.4162.7-99.6-54.8000112.3K404 R405K404-D428 HydrophobicContact CD-CB 3.84Å; K404-D428 VanDerWaalsContact CE-CB 3.5Å; K404-D428 PolarHBondContact NZ-O 2.63Å; R405-D428 VanDerWaalsContact CZ-CG 3.46Å; R405-D428 IonicContact CZ-OD1 2.67Å; R405-D428 IonicContact CZ-OD2 3.75Å; R405-D428 IonicContact NE-OD1 2.72Å; R405-D428 PolarHBondContact NE-OD1 2.77Å; R405-D428 IonicContact NE-OD2 2.75Å; R405-D428 PolarHBondContact NE-OD2 2.79Å; R405-D428 IonicContact NH1-OD1 3.49Å; R405-D428 IonicContact NH2-OD1 3.7Å; R405-D428 PolarHBondContact NH2-OD1 2.56Å; R405-D428 IonicContact NH2-OD2 3.26Å; R405-D428 PolarHBondContact NH2-OD2 3.26Å
429G28.2Very low30.6Very low74 Ų74127.5 Ų127.576%0.76372%0.716SS**  trans-121.8140.2156.700000109.4
430D28.7Very low30.1Very low156 Ų156128.4 Ų128.483%0.83470%0.698SS**  trans-140.8113.5-169.6-17632.7000109.6
431D25.5Very low29.5Very low154 Ų154125.2 Ų125.282%0.82469%0.692SS**  trans-155.8169.1163.9-142.7-42.6000109.9
432Q29.3Very low29.6Very low175 Ų175127.4 Ų127.482%0.81871%0.705SS**  trans-116138.8-153-54.1168.917.600113.7
433S27.6Very low29.1Very low121 Ų121131 Ų13185%0.84671%0.71SS**  trans-171.9168.7135.561.30000113.9
434E29.5Very low28.9Very low178 Ų178137.4 Ų137.483%0.83273%0.729SS**  trans-67.8175177.5-64.2143.8162.100112.6
435E29.5Very low28.8Very low181 Ų181138.1 Ų138.185%0.84673%0.732SS**  cis-151.7-152.721.3-151.2175.6-159.500113.2
436E30.5Very low28.7Very low176 Ų176138.1 Ų138.182%0.82274%0.738SS**  trans-75.1175.5-172.6-47.3-170.7118.400114
437I28.1Very low28.4Very low154 Ų154143.8 Ų143.879%0.7976%0.761SS**  -160.8145.766.7-79.2173.2000111.4
438E29.2Very low28.2Very low140 Ų140148.1 Ų148.165%0.65477%0.774SS**  trans-72.3147.5170.7-65.5-161.2138.500114K440E438-K440 IonicContact OE1-NZ 2.63Å; E438-K440 PolarHBondContact OE1-NZ 3.15Å; E438-K440 IonicContact OE2-NZ 3.63Å; E438-K440 PolarHBondContact OE2-NZ 3.22Å
439T24.9Very low28.1Very low145 Ų145153 Ų15389%0.8981%0.805SS**  trans-143.5128.5138.514.70000112.7
440K27.6Very low27.9Very low137 Ų137155.5 Ų155.560%0.59681%0.806SS**  trans-101.2156.8164.8-46.2-176.8-177.583.80106E438E438-K440 IonicContact OE1-NZ 2.63Å; E438-K440 PolarHBondContact OE1-NZ 3.15Å; E438-K440 IonicContact OE2-NZ 3.63Å; E438-K440 PolarHBondContact OE2-NZ 3.22Å
441T27.7Very low28.5Very low127 Ų127153.1 Ų153.178%0.77980%0.799SS**  cis175.1-160.648-13.80000105.3
442P37.8Very low28.4Very low98 Ų98154.9 Ų154.964%0.63680%0.799SS**  cis-130163.5-39.733.5-15.9000115.1
443Q27.6Very low28.2Very low179 Ų179156 Ų15684%0.83680%0.801SS**  trans53.6126.8143.2-67.3172.216.600122.5
444K26.8Very low28.1Very low211 Ų211156.3 Ų156.392%0.91780%0.799SS**  -154.2156.499.2-136.3168.1-175.3171.20114.9
445Q27.3Very low28.3Very low174 Ų174153.3 Ų153.381%0.81379%0.794SS**  trans-92.2167.4178-68166.9-0.100110.6
446A27.1Very low28.1Very low92 Ų92151.7 Ų151.776%0.7679%0.787SS**  cis-178.7163.4-21.600000108.8
447K25.8Very low27.8Very low213 Ų213151 Ų15193%0.92678%0.781SS**  trans-167.9150.2139.1-116.1174.4-177.8178.70113.7
448Q26.8Very low27.5Very low186 Ų186151.4 Ų151.487%0.86978%0.777SS**  trans-103.8148.1172.4-58.9168-17.500110.2
449V25.9Very low27.4Very low142 Ų142150.3 Ų150.386%0.86177%0.772SS**  trans-151.4138.3136.9-164.10000109.5
450T24.1Very low27.6Very low127 Ų127149.8 Ų149.878%0.77976%0.759SS**  trans-143-178.6162.266.30000106.8
451P39.9Very low27.6Very low105 Ų105149.6 Ų149.668%0.68277%0.765SS**  cis-140.4-150.52.734.9-9.4000113.5
452K24.8Very low27.7Very low191 Ų191150.9 Ų150.983%0.8377%0.767SS**  trans83.3149.7164.9-65.2177.3-179.1176.80117.8
453K24.8Very low27.3Very low199 Ų199154.4 Ų154.487%0.86578%0.775SS**  cis-168.5152.5-32.2-133.2-170.8-177.4-166.70109.3
454T24.4Very low27.5Very low128 Ų128156.3 Ų156.379%0.78578%0.776SS**  trans-70.1160.8172.3-8.30000113.1
455P33.8Very low27.7Very low114 Ų114149.3 Ų149.374%0.7476%0.764SS**  -156.3154.182.740.6-20.4000120.7
456E25.6Very low27.7Very low148 Ų148145 Ų14569%0.69277%0.766SS**  trans61.5147.3137.5-71-159.6154.700128.3
457K23.6Very low27.8Very low162 Ų162146 Ų14670%0.70477%0.767SS**  trans77.5127.9154.7-75.4153.7177.9143.20118.1
458K23.4Very low27.9Very low162 Ų162142 Ų14270%0.70476%0.761SS**  73139.260.6-82.4177.3167.4-79.80112
459H26.6Very low28Very low117 Ų117140.7 Ų140.754%0.54276%0.76SS.*  cis-163.3165.516.5-127.4-47.2000110.8
460E29.3Very low28.3Very low133 Ų133139.3 Ų139.362%0.62175%0.751SS**  trans59.4157.4144.4-67.5148.5176.200119.7
461D27.9Very low28.5Very low133 Ų133140.3 Ų140.371%0.71175%0.752SS**  cis-153.5169.5-24.9-101.3-7.5000108.2
462D28.1Very low28.2Very low154 Ų154143.9 Ų143.982%0.82476%0.759SS**  164.9159.5106.3-85.6-26.9000106.7
463E30.1Very low28.7Very low173 Ų173140.7 Ų140.781%0.80876%0.758SS**  cis-165.1142.2-15.6169-174.7-158.500105.8
464Y32.2Very low28.9Very low219 Ų219135.7 Ų135.786%0.85975%0.754SS**  trans163.9125132.8-158.8-109000111.4
465G31.6Very low29.1Very low64 Ų64132.7 Ų132.766%0.6675%0.749SS**  trans-111.5158.318000000113.7
466G26.5Very low28.9Very low84 Ų84136 Ų13687%0.86675%0.754SS**  trans-157.5108.6173.800000110.7
467S28.9Very low29Very low111 Ų111136.2 Ų136.278%0.77676%0.76SS**  trans-101.4141-175.6173.90000111.8
468T28.5Very low29.4Very low129 Ų129137.3 Ų137.379%0.79177%0.768SS**  -155.4127.8127.3-17.30000111.3V470T468-V470 HydrophobicContact CG2-CG2 4.09Å
469D27.7Very low29.6Very low160 Ų160133.1 Ų133.186%0.85677%0.771SS**  trans-105.7141158.5-99.6-52.5000108.3
470V32.2Very low29.8Very low113 Ų113135.1 Ų135.169%0.68579%0.785SS**  trans-146.9109.1173.2-179.30000110.7T468T468-V470 HydrophobicContact CG2-CG2 4.09Å
471D29.8Very low29.9Very low148 Ų148135.8 Ų135.879%0.79179%0.793SS**  trans40.7113.9151.5-56.1-51000121.7
472E31.9Very low30.2Very low179 Ų179138.2 Ų138.284%0.83680%0.8SS**  trans-70154.6139.4-87.5-172.2106.800110.5
473P35.9Very low30.7Very low124 Ų124135 Ų13581%0.80579%0.79SS**  -137.5159.2115.737.6-28.1000114.9
474A30.1Very low30.9Very low95 Ų95131 Ų13179%0.78580%0.796SS**  trans-89.3174.8-172.900000115.7
475G27.2Very low31.4Very low65 Ų65125.4 Ų125.467%0.6778%0.784SS**  trans134.692177.300000110
476E30.1Very low31.9Very low183 Ų183127.8 Ų127.886%0.85578%0.781SS**  78132.363.8-63.1-175.9172.100113.8
477D26.9Very low33.4Very low153 Ų153128.8 Ų128.882%0.81877%0.771SS**  trans64.7144.4168.1-83.13.4000119.4
478E32.4Very low34.5Very low185 Ų185130.5 Ų130.586%0.86477%0.767SS**  cis-140176.7-10.7-63-170.5105.100109.6
479G28.7Very low35.5Very low74 Ų74128.5 Ų128.576%0.76375%0.751SS**  trans118.794.4168.200000113.9
480D29.3Very low36.8Very low158 Ų158125.6 Ų125.685%0.84573%0.732SS**  cis103.6159.544.4-162.124.9000111.6
481D31Very low37.9Very low147 Ų147126 Ų12679%0.78673%0.73SS**  trans-29.1139.2-162.7-98.8-36.3000120.3
482E35.2Very low39.2Very low185 Ų185124.8 Ų124.886%0.86472%0.72SS**  -173.915596.4-170.6160.8-149.200112.4
483S38.9Very low40.8Very low86 Ų86121.8 Ų121.860%0.60170%0.7SS**  trans-81.3123.9-174.756.30000115.1V485S483-V485 PolarHBondContact O-N 3.4Å; S483-V485 WeakPolarHBondContact OG-CG2 3.34Å
484G34.6Very low42Very low90 Ų90119.1 Ų119.193%0.92868%0.682SS**  trans-75.581.5161.200000111.8
485V41Very low43.2Very low101 Ų101119 Ų11961%0.61267%0.665SS**  trans-68.1150.5-176.1-176.50000112.3S483 T487S483-V485 PolarHBondContact O-N 3.4Å; S483-V485 WeakPolarHBondContact OG-CG2 3.34Å; V485-T487 PolarHBondContact O-N 3.34Å; V485-T487 PolarHBondContact O-OG1 2.91Å
486D42.4Very low44.5Very low114 Ų114118.5 Ų118.561%0.6165%0.651SS**  trans-42.4117.1170.2-170.3-20000111.9E488D486-E488 PolarHBondContact OD1-N 2.95Å; D486-E488 VanDerWaalsContact OD1-N 3.09Å
487T59.3Low45.6Very low105 Ų105116.8 Ų116.864%0.64464%0.641SS**SBendtrans-95.1-0.5-170.5-260000112.8V485 L491V485-T487 PolarHBondContact O-N 3.34Å; V485-T487 PolarHBondContact O-OG1 2.91Å; T487-L491 WeakPolarHBondContact O-CD1 3.44Å; T487-L491 WeakPolarHBondContact O-CG 3.23Å
488E50.7Low47Very low147 Ų147115.7 Ų115.769%0.68763%0.631SS**Hα-helixtrans-86.1-45.6178.9-159173.815500111.9D486 E490 L491 Q492D486-E488 PolarHBondContact OD1-N 2.95Å; D486-E488 VanDerWaalsContact OD1-N 3.09Å; E488-E490 PolarHBondContact O-N 2.87Å; E488-L491 PolarHBondContact O-N 3.27Å; E488-L491 VanDerWaalsContact O-N 3.16Å; E488-Q492 PolarHBondContact O-N 3.3Å
489D49.9Very low47.9Very low86 Ų86113.4 Ų113.446%0.4662%0.618SS.*Hα-helixtrans-67.5-31.1-173.3-165.967.4000113.8R493D489-R493 VanDerWaalsContact O-CB 3.25Å; D489-R493 WeakPolarHBondContact O-CB 3.35Å; D489-R493 PolarHBondContact O-N 2.84Å; D489-R493 IonicContact OD2-CZ 2.73Å; D489-R493 IonicContact OD2-NH2 2.72Å; D489-R493 PolarHBondContact OD2-NH2 3.47Å
490E55.2Low48.8Very low100 Ų100117.3 Ų117.347%0.46761%0.614SS.*Hα-helixtrans-72.3-39.3171.8-90.9-70.9117.700112.3E488 R493 V494E488-E490 PolarHBondContact O-N 2.87Å; E490-R493 WeakPolarHBondContact O-CB 3.31Å; E490-R493 PolarHBondContact O-N 2.94Å; E490-R493 VanDerWaalsContact OE1-CD 3.32Å; E490-R493 WeakPolarHBondContact OE1-CD 3.31Å; E490-R493 IonicContact OE1-CZ 2.6Å; E490-R493 VanDerWaalsContact OE1-CZ 3.26Å; E490-R493 IonicContact OE1-NE 2.8Å; E490-R493 PolarHBondContact OE1-NE 2.88Å; E490-R493 IonicContact OE1-NH1 2.7Å; E490-R493 PolarHBondContact OE1-NH1 3.47Å; E490-V494 WeakPolarHBondContact O-CG2 3.16Å; E490-V494 PolarHBondContact O-N 2.86Å
491L56Low49.7Very low121 Ų121112.3 Ų112.363%0.63460%0.595SS**Hα-helixtrans-64.2-45.3177.7-75.1175000111.2T487 E488 R493 V494 E495T487-L491 WeakPolarHBondContact O-CD1 3.44Å; T487-L491 WeakPolarHBondContact O-CG 3.23Å; E488-L491 PolarHBondContact O-N 3.27Å; E488-L491 VanDerWaalsContact O-N 3.16Å; L491-R493 PolarHBondContact O-N 3.24Å; L491-V494 PolarHBondContact O-N 2.82Å; L491-V494 VanDerWaalsContact O-N 3.16Å; L491-E495 PolarHBondContact O-N 3.16Å
492Q57.2Low50.6Low123 Ų123109.4 Ų109.458%0.57559%0.591SS**Hα-helixtrans-64.7-29.5177.2-162.217312.400112E488 S496E488-Q492 PolarHBondContact O-N 3.3Å; Q492-S496 VanDerWaalsContact O-CB 3.25Å; Q492-S496 WeakPolarHBondContact O-CB 3.4Å; Q492-S496 PolarHBondContact O-N 2.79Å; Q492-S496 VanDerWaalsContact O-N 3.09Å; Q492-S496 PolarHBondContact O-OG 2.96Å
493R64.1Low51.1Low115 Ų115104.1 Ų104.143%0.43458%0.579SS.*Hα-helixtrans-72.8-36.1173-171.4-176.9-58.4175.7-1.3113.3D489 E490 L491 S496 K497D489-R493 VanDerWaalsContact O-CB 3.25Å; D489-R493 WeakPolarHBondContact O-CB 3.35Å; D489-R493 PolarHBondContact O-N 2.84Å; D489-R493 IonicContact OD2-CZ 2.73Å; D489-R493 IonicContact OD2-NH2 2.72Å; D489-R493 PolarHBondContact OD2-NH2 3.47Å; E490-R493 WeakPolarHBondContact O-CB 3.31Å; E490-R493 PolarHBondContact O-N 2.94Å; E490-R493 VanDerWaalsContact OE1-CD 3.32Å; E490-R493 WeakPolarHBondContact OE1-CD 3.31Å; E490-R493 IonicContact OE1-CZ 2.6Å; E490-R493 VanDerWaalsContact OE1-CZ 3.26Å; E490-R493 IonicContact OE1-NE 2.8Å; E490-R493 PolarHBondContact OE1-NE 2.88Å; E490-R493 IonicContact OE1-NH1 2.7Å; E490-R493 PolarHBondContact OE1-NH1 3.47Å; L491-R493 PolarHBondContact O-N 3.24Å; R493-S496 PolarHBondContact O-OG 3.45Å; R493-K497 WeakPolarHBondContact O-CB 3.34Å; R493-K497 WeakPolarHBondContact O-CG 3.5Å; R493-K497 PolarHBondContact O-N 2.84Å; R493-K497 VanDerWaalsContact O-N 3.12Å
494V60.8Low51.1Low69 Ų69108.5 Ų108.542%0.41859%0.587SS.*Hα-helixtrans-71.1-46.4174.6173.30000110.8E490 L491 S496 K497 Q498E490-V494 WeakPolarHBondContact O-CG2 3.16Å; E490-V494 PolarHBondContact O-N 2.86Å; L491-V494 PolarHBondContact O-N 2.82Å; L491-V494 VanDerWaalsContact O-N 3.16Å; V494-S496 PolarHBondContact O-N 3.49Å; V494-K497 WeakPolarHBondContact O-CB 3.37Å; V494-K497 PolarHBondContact O-N 3.39Å; V494-K497 VanDerWaalsContact O-N 3.14Å; V494-Q498 PolarHBondContact O-N 2.97Å
495E56.8Low51.4Low93 Ų93112.7 Ų112.744%0.43558%0.583SS.*Hα-helixtrans-63-42.4179.2-162.2-158.4161.500111.5L491 K497 Q498 K499L491-E495 PolarHBondContact O-N 3.16Å; E495-K497 VanDerWaalsContact C-N 3.3Å; E495-K497 PolarHBondContact O-N 3.34Å; E495-Q498 PolarHBondContact O-N 2.87Å; E495-K499 HydrophobicContact CG-CD 4.41Å; E495-K499 WeakPolarHBondContact O-CB 3.47Å; E495-K499 PolarHBondContact O-N 2.93Å; E495-K499 VanDerWaalsContact OE1-CE 3.25Å; E495-K499 WeakPolarHBondContact OE1-CE 3.31Å; E495-K499 IonicContact OE1-NZ 3.11Å; E495-K499 PolarHBondContact OE1-NZ 2.87Å
496S53.4Low51.4Low54 Ų54113.2 Ų113.238%0.37859%0.591SS.*Hα-helixtrans-71.8-20.2176.562.90000113.9Q492 R493 V494 K500Q492-S496 VanDerWaalsContact O-CB 3.25Å; Q492-S496 WeakPolarHBondContact O-CB 3.4Å; Q492-S496 PolarHBondContact O-N 2.79Å; Q492-S496 VanDerWaalsContact O-N 3.09Å; Q492-S496 PolarHBondContact O-OG 2.96Å; R493-S496 PolarHBondContact O-OG 3.45Å; V494-S496 PolarHBondContact O-N 3.49Å; S496-K500 WeakPolarHBondContact O-CB 3.33Å; S496-K500 WeakPolarHBondContact O-CD 3.45Å; S496-K500 VanDerWaalsContact O-CG 3.29Å; S496-K500 WeakPolarHBondContact O-CG 3.43Å; S496-K500 PolarHBondContact O-N 3.24Å
497K54.8Low51.2Low146 Ų146113.1 Ų113.164%0.63560%0.599SS**Hα-helixtrans-73.1-48164.2-87179.7175.7176.50111.6R493 V494 E495 K499 K500 A501R493-K497 WeakPolarHBondContact O-CB 3.34Å; R493-K497 WeakPolarHBondContact O-CG 3.5Å; R493-K497 PolarHBondContact O-N 2.84Å; R493-K497 VanDerWaalsContact O-N 3.12Å; V494-K497 WeakPolarHBondContact O-CB 3.37Å; V494-K497 PolarHBondContact O-N 3.39Å; V494-K497 VanDerWaalsContact O-N 3.14Å; E495-K497 VanDerWaalsContact C-N 3.3Å; E495-K497 PolarHBondContact O-N 3.34Å; K497-K499 PolarHBondContact O-N 2.9Å; K497-K500 CarbonylContact O-C 3.48Å; K497-K500 WeakPolarHBondContact O-CA 3.38Å; K497-K500 PolarHBondContact O-N 3.05Å; K497-A501 PolarHBondContact O-N 3.34Å
498Q54.5Low50Low131 Ų131113.1 Ų113.161%0.61261%0.61SS**Hα-helixtrans-60.5-46.2179-74.4-180-20.400111.8V494 E495 K500 A501 A502V494-Q498 PolarHBondContact O-N 2.97Å; E495-Q498 PolarHBondContact O-N 2.87Å; Q498-K500 PolarHBondContact O-N 3.32Å; Q498-A501 PolarHBondContact O-N 3.23Å; Q498-A501 VanDerWaalsContact O-N 3.11Å; Q498-A502 PolarHBondContact O-N 2.95Å
499K53.1Low49.7Very low137 Ų137116.2 Ų116.260%0.59662%0.621SS**Hα-helixtrans-62.4-24173.8-78173.4167.6169.30113.7E495 K497 A503E495-K499 HydrophobicContact CG-CD 4.41Å; E495-K499 WeakPolarHBondContact O-CB 3.47Å; E495-K499 PolarHBondContact O-N 2.93Å; E495-K499 VanDerWaalsContact OE1-CE 3.25Å; E495-K499 WeakPolarHBondContact OE1-CE 3.31Å; E495-K499 IonicContact OE1-NZ 3.11Å; E495-K499 PolarHBondContact OE1-NZ 2.87Å; K497-K499 PolarHBondContact O-N 2.9Å; K499-A503 VanDerWaalsContact O-CB 3.31Å; K499-A503 WeakPolarHBondContact O-CB 3.38Å
500K47.2Very low49.1Very low156 Ų156121.5 Ų121.568%0.67864%0.643SS**Hα-helixtrans-88.5-20.9173.5-78.7176.8178.7171.50114.3S496 K497 Q498S496-K500 WeakPolarHBondContact O-CB 3.33Å; S496-K500 WeakPolarHBondContact O-CD 3.45Å; S496-K500 VanDerWaalsContact O-CG 3.29Å; S496-K500 WeakPolarHBondContact O-CG 3.43Å; S496-K500 PolarHBondContact O-N 3.24Å; K497-K500 CarbonylContact O-C 3.48Å; K497-K500 WeakPolarHBondContact O-CA 3.38Å; K497-K500 PolarHBondContact O-N 3.05Å; Q498-K500 PolarHBondContact O-N 3.32Å
501A48.2Very low48.5Very low53 Ų53125.6 Ų125.644%0.43866%0.662SS.*Hα-helixtrans-76-53.2170.800000110.4K497 Q498 A503 K504 E505K497-A501 PolarHBondContact O-N 3.34Å; Q498-A501 PolarHBondContact O-N 3.23Å; Q498-A501 VanDerWaalsContact O-N 3.11Å; A501-A503 PolarHBondContact O-N 2.8Å; A501-A503 VanDerWaalsContact O-N 3.09Å; A501-K504 PolarHBondContact O-N 3.26Å; A501-E505 PolarHBondContact O-N 3.24Å
502A48.4Very low48.3Very low85 Ų85125.6 Ų125.670%0.70266%0.662SS**THydrogen-bonded Turntrans-59.2-24.6177.900000113.6Q498Q498-A502 PolarHBondContact O-N 2.95Å
503A46.5Very low47.8Very low75 Ų75125.8 Ų125.862%0.6268%0.675SS**THydrogen-bonded Turntrans-87.67.3175.100000114.7K499 A501K499-A503 VanDerWaalsContact O-CB 3.31Å; K499-A503 WeakPolarHBondContact O-CB 3.38Å; A501-A503 PolarHBondContact O-N 2.8Å; A501-A503 VanDerWaalsContact O-N 3.09Å
504K39.4Very low47.1Very low177 Ų177130.6 Ų130.677%0.7769%0.694SS**THydrogen-bonded Turntrans-124-16.6-179.8-95.5-166.3167.9-165.50115.7A501 S506A501-K504 PolarHBondContact O-N 3.26Å; K504-S506 PolarHBondContact O-N 2.99Å
505E40.2Very low46.4Very low179 Ų179130.7 Ų130.784%0.83671%0.709SS**  trans-90.569.8178.2-69.1-176.2139.500111.7A501A501-E505 PolarHBondContact O-N 3.24Å
506S41.9Very low45.8Very low112 Ų112128.9 Ų128.978%0.78372%0.716SS**SBendtrans-134.716.1172.258.70000114.2K504K504-S506 PolarHBondContact O-N 2.99Å
507S37.9Very low45.3Very low111 Ų111132.1 Ų132.178%0.77674%0.738SS**SBendtrans-160.684.8170.765.10000115.2
508A33.4Very low44.7Very low105 Ų105131.6 Ų131.687%0.86875%0.747SS**  trans-170149.5148.100000110.2
509K44.1Very low44.4Very low213 Ų213131.5 Ų131.593%0.92675%0.751SS**  trans-110126.4159.3-77.3-170.6175-1670108
510E38.5Very low44.2Very low197 Ų197133.2 Ų133.292%0.92176%0.761SS**  trans-149.9139.8151.4-139.2158-155.700106.9
511E41.8Very low43.9Very low186 Ų186133 Ų13387%0.86977%0.768SS**  trans-88.3129.2-171.3-65.1175.9155.700110P513E511-P513 VanDerWaalsContact O-CD 3.24Å; E511-P513 WeakPolarHBondContact O-CD 3.22Å
512D51.1Low43.9Very low120 Ų120135.9 Ų135.964%0.64278%0.78SS**  trans-82.2111.5167.2176.8-0000109.4Y514D512-Y514 PolarHBondContact O-N 3.33Å; D512-Y514 VanDerWaalsContact O-N 3.17Å; D512-Y514 PolarHBondContact OD1-N 3.44Å
513P47.8Very low43.4Very low128 Ų128139.5 Ų139.583%0.83179%0.788SS**THydrogen-bonded Turntrans-77.17.3-177.2-14.433000114.7E511E511-P513 VanDerWaalsContact O-CD 3.24Å; E511-P513 WeakPolarHBondContact O-CD 3.22Å
514Y48.9Very low43.3Very low215 Ų215139.1 Ų139.184%0.84378%0.784SS**THydrogen-bonded Turntrans-125.60.7-176.7-143.5-101.4000115.6D512 G516D512-Y514 PolarHBondContact O-N 3.33Å; D512-Y514 VanDerWaalsContact O-N 3.17Å; D512-Y514 PolarHBondContact OD1-N 3.44Å; Y514-G516 PolarHBondContact O-N 2.83Å
515G45.6Very low43.7Very low71 Ų71139.1 Ų139.173%0.73279%0.787SS**  trans-78.537.2-179.600000116.3
516G44.1Very low44.2Very low56 Ų56134.8 Ų134.858%0.57778%0.782SS**  trans-118130.6-166.500000116.7Y514Y514-G516 PolarHBondContact O-N 2.83Å
517S42.9Very low44.6Very low121 Ų121138.3 Ų138.385%0.84679%0.786SS**  trans67.3145.9174.572.80000115.5
518T42.4Very low45.5Very low135 Ų135140.2 Ų140.283%0.82878%0.783SS**  cis-118.8122.623.5-490000114.2
519D49.1Very low46.5Very low130 Ų130143.1 Ų143.170%0.69578%0.783SS**  trans-117.4119.7153.5168.128000107.2
520E49.4Very low46.9Very low173 Ų173139.8 Ų139.881%0.80877%0.771SS**  trans-159.469.4162.3-161.6177.6171.800110.3
521N39.6Very low48.2Very low151 Ų151135.9 Ų135.981%0.80776%0.762SS**  trans-172.4100.7132.6-111.48.2000111
522T48.7Very low49.3Very low113 Ų113134.4 Ų134.469%0.69376%0.759SS**  trans-82.6124.5158.4-65.30000108.8A524T522-A524 HydrophobicContact CG2-CB 3.73Å
523D38.9Very low50Low162 Ų162134 Ų13487%0.86676%0.763SS**  trans-125.7136.1137.2-161.33.7000107.2
524A44.3Very low50.9Low67 Ų67137 Ų13755%0.55477%0.765SS**  trans-13069.8-156.600000112.4T522 A526T522-A524 HydrophobicContact CG2-CB 3.73Å; A524-A526 PolarHBondContact O-N 2.85Å
525E46.9Very low52.3Low177 Ų177132.6 Ų132.683%0.82776%0.756SS**  trans-72.589.2147.9-65.9-58.5158.100107.5E527E525-E527 VanDerWaalsContact C-N 3.34Å; E525-E527 PolarHBondContact O-N 3.39Å
526A50.4Low54.1Low87 Ų87131.3 Ų131.372%0.71974%0.735SS**  trans-67.898.1165.700000107A524 E528A524-A526 PolarHBondContact O-N 2.85Å; A526-E528 PolarHBondContact O-N 3.33Å
527E50.5Low56.2Low186 Ų186132.7 Ų132.787%0.86973%0.729SS**  trans-58.8105.6174-67.7-153.7167.100108.6E525 D529E525-E527 VanDerWaalsContact C-N 3.34Å; E525-E527 PolarHBondContact O-N 3.39Å; E527-D529 PolarHBondContact O-N 3.43Å
528E56.5Low58.5Low152 Ų152128.9 Ų128.971%0.7170%0.697SS**  trans-54.9126.5163.5-66.2-166.4158.600106.6A526 H530A526-E528 PolarHBondContact O-N 3.33Å; E528-H530 PolarHBondContact O-N 3.07Å; E528-H530 PolarHBondContact O-ND1 2.86Å
529D54.1Low60.8Low165 Ų165122.4 Ų122.488%0.88266%0.658SS**  trans-72.572.3-174.9-163.210.5000108.9E527E527-D529 PolarHBondContact O-N 3.43Å
530H54.1Low62.9Low143 Ų143121.6 Ų121.666%0.66265%0.65SS**PPolyproline II helixtrans-59.1119.4-169.5-76.594.5000108.5E528 I532E528-H530 PolarHBondContact O-N 3.07Å; E528-H530 PolarHBondContact O-ND1 2.86Å; H530-I532 PolarHBondContact O-N 3.09Å
531P66Low64.8Low115 Ų115115.6 Ų115.675%0.74763%0.634SS**PPolyproline II helixtrans-58.4128.1-175.722.9-33.1000109.6P533P531-P533 WeakPolarHBondContact O-CD 3.3Å; P531-P533 VanDerWaalsContact O-N 3.12Å
532I63.1Low67.3Low156 Ų156110.3 Ų110.380%0.860%0.604SS**PPolyproline II helixtrans-48.4121.3-179.8-62.3170.9000108.1H530 E534H530-I532 PolarHBondContact O-N 3.09Å; I532-E534 PolarHBondContact O-N 3.03Å
533P66.6Low69.5Low110 Ų110106.6 Ų106.671%0.71458%0.578SS**PPolyproline II helixtrans-53.3124.9-173.7-30.235.7000112P531 L535P531-P533 WeakPolarHBondContact O-CD 3.3Å; P531-P533 VanDerWaalsContact O-N 3.12Å; P533-L535 PolarHBondContact O-N 3.12Å
534E67.4Low72.2Confident191 Ų19198.9 Ų98.989%0.89354%0.537SS*.PPolyproline II helixtrans-56.5129.4-177.8-64.7-175.2156.100110.4I532I532-E534 PolarHBondContact O-N 3.03Å
535L77.1Confident74.6Confident124 Ų12497.2 Ų97.265%0.64952%0.517SS*.PPolyproline II helixtrans-71.7143.1-178.2-69.7175.5000110.4P533 D537P533-L535 PolarHBondContact O-N 3.12Å; L535-D537 PolarHBondContact O-N 3.3Å
536P83.6Confident76.8Confident44 Ų4489 Ų8929%0.28648%0.479SS..PPolyproline II helixtrans-74.9121.4-171.7-19.934.1000114.6F538 F565P536-F538 HydrophobicContact CB-CD1 3.99Å; P536-F538 HydrophobicContact CB-CD2 4.05Å; P536-F538 HydrophobicContact CB-CE1 3.44Å; P536-F538 VanDerWaalsContact CB-CE1 3.44Å; P536-F538 HydrophobicContact CB-CE2 3.52Å; P536-F538 HydrophobicContact CB-CG 4.26Å; P536-F538 HydrophobicContact CB-CZ 3.18Å; P536-F538 HydrophobicContact CG-CE1 4.47Å; P536-F538 HydrophobicContact CG-CE2 4.08Å; P536-F538 HydrophobicContact CG-CZ 3.81Å; P536-F538 PolarHBondContact O-N 3.3Å; P536-F565 VanDerWaalsContact O-CA 3.31Å; P536-F565 WeakPolarHBondContact O-CA 3.47Å; P536-F565 WeakPolarHBondContact O-CD1 3.46Å
537D89.4Confident78.7Confident84 Ų8487.9 Ų87.945%0.44946%0.457SS..  trans-7141.8-177.5-95.629.4000115.7L535 L539 H540 F565 N566L535-D537 PolarHBondContact O-N 3.3Å; D537-L539 PolarHBondContact O-N 3.01Å; D537-L539 VanDerWaalsContact O-N 3.09Å; D537-H540 HydrophobicContact CB-CB 4.16Å; D537-H540 PolarHBondContact O-N 3.37Å; D537-H540 IonicContact OD2-CG 3.65Å; D537-H540 IonicContact OD2-ND1 3.19Å; D537-H540 PolarHBondContact OD2-ND1 3.47Å; D537-F565 CarbonylContact C-O 3.59Å; D537-N566 HydrophobicContact CB-CB 4.4Å; D537-N566 VanDerWaalsContact CG-ND2 3.3Å; D537-N566 WeakPolarHBondContact OD1-CB 3.32Å; D537-N566 PolarHBondContact OD1-ND2 3.48Å; D537-N566 PolarHBondContact OD2-ND2 3.16Å
538F90.3Very high80.4Confident41 Ų4180.7 Ų80.718%0.1843%0.432CS..THydrogen-bonded Turntrans-62.3-21.2-174.1-55.7-40.3000115P536 F565 I611 Q615 M617P536-F538 HydrophobicContact CB-CD1 3.99Å; P536-F538 HydrophobicContact CB-CD2 4.05Å; P536-F538 HydrophobicContact CB-CE1 3.44Å; P536-F538 VanDerWaalsContact CB-CE1 3.44Å; P536-F538 HydrophobicContact CB-CE2 3.52Å; P536-F538 HydrophobicContact CB-CG 4.26Å; P536-F538 HydrophobicContact CB-CZ 3.18Å; P536-F538 HydrophobicContact CG-CE1 4.47Å; P536-F538 HydrophobicContact CG-CE2 4.08Å; P536-F538 HydrophobicContact CG-CZ 3.81Å; P536-F538 PolarHBondContact O-N 3.3Å; F538-F565 HydrophobicContact CB-CB 4.15Å; F538-F565 HydrophobicContact CB-CG 4.43Å; F538-F565 HydrophobicContact CD2-CB 4.45Å; F538-F565 AromaticContact CD2-CD1 3.59Å; F538-F565 HydrophobicContact CD2-CD1 3.59Å; F538-F565 HydrophobicContact CD2-CD2 4.42Å; F538-F565 AromaticContact CD2-CE1 3.85Å; F538-F565 HydrophobicContact CD2-CE1 3.85Å; F538-F565 AromaticContact CD2-CG 3.91Å; F538-F565 HydrophobicContact CD2-CG 3.91Å; F538-F565 HydrophobicContact CD2-CZ 4.4Å; F538-F565 HydrophobicContact CE2-CD1 4.05Å; F538-F565 AromaticContact CE2-CE1 3.94Å; F538-F565 HydrophobicContact CE2-CE1 3.94Å; F538-F565 HydrophobicContact CG-CD1 4.5Å; F538-F565 PolarHBondContact N-O 3.08Å; F538-I611 HydrophobicContact CB-CG2 4Å; F538-I611 HydrophobicContact CD2-CG2 3.84Å; F538-I611 HydrophobicContact CG-CG2 4.28Å; F538-Q615 HydrophobicContact CE2-CB 4.37Å; F538-Q615 HydrophobicContact CZ-CB 4.33Å; F538-Q615 WeakPolarHBondContact CZ-O 3.44Å; F538-M617 HydrophobicContact CB-CB 4.29Å; F538-M617 WeakPolarHBondContact O-CG 3.3Å
539L91.7Very high81.8Confident0 Ų081.9 Ų81.90%044%0.435CS..THydrogen-bonded Turntrans-11712.1-176.5-61.2-179.2000113.3D537 G541 K542 F544 I562 F565 N566 I608 I611D537-L539 PolarHBondContact O-N 3.01Å; D537-L539 VanDerWaalsContact O-N 3.09Å; L539-G541 PolarHBondContact O-N 3.1Å; L539-K542 HydrophobicContact CD2-CD 4.38Å; L539-K542 VanDerWaalsContact O-CB 3.27Å; L539-K542 WeakPolarHBondContact O-CB 3.41Å; L539-K542 WeakPolarHBondContact O-CG 3.24Å; L539-K542 PolarHBondContact O-N 3.37Å; L539-F544 HydrophobicContact CB-CE2 4.2Å; L539-F544 HydrophobicContact CD1-CE2 4.05Å; L539-F544 HydrophobicContact CD1-CZ 4.01Å; L539-F544 HydrophobicContact CD2-CE2 4.39Å; L539-F544 HydrophobicContact CD2-CZ 3.94Å; L539-F544 HydrophobicContact CG-CE2 4.45Å; L539-F544 HydrophobicContact CG-CZ 4.41Å; L539-I562 HydrophobicContact CD1-CB 4.42Å; L539-I562 HydrophobicContact CD1-CG1 4.24Å; L539-I562 HydrophobicContact CD1-CG2 4.41Å; L539-F565 WeakPolarHBondContact CA-O 3.34Å; L539-F565 HydrophobicContact CB-CB 4.2Å; L539-F565 WeakPolarHBondContact CB-O 3.23Å; L539-F565 HydrophobicContact CD1-CB 4.13Å; L539-F565 HydrophobicContact CD1-CD2 4.37Å; L539-F565 HydrophobicContact CG-CB 3.97Å; L539-F565 PolarHBondContact N-O 3.5Å; L539-N566 CarbonylContact C-O 3.42Å; L539-I608 HydrophobicContact CD1-CD1 4.23Å; L539-I611 HydrophobicContact CD2-CD1 3.76Å
540H91.7Very high83.4Confident113 Ų11375.3 Ų75.352%0.52340%0.399SS..THydrogen-bonded Turntrans-47.2131.6179.5-17388.4000113.3D537 K542 N566D537-H540 HydrophobicContact CB-CB 4.16Å; D537-H540 PolarHBondContact O-N 3.37Å; D537-H540 IonicContact OD2-CG 3.65Å; D537-H540 IonicContact OD2-ND1 3.19Å; D537-H540 PolarHBondContact OD2-ND1 3.47Å; H540-K542 PolarHBondContact O-N 3.48Å; H540-N566 VanDerWaalsContact CA-O 3.28Å; H540-N566 WeakPolarHBondContact CA-O 3.22Å; H540-N566 PolarHBondContact ND1-ND2 2.91Å; H540-N566 VanDerWaalsContact ND1-ND2 3.16Å
541G89.4Confident84.7Confident46 Ų4672 Ų7247%0.47439%0.39SS..THydrogen-bonded Turntrans65.930.2178.500000114.5L539L539-G541 PolarHBondContact O-N 3.1Å
542K93.4Very high85.1Confident41 Ų4174 Ų7418%0.17839%0.394CS..  trans-121.8120.9177.9-57-178.4-163.6-33.90110.1L539 H540 F544 E568 F579L539-K542 HydrophobicContact CD2-CD 4.38Å; L539-K542 VanDerWaalsContact O-CB 3.27Å; L539-K542 WeakPolarHBondContact O-CB 3.41Å; L539-K542 WeakPolarHBondContact O-CG 3.24Å; L539-K542 PolarHBondContact O-N 3.37Å; H540-K542 PolarHBondContact O-N 3.48Å; K542-F544 HydrophobicContact CB-CD2 4.34Å; K542-F544 HydrophobicContact CB-CE2 3.63Å; K542-F544 HydrophobicContact CB-CZ 4.2Å; K542-F544 WeakPolarHBondContact O-CD2 3.48Å; K542-E568 PolarHBondContact O-N 2.66Å; K542-F579 HydrophobicContact CB-CD2 4.17Å; K542-F579 HydrophobicContact CB-CE2 4.14Å; K542-F579 HydrophobicContact CD-CE2 3.83Å; K542-F579 HydrophobicContact CG-CE2 4.1Å
543H94.6Very high86.1Confident34 Ų3472.8 Ų72.816%0.15739%0.389CS..EExtended strand (participates in β ladder)trans-90.8127.8175.6-60.3-99.2000110.3E568 E570 K576 Q578 F579H543-E568 WeakPolarHBondContact CA-O 3.23Å; H543-E568 IonicContact CE1-OE2 3.7Å; H543-E568 PolarHBondContact CE1-OE2 2.85Å; H543-E568 IonicContact ND1-OE2 3.94Å; H543-E570 HydrophobicContact CB-CG 4.11Å; H543-E570 IonicContact CE1-OE1 3.82Å; H543-E570 IonicContact CG-OE1 3.61Å; H543-E570 IonicContact ND1-OE1 3.79Å; H543-E570 PolarHBondContact ND1-OE1 3.45Å; H543-K576 HydrophobicContact CB-CB 4.46Å; H543-K576 VanDerWaalsContact CB-O 3.32Å; H543-K576 WeakPolarHBondContact CB-O 3.35Å; H543-Q578 PolarHBondContact O-N 2.66Å; H543-F579 PolarHBondContact O-N 3.45Å; H543-F579 VanDerWaalsContact O-N 3.15Å
544F95.4Very high87.2Confident0 Ų069.6 Ų69.60%037%0.365CS..EExtended strand (participates in β ladder)trans-113.5138.8-178.8-70.5-92.2000111.7L539 K542 I562 E568 I569 E570 F579 V581 W607 I608L539-F544 HydrophobicContact CB-CE2 4.2Å; L539-F544 HydrophobicContact CD1-CE2 4.05Å; L539-F544 HydrophobicContact CD1-CZ 4.01Å; L539-F544 HydrophobicContact CD2-CE2 4.39Å; L539-F544 HydrophobicContact CD2-CZ 3.94Å; L539-F544 HydrophobicContact CG-CE2 4.45Å; L539-F544 HydrophobicContact CG-CZ 4.41Å; K542-F544 HydrophobicContact CB-CD2 4.34Å; K542-F544 HydrophobicContact CB-CE2 3.63Å; K542-F544 HydrophobicContact CB-CZ 4.2Å; K542-F544 WeakPolarHBondContact O-CD2 3.48Å; F544-I562 HydrophobicContact CB-CD1 4.09Å; F544-I562 HydrophobicContact CB-CG2 4.3Å; F544-I562 HydrophobicContact CD1-CD1 4.06Å; F544-I562 HydrophobicContact CD2-CD1 4.49Å; F544-I562 HydrophobicContact CD2-CG1 4.49Å; F544-I562 HydrophobicContact CD2-CG2 3.42Å; F544-I562 VanDerWaalsContact CD2-CG2 3.42Å; F544-I562 HydrophobicContact CE2-CG2 3.9Å; F544-I562 HydrophobicContact CG-CD1 3.97Å; F544-I562 HydrophobicContact CG-CG1 4.42Å; F544-I562 HydrophobicContact CG-CG2 3.94Å; F544-E568 PolarHBondContact N-O 2.83Å; F544-I569 WeakPolarHBondContact O-CA 3.17Å; F544-E570 PolarHBondContact O-N 3.05Å; F544-F579 WeakPolarHBondContact CA-O 3.41Å; F544-F579 HydrophobicContact CD1-CB 3.55Å; F544-F579 HydrophobicContact CD1-CG 4.39Å; F544-F579 HydrophobicContact CE1-CB 3.58Å; F544-F579 HydrophobicContact CE1-CD2 4.11Å; F544-F579 AromaticContact CE1-CG 3.96Å; F544-F579 HydrophobicContact CE1-CG 3.96Å; F544-F579 HydrophobicContact CG-CB 4.35Å; F544-F579 HydrophobicContact CZ-CB 4.4Å; F544-F579 HydrophobicContact CZ-CD2 4.11Å; F544-F579 HydrophobicContact CZ-CG 4.41Å; F544-V581 HydrophobicContact CD1-CG2 3.77Å; F544-V581 HydrophobicContact CE1-CG2 4.45Å; F544-W607 HydrophobicContact CE1-CE3 4.37Å; F544-W607 HydrophobicContact CE1-CH2 4.45Å; F544-W607 AromaticContact CE1-CZ3 3.69Å; F544-W607 HydrophobicContact CE1-CZ3 3.69Å; F544-W607 HydrophobicContact CZ-CH2 4.35Å; F544-W607 HydrophobicContact CZ-CZ3 4.02Å; F544-I608 HydrophobicContact CE1-CD1 3.78Å; F544-I608 HydrophobicContact CZ-CD1 4.14Å
545F94.1Very high88.3Confident32 Ų3265.2 Ų65.214%0.1434%0.34CS..EExtended strand (participates in β ladder)trans-117.9130.3167.4177.4-124000109.6Y547 E571 M573 V577 F579 V580 V581F545-Y547 AromaticContact CE1-CD2 3.88Å; F545-Y547 HydrophobicContact CE1-CD2 3.88Å; F545-Y547 HydrophobicContact CE1-CG 4.48Å; F545-Y547 HydrophobicContact CZ-CD2 4.41Å; F545-E571 WeakPolarHBondContact CE2-O 3.49Å; F545-M573 HydrophobicContact CB-SD 4.41Å; F545-M573 HydrophobicContact CD1-CB 4.32Å; F545-M573 HydrophobicContact CD1-CE 3.64Å; F545-M573 HydrophobicContact CD1-SD 3.63Å; F545-M573 HydrophobicContact CE1-CB 4.24Å; F545-M573 HydrophobicContact CE1-CE 3.86Å; F545-M573 HydrophobicContact CE1-SD 4.25Å; F545-M573 HydrophobicContact CG-SD 4.31Å; F545-V577 HydrophobicContact CB-CG1 3.7Å; F545-V577 HydrophobicContact CB-CG2 4.01Å; F545-F579 PolarHBondContact N-O 3.47Å; F545-V580 HydrophobicContact CD1-CG1 4.22Å; F545-V581 PolarHBondContact O-N 3.2Å
546L93.3Very high89Confident5 Ų568.6 Ų68.63%0.02634%0.344CS..EExtended strand (participates in β ladder)trans-97.793.6-178.4-60.1-172.5000110.2F550 R555 L558 L559 I562 V581L546-F550 HydrophobicContact CB-CE2 4.1Å; L546-F550 HydrophobicContact CB-CZ 4.41Å; L546-R555 HydrophobicContact CD1-CG 3.94Å; L546-R555 PolarHBondContact O-NH1 3.21Å; L546-R555 PolarHBondContact O-NH2 2.93Å; L546-L558 HydrophobicContact CD1-CB 4.26Å; L546-L558 HydrophobicContact CD2-CB 4.45Å; L546-L559 HydrophobicContact CD1-CD2 3.7Å; L546-L559 HydrophobicContact CD1-CG 3.85Å; L546-I562 HydrophobicContact CD2-CD1 4.03Å; L546-V581 HydrophobicContact CD2-CB 3.62Å; L546-V581 HydrophobicContact CD2-CG1 4.31Å; L546-V581 HydrophobicContact CD2-CG2 3.72Å
547Y90.8Very high89.4Confident64 Ų6469.8 Ų69.825%0.25135%0.348SS..EExtended strand (participates in β ladder)trans-86.2141.3-177.8-174.8-99.2000112.7F545 F550 V581 H587 S589 F590F545-Y547 AromaticContact CE1-CD2 3.88Å; F545-Y547 HydrophobicContact CE1-CD2 3.88Å; F545-Y547 HydrophobicContact CE1-CG 4.48Å; F545-Y547 HydrophobicContact CZ-CD2 4.41Å; Y547-F550 WeakPolarHBondContact O-CE2 3.42Å; Y547-F550 VanDerWaalsContact O-CZ 3.25Å; Y547-F550 WeakPolarHBondContact O-CZ 3.49Å; Y547-V581 PolarHBondContact N-O 3.35Å; Y547-H587 HydrophobicContact CE1-CB 4.32Å; Y547-H587 PolarHBondContact OH-CE1 3.31Å; Y547-H587 PolarHBondContact OH-ND1 2.8Å; Y547-H587 VanDerWaalsContact OH-ND1 3.09Å; Y547-S589 PolarHBondContact OH-OG 3.18Å; Y547-F590 AromaticContact CD1-CE1 3.44Å; Y547-F590 HydrophobicContact CD1-CE1 3.44Å; Y547-F590 VanDerWaalsContact CD1-CE1 3.44Å; Y547-F590 AromaticContact CD1-CZ 3.56Å; Y547-F590 HydrophobicContact CD1-CZ 3.56Å; Y547-F590 HydrophobicContact CD2-CE1 4.44Å; Y547-F590 AromaticContact CE1-CE1 3.56Å; Y547-F590 HydrophobicContact CE1-CE1 3.56Å; Y547-F590 AromaticContact CE1-CZ 3.8Å; Y547-F590 HydrophobicContact CE1-CZ 3.8Å; Y547-F590 AromaticContact CG-CE1 3.9Å; Y547-F590 HydrophobicContact CG-CE1 3.9Å; Y547-F590 HydrophobicContact CG-CZ 4.34Å
548G86.9Confident89.6Confident34 Ų3465.8 Ų65.835%0.35133%0.326SS..SBendtrans82.9-168.4172.900000115.8F550 R555G548-F550 WeakPolarHBondContact O-CD2 3.41Å; G548-F550 WeakPolarHBondContact O-CE2 3.22Å; G548-R555 PolarHBondContact O-NH2 3.36Å
549K83.9Confident89.8Confident177 Ų17767 Ų6777%0.7734%0.335SS*.  trans-97.6127.6-172.9-65.1-174.1179.7-176.70110.9S583K549-S583 PolarHBondContact O-OG 3.17Å
550F88.3Confident89.8Confident27 Ų2775.7 Ų75.712%0.11837%0.367CS..  trans-118.4114.9-178-65.1-86.1000109L546 Y547 G548 E554 R555 L558 P605L546-F550 HydrophobicContact CB-CE2 4.1Å; L546-F550 HydrophobicContact CB-CZ 4.41Å; Y547-F550 WeakPolarHBondContact O-CE2 3.42Å; Y547-F550 VanDerWaalsContact O-CZ 3.25Å; Y547-F550 WeakPolarHBondContact O-CZ 3.49Å; G548-F550 WeakPolarHBondContact O-CD2 3.41Å; G548-F550 WeakPolarHBondContact O-CE2 3.22Å; F550-E554 HydrophobicContact CB-CB 4.17Å; F550-E554 HydrophobicContact CD1-CG 4.42Å; F550-R555 HydrophobicContact CB-CB 3.83Å; F550-R555 HydrophobicContact CD2-CB 4.14Å; F550-R555 HydrophobicContact CG-CB 4.13Å; F550-L558 HydrophobicContact CD1-CD1 3.86Å; F550-L558 HydrophobicContact CE1-CD1 3.67Å; F550-L558 HydrophobicContact CZ-CD1 4.4Å; F550-P605 HydrophobicContact CE1-CG 3.94Å
551P82.2Confident89.9Confident73 Ų7372.7 Ų72.747%0.47435%0.352SS..  trans-73.1174.5-178.531.9-36.1000112.1N553 E554P551-N553 VanDerWaalsContact C-N 3.33Å; P551-N553 PolarHBondContact O-N 3.31Å; P551-E554 WeakPolarHBondContact O-CB 3.41Å; P551-E554 PolarHBondContact O-N 2.99Å
552N73Confident90.2Very high157 Ų15770.5 Ų70.584%0.8433%0.329SS*.THydrogen-bonded Turntrans50.738.9158.6-56.6-19.5000116.8E554N552-E554 PolarHBondContact O-N 3.42Å
553N84.1Confident90.2Very high131 Ų13173.1 Ų73.170%0.70135%0.348SS*.THydrogen-bonded Turntrans63.512.3-174.8-54-54.5000115.5P551 R555 R556 L557P551-N553 VanDerWaalsContact C-N 3.33Å; P551-N553 PolarHBondContact O-N 3.31Å; N553-R555 VanDerWaalsContact C-N 3.34Å; N553-R555 PolarHBondContact O-N 2.95Å; N553-R556 WeakPolarHBondContact O-CA 3.28Å; N553-R556 WeakPolarHBondContact O-CB 3.37Å; N553-R556 PolarHBondContact O-N 2.99Å; N553-L557 PolarHBondContact O-N 3.48Å; N553-L557 VanDerWaalsContact O-N 3.16Å
554E90.5Very high90Very high43 Ų4373 Ų7320%0.20135%0.353CS..Hα-helixtrans-58.7-41.3-175-173.1-174.7-162.500112.5F550 P551 N552 R556 L557 L558 Y609F550-E554 HydrophobicContact CB-CB 4.17Å; F550-E554 HydrophobicContact CD1-CG 4.42Å; P551-E554 WeakPolarHBondContact O-CB 3.41Å; P551-E554 PolarHBondContact O-N 2.99Å; N552-E554 PolarHBondContact O-N 3.42Å; E554-R556 VanDerWaalsContact C-N 3.27Å; E554-R556 PolarHBondContact O-N 3.04Å; E554-L557 WeakPolarHBondContact O-CB 3.41Å; E554-L557 PolarHBondContact O-N 2.97Å; E554-L558 HydrophobicContact CG-CD1 4.33Å; E554-L558 PolarHBondContact O-N 3.15Å; E554-Y609 VanDerWaalsContact CD-OH 3.26Å; E554-Y609 WeakPolarHBondContact CG-OH 3.46Å; E554-Y609 PolarHBondContact OE1-OH 3.29Å
555R90.7Very high89.9Confident99 Ų9973.4 Ų73.437%0.37436%0.355SS..Hα-helixtrans-54.2-42.3172.3179.2177.3-75-99.2-2.2111.7L546 G548 F550 N553 L557 L558 L559L546-R555 HydrophobicContact CD1-CG 3.94Å; L546-R555 PolarHBondContact O-NH1 3.21Å; L546-R555 PolarHBondContact O-NH2 2.93Å; G548-R555 PolarHBondContact O-NH2 3.36Å; F550-R555 HydrophobicContact CB-CB 3.83Å; F550-R555 HydrophobicContact CD2-CB 4.14Å; F550-R555 HydrophobicContact CG-CB 4.13Å; N553-R555 VanDerWaalsContact C-N 3.34Å; N553-R555 PolarHBondContact O-N 2.95Å; R555-L557 VanDerWaalsContact C-N 3.31Å; R555-L557 PolarHBondContact O-N 3.1Å; R555-L558 PolarHBondContact O-N 3.05Å; R555-L559 HydrophobicContact CG-CD1 4.12Å; R555-L559 HydrophobicContact CG-CG 4.37Å; R555-L559 WeakPolarHBondContact O-CB 3.18Å; R555-L559 WeakPolarHBondContact O-CG 3.13Å; R555-L559 PolarHBondContact O-N 2.83Å
556R91.3Very high89.8Confident195 Ų19575.2 Ų75.274%0.73637%0.366SS*.Hα-helixtrans-68.1-31.7178.6-171.9179.9177.892.12112N553 E554 R560N553-R556 WeakPolarHBondContact O-CA 3.28Å; N553-R556 WeakPolarHBondContact O-CB 3.37Å; N553-R556 PolarHBondContact O-N 2.99Å; E554-R556 VanDerWaalsContact C-N 3.27Å; E554-R556 PolarHBondContact O-N 3.04Å; R556-R560 WeakPolarHBondContact O-CB 3.44Å; R556-R560 PolarHBondContact O-N 2.89Å
557L93.4Very high89.8Confident69 Ų6975.3 Ų75.336%0.36137%0.368SS..Hα-helixtrans-71.8-43.7175.8-169.764.6000111.4N553 E554 R555 R560 Y561 Y609N553-L557 PolarHBondContact O-N 3.48Å; N553-L557 VanDerWaalsContact O-N 3.16Å; E554-L557 WeakPolarHBondContact O-CB 3.41Å; E554-L557 PolarHBondContact O-N 2.97Å; R555-L557 VanDerWaalsContact C-N 3.31Å; R555-L557 PolarHBondContact O-N 3.1Å; L557-R560 PolarHBondContact O-N 3.31Å; L557-Y561 HydrophobicContact CD1-CD2 4.35Å; L557-Y561 HydrophobicContact CD1-CE1 4.33Å; L557-Y561 HydrophobicContact CD1-CE2 3.67Å; L557-Y561 HydrophobicContact CD2-CE2 3.89Å; L557-Y561 HydrophobicContact CG-CD2 3.97Å; L557-Y561 HydrophobicContact CG-CE2 3.46Å; L557-Y561 VanDerWaalsContact CG-CE2 3.46Å; L557-Y561 WeakPolarHBondContact O-CD2 3.5Å; L557-Y561 PolarHBondContact O-N 2.83Å; L557-Y609 HydrophobicContact CD2-CE1 4.18Å; L557-Y609 HydrophobicContact CG-CE1 4.47Å
558L93.8Very high90Very high0 Ų077 Ų770%038%0.379CS..Hα-helixtrans-61.6-48.5173.5-71.9167.4000112L546 F550 E554 R555 R560 Y561 I562 V581 P605 I608 Y609L546-L558 HydrophobicContact CD1-CB 4.26Å; L546-L558 HydrophobicContact CD2-CB 4.45Å; F550-L558 HydrophobicContact CD1-CD1 3.86Å; F550-L558 HydrophobicContact CE1-CD1 3.67Å; F550-L558 HydrophobicContact CZ-CD1 4.4Å; E554-L558 HydrophobicContact CG-CD1 4.33Å; E554-L558 PolarHBondContact O-N 3.15Å; R555-L558 PolarHBondContact O-N 3.05Å; L558-R560 VanDerWaalsContact C-N 3.28Å; L558-R560 PolarHBondContact O-N 2.83Å; L558-Y561 PolarHBondContact O-N 3.3Å; L558-I562 WeakPolarHBondContact O-CB 3.38Å; L558-I562 VanDerWaalsContact O-CG1 3.31Å; L558-I562 WeakPolarHBondContact O-CG1 3.38Å; L558-I562 PolarHBondContact O-N 2.87Å; L558-V581 HydrophobicContact CD1-CG1 4.34Å; L558-P605 HydrophobicContact CD1-CB 4.07Å; L558-P605 HydrophobicContact CD1-CG 4.04Å; L558-P605 HydrophobicContact CD2-CB 4.04Å; L558-I608 HydrophobicContact CD2-CB 3.87Å; L558-I608 HydrophobicContact CD2-CG1 4.07Å; L558-I608 HydrophobicContact CD2-CG2 4.13Å; L558-Y609 HydrophobicContact CD2-CD1 4.47Å; L558-Y609 HydrophobicContact CD2-CE1 3.62Å; L558-Y609 HydrophobicContact CG-CE1 4.13Å; L558-Y609 WeakPolarHBondContact CG-OH 3.29Å
559L93.1Very high90.3Very high68 Ų6878 Ų7836%0.35638%0.375SS..Hα-helixtrans-53.2-46.6173.3-71.6171.6000111L546 R555 V563 I569L546-L559 HydrophobicContact CD1-CD2 3.7Å; L546-L559 HydrophobicContact CD1-CG 3.85Å; R555-L559 HydrophobicContact CG-CD1 4.12Å; R555-L559 HydrophobicContact CG-CG 4.37Å; R555-L559 WeakPolarHBondContact O-CB 3.18Å; R555-L559 WeakPolarHBondContact O-CG 3.13Å; R555-L559 PolarHBondContact O-N 2.83Å; L559-V563 WeakPolarHBondContact O-CG2 3.49Å; L559-V563 PolarHBondContact O-N 2.65Å; L559-V563 VanDerWaalsContact O-N 3.15Å; L559-I569 HydrophobicContact CB-CD1 4.42Å; L559-I569 HydrophobicContact CD2-CD1 3.55Å; L559-I569 HydrophobicContact CD2-CG2 3.9Å
560R92.8Very high90.7Very high181 Ų18171.6 Ų71.668%0.68335%0.348SS*.Hα-helixtrans-62.1-47178.7-176.4-179.3-178.9-177.21.3112.2R556 L557 L558 A564R556-R560 WeakPolarHBondContact O-CB 3.44Å; R556-R560 PolarHBondContact O-N 2.89Å; L557-R560 PolarHBondContact O-N 3.31Å; L558-R560 VanDerWaalsContact C-N 3.28Å; L558-R560 PolarHBondContact O-N 2.83Å; R560-A564 WeakPolarHBondContact O-CB 3.25Å; R560-A564 PolarHBondContact O-N 3.48Å
561Y94.1Very high90.5Very high50 Ų5077 Ų7720%0.19637%0.373CS..Hα-helixtrans-70.7-37.7-177.9-68.9-37.9000112.8L557 L558 A564 F565 I608 Y609 N612L557-Y561 HydrophobicContact CD1-CD2 4.35Å; L557-Y561 HydrophobicContact CD1-CE1 4.33Å; L557-Y561 HydrophobicContact CD1-CE2 3.67Å; L557-Y561 HydrophobicContact CD2-CE2 3.89Å; L557-Y561 HydrophobicContact CG-CD2 3.97Å; L557-Y561 HydrophobicContact CG-CE2 3.46Å; L557-Y561 VanDerWaalsContact CG-CE2 3.46Å; L557-Y561 WeakPolarHBondContact O-CD2 3.5Å; L557-Y561 PolarHBondContact O-N 2.83Å; L558-Y561 PolarHBondContact O-N 3.3Å; Y561-A564 PolarHBondContact O-N 3.27Å; Y561-F565 WeakPolarHBondContact O-CD2 3.29Å; Y561-F565 WeakPolarHBondContact O-CG 3.23Å; Y561-F565 PolarHBondContact O-N 2.86Å; Y561-I608 HydrophobicContact CD2-CG2 4.4Å; Y561-Y609 AromaticContact CD2-CD1 3.9Å; Y561-Y609 HydrophobicContact CD2-CD1 3.9Å; Y561-Y609 HydrophobicContact CD2-CE1 4.11Å; Y561-Y609 AromaticContact CE2-CD1 3.82Å; Y561-Y609 HydrophobicContact CE2-CD1 3.82Å; Y561-Y609 HydrophobicContact CE2-CE1 4.14Å; Y561-N612 HydrophobicContact CD1-CB 4.3Å; Y561-N612 HydrophobicContact CD2-CB 4.47Å; Y561-N612 HydrophobicContact CE1-CB 4.28Å; Y561-N612 VanDerWaalsContact CE1-CG 3.49Å; Y561-N612 WeakPolarHBondContact CE1-OD1 3.04Å; Y561-N612 HydrophobicContact CE2-CB 4.43Å; Y561-N612 HydrophobicContact CG-CB 4.42Å
562I94.3Very high90.6Very high0 Ų079.1 Ų79.10%037%0.373CS..Hα-helixtrans-65.5-48.7179.1-66.6163.4000110L539 F544 L546 L558 A564 F565 N566 G567 I569 I608L539-I562 HydrophobicContact CD1-CB 4.42Å; L539-I562 HydrophobicContact CD1-CG1 4.24Å; L539-I562 HydrophobicContact CD1-CG2 4.41Å; F544-I562 HydrophobicContact CB-CD1 4.09Å; F544-I562 HydrophobicContact CB-CG2 4.3Å; F544-I562 HydrophobicContact CD1-CD1 4.06Å; F544-I562 HydrophobicContact CD2-CD1 4.49Å; F544-I562 HydrophobicContact CD2-CG1 4.49Å; F544-I562 HydrophobicContact CD2-CG2 3.42Å; F544-I562 VanDerWaalsContact CD2-CG2 3.42Å; F544-I562 HydrophobicContact CE2-CG2 3.9Å; F544-I562 HydrophobicContact CG-CD1 3.97Å; F544-I562 HydrophobicContact CG-CG1 4.42Å; F544-I562 HydrophobicContact CG-CG2 3.94Å; L546-I562 HydrophobicContact CD2-CD1 4.03Å; L558-I562 WeakPolarHBondContact O-CB 3.38Å; L558-I562 VanDerWaalsContact O-CG1 3.31Å; L558-I562 WeakPolarHBondContact O-CG1 3.38Å; L558-I562 PolarHBondContact O-N 2.87Å; I562-A564 PolarHBondContact O-N 2.76Å; I562-F565 PolarHBondContact O-N 2.82Å; I562-N566 PolarHBondContact O-N 3.03Å; I562-G567 WeakPolarHBondContact O-CA 3.34Å; I562-G567 PolarHBondContact O-N 3.4Å; I562-I569 HydrophobicContact CB-CD1 3.77Å; I562-I569 HydrophobicContact CB-CG1 4.24Å; I562-I569 HydrophobicContact CD1-CD1 4.41Å; I562-I569 HydrophobicContact CG2-CD1 3.71Å; I562-I569 HydrophobicContact CG2-CG1 3.59Å; I562-I608 HydrophobicContact CD1-CG1 4.5Å; I562-I608 HydrophobicContact CG1-CD1 4.2Å; I562-I608 HydrophobicContact CG1-CG1 4.35Å; I562-I608 HydrophobicContact CG1-CG2 4.1Å
563V93.1Very high91Very high96 Ų9673.9 Ų73.958%0.58234%0.344SS*.Hα-helixtrans-63.8-40.5175.7175.50000112L559 F565 N566 I569L559-V563 WeakPolarHBondContact O-CG2 3.49Å; L559-V563 PolarHBondContact O-N 2.65Å; L559-V563 VanDerWaalsContact O-N 3.15Å; V563-F565 PolarHBondContact O-N 3.11Å; V563-N566 PolarHBondContact O-N 3.38Å; V563-N566 VanDerWaalsContact O-N 3.09Å; V563-I569 HydrophobicContact CG2-CD1 3.89Å; V563-I569 HydrophobicContact CG2-CG1 4.45Å
564A91.1Very high90.9Very high31 Ų3169.3 Ų69.326%0.25632%0.322SS..Hα-helixtrans-69-11-179.400000114.7R560 Y561 I562R560-A564 WeakPolarHBondContact O-CB 3.25Å; R560-A564 PolarHBondContact O-N 3.48Å; Y561-A564 PolarHBondContact O-N 3.27Å; I562-A564 PolarHBondContact O-N 2.76Å
565F93.2Very high90.6Very high9 Ų975.6 Ų75.64%0.03935%0.352CS..THydrogen-bonded Turntrans-114.522.6172-55.2-48.1000112.7P536 D537 F538 L539 Y561 I562 V563 G567 I611 N612P536-F565 VanDerWaalsContact O-CA 3.31Å; P536-F565 WeakPolarHBondContact O-CA 3.47Å; P536-F565 WeakPolarHBondContact O-CD1 3.46Å; D537-F565 CarbonylContact C-O 3.59Å; F538-F565 HydrophobicContact CB-CB 4.15Å; F538-F565 HydrophobicContact CB-CG 4.43Å; F538-F565 HydrophobicContact CD2-CB 4.45Å; F538-F565 AromaticContact CD2-CD1 3.59Å; F538-F565 HydrophobicContact CD2-CD1 3.59Å; F538-F565 HydrophobicContact CD2-CD2 4.42Å; F538-F565 AromaticContact CD2-CE1 3.85Å; F538-F565 HydrophobicContact CD2-CE1 3.85Å; F538-F565 AromaticContact CD2-CG 3.91Å; F538-F565 HydrophobicContact CD2-CG 3.91Å; F538-F565 HydrophobicContact CD2-CZ 4.4Å; F538-F565 HydrophobicContact CE2-CD1 4.05Å; F538-F565 AromaticContact CE2-CE1 3.94Å; F538-F565 HydrophobicContact CE2-CE1 3.94Å; F538-F565 HydrophobicContact CG-CD1 4.5Å; F538-F565 PolarHBondContact N-O 3.08Å; L539-F565 WeakPolarHBondContact CA-O 3.34Å; L539-F565 HydrophobicContact CB-CB 4.2Å; L539-F565 WeakPolarHBondContact CB-O 3.23Å; L539-F565 HydrophobicContact CD1-CB 4.13Å; L539-F565 HydrophobicContact CD1-CD2 4.37Å; L539-F565 HydrophobicContact CG-CB 3.97Å; L539-F565 PolarHBondContact N-O 3.5Å; Y561-F565 WeakPolarHBondContact O-CD2 3.29Å; Y561-F565 WeakPolarHBondContact O-CG 3.23Å; Y561-F565 PolarHBondContact O-N 2.86Å; I562-F565 PolarHBondContact O-N 2.82Å; V563-F565 PolarHBondContact O-N 3.11Å; F565-G567 PolarHBondContact O-N 3.32Å; F565-I611 HydrophobicContact CD2-CG2 4.02Å; F565-I611 HydrophobicContact CE2-CG2 4.09Å; F565-N612 HydrophobicContact CE2-CB 3.91Å; F565-N612 HydrophobicContact CZ-CB 3.99Å
566N92.4Very high90.4Very high71 Ų7177.4 Ų77.438%0.3836%0.362SS..THydrogen-bonded Turntrans60.733.9177.9-155.49000115.1D537 L539 H540 I562 V563D537-N566 HydrophobicContact CB-CB 4.4Å; D537-N566 VanDerWaalsContact CG-ND2 3.3Å; D537-N566 WeakPolarHBondContact OD1-CB 3.32Å; D537-N566 PolarHBondContact OD1-ND2 3.48Å; D537-N566 PolarHBondContact OD2-ND2 3.16Å; L539-N566 CarbonylContact C-O 3.42Å; H540-N566 VanDerWaalsContact CA-O 3.28Å; H540-N566 WeakPolarHBondContact CA-O 3.22Å; H540-N566 PolarHBondContact ND1-ND2 2.91Å; H540-N566 VanDerWaalsContact ND1-ND2 3.16Å; I562-N566 PolarHBondContact O-N 3.03Å; V563-N566 PolarHBondContact O-N 3.38Å; V563-N566 VanDerWaalsContact O-N 3.09Å
567G93.9Very high90.5Very high6 Ų668.3 Ų68.36%0.06233%0.328CS..  trans-90.1140.4167.600000111.9I562 F565I562-G567 WeakPolarHBondContact O-CA 3.34Å; I562-G567 PolarHBondContact O-N 3.4Å; F565-G567 PolarHBondContact O-N 3.32Å
568E94Very high90.5Very high101 Ų10168.7 Ų68.747%0.47233%0.328SS..EExtended strand (participates in β ladder)trans-86.7150.6177.1-70-173.8-137.400111K542 H543 F544K542-E568 PolarHBondContact O-N 2.66Å; H543-E568 WeakPolarHBondContact CA-O 3.23Å; H543-E568 IonicContact CE1-OE2 3.7Å; H543-E568 PolarHBondContact CE1-OE2 2.85Å; H543-E568 IonicContact ND1-OE2 3.94Å; F544-E568 PolarHBondContact N-O 2.83Å
569I93.4Very high90.5Very high53 Ų5369 Ų6927%0.27233%0.33SS..EExtended strand (participates in β ladder)trans-130.9118.4-175.7-47.8-174.6000109.9F544 L559 I562 V563F544-I569 WeakPolarHBondContact O-CA 3.17Å; L559-I569 HydrophobicContact CB-CD1 4.42Å; L559-I569 HydrophobicContact CD2-CD1 3.55Å; L559-I569 HydrophobicContact CD2-CG2 3.9Å; I562-I569 HydrophobicContact CB-CD1 3.77Å; I562-I569 HydrophobicContact CB-CG1 4.24Å; I562-I569 HydrophobicContact CD1-CD1 4.41Å; I562-I569 HydrophobicContact CG2-CD1 3.71Å; I562-I569 HydrophobicContact CG2-CG1 3.59Å; V563-I569 HydrophobicContact CG2-CD1 3.89Å; V563-I569 HydrophobicContact CG2-CG1 4.45Å
570E92.1Very high90.6Very high44 Ų4465.8 Ų65.821%0.20631%0.313CS..EExtended strand (participates in β ladder)trans-91.7139.1178.9-57.2-78.2150.700109.4H543 F544 Y572 S574 V577H543-E570 HydrophobicContact CB-CG 4.11Å; H543-E570 IonicContact CE1-OE1 3.82Å; H543-E570 IonicContact CG-OE1 3.61Å; H543-E570 IonicContact ND1-OE1 3.79Å; H543-E570 PolarHBondContact ND1-OE1 3.45Å; F544-E570 PolarHBondContact O-N 3.05Å; E570-Y572 VanDerWaalsContact C-N 3.3Å; E570-Y572 WeakPolarHBondContact CB-O 3.32Å; E570-S574 VanDerWaalsContact CD-OG 3.31Å; E570-S574 PolarHBondContact OE2-OG 3.06Å; E570-V577 HydrophobicContact CB-CG2 3.83Å; E570-V577 HydrophobicContact CG-CG2 3.73Å
571E85.1Confident90.7Very high140 Ų14057.1 Ų57.165%0.65428%0.28SS*.SBendtrans-78.3-18.5176.1-173.8164.1-142.400112.5F545F545-E571 WeakPolarHBondContact CE2-O 3.49Å
572Y83.6Confident90.6Very high117 Ų11755 Ų5546%0.45927%0.273SS..SBendtrans-131.6164.4-178.4-55.3-87000110.5E426 T427 E570 S574E426-Y572 PolarHBondContact O-OH 3.17Å; T427-Y572 PolarHBondContact OG1-OH 3.25Å; E570-Y572 VanDerWaalsContact C-N 3.3Å; E570-Y572 WeakPolarHBondContact CB-O 3.32Å; Y572-S574 VanDerWaalsContact C-N 3.28Å; Y572-S574 PolarHBondContact O-N 2.71Å
573M82Confident90.2Very high48 Ų4857.7 Ų57.724%0.23629%0.291CS..  trans-76.178.8172.6-166.38186.100110.1F545 V577 V580 A593 L600F545-M573 HydrophobicContact CB-SD 4.41Å; F545-M573 HydrophobicContact CD1-CB 4.32Å; F545-M573 HydrophobicContact CD1-CE 3.64Å; F545-M573 HydrophobicContact CD1-SD 3.63Å; F545-M573 HydrophobicContact CE1-CB 4.24Å; F545-M573 HydrophobicContact CE1-CE 3.86Å; F545-M573 HydrophobicContact CE1-SD 4.25Å; F545-M573 HydrophobicContact CG-SD 4.31Å; M573-V577 HydrophobicContact SD-CB 4.37Å; M573-V577 HydrophobicContact SD-CG1 4.04Å; M573-V580 HydrophobicContact CE-CG1 4.14Å; M573-V580 HydrophobicContact CE-CG2 3.66Å; M573-V580 HydrophobicContact SD-CG2 3.66Å; M573-A593 HydrophobicContact CE-CB 3.96Å; M573-L600 HydrophobicContact CE-CD1 4.18Å; M573-L600 HydrophobicContact CG-CD1 4.36Å; M573-L600 HydrophobicContact SD-CD1 3.87Å; M573-L600 HydrophobicContact SD-CD2 3.83Å
574S82.1Confident89.7Confident35 Ų3555 Ų5525%0.24528%0.283CS..  trans-84.5160.2175.8690000111.7E570 Y572 K576 V577E570-S574 VanDerWaalsContact CD-OG 3.31Å; E570-S574 PolarHBondContact OE2-OG 3.06Å; Y572-S574 VanDerWaalsContact C-N 3.28Å; Y572-S574 PolarHBondContact O-N 2.71Å; S574-K576 PolarHBondContact O-N 2.6Å; S574-V577 WeakPolarHBondContact O-CB 3.49Å; S574-V577 WeakPolarHBondContact O-CG2 3.18Å; S574-V577 PolarHBondContact O-N 3.36Å
575E84.1Confident89.5Confident174 Ų17456 Ų5681%0.81330%0.295SS*.THydrogen-bonded Turntrans-56.6-16.7177.1-60.6176.9177.400114.2N597E575-N597 WeakPolarHBondContact CA-OD1 3.27Å
576K86.4Confident89.2Confident137 Ų13758.5 Ų58.560%0.59631%0.305SS*.THydrogen-bonded Turntrans-80-24.6177.1-59.9-177.3-176.4176.40113.2H543 S574 Q578H543-K576 HydrophobicContact CB-CB 4.46Å; H543-K576 VanDerWaalsContact CB-O 3.32Å; H543-K576 WeakPolarHBondContact CB-O 3.35Å; S574-K576 PolarHBondContact O-N 2.6Å; K576-Q578 PolarHBondContact O-N 2.98Å
577V93Very high88.9Confident4 Ų459.4 Ų59.42%0.02431%0.306CS..  trans-58.8125.8-176.3177.70000109.3F545 E570 M573 S574 V580 L600F545-V577 HydrophobicContact CB-CG1 3.7Å; F545-V577 HydrophobicContact CB-CG2 4.01Å; E570-V577 HydrophobicContact CB-CG2 3.83Å; E570-V577 HydrophobicContact CG-CG2 3.73Å; M573-V577 HydrophobicContact SD-CB 4.37Å; M573-V577 HydrophobicContact SD-CG1 4.04Å; S574-V577 WeakPolarHBondContact O-CB 3.49Å; S574-V577 WeakPolarHBondContact O-CG2 3.18Å; S574-V577 PolarHBondContact O-N 3.36Å; V577-V580 HydrophobicContact CG1-CG2 4.2Å; V577-L600 HydrophobicContact CB-CD2 3.89Å; V577-L600 HydrophobicContact CG1-CD2 3.64Å; V577-L600 WeakPolarHBondContact O-CD2 3.15Å
578Q93.1Very high88.5Confident77 Ų7766.9 Ų66.936%0.3634%0.34SS..  trans-106.1-29.3174-172.4170.358.100111.8H543 K576 N601H543-Q578 PolarHBondContact O-N 2.66Å; K576-Q578 PolarHBondContact O-N 2.98Å; Q578-N601 WeakPolarHBondContact O-CB 3.36Å; Q578-N601 PolarHBondContact O-N 2.8Å; Q578-N601 PolarHBondContact O-ND2 3.01Å
579F94.5Very high88Confident7 Ų763.9 Ų63.93%0.03133%0.33CS..EExtended strand (participates in β ladder)trans-127.8121.4-175.1-63.8-76.3000112.4K542 H543 F544 F545 N601 V603 W607 Y620K542-F579 HydrophobicContact CB-CD2 4.17Å; K542-F579 HydrophobicContact CB-CE2 4.14Å; K542-F579 HydrophobicContact CD-CE2 3.83Å; K542-F579 HydrophobicContact CG-CE2 4.1Å; H543-F579 PolarHBondContact O-N 3.45Å; H543-F579 VanDerWaalsContact O-N 3.15Å; F544-F579 WeakPolarHBondContact CA-O 3.41Å; F544-F579 HydrophobicContact CD1-CB 3.55Å; F544-F579 HydrophobicContact CD1-CG 4.39Å; F544-F579 HydrophobicContact CE1-CB 3.58Å; F544-F579 HydrophobicContact CE1-CD2 4.11Å; F544-F579 AromaticContact CE1-CG 3.96Å; F544-F579 HydrophobicContact CE1-CG 3.96Å; F544-F579 HydrophobicContact CG-CB 4.35Å; F544-F579 HydrophobicContact CZ-CB 4.4Å; F544-F579 HydrophobicContact CZ-CD2 4.11Å; F544-F579 HydrophobicContact CZ-CG 4.41Å; F545-F579 PolarHBondContact N-O 3.47Å; F579-N601 WeakPolarHBondContact CA-O 3.2Å; F579-N601 HydrophobicContact CD1-CB 3.74Å; F579-N601 HydrophobicContact CE1-CB 3.84Å; F579-V603 HydrophobicContact CB-CG2 4.3Å; F579-V603 HydrophobicContact CD1-CG1 4.19Å; F579-W607 HydrophobicContact CB-CZ3 4.42Å; F579-W607 AromaticContact CD1-CH2 3.93Å; F579-W607 HydrophobicContact CD1-CH2 3.93Å; F579-W607 AromaticContact CD1-CZ3 3.56Å; F579-W607 HydrophobicContact CD1-CZ3 3.56Å; F579-W607 HydrophobicContact CD2-CH2 4.37Å; F579-W607 HydrophobicContact CD2-CZ3 4.32Å; F579-W607 AromaticContact CE1-CH2 3.74Å; F579-W607 HydrophobicContact CE1-CH2 3.74Å; F579-W607 AromaticContact CE1-CZ3 3.85Å; F579-W607 HydrophobicContact CE1-CZ3 3.85Å; F579-W607 HydrophobicContact CE2-CH2 4.19Å; F579-W607 HydrophobicContact CG-CH2 4.25Å; F579-W607 AromaticContact CG-CZ3 3.82Å; F579-W607 HydrophobicContact CG-CZ3 3.82Å; F579-W607 AromaticContact CZ-CH2 3.88Å; F579-W607 HydrophobicContact CZ-CH2 3.88Å; F579-W607 HydrophobicContact CZ-CZ3 4.35Å; F579-Y620 AromaticContact CE1-CD1 3.73Å; F579-Y620 HydrophobicContact CE1-CD1 3.73Å; F579-Y620 HydrophobicContact CE1-CD2 4.21Å; F579-Y620 HydrophobicContact CE1-CE1 4.04Å; F579-Y620 HydrophobicContact CE1-CE2 4.48Å; F579-Y620 AromaticContact CE1-CG 3.82Å; F579-Y620 HydrophobicContact CE1-CG 3.82Å; F579-Y620 HydrophobicContact CZ-CD1 4.13Å; F579-Y620 HydrophobicContact CZ-CE1 4.29Å
580V93.9Very high87.8Confident0 Ų061.5 Ų61.50%032%0.318CS..EExtended strand (participates in β ladder)trans-101.9104.4176-175.80000108.2F545 M573 V577 F590 L600 N601 F602 V603F545-V580 HydrophobicContact CD1-CG1 4.22Å; M573-V580 HydrophobicContact CE-CG1 4.14Å; M573-V580 HydrophobicContact CE-CG2 3.66Å; M573-V580 HydrophobicContact SD-CG2 3.66Å; V577-V580 HydrophobicContact CG1-CG2 4.2Å; V580-F590 HydrophobicContact CG1-CE1 4.47Å; V580-L600 HydrophobicContact CG2-CB 4.41Å; V580-L600 HydrophobicContact CG2-CD1 4.43Å; V580-L600 HydrophobicContact CG2-CD2 3.82Å; V580-L600 HydrophobicContact CG2-CG 4.46Å; V580-N601 PolarHBondContact N-O 2.91Å; V580-F602 HydrophobicContact CB-CD1 3.55Å; V580-F602 HydrophobicContact CB-CE1 3.83Å; V580-F602 HydrophobicContact CB-CG 4.32Å; V580-F602 HydrophobicContact CG1-CD1 3.72Å; V580-F602 HydrophobicContact CG1-CE1 3.91Å; V580-F602 HydrophobicContact CG2-CD1 4Å; V580-F602 HydrophobicContact CG2-CE1 3.76Å; V580-F602 HydrophobicContact CG2-CZ 4.38Å; V580-F602 CarbonylContact O-C 3.58Å; V580-F602 WeakPolarHBondContact O-CA 3.18Å; V580-V603 PolarHBondContact O-N 2.85Å
581V94.5Very high87.5Confident0 Ų064.4 Ų64.40%033%0.331CS..EExtended strand (participates in β ladder)trans-84.4123.2177.9-165.40000109F544 F545 L546 Y547 L558 V603 P605F544-V581 HydrophobicContact CD1-CG2 3.77Å; F544-V581 HydrophobicContact CE1-CG2 4.45Å; F545-V581 PolarHBondContact O-N 3.2Å; L546-V581 HydrophobicContact CD2-CB 3.62Å; L546-V581 HydrophobicContact CD2-CG1 4.31Å; L546-V581 HydrophobicContact CD2-CG2 3.72Å; Y547-V581 PolarHBondContact N-O 3.35Å; L558-V581 HydrophobicContact CD1-CG1 4.34Å; V581-V603 VanDerWaalsContact CA-O 3.32Å; V581-V603 WeakPolarHBondContact CA-O 3.25Å; V581-V603 HydrophobicContact CB-CG2 4.49Å; V581-V603 HydrophobicContact CG2-CG2 4.05Å; V581-P605 HydrophobicContact CG1-CG 3.94Å
582T92.5Very high87.5Confident6 Ų662 Ų624%0.03732%0.323CS..EExtended strand (participates in β ladder)trans-133.5135.5176.5179.30000111.5G584 F590 V603 P605 V625T582-G584 VanDerWaalsContact C-N 3.26Å; T582-G584 PolarHBondContact OG1-N 3.45Å; T582-G584 VanDerWaalsContact OG1-N 3.15Å; T582-F590 HydrophobicContact CG2-CE2 4.06Å; T582-F590 HydrophobicContact CG2-CZ 3.95Å; T582-V603 PolarHBondContact N-O 2.62Å; T582-P605 WeakPolarHBondContact O-CD 3.26Å; T582-V625 HydrophobicContact CG2-CB 4.42Å; T582-V625 HydrophobicContact CG2-CG1 4.45Å; T582-V625 HydrophobicContact CG2-CG2 3.75Å
583S86.6Confident87.6Confident56 Ų5656.8 Ų56.839%0.39230%0.304SS..SBendtrans-75.6-15171.453.90000113.1K549K549-S583 PolarHBondContact O-OG 3.17Å
584G83.2Confident87.8Confident39 Ų3957.1 Ų57.140%0.40231%0.307SS..SBendtrans-88.9-172.3-17900000114.5T582T582-G584 VanDerWaalsContact C-N 3.26Å; T582-G584 PolarHBondContact OG1-N 3.45Å; T582-G584 VanDerWaalsContact OG1-N 3.15Å
585G85.2Confident88Confident51 Ų5162.6 Ų62.653%0.52633%0.33SS..SBendtrans-80.2-160163.200000111.8V625G585-V625 VanDerWaalsContact C-CG1 3.47Å
586W87.8Confident88Confident63 Ų6361.2 Ų61.224%0.23932%0.324CS..  trans-59.7154.6167.4-163.7-106.3000111.2F590 E591 L594 F602 V625 P627W586-F590 HydrophobicContact CD2-CB 4.37Å; W586-F590 AromaticContact CD2-CD2 3.97Å; W586-F590 HydrophobicContact CD2-CD2 3.97Å; W586-F590 AromaticContact CE3-CD2 3.91Å; W586-F590 HydrophobicContact CE3-CD2 3.91Å; W586-F590 HydrophobicContact CG-CD2 4.38Å; W586-F590 HydrophobicContact CH2-CB 4.07Å; W586-F590 HydrophobicContact CZ2-CB 3.83Å; W586-F590 HydrophobicContact CZ3-CB 4.44Å; W586-F590 HydrophobicContact CZ3-CD2 4.31Å; W586-E591 HydrophobicContact CZ2-CG 3.86Å; W586-E591 PolarHBondContact NE1-OE1 2.99Å; W586-L594 HydrophobicContact CH2-CD1 3.82Å; W586-L594 HydrophobicContact CZ2-CD1 4.26Å; W586-F602 HydrophobicContact CH2-CD2 4.05Å; W586-F602 HydrophobicContact CH2-CE2 4.23Å; W586-F602 HydrophobicContact CZ3-CB 4.47Å; W586-F602 AromaticContact CZ3-CD2 3.87Å; W586-F602 HydrophobicContact CZ3-CD2 3.87Å; W586-F602 HydrophobicContact CZ3-CE2 4.48Å; W586-F602 HydrophobicContact CZ3-CG 4.2Å; W586-V625 HydrophobicContact CE3-CG1 4.36Å; W586-V625 WeakPolarHBondContact CZ3-O 3.43Å; W586-P627 HydrophobicContact CD2-CB 4.28Å; W586-P627 HydrophobicContact CD2-CG 3.83Å; W586-P627 HydrophobicContact CE3-CG 4.14Å; W586-P627 HydrophobicContact CG-CB 4.25Å; W586-P627 HydrophobicContact CG-CG 4.32Å; W586-P627 HydrophobicContact CH2-CG 4.27Å; W586-P627 HydrophobicContact CZ2-CG 3.95Å; W586-P627 HydrophobicContact CZ3-CG 4.36Å
587H85.8Confident88Confident89 Ų8956 Ų5641%0.41230%0.303SS..  trans-140.4140.9179.3-168-95.4000108.3Y547 S589 F590Y547-H587 HydrophobicContact CE1-CB 4.32Å; Y547-H587 PolarHBondContact OH-CE1 3.31Å; Y547-H587 PolarHBondContact OH-ND1 2.8Å; Y547-H587 VanDerWaalsContact OH-ND1 3.09Å; H587-S589 PolarHBondContact ND1-OG 3.03Å; H587-S589 PolarHBondContact O-N 3.23Å; H587-F590 HydrophobicContact CB-CD1 4.2Å; H587-F590 HydrophobicContact CB-CD2 4Å; H587-F590 HydrophobicContact CB-CE1 4.05Å; H587-F590 HydrophobicContact CB-CE2 3.83Å; H587-F590 HydrophobicContact CB-CG 4.18Å; H587-F590 HydrophobicContact CB-CZ 3.86Å; H587-F590 VanDerWaalsContact O-CB 3.24Å; H587-F590 WeakPolarHBondContact O-CB 3.37Å; H587-F590 WeakPolarHBondContact O-CG 3.33Å; H587-F590 PolarHBondContact O-N 3.29Å
588E84.9Confident87.6Confident163 Ų16360.9 Ų60.976%0.76234%0.335SS*.THydrogen-bonded Turntrans-55.1-41-172.7-62.4172.6162.300111.6F590 E591E588-F590 PolarHBondContact O-N 2.96Å; E588-E591 WeakPolarHBondContact O-CB 3.34Å; E588-E591 PolarHBondContact O-N 2.7Å
589S84.6Confident87.3Confident39 Ų3963 Ų6327%0.27335%0.35SS..Hα-helixtrans-67.70.4176.473.30000115.9Y547 H587 A593Y547-S589 PolarHBondContact OH-OG 3.18Å; H587-S589 PolarHBondContact ND1-OG 3.03Å; H587-S589 PolarHBondContact O-N 3.23Å; S589-A593 WeakPolarHBondContact O-CB 3.31Å; S589-A593 PolarHBondContact O-N 2.87Å
590F88.4Confident87.1Confident2 Ų263.1 Ų63.11%0.00935%0.35CS..Hα-helixtrans-79.6-25168.3-63.4-16.5000111.6Y547 V580 T582 W586 H587 E588 L594 F602Y547-F590 AromaticContact CD1-CE1 3.44Å; Y547-F590 HydrophobicContact CD1-CE1 3.44Å; Y547-F590 VanDerWaalsContact CD1-CE1 3.44Å; Y547-F590 AromaticContact CD1-CZ 3.56Å; Y547-F590 HydrophobicContact CD1-CZ 3.56Å; Y547-F590 HydrophobicContact CD2-CE1 4.44Å; Y547-F590 AromaticContact CE1-CE1 3.56Å; Y547-F590 HydrophobicContact CE1-CE1 3.56Å; Y547-F590 AromaticContact CE1-CZ 3.8Å; Y547-F590 HydrophobicContact CE1-CZ 3.8Å; Y547-F590 AromaticContact CG-CE1 3.9Å; Y547-F590 HydrophobicContact CG-CE1 3.9Å; Y547-F590 HydrophobicContact CG-CZ 4.34Å; V580-F590 HydrophobicContact CG1-CE1 4.47Å; T582-F590 HydrophobicContact CG2-CE2 4.06Å; T582-F590 HydrophobicContact CG2-CZ 3.95Å; W586-F590 HydrophobicContact CD2-CB 4.37Å; W586-F590 AromaticContact CD2-CD2 3.97Å; W586-F590 HydrophobicContact CD2-CD2 3.97Å; W586-F590 AromaticContact CE3-CD2 3.91Å; W586-F590 HydrophobicContact CE3-CD2 3.91Å; W586-F590 HydrophobicContact CG-CD2 4.38Å; W586-F590 HydrophobicContact CH2-CB 4.07Å; W586-F590 HydrophobicContact CZ2-CB 3.83Å; W586-F590 HydrophobicContact CZ3-CB 4.44Å; W586-F590 HydrophobicContact CZ3-CD2 4.31Å; H587-F590 HydrophobicContact CB-CD1 4.2Å; H587-F590 HydrophobicContact CB-CD2 4Å; H587-F590 HydrophobicContact CB-CE1 4.05Å; H587-F590 HydrophobicContact CB-CE2 3.83Å; H587-F590 HydrophobicContact CB-CG 4.18Å; H587-F590 HydrophobicContact CB-CZ 3.86Å; H587-F590 VanDerWaalsContact O-CB 3.24Å; H587-F590 WeakPolarHBondContact O-CB 3.37Å; H587-F590 WeakPolarHBondContact O-CG 3.33Å; H587-F590 PolarHBondContact O-N 3.29Å; E588-F590 PolarHBondContact O-N 2.96Å; F590-L594 WeakPolarHBondContact O-CB 3.47Å; F590-L594 WeakPolarHBondContact O-CG 3.46Å; F590-L594 PolarHBondContact O-N 3.4Å; F590-F602 HydrophobicContact CB-CD1 4.09Å; F590-F602 HydrophobicContact CB-CE1 3.59Å; F590-F602 HydrophobicContact CB-CE2 4.27Å; F590-F602 HydrophobicContact CB-CZ 3.7Å; F590-F602 AromaticContact CD1-CD1 3.74Å; F590-F602 HydrophobicContact CD1-CD1 3.74Å; F590-F602 AromaticContact CD1-CE1 3.37Å; F590-F602 HydrophobicContact CD1-CE1 3.37Å; F590-F602 HydrophobicContact CD1-CZ 4.29Å; F590-F602 AromaticContact CD2-CD1 3.65Å; F590-F602 HydrophobicContact CD2-CD1 3.65Å; F590-F602 AromaticContact CD2-CE1 3.99Å; F590-F602 HydrophobicContact CD2-CE1 3.99Å; F590-F602 HydrophobicContact CD2-CG 4.19Å; F590-F602 HydrophobicContact CE1-CD1 4Å; F590-F602 AromaticContact CE1-CE1 3.98Å; F590-F602 HydrophobicContact CE1-CE1 3.98Å; F590-F602 AromaticContact CE2-CD1 3.94Å; F590-F602 HydrophobicContact CE2-CD1 3.94Å; F590-F602 AromaticContact CG-CD1 3.56Å; F590-F602 HydrophobicContact CG-CD1 3.56Å; F590-F602 AromaticContact CG-CE1 3.38Å; F590-F602 HydrophobicContact CG-CE1 3.38Å; F590-F602 HydrophobicContact CG-CG 4.36Å; F590-F602 HydrophobicContact CG-CZ 4.04Å; F590-F602 HydrophobicContact CZ-CD1 4.1Å
591E85.6Confident87.1Confident105 Ų10564.8 Ų64.849%0.49136%0.359SS..Hα-helixtrans-73.1-42.9174-67.7166.2-140.500110.1W586 E588 L594 M595W586-E591 HydrophobicContact CZ2-CG 3.86Å; W586-E591 PolarHBondContact NE1-OE1 2.99Å; E588-E591 WeakPolarHBondContact O-CB 3.34Å; E588-E591 PolarHBondContact O-N 2.7Å; E591-L594 PolarHBondContact O-N 3.29Å; E591-M595 WeakPolarHBondContact O-CG 3.44Å; E591-M595 PolarHBondContact O-N 2.85Å
592D85.4Confident87.1Confident89 Ų8965.1 Ų65.148%0.47636%0.361SS..Hα-helixtrans-56.5-51.1170.2-60.9-41.7000111.4L594 M595 E596D592-L594 VanDerWaalsContact C-N 3.26Å; D592-L594 PolarHBondContact O-N 3.18Å; D592-M595 WeakPolarHBondContact O-CB 3.32Å; D592-M595 PolarHBondContact O-N 2.87Å; D592-M595 WeakPolarHBondContact OD1-CE 3.23Å; D592-E596 PolarHBondContact O-N 3.21Å; D592-E596 VanDerWaalsContact O-N 3.15Å
593A85.6Confident87.2Confident8 Ų864.9 Ų64.97%0.06636%0.359CS..Hα-helixtrans-62.5-29.617900000113.3M573 S589 N597 L600M573-A593 HydrophobicContact CE-CB 3.96Å; S589-A593 WeakPolarHBondContact O-CB 3.31Å; S589-A593 PolarHBondContact O-N 2.87Å; A593-N597 PolarHBondContact O-N 2.6Å; A593-L600 HydrophobicContact CB-CD1 3.76Å; A593-L600 WeakPolarHBondContact O-CD1 3.43Å
594L87.5Confident87.6Confident55 Ų5566.7 Ų66.729%0.28836%0.36SS..Hα-helixtrans-75.9-27.2173.9-83.6169.7000113.6W586 F590 E591 D592 N597 C598 L600 F602W586-L594 HydrophobicContact CH2-CD1 3.82Å; W586-L594 HydrophobicContact CZ2-CD1 4.26Å; F590-L594 WeakPolarHBondContact O-CB 3.47Å; F590-L594 WeakPolarHBondContact O-CG 3.46Å; F590-L594 PolarHBondContact O-N 3.4Å; E591-L594 PolarHBondContact O-N 3.29Å; D592-L594 VanDerWaalsContact C-N 3.26Å; D592-L594 PolarHBondContact O-N 3.18Å; L594-N597 CarbonylContact O-C 3.57Å; L594-C598 WeakPolarHBondContact O-CA 3.22Å; L594-C598 PolarHBondContact O-N 2.89Å; L594-L600 HydrophobicContact CD2-CB 4.21Å; L594-F602 HydrophobicContact CD1-CE2 3.79Å; L594-F602 HydrophobicContact CD2-CE2 3.99Å; L594-F602 HydrophobicContact CG-CE2 3.67Å; L594-F602 HydrophobicContact CG-CZ 4.13Å
595M85.1Confident88.1Confident151 Ų15165.2 Ų65.274%0.74434%0.343SS*.Hα-helixtrans-70.2-35.1171.4-69.6-171.2-7000111.4E591 D592E591-M595 WeakPolarHBondContact O-CG 3.44Å; E591-M595 PolarHBondContact O-N 2.85Å; D592-M595 WeakPolarHBondContact O-CB 3.32Å; D592-M595 PolarHBondContact O-N 2.87Å; D592-M595 WeakPolarHBondContact OD1-CE 3.23Å
596E84.5Confident88.5Confident144 Ų14465.4 Ų65.467%0.67334%0.336SS*.Hα-helixtrans-74.5-47.2172.3-65.1176.9171.900111.8D592D592-E596 PolarHBondContact O-N 3.21Å; D592-E596 VanDerWaalsContact O-N 3.15Å
597N85.8Confident88.9Confident29 Ų2962.4 Ų62.416%0.15533%0.325CS..  trans-134.187.3-171.8-74.6-73000112E575 A593 L594 N599 L600E575-N597 WeakPolarHBondContact CA-OD1 3.27Å; A593-N597 PolarHBondContact O-N 2.6Å; L594-N597 CarbonylContact O-C 3.57Å; N597-N599 PolarHBondContact O-N 3.49Å; N597-L600 HydrophobicContact CB-CD1 3.85Å; N597-L600 HydrophobicContact CB-CD2 4.48Å; N597-L600 HydrophobicContact CB-CG 3.78Å; N597-L600 WeakPolarHBondContact O-CG 3.45Å; N597-L600 PolarHBondContact O-N 2.69Å; N597-L600 VanDerWaalsContact O-N 3.15Å
598C84.6Confident89.3Confident105 Ų10558.2 Ų58.271%0.70931%0.306SS*.THydrogen-bonded Turntrans-64.1-8.5-177.664.30000115.6L594L594-C598 WeakPolarHBondContact O-CA 3.22Å; L594-C598 PolarHBondContact O-N 2.89Å
599N86.8Confident89.8Confident123 Ų12352.7 Ų52.766%0.65828%0.278SS*.THydrogen-bonded Turntrans-92.91.2177.5-69.5-51.1000114N597 N601N597-N599 PolarHBondContact O-N 3.49Å; N599-N601 PolarHBondContact O-ND2 2.76Å
600L91.3Very high90.2Very high9 Ų951.1 Ų51.15%0.04727%0.268CS..  trans-69.2134.3179.5-68.7173.5000112.6M573 V577 V580 A593 L594 N597 F602M573-L600 HydrophobicContact CE-CD1 4.18Å; M573-L600 HydrophobicContact CG-CD1 4.36Å; M573-L600 HydrophobicContact SD-CD1 3.87Å; M573-L600 HydrophobicContact SD-CD2 3.83Å; V577-L600 HydrophobicContact CB-CD2 3.89Å; V577-L600 HydrophobicContact CG1-CD2 3.64Å; V577-L600 WeakPolarHBondContact O-CD2 3.15Å; V580-L600 HydrophobicContact CG2-CB 4.41Å; V580-L600 HydrophobicContact CG2-CD1 4.43Å; V580-L600 HydrophobicContact CG2-CD2 3.82Å; V580-L600 HydrophobicContact CG2-CG 4.46Å; A593-L600 HydrophobicContact CB-CD1 3.76Å; A593-L600 WeakPolarHBondContact O-CD1 3.43Å; L594-L600 HydrophobicContact CD2-CB 4.21Å; N597-L600 HydrophobicContact CB-CD1 3.85Å; N597-L600 HydrophobicContact CB-CD2 4.48Å; N597-L600 HydrophobicContact CB-CG 3.78Å; N597-L600 WeakPolarHBondContact O-CG 3.45Å; N597-L600 PolarHBondContact O-N 2.69Å; N597-L600 VanDerWaalsContact O-N 3.15Å; L600-F602 HydrophobicContact CB-CE2 4.03Å; L600-F602 HydrophobicContact CB-CZ 4.04Å; L600-F602 HydrophobicContact CD1-CZ 4.16Å
601N93.1Very high90.5Very high35 Ų3551 Ų5119%0.18727%0.267CS..EExtended strand (participates in β ladder)trans-118.1109.4175.7-63.9-94.8000109.9Q578 F579 V580 N599 Y620Q578-N601 WeakPolarHBondContact O-CB 3.36Å; Q578-N601 PolarHBondContact O-N 2.8Å; Q578-N601 PolarHBondContact O-ND2 3.01Å; F579-N601 WeakPolarHBondContact CA-O 3.2Å; F579-N601 HydrophobicContact CD1-CB 3.74Å; F579-N601 HydrophobicContact CE1-CB 3.84Å; V580-N601 PolarHBondContact N-O 2.91Å; N599-N601 PolarHBondContact O-ND2 2.76Å; N601-Y620 HydrophobicContact CB-CD2 4.27Å; N601-Y620 HydrophobicContact CB-CE2 3.87Å; N601-Y620 WeakPolarHBondContact OD1-CE2 3.43Å; N601-Y620 PolarHBondContact OD1-OH 2.53Å
602F94.1Very high90.8Very high7 Ų748 Ų483%0.03126%0.255CS..EExtended strand (participates in β ladder)trans-79.2124.8178.8-55.2-90.4000110V580 W586 F590 L594 L600 T624 V625V580-F602 HydrophobicContact CB-CD1 3.55Å; V580-F602 HydrophobicContact CB-CE1 3.83Å; V580-F602 HydrophobicContact CB-CG 4.32Å; V580-F602 HydrophobicContact CG1-CD1 3.72Å; V580-F602 HydrophobicContact CG1-CE1 3.91Å; V580-F602 HydrophobicContact CG2-CD1 4Å; V580-F602 HydrophobicContact CG2-CE1 3.76Å; V580-F602 HydrophobicContact CG2-CZ 4.38Å; V580-F602 CarbonylContact O-C 3.58Å; V580-F602 WeakPolarHBondContact O-CA 3.18Å; W586-F602 HydrophobicContact CH2-CD2 4.05Å; W586-F602 HydrophobicContact CH2-CE2 4.23Å; W586-F602 HydrophobicContact CZ3-CB 4.47Å; W586-F602 AromaticContact CZ3-CD2 3.87Å; W586-F602 HydrophobicContact CZ3-CD2 3.87Å; W586-F602 HydrophobicContact CZ3-CE2 4.48Å; W586-F602 HydrophobicContact CZ3-CG 4.2Å; F590-F602 HydrophobicContact CB-CD1 4.09Å; F590-F602 HydrophobicContact CB-CE1 3.59Å; F590-F602 HydrophobicContact CB-CE2 4.27Å; F590-F602 HydrophobicContact CB-CZ 3.7Å; F590-F602 AromaticContact CD1-CD1 3.74Å; F590-F602 HydrophobicContact CD1-CD1 3.74Å; F590-F602 AromaticContact CD1-CE1 3.37Å; F590-F602 HydrophobicContact CD1-CE1 3.37Å; F590-F602 HydrophobicContact CD1-CZ 4.29Å; F590-F602 AromaticContact CD2-CD1 3.65Å; F590-F602 HydrophobicContact CD2-CD1 3.65Å; F590-F602 AromaticContact CD2-CE1 3.99Å; F590-F602 HydrophobicContact CD2-CE1 3.99Å; F590-F602 HydrophobicContact CD2-CG 4.19Å; F590-F602 HydrophobicContact CE1-CD1 4Å; F590-F602 AromaticContact CE1-CE1 3.98Å; F590-F602 HydrophobicContact CE1-CE1 3.98Å; F590-F602 AromaticContact CE2-CD1 3.94Å; F590-F602 HydrophobicContact CE2-CD1 3.94Å; F590-F602 AromaticContact CG-CD1 3.56Å; F590-F602 HydrophobicContact CG-CD1 3.56Å; F590-F602 AromaticContact CG-CE1 3.38Å; F590-F602 HydrophobicContact CG-CE1 3.38Å; F590-F602 HydrophobicContact CG-CG 4.36Å; F590-F602 HydrophobicContact CG-CZ 4.04Å; F590-F602 HydrophobicContact CZ-CD1 4.1Å; L594-F602 HydrophobicContact CD1-CE2 3.79Å; L594-F602 HydrophobicContact CD2-CE2 3.99Å; L594-F602 HydrophobicContact CG-CE2 3.67Å; L594-F602 HydrophobicContact CG-CZ 4.13Å; L600-F602 HydrophobicContact CB-CE2 4.03Å; L600-F602 HydrophobicContact CB-CZ 4.04Å; L600-F602 HydrophobicContact CD1-CZ 4.16Å; F602-T624 CarbonylContact O-C 3.55Å; F602-T624 VanDerWaalsContact O-CA 3.25Å; F602-T624 WeakPolarHBondContact O-CA 3.46Å; F602-T624 WeakPolarHBondContact O-CG2 3.15Å; F602-V625 HydrophobicContact CB-CB 4.03Å; F602-V625 PolarHBondContact O-N 2.58Å
603V95.6Very high91.2Very high0 Ų050.8 Ų50.80%027%0.265CS..EExtended strand (participates in β ladder)trans-138.1151.9-169.1-67.90000112.2F579 V580 V581 T582 W607 Y620F579-V603 HydrophobicContact CB-CG2 4.3Å; F579-V603 HydrophobicContact CD1-CG1 4.19Å; V580-V603 PolarHBondContact O-N 2.85Å; V581-V603 VanDerWaalsContact CA-O 3.32Å; V581-V603 WeakPolarHBondContact CA-O 3.25Å; V581-V603 HydrophobicContact CB-CG2 4.49Å; V581-V603 HydrophobicContact CG2-CG2 4.05Å; T582-V603 PolarHBondContact N-O 2.62Å; V603-W607 HydrophobicContact CB-CE3 4.18Å; V603-W607 HydrophobicContact CG1-CE3 4.18Å; V603-W607 HydrophobicContact CG2-CE3 3.97Å; V603-W607 HydrophobicContact CG2-CZ3 4.36Å; V603-Y620 HydrophobicContact CG1-CD2 4.21Å
604K94.5Very high91.5Very high94 Ų9457.7 Ų57.741%0.40929%0.289SS..  trans-87.5146.5178.3-65172.5-1751690111.2S606 W607 Y623 V625K604-S606 PolarHBondContact O-N 2.81Å; K604-W607 WeakPolarHBondContact O-CB 3.26Å; K604-W607 PolarHBondContact O-N 3.14Å; K604-Y623 WeakPolarHBondContact CG-O 3.36Å; K604-Y623 PolarHBondContact N-O 2.66Å; K604-V625 HydrophobicContact CD-CG2 4.41Å; K604-V625 HydrophobicContact CG-CG2 3.6Å
605P94.7Very high91.7Very high9 Ų959.9 Ų59.96%0.05830%0.298CS..THydrogen-bonded Turntrans-45.7-33.1172.9-35.437.6000115.3F550 L558 V581 T582 W607 I608 Y609F550-P605 HydrophobicContact CE1-CG 3.94Å; L558-P605 HydrophobicContact CD1-CB 4.07Å; L558-P605 HydrophobicContact CD1-CG 4.04Å; L558-P605 HydrophobicContact CD2-CB 4.04Å; V581-P605 HydrophobicContact CG1-CG 3.94Å; T582-P605 WeakPolarHBondContact O-CD 3.26Å; P605-W607 PolarHBondContact O-N 3.48Å; P605-W607 VanDerWaalsContact O-N 3.13Å; P605-I608 PolarHBondContact O-N 2.72Å; P605-Y609 HydrophobicContact CB-CD2 4.44Å; P605-Y609 HydrophobicContact CB-CE2 3.62Å; P605-Y609 WeakPolarHBondContact O-CD2 3.38Å; P605-Y609 PolarHBondContact O-N 2.84Å
606S93.9Very high92Very high54 Ų5458.2 Ų58.238%0.37829%0.286SS..Hα-helixtrans-60.3-18.3177.650.40000114.8K604 A610K604-S606 PolarHBondContact O-N 2.81Å; S606-A610 WeakPolarHBondContact O-CB 3.34Å; S606-A610 PolarHBondContact O-N 3.4Å
607W95.3Very high92.3Very high1 Ų156 Ų560%0.00428%0.277CS..Hα-helixtrans-66.3-49.2169.9-176.540000111.5F544 F579 V603 K604 P605 Y609 A610 I611 L618 Y623F544-W607 HydrophobicContact CE1-CE3 4.37Å; F544-W607 HydrophobicContact CE1-CH2 4.45Å; F544-W607 AromaticContact CE1-CZ3 3.69Å; F544-W607 HydrophobicContact CE1-CZ3 3.69Å; F544-W607 HydrophobicContact CZ-CH2 4.35Å; F544-W607 HydrophobicContact CZ-CZ3 4.02Å; F579-W607 HydrophobicContact CB-CZ3 4.42Å; F579-W607 AromaticContact CD1-CH2 3.93Å; F579-W607 HydrophobicContact CD1-CH2 3.93Å; F579-W607 AromaticContact CD1-CZ3 3.56Å; F579-W607 HydrophobicContact CD1-CZ3 3.56Å; F579-W607 HydrophobicContact CD2-CH2 4.37Å; F579-W607 HydrophobicContact CD2-CZ3 4.32Å; F579-W607 AromaticContact CE1-CH2 3.74Å; F579-W607 HydrophobicContact CE1-CH2 3.74Å; F579-W607 AromaticContact CE1-CZ3 3.85Å; F579-W607 HydrophobicContact CE1-CZ3 3.85Å; F579-W607 HydrophobicContact CE2-CH2 4.19Å; F579-W607 HydrophobicContact CG-CH2 4.25Å; F579-W607 AromaticContact CG-CZ3 3.82Å; F579-W607 HydrophobicContact CG-CZ3 3.82Å; F579-W607 AromaticContact CZ-CH2 3.88Å; F579-W607 HydrophobicContact CZ-CH2 3.88Å; F579-W607 HydrophobicContact CZ-CZ3 4.35Å; V603-W607 HydrophobicContact CB-CE3 4.18Å; V603-W607 HydrophobicContact CG1-CE3 4.18Å; V603-W607 HydrophobicContact CG2-CE3 3.97Å; V603-W607 HydrophobicContact CG2-CZ3 4.36Å; K604-W607 WeakPolarHBondContact O-CB 3.26Å; K604-W607 PolarHBondContact O-N 3.14Å; P605-W607 PolarHBondContact O-N 3.48Å; P605-W607 VanDerWaalsContact O-N 3.13Å; W607-Y609 VanDerWaalsContact C-N 3.34Å; W607-Y609 PolarHBondContact O-N 3.25Å; W607-A610 PolarHBondContact O-N 3.11Å; W607-I611 HydrophobicContact CD2-CD1 4.3Å; W607-I611 HydrophobicContact CZ2-CD1 4.01Å; W607-I611 WeakPolarHBondContact O-CG1 3.36Å; W607-I611 PolarHBondContact O-N 3.45Å; W607-L618 PolarHBondContact NE1-O 3.12Å; W607-Y623 HydrophobicContact CB-CD1 4.06Å; W607-Y623 HydrophobicContact CB-CD2 4.02Å; W607-Y623 HydrophobicContact CB-CG 3.66Å; W607-Y623 AromaticContact CD1-CD2 3.5Å; W607-Y623 AromaticContact CD1-CE2 3.82Å; W607-Y623 AromaticContact CG-CD2 4Å; W607-Y623 HydrophobicContact CG-CD2 4Å; W607-Y623 HydrophobicContact CG-CG 4.14Å
608I94.6Very high92.6Very high1 Ų155.3 Ų55.31%0.00527%0.273CS..Hα-helixtrans-65.9-39.7-179.8-52.9-55.7000110.3L539 F544 L558 Y561 I562 P605 I611 N612L539-I608 HydrophobicContact CD1-CD1 4.23Å; F544-I608 HydrophobicContact CE1-CD1 3.78Å; F544-I608 HydrophobicContact CZ-CD1 4.14Å; L558-I608 HydrophobicContact CD2-CB 3.87Å; L558-I608 HydrophobicContact CD2-CG1 4.07Å; L558-I608 HydrophobicContact CD2-CG2 4.13Å; Y561-I608 HydrophobicContact CD2-CG2 4.4Å; I562-I608 HydrophobicContact CD1-CG1 4.5Å; I562-I608 HydrophobicContact CG1-CD1 4.2Å; I562-I608 HydrophobicContact CG1-CG1 4.35Å; I562-I608 HydrophobicContact CG1-CG2 4.1Å; P605-I608 PolarHBondContact O-N 2.72Å; I608-I611 PolarHBondContact O-N 2.78Å; I608-N612 PolarHBondContact O-N 3.34Å
609Y94.7Very high93Very high46 Ų4653.9 Ų53.918%0.1826%0.263CS..Hα-helixtrans-64.9-41.6173.9-52.4-32000112E554 L557 L558 Y561 P605 W607 I611 N612 E613E554-Y609 VanDerWaalsContact CD-OH 3.26Å; E554-Y609 WeakPolarHBondContact CG-OH 3.46Å; E554-Y609 PolarHBondContact OE1-OH 3.29Å; L557-Y609 HydrophobicContact CD2-CE1 4.18Å; L557-Y609 HydrophobicContact CG-CE1 4.47Å; L558-Y609 HydrophobicContact CD2-CD1 4.47Å; L558-Y609 HydrophobicContact CD2-CE1 3.62Å; L558-Y609 HydrophobicContact CG-CE1 4.13Å; L558-Y609 WeakPolarHBondContact CG-OH 3.29Å; Y561-Y609 AromaticContact CD2-CD1 3.9Å; Y561-Y609 HydrophobicContact CD2-CD1 3.9Å; Y561-Y609 HydrophobicContact CD2-CE1 4.11Å; Y561-Y609 AromaticContact CE2-CD1 3.82Å; Y561-Y609 HydrophobicContact CE2-CD1 3.82Å; Y561-Y609 HydrophobicContact CE2-CE1 4.14Å; P605-Y609 HydrophobicContact CB-CD2 4.44Å; P605-Y609 HydrophobicContact CB-CE2 3.62Å; P605-Y609 WeakPolarHBondContact O-CD2 3.38Å; P605-Y609 PolarHBondContact O-N 2.84Å; W607-Y609 VanDerWaalsContact C-N 3.34Å; W607-Y609 PolarHBondContact O-N 3.25Å; Y609-I611 VanDerWaalsContact C-N 3.33Å; Y609-I611 PolarHBondContact O-N 2.93Å; Y609-N612 PolarHBondContact O-N 3.25Å; Y609-E613 WeakPolarHBondContact O-CB 3.46Å; Y609-E613 WeakPolarHBondContact O-CG 3.37Å; Y609-E613 PolarHBondContact O-N 3.41Å
610A93.9Very high93.2Very high7 Ų750.8 Ų50.86%0.05824%0.243CC..Hα-helixtrans-66-33.6177.100000112.8S606 W607 R614 L618 Y623S606-A610 WeakPolarHBondContact O-CB 3.34Å; S606-A610 PolarHBondContact O-N 3.4Å; W607-A610 PolarHBondContact O-N 3.11Å; A610-R614 VanDerWaalsContact O-CB 3.27Å; A610-R614 WeakPolarHBondContact O-CB 3.38Å; A610-R614 WeakPolarHBondContact O-CG 3.32Å; A610-R614 PolarHBondContact O-N 3.39Å; A610-L618 VanDerWaalsContact C-CD1 3.45Å; A610-L618 HydrophobicContact CB-CD1 3.51Å; A610-L618 WeakPolarHBondContact O-CD1 3.49Å; A610-Y623 HydrophobicContact CB-CE1 4.08Å; A610-Y623 VanDerWaalsContact CB-OH 3.27Å; A610-Y623 WeakPolarHBondContact CB-OH 3.43Å
611I94Very high93.3Very high0 Ų055.9 Ų55.90%027%0.266CS..Hα-helixtrans-62.9-47.3171-72.4173.9000110.2F538 L539 F565 W607 I608 Y609 R614 Q615 K616 L618F538-I611 HydrophobicContact CB-CG2 4Å; F538-I611 HydrophobicContact CD2-CG2 3.84Å; F538-I611 HydrophobicContact CG-CG2 4.28Å; L539-I611 HydrophobicContact CD2-CD1 3.76Å; F565-I611 HydrophobicContact CD2-CG2 4.02Å; F565-I611 HydrophobicContact CE2-CG2 4.09Å; W607-I611 HydrophobicContact CD2-CD1 4.3Å; W607-I611 HydrophobicContact CZ2-CD1 4.01Å; W607-I611 WeakPolarHBondContact O-CG1 3.36Å; W607-I611 PolarHBondContact O-N 3.45Å; I608-I611 PolarHBondContact O-N 2.78Å; Y609-I611 VanDerWaalsContact C-N 3.33Å; Y609-I611 PolarHBondContact O-N 2.93Å; I611-R614 PolarHBondContact O-N 2.99Å; I611-Q615 WeakPolarHBondContact O-CA 3.2Å; I611-Q615 PolarHBondContact O-N 3.04Å; I611-K616 PolarHBondContact O-N 3.16Å; I611-L618 HydrophobicContact CG1-CB 4.03Å; I611-L618 HydrophobicContact CG1-CD1 4.17Å; I611-L618 HydrophobicContact CG1-CG 4Å
612N92.9Very high93.3Very high42 Ų4259 Ų5923%0.22529%0.288CS..Hα-helixtrans-62.8-44.8176.4176.979000112.9Y561 F565 I608 Y609 R614 Q615Y561-N612 HydrophobicContact CD1-CB 4.3Å; Y561-N612 HydrophobicContact CD2-CB 4.47Å; Y561-N612 HydrophobicContact CE1-CB 4.28Å; Y561-N612 VanDerWaalsContact CE1-CG 3.49Å; Y561-N612 WeakPolarHBondContact CE1-OD1 3.04Å; Y561-N612 HydrophobicContact CE2-CB 4.43Å; Y561-N612 HydrophobicContact CG-CB 4.42Å; F565-N612 HydrophobicContact CE2-CB 3.91Å; F565-N612 HydrophobicContact CZ-CB 3.99Å; I608-N612 PolarHBondContact O-N 3.34Å; Y609-N612 PolarHBondContact O-N 3.25Å; N612-R614 VanDerWaalsContact C-N 3.34Å; N612-R614 PolarHBondContact O-N 3.12Å; N612-Q615 PolarHBondContact O-NE2 3.41Å
613E93.3Very high93.2Very high146 Ų14660.7 Ų60.768%0.68229%0.294SS*.Hα-helixtrans-66.1-33.7179.5-75.6173.8-176.100113Y609Y609-E613 WeakPolarHBondContact O-CB 3.46Å; Y609-E613 WeakPolarHBondContact O-CG 3.37Å; Y609-E613 PolarHBondContact O-N 3.41Å
614R91Very high93Very high154 Ų15463.2 Ų63.258%0.58131%0.31SS*.Hα-helixtrans-100.3-2.5-175.9-61.8-175.2178.7-173.1-3113.9A610 I611 N612 K616A610-R614 VanDerWaalsContact O-CB 3.27Å; A610-R614 WeakPolarHBondContact O-CB 3.38Å; A610-R614 WeakPolarHBondContact O-CG 3.32Å; A610-R614 PolarHBondContact O-N 3.39Å; I611-R614 PolarHBondContact O-N 2.99Å; N612-R614 VanDerWaalsContact C-N 3.34Å; N612-R614 PolarHBondContact O-N 3.12Å; R614-K616 HydrophobicContact CB-CG 4.22Å; R614-K616 PolarHBondContact O-N 3.5Å
615Q91.5Very high92.8Very high100 Ų10058.9 Ų58.947%0.46729%0.292SS..THydrogen-bonded Turntrans43.650.6-176.8-67.8-68-56.400112.2F538 I611 N612F538-Q615 HydrophobicContact CE2-CB 4.37Å; F538-Q615 HydrophobicContact CZ-CB 4.33Å; F538-Q615 WeakPolarHBondContact CZ-O 3.44Å; I611-Q615 WeakPolarHBondContact O-CA 3.2Å; I611-Q615 PolarHBondContact O-N 3.04Å; N612-Q615 PolarHBondContact O-NE2 3.41Å
616K92Very high92.2Very high117 Ų11761.7 Ų61.751%0.50932%0.315SS..SBendtrans-164.4154.7172.563.8-171.4179.7-176.50112I611 R614 L618I611-K616 PolarHBondContact O-N 3.16Å; R614-K616 HydrophobicContact CB-CG 4.22Å; R614-K616 PolarHBondContact O-N 3.5Å; K616-L618 HydrophobicContact CG-CD2 4.07Å
617M91.5Very high91.3Very high98 Ų9866.3 Ų66.348%0.48334%0.344SS..  trans-57.2138167.2-169-77.9-158.500110.6F538F538-M617 HydrophobicContact CB-CB 4.29Å; F538-M617 WeakPolarHBondContact O-CG 3.3Å
618L91.9Very high91.1Very high13 Ų1369.6 Ų69.67%0.06836%0.361CS..  trans-127.3149.4-179.9-63.5177.1000110.7W607 A610 I611 K616 Y620W607-L618 PolarHBondContact NE1-O 3.12Å; A610-L618 VanDerWaalsContact C-CD1 3.45Å; A610-L618 HydrophobicContact CB-CD1 3.51Å; A610-L618 WeakPolarHBondContact O-CD1 3.49Å; I611-L618 HydrophobicContact CG1-CB 4.03Å; I611-L618 HydrophobicContact CG1-CD1 4.17Å; I611-L618 HydrophobicContact CG1-CG 4Å; K616-L618 HydrophobicContact CG-CD2 4.07Å; L618-Y620 PolarHBondContact O-N 3.05Å
619P92.7Very high90.9Very high76 Ų7673.2 Ų73.249%0.49438%0.38SS..  trans-58.2136.816926-34.3000110.6Q621 P622P619-Q621 VanDerWaalsContact CB-OE1 3.28Å; P619-P622 WeakPolarHBondContact O-CD 3.42Å
620Y91.4Very high90.7Very high58 Ų5874.7 Ų74.723%0.22739%0.391CS..SBendtrans-84.9-20.4-177.964.7-93.2000113.1F579 N601 V603 L618 P622 Y623 T624F579-Y620 AromaticContact CE1-CD1 3.73Å; F579-Y620 HydrophobicContact CE1-CD1 3.73Å; F579-Y620 HydrophobicContact CE1-CD2 4.21Å; F579-Y620 HydrophobicContact CE1-CE1 4.04Å; F579-Y620 HydrophobicContact CE1-CE2 4.48Å; F579-Y620 AromaticContact CE1-CG 3.82Å; F579-Y620 HydrophobicContact CE1-CG 3.82Å; F579-Y620 HydrophobicContact CZ-CD1 4.13Å; F579-Y620 HydrophobicContact CZ-CE1 4.29Å; N601-Y620 HydrophobicContact CB-CD2 4.27Å; N601-Y620 HydrophobicContact CB-CE2 3.87Å; N601-Y620 WeakPolarHBondContact OD1-CE2 3.43Å; N601-Y620 PolarHBondContact OD1-OH 2.53Å; V603-Y620 HydrophobicContact CG1-CD2 4.21Å; L618-Y620 PolarHBondContact O-N 3.05Å; Y620-P622 VanDerWaalsContact C-CD 3.42Å; Y620-Y623 CarbonylContact O-C 3.56Å; Y620-Y623 WeakPolarHBondContact O-CA 3.34Å; Y620-Y623 WeakPolarHBondContact O-CB 3.49Å; Y620-Y623 PolarHBondContact O-N 3.21Å; Y620-T624 PolarHBondContact O-N 2.72Å; Y620-T624 PolarHBondContact O-OG1 3.01Å
621Q92.8Very high90.5Very high116 Ų11678.6 Ų78.654%0.54241%0.41SS..G310 helixtrans-54.5-38.4-175.1-63.481.1-0.200114.3P619 Y623 T624P619-Q621 VanDerWaalsContact CB-OE1 3.28Å; Q621-Y623 PolarHBondContact O-N 3.06Å; Q621-T624 WeakPolarHBondContact CA-OG1 3.13Å; Q621-T624 PolarHBondContact O-N 2.84Å; Q621-T624 PolarHBondContact O-OG1 3.1Å
622P92.1Very high90.2Very high99 Ų9983.6 Ų83.664%0.64344%0.436SS*.G310 helixtrans-67.8-13.2174.4-19.633.8000114.6P619 Y620P619-P622 WeakPolarHBondContact O-CD 3.42Å; Y620-P622 VanDerWaalsContact C-CD 3.42Å
623Y92.5Very high90.1Very high43 Ų4386.3 Ų86.317%0.16945%0.45CS..G310 helixtrans-1143.5-175.2-54.2-90000112.7K604 W607 A610 Y620 Q621K604-Y623 WeakPolarHBondContact CG-O 3.36Å; K604-Y623 PolarHBondContact N-O 2.66Å; W607-Y623 HydrophobicContact CB-CD1 4.06Å; W607-Y623 HydrophobicContact CB-CD2 4.02Å; W607-Y623 HydrophobicContact CB-CG 3.66Å; W607-Y623 AromaticContact CD1-CD2 3.5Å; W607-Y623 AromaticContact CD1-CE2 3.82Å; W607-Y623 AromaticContact CG-CD2 4Å; W607-Y623 HydrophobicContact CG-CD2 4Å; W607-Y623 HydrophobicContact CG-CG 4.14Å; A610-Y623 HydrophobicContact CB-CE1 4.08Å; A610-Y623 VanDerWaalsContact CB-OH 3.27Å; A610-Y623 WeakPolarHBondContact CB-OH 3.43Å; Y620-Y623 CarbonylContact O-C 3.56Å; Y620-Y623 WeakPolarHBondContact O-CA 3.34Å; Y620-Y623 WeakPolarHBondContact O-CB 3.49Å; Y620-Y623 PolarHBondContact O-N 3.21Å; Q621-Y623 PolarHBondContact O-N 3.06Å
624T92.7Very high89.8Confident53 Ų5382.1 Ų82.133%0.32543%0.433SS..BIsolated β-bridgetrans-61.8145.9179.7-62.20000111.5F602 Y620 Q621F602-T624 CarbonylContact O-C 3.55Å; F602-T624 VanDerWaalsContact O-CA 3.25Å; F602-T624 WeakPolarHBondContact O-CA 3.46Å; F602-T624 WeakPolarHBondContact O-CG2 3.15Å; Y620-T624 PolarHBondContact O-N 2.72Å; Y620-T624 PolarHBondContact O-OG1 3.01Å; Q621-T624 WeakPolarHBondContact CA-OG1 3.13Å; Q621-T624 PolarHBondContact O-N 2.84Å; Q621-T624 PolarHBondContact O-OG1 3.1Å
625V89.3Confident89.7Confident4 Ų476.5 Ų76.52%0.02442%0.422CS..  trans-94.4121.4167.7-175.60000107T582 G585 W586 F602 K604T582-V625 HydrophobicContact CG2-CB 4.42Å; T582-V625 HydrophobicContact CG2-CG1 4.45Å; T582-V625 HydrophobicContact CG2-CG2 3.75Å; G585-V625 VanDerWaalsContact C-CG1 3.47Å; W586-V625 HydrophobicContact CE3-CG1 4.36Å; W586-V625 WeakPolarHBondContact CZ3-O 3.43Å; F602-V625 HydrophobicContact CB-CB 4.03Å; F602-V625 PolarHBondContact O-N 2.58Å; K604-V625 HydrophobicContact CD-CG2 4.41Å; K604-V625 HydrophobicContact CG-CG2 3.6Å
626A82.6Confident89.6Confident68 Ų6874.6 Ų74.656%0.56242%0.418SS*.  trans-112.1159.5177.300000109.9
627P73.7Confident89.4Confident150 Ų15070.7 Ų70.797%0.97441%0.41SS*.  trans-540168.5-22.132.1000113.5W586W586-P627 HydrophobicContact CD2-CB 4.28Å; W586-P627 HydrophobicContact CD2-CG 3.83Å; W586-P627 HydrophobicContact CE3-CG 4.14Å; W586-P627 HydrophobicContact CG-CB 4.25Å; W586-P627 HydrophobicContact CG-CG 4.32Å; W586-P627 HydrophobicContact CH2-CG 4.27Å; W586-P627 HydrophobicContact CZ2-CG 3.95Å; W586-P627 HydrophobicContact CZ3-CG 4.36Å

Retrieved 627 of 627 residues in 818.3 ms (Link to these results)

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