A0A5K4EYA1_SCHMA Loading...

Phospholipid scramblase

May mediate accelerated ATP-independent bidirectional transbilayer migration of phospholipids upon binding calcium ions that results in a loss of phospholipid asymmetry in the plasma membrane.

AlphaFold DB (A0A3Q0KTZ5), UniProt , Accession A0A5K4EYA1, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 211 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M37.6Very low57.1Low247 Ų247132.1 Ų132.1100%1.21762%0.62SS**  01070-155.7-177.2-69.700106
2Q42.2Very low59.4Low135 Ų135121.6 Ų121.663%0.63157%0.572SS**  trans-96.8115.4-166.4-160.4167.511.400106.3W4Q2-W4 HydrophobicContact CB-CZ2 4.32Å; Q2-W4 HydrophobicContact CG-CD2 4.43Å; Q2-W4 HydrophobicContact CG-CH2 4.41Å; Q2-W4 HydrophobicContact CG-CZ2 3.63Å; Q2-W4 PolarHBondContact O-N 2.58Å; Q2-W4 VanDerWaalsContact O-N 3.16Å
3K40.7Very low61.5Low181 Ų181114.1 Ų114.179%0.78754%0.537SS*.  trans-74.297.9-175.6-76.9-179.9172.8-177.10108.5L6K3-L6 HydrophobicContact CD-CD1 4.32Å
4W47.6Very low63.1Low115 Ų115112.3 Ų112.344%0.43653%0.528SS..  trans-94.5-3.2-174.9-67.4104.2000114.3Q2 H167Q2-W4 HydrophobicContact CB-CZ2 4.32Å; Q2-W4 HydrophobicContact CG-CD2 4.43Å; Q2-W4 HydrophobicContact CG-CH2 4.41Å; Q2-W4 HydrophobicContact CG-CZ2 3.63Å; Q2-W4 PolarHBondContact O-N 2.58Å; Q2-W4 VanDerWaalsContact O-N 3.16Å; W4-H167 AromaticContact CH2-CE1 3.22Å; W4-H167 WeakPolarHBondContact CH2-CE1 3.07Å; W4-H167 AromaticContact CH2-ND1 3.93Å; W4-H167 AromaticContact CH2-NE2 3.67Å; W4-H167 AromaticContact CZ3-CE1 3.4Å; W4-H167 VanDerWaalsContact CZ3-CE1 3.4Å; W4-H167 WeakPolarHBondContact CZ3-CE1 3.46Å; W4-H167 AromaticContact CZ3-NE2 3.31Å; W4-H167 VanDerWaalsContact CZ3-NE2 3.31Å; W4-H167 WeakPolarHBondContact CZ3-NE2 3.08Å
5F52Low64.4Low36 Ų36106.7 Ų106.716%0.15851%0.512CS..  trans-141.111.2-157.4-62.4-60.7000117.8S7 I171 P190 D192 L193F5-S7 VanDerWaalsContact C-N 3.34Å; F5-S7 PolarHBondContact O-N 2.93Å; F5-S7 VanDerWaalsContact O-N 3.09Å; F5-I171 HydrophobicContact CE1-CD1 4.42Å; F5-I171 HydrophobicContact CZ-CD1 3.93Å; F5-P190 HydrophobicContact CE2-CB 4.27Å; F5-P190 HydrophobicContact CE2-CG 4.21Å; F5-P190 HydrophobicContact CZ-CG 4.37Å; F5-D192 WeakPolarHBondContact CB-O 3.18Å; F5-L193 HydrophobicContact CD1-CD1 3.34Å; F5-L193 HydrophobicContact CE1-CD1 3.15Å; F5-L193 HydrophobicContact CE1-CG 4.47Å; F5-L193 HydrophobicContact CG-CD1 4.17Å; F5-L193 HydrophobicContact CZ-CD1 3.84Å
6L46.8Very low66Low148 Ų148100.1 Ų100.178%0.77548%0.481SS*.  trans-87.881174.7-65175000109.8K3K3-L6 HydrophobicContact CD-CD1 4.32Å
7S60.5Low67.4Low45 Ų4599.1 Ų99.132%0.31548%0.475SS..PPolyproline II helixtrans-62.9163.6149.178.70000108.6F5 Y9 D194 R196F5-S7 VanDerWaalsContact C-N 3.34Å; F5-S7 PolarHBondContact O-N 2.93Å; F5-S7 VanDerWaalsContact O-N 3.09Å; S7-Y9 PolarHBondContact O-N 3.27Å; S7-D194 WeakPolarHBondContact CB-OD2 3.47Å; S7-D194 PolarHBondContact OG-OD2 3.08Å; S7-R196 PolarHBondContact OG-NH2 3.39Å
8E67.1Low68.7Low177 Ų17799.9 Ų99.983%0.82747%0.473SS*.PPolyproline II helixtrans-51.9132170-74.9-177.1156.900109.8V10E8-V10 PolarHBondContact O-N 2.95Å
9Y72.8Confident69.8Low175 Ų17594.6 Ų94.669%0.68645%0.448SS*.PPolyproline II helixtrans-57.8117.2-179.8173.5-94.8000109.1S7 E11S7-Y9 PolarHBondContact O-N 3.27Å; Y9-E11 HydrophobicContact CE1-CB 4.39Å
10V78.2Confident70.9Confident59 Ų5993.4 Ų93.436%0.35844%0.443SS..  trans-109.9128.9170-179.90000106.9E8 Y195E8-V10 PolarHBondContact O-N 2.95Å; V10-Y195 HydrophobicContact CB-CE1 4.13Å; V10-Y195 HydrophobicContact CG1-CE1 4.35Å; V10-Y195 VanDerWaalsContact O-CE1 3.25Å; V10-Y195 WeakPolarHBondContact O-CE1 3.46Å
11E82.7Confident71.9Confident135 Ų13595 Ų9563%0.63145%0.45SS*.PPolyproline II helixtrans-60.3131.7176.1-168.9175.2177.400109.7Y9 Y195Y9-E11 HydrophobicContact CE1-CB 4.39Å; E11-Y195 PolarHBondContact O-OH 2.99Å
12P84.7Confident74.6Confident6 Ų684.6 Ų84.64%0.03940%0.401CS..PPolyproline II helixtrans-60.8143176-23.633.6000111.9L16 L20 Y195P12-L16 HydrophobicContact CB-CB 4.25Å; P12-L20 HydrophobicContact CG-CD1 3.69Å; P12-L20 HydrophobicContact CG-CD2 4.26Å; P12-L20 HydrophobicContact CG-CG 4Å; P12-Y195 HydrophobicContact CB-CD2 4.32Å; P12-Y195 HydrophobicContact CB-CE2 4.34Å; P12-Y195 HydrophobicContact CG-CD1 4.35Å; P12-Y195 HydrophobicContact CG-CG 4.43Å
13I86.9Confident77.2Confident24 Ų2481.8 Ų81.812%0.12339%0.39CS..PPolyproline II helixtrans-54.8146.2172.3-51.6164.1000109.5G15 L16 V87 A112 M118I13-G15 PolarHBondContact O-N 3.47Å; I13-G15 VanDerWaalsContact O-N 3.13Å; I13-L16 HydrophobicContact CB-CD1 4.19Å; I13-L16 WeakPolarHBondContact O-CB 3.49Å; I13-L16 PolarHBondContact O-N 3.06Å; I13-V87 HydrophobicContact CG2-CB 4.01Å; I13-V87 HydrophobicContact CG2-CG1 4.11Å; I13-A112 VanDerWaalsContact CD1-C 3.44Å; I13-A112 HydrophobicContact CD1-CB 3.42Å; I13-A112 VanDerWaalsContact CD1-CB 3.42Å; I13-M118 HydrophobicContact CD1-CE 4.06Å
14E84.1Confident79.9Confident89 Ų8976.1 Ų76.142%0.41636%0.364SS..THydrogen-bonded Turntrans-44.9119-178.7-168.2-167.1153.100113N81 K85E14-N81 PolarHBondContact O-ND2 3.34Å; E14-K85 WeakPolarHBondContact OE2-CD 3.38Å; E14-K85 IonicContact OE2-NZ 3.89Å; E14-K85 PolarHBondContact OE2-NZ 2.81Å
15G81.9Confident82.2Confident28 Ų2870.6 Ų70.629%0.28934%0.343SS..THydrogen-bonded Turntrans93.9-1.3-179.100000115.4I13I13-G15 PolarHBondContact O-N 3.47Å; I13-G15 VanDerWaalsContact O-N 3.13Å
16L89.7Confident84.3Confident1 Ų171 Ų711%0.00535%0.347CS..  trans-106.94.4-177.6-64-178000115.5P12 I13 R18 L19 L54 L55 L199P12-L16 HydrophobicContact CB-CB 4.25Å; I13-L16 HydrophobicContact CB-CD1 4.19Å; I13-L16 WeakPolarHBondContact O-CB 3.49Å; I13-L16 PolarHBondContact O-N 3.06Å; L16-R18 PolarHBondContact O-N 3.37Å; L16-R18 VanDerWaalsContact O-N 3.12Å; L16-L19 WeakPolarHBondContact O-CB 3.23Å; L16-L19 PolarHBondContact O-N 2.92Å; L16-L54 HydrophobicContact CD2-CD1 4.16Å; L16-L54 HydrophobicContact CD2-CD2 4.43Å; L16-L54 HydrophobicContact CD2-CG 4.07Å; L16-L55 HydrophobicContact CD2-CD1 3.9Å; L16-L55 HydrophobicContact CD2-CD2 3.79Å; L16-L55 HydrophobicContact CD2-CG 3.78Å; L16-L199 HydrophobicContact CD1-CD1 3.65Å; L16-L199 HydrophobicContact CD1-CD2 4.23Å; L16-L199 HydrophobicContact CD2-CD1 4.4Å
17H90.5Very high86.6Confident83 Ų8364 Ų6438%0.38431%0.31SS..G310 helixtrans-52.5-35.7175.7-68.792.6000113.3L19 L20H17-L19 PolarHBondContact O-N 3.46Å; H17-L19 VanDerWaalsContact O-N 3.13Å; H17-L20 VanDerWaalsContact O-CB 3.3Å; H17-L20 WeakPolarHBondContact O-CB 3.49Å; H17-L20 WeakPolarHBondContact O-CG 3.13Å; H17-L20 PolarHBondContact O-N 3.1Å
18R90.4Very high88.1Confident114 Ų11466.2 Ų66.243%0.4331%0.314SS..G310 helixtrans-60.5-23.6177.8-59.9-68.1-77.3169.5-12.4113L16 L20 E21 L48 E52 L54L16-R18 PolarHBondContact O-N 3.37Å; L16-R18 VanDerWaalsContact O-N 3.12Å; R18-L20 PolarHBondContact O-N 2.67Å; R18-E21 IonicContact CZ-OE2 2.83Å; R18-E21 IonicContact NH1-OE2 3.81Å; R18-E21 PolarHBondContact NH1-OE2 3.17Å; R18-E21 PolarHBondContact O-N 3.32Å; R18-L48 HydrophobicContact CB-CD1 4.13Å; R18-E52 IonicContact NH2-OE2 3.37Å; R18-L54 HydrophobicContact CB-CD1 4.25Å
19L90.6Very high89.1Confident0 Ų060 Ų600%028%0.284CS..G310 helixtrans-68.1-21.6177.1-160.470.6000112.5L16 H17 E21 V22 V25 L54 F189 Y195 K198 L199 I202L16-L19 WeakPolarHBondContact O-CB 3.23Å; L16-L19 PolarHBondContact O-N 2.92Å; H17-L19 PolarHBondContact O-N 3.46Å; H17-L19 VanDerWaalsContact O-N 3.13Å; L19-E21 VanDerWaalsContact C-N 3.3Å; L19-V22 HydrophobicContact CD1-CG2 4.28Å; L19-V25 HydrophobicContact CD1-CG2 3.9Å; L19-L54 HydrophobicContact CD1-CD2 3.8Å; L19-F189 HydrophobicContact CD1-CZ 4.26Å; L19-Y195 WeakPolarHBondContact CD2-O 3.44Å; L19-K198 HydrophobicContact CD1-CB 4.32Å; L19-K198 HydrophobicContact CD2-CB 3.64Å; L19-K198 HydrophobicContact CD2-CD 4.5Å; L19-K198 HydrophobicContact CG-CB 3.91Å; L19-K198 HydrophobicContact CG-CD 3.97Å; L19-K198 VanDerWaalsContact O-CD 3.31Å; L19-K198 WeakPolarHBondContact O-CD 3.45Å; L19-K198 PolarHBondContact O-NZ 2.82Å; L19-L199 HydrophobicContact CD2-CB 4.45Å; L19-L199 HydrophobicContact CD2-CD1 4.01Å; L19-I202 HydrophobicContact CD1-CD1 3.8Å
20L91.4Very high89.8Confident69 Ų6954.2 Ų54.236%0.36127%0.265SS..G310 helixtrans-69.9-29.3174.3-61.5176.7000112.2P12 H17 R18P12-L20 HydrophobicContact CG-CD1 3.69Å; P12-L20 HydrophobicContact CG-CD2 4.26Å; P12-L20 HydrophobicContact CG-CG 4Å; H17-L20 VanDerWaalsContact O-CB 3.3Å; H17-L20 WeakPolarHBondContact O-CB 3.49Å; H17-L20 WeakPolarHBondContact O-CG 3.13Å; H17-L20 PolarHBondContact O-N 3.1Å; R18-L20 PolarHBondContact O-N 2.67Å
21E92Very high89.4Confident127 Ų12757.5 Ų57.559%0.59328%0.275SS*.SBendtrans-97.8-2-170-59.9176.4166.200113.5R18 L19 L191R18-E21 IonicContact CZ-OE2 2.83Å; R18-E21 IonicContact NH1-OE2 3.81Å; R18-E21 PolarHBondContact NH1-OE2 3.17Å; R18-E21 PolarHBondContact O-N 3.32Å; L19-E21 VanDerWaalsContact C-N 3.3Å; E21-L191 WeakPolarHBondContact O-CD1 3.14Å
22V94.7Very high88.3Confident29 Ų2955.7 Ų55.718%0.17627%0.265CS..  trans-120153.3-176.4-58.40000111.8L19 L48 F189 K198L19-V22 HydrophobicContact CD1-CG2 4.28Å; V22-L48 HydrophobicContact CG1-CD2 4.18Å; V22-L48 HydrophobicContact CG2-CD2 4.16Å; V22-F189 WeakPolarHBondContact O-CE2 3.4Å; V22-K198 PolarHBondContact O-NZ 2.78Å
23D96Very high86.2Confident77 Ų7762.6 Ų62.641%0.41230%0.301SS..SBendtrans-112.70.1175.768.2-20.6000112.1F189 L191D23-F189 WeakPolarHBondContact CA-O 3.23Å; D23-F189 WeakPolarHBondContact CB-O 3.38Å; D23-F189 PolarHBondContact O-N 2.79Å; D23-F189 VanDerWaalsContact O-O 3.05Å; D23-L191 HydrophobicContact CB-CB 4.37Å; D23-L191 HydrophobicContact CB-CD1 4.47Å
24R96.9Very high84Confident61 Ų6170.3 Ų70.323%0.2334%0.337CS..EExtended strand (participates in β ladder)trans-144.4142.8-178.5-171.6178.1-50.5136.18.8113.2D49 R186 V187 D188R24-D49 WeakPolarHBondContact CD-OD1 3.43Å; R24-D49 WeakPolarHBondContact CD-OD2 3.36Å; R24-D49 VanDerWaalsContact CG-OD1 3.3Å; R24-D49 WeakPolarHBondContact CG-OD1 3.45Å; R24-D49 IonicContact CZ-OD2 3.38Å; R24-D49 IonicContact NE-OD2 3.67Å; R24-D49 IonicContact NH1-OD2 2.75Å; R24-D49 PolarHBondContact NH1-OD2 3.13Å; R24-R186 HydrophobicContact CG-CG 4.12Å; R24-R186 VanDerWaalsContact NE-NE 3.2Å; R24-V187 VanDerWaalsContact CA-O 3.28Å; R24-V187 WeakPolarHBondContact CA-O 3.43Å; R24-D188 WeakPolarHBondContact CD-OD1 3.44Å; R24-D188 IonicContact CZ-OD1 3.86Å; R24-D188 IonicContact NE-OD1 2.85Å; R24-D188 PolarHBondContact NE-OD1 3.22Å; R24-D188 IonicContact NH2-OD1 2.77Å
25V96.9Very high81.8Confident0 Ų069.1 Ų69.10%035%0.349CS..EExtended strand (participates in β ladder)trans-135.2142.6167.7171.70000109.9L19 V27 A46 L47 L54 V187 F189 I202L19-V25 HydrophobicContact CD1-CG2 3.9Å; V25-V27 HydrophobicContact CG1-CG2 4.31Å; V25-A46 HydrophobicContact CG1-CB 3.88Å; V25-L47 WeakPolarHBondContact CG1-O 3.44Å; V25-L54 HydrophobicContact CG2-CD2 4.4Å; V25-V187 PolarHBondContact N-O 3.08Å; V25-V187 PolarHBondContact O-N 3.22Å; V25-F189 HydrophobicContact CG2-CZ 4.18Å; V25-I202 HydrophobicContact CB-CD1 4.19Å; V25-I202 HydrophobicContact CB-CG1 4.2Å; V25-I202 HydrophobicContact CG1-CD1 4.01Å; V25-I202 HydrophobicContact CG1-CG1 4.05Å; V25-I202 HydrophobicContact CG2-CD1 3.94Å; V25-I202 HydrophobicContact CG2-CG1 4.45Å
26I95.8Very high79.8Confident45 Ų4570 Ų7023%0.23135%0.35CS..EExtended strand (participates in β ladder)trans-107.7122.4173.9-57.8175.1000108.8K28 A46 L47 F185I26-K28 HydrophobicContact CG2-CD 4.5Å; I26-K28 HydrophobicContact CG2-CG 4.02Å; I26-A46 CarbonylContact O-C 3.54Å; I26-A46 WeakPolarHBondContact O-CA 3.26Å; I26-L47 PolarHBondContact N-O 2.89Å; I26-L47 PolarHBondContact O-N 3.16Å; I26-F185 CarbonylContact C-O 3.55Å; I26-F185 WeakPolarHBondContact CA-O 3.21Å
27V95Very high77.6Confident0 Ų080.5 Ų80.50%040%0.396CS..EExtended strand (participates in β ladder)trans-105124.6174.9-172.40000109.3V25 Y44 E45 A46 S184 F185 I202 I206V25-V27 HydrophobicContact CG1-CG2 4.31Å; V27-Y44 HydrophobicContact CG1-CD1 4.22Å; V27-E45 CarbonylContact C-O 3.59Å; V27-E45 VanDerWaalsContact CA-O 3.32Å; V27-E45 WeakPolarHBondContact CA-O 3.41Å; V27-A46 HydrophobicContact CG2-CB 4.25Å; V27-S184 WeakPolarHBondContact O-CA 3.48Å; V27-F185 HydrophobicContact CB-CB 4.22Å; V27-F185 PolarHBondContact N-O 2.85Å; V27-F185 PolarHBondContact O-N 3.14Å; V27-I202 HydrophobicContact CG2-CG2 3.89Å; V27-I206 HydrophobicContact CG1-CD1 4.25Å; V27-I206 HydrophobicContact CG1-CG1 3.79Å
28K92.2Very high75.5Confident92 Ų9280.3 Ų80.340%0.440%0.397SS..EExtended strand (participates in β ladder)trans-122138.4179.1-65.4-177.6-178.7174.40110.8I26 Y44 E45 L47I26-K28 HydrophobicContact CG2-CD 4.5Å; I26-K28 HydrophobicContact CG2-CG 4.02Å; K28-Y44 CarbonylContact O-C 3.58Å; K28-Y44 VanDerWaalsContact O-CA 3.27Å; K28-Y44 WeakPolarHBondContact O-CA 3.36Å; K28-E45 PolarHBondContact N-O 3.3Å; K28-E45 PolarHBondContact O-N 3.2Å; K28-L47 HydrophobicContact CD-CD1 3.92Å; K28-L47 HydrophobicContact CG-CD1 4.43Å
29Q88.7Confident73.5Confident45 Ų4579.1 Ų79.121%0.2140%0.396CS..EExtended strand (participates in β ladder)trans-77.4130.9167-167.4176.2-3.200109.9V42 V43 Y44 N182 D183 N209Q29-V42 HydrophobicContact CG-CG1 4.33Å; Q29-V43 WeakPolarHBondContact CA-O 3.25Å; Q29-Y44 HydrophobicContact CB-CD1 3.86Å; Q29-Y44 HydrophobicContact CB-CE1 3.65Å; Q29-Y44 HydrophobicContact CG-CD1 4.24Å; Q29-Y44 HydrophobicContact CG-CE1 3.86Å; Q29-N182 PolarHBondContact O-ND2 3.06Å; Q29-D183 PolarHBondContact N-O 3.29Å; Q29-N209 PolarHBondContact OE1-ND2 3.09Å
30I86.1Confident71.9Confident55 Ų5582.6 Ų82.628%0.28242%0.415SS..EExtended strand (participates in β ladder)trans-96.7119.3176.4-53.2-74.8000108.4V43 E45I30-V43 HydrophobicContact CB-CB 4.28Å; I30-V43 HydrophobicContact CB-CG1 4.23Å; I30-V43 HydrophobicContact CG1-CG1 4.25Å; I30-V43 PolarHBondContact N-O 2.9Å; I30-E45 HydrophobicContact CD1-CB 4.29Å; I30-E45 VanDerWaalsContact CD1-CD 3.5Å; I30-E45 HydrophobicContact CD1-CG 3.99Å; I30-E45 VanDerWaalsContact CD1-OE2 3.26Å; I30-E45 WeakPolarHBondContact CD1-OE2 3.49Å; I30-E45 HydrophobicContact CG1-CB 4.28Å; I30-E45 HydrophobicContact CG1-CG 3.73Å
31K69.8Low70.7Confident128 Ų12880.3 Ų80.356%0.55741%0.406SS*.PPolyproline II helixtrans-82.7118164.3-87.3174.5177.8178.60108.8E181 N182K31-E181 WeakPolarHBondContact CE-O 3.32Å; K31-E181 PolarHBondContact NZ-O 2.75Å; K31-N182 VanDerWaalsContact CD-OD1 3.26Å; K31-N182 WeakPolarHBondContact CD-OD1 3.44Å; K31-N182 WeakPolarHBondContact CE-OD1 3.47Å; K31-N182 VanDerWaalsContact CG-OD1 3.25Å; K31-N182 WeakPolarHBondContact CG-OD1 3.4Å
32K59.1Low70.2Confident97 Ų9775.5 Ų75.542%0.42239%0.385SS..PPolyproline II helixtrans-81.8128.1167.2-79.1-171.7171.4-173.60109.2L38K32-L38 HydrophobicContact CD-CD2 4.46Å
33N42.4Very low69.9Low151 Ų15174.2 Ų74.281%0.80738%0.377SS*.PPolyproline II helixtrans-60.1145.2169.4-81.2-15.3000110.2G35N33-G35 PolarHBondContact O-N 2.69Å
34Q38.8Very low69.8Low186 Ų18670.9 Ų70.987%0.86936%0.359SS*.THydrogen-bonded Turntrans-55.3100.8176.1-68.2179.69.900109.6H39Q34-H39 WeakPolarHBondContact CA-CE1 3.25Å
35G38.3Very low69.6Low64 Ų6469.8 Ų69.866%0.6636%0.357SS*.THydrogen-bonded Turntrans176.3-22.7171.300000115.8N33 H39N33-G35 PolarHBondContact O-N 2.69Å; G35-H39 VanDerWaalsContact CA-NE2 3.29Å; G35-H39 WeakPolarHBondContact CA-NE2 3.3Å; G35-H39 PolarHBondContact N-CE1 2.91Å; G35-H39 PolarHBondContact N-NE2 2.85Å
36S41.1Very low69.6Low47 Ų4769.8 Ų69.833%0.32936%0.357SS..SBendtrans-93.3128.7176.174.50000110.5L38 H39S36-L38 CarbonylContact O-C 3.25Å; S36-L38 VanDerWaalsContact O-C 3.25Å; S36-L38 WeakPolarHBondContact O-CA 3.01Å; S36-L38 PolarHBondContact O-N 2.99Å; S36-H39 VanDerWaalsContact C-CD2 3.43Å; S36-H39 WeakPolarHBondContact O-CA 3.36Å; S36-H39 PolarHBondContact O-CD2 2.82Å; S36-H39 PolarHBondContact O-N 3.08Å; S36-H39 VanDerWaalsContact O-N 3.08Å
37K43.2Very low69.6Low220 Ų22068.5 Ų68.596%0.95735%0.35SS*.SBendtrans-42.2-18.5178-76.5-176.7176.1179.20115.9H39K37-H39 PolarHBondContact O-N 3.31Å
38L46.9Very low69.5Low79 Ų7968.8 Ų68.841%0.41435%0.352SS..  trans-78.646.1165.8-153.787.4000112.6K32 S36 D40 A41K32-L38 HydrophobicContact CD-CD2 4.46Å; S36-L38 CarbonylContact O-C 3.25Å; S36-L38 VanDerWaalsContact O-C 3.25Å; S36-L38 WeakPolarHBondContact O-CA 3.01Å; S36-L38 PolarHBondContact O-N 2.99Å; L38-D40 PolarHBondContact O-N 3.3Å; L38-A41 HydrophobicContact CD1-CB 4.47Å; L38-A41 HydrophobicContact CD2-CB 3.96Å; L38-A41 HydrophobicContact CG-CB 3.88Å
39H46.9Very low69.3Low89 Ų8968 Ų6841%0.41235%0.352SS..THydrogen-bonded Turntrans-67.1-13-162.9-104-96.6000115.9Q34 G35 S36 K37Q34-H39 WeakPolarHBondContact CA-CE1 3.25Å; G35-H39 VanDerWaalsContact CA-NE2 3.29Å; G35-H39 WeakPolarHBondContact CA-NE2 3.3Å; G35-H39 PolarHBondContact N-CE1 2.91Å; G35-H39 PolarHBondContact N-NE2 2.85Å; S36-H39 VanDerWaalsContact C-CD2 3.43Å; S36-H39 WeakPolarHBondContact O-CA 3.36Å; S36-H39 PolarHBondContact O-CD2 2.82Å; S36-H39 PolarHBondContact O-N 3.08Å; S36-H39 VanDerWaalsContact O-N 3.08Å; K37-H39 PolarHBondContact O-N 3.31Å
40D56.8Low69.4Low74 Ų7470 Ų7040%0.39637%0.368SS..THydrogen-bonded Turntrans-134.5-1.5-167.3-61.6-40.8000114.3L38 V42 F63 R66L38-D40 PolarHBondContact O-N 3.3Å; D40-V42 PolarHBondContact O-N 2.84Å; D40-F63 VanDerWaalsContact OD2-CD2 3.25Å; D40-F63 WeakPolarHBondContact OD2-CD2 3.29Å; D40-R66 VanDerWaalsContact O-CD 3.31Å; D40-R66 WeakPolarHBondContact O-CD 3.13Å; D40-R66 PolarHBondContact O-NE 3.41Å; D40-R66 PolarHBondContact O-NH1 3.44Å; D40-R66 IonicContact OD2-NH2 2.67Å
41A67.2Low69.6Low20 Ų2071.7 Ų71.717%0.16538%0.384CS..  trans-73.6126.5-178.800000109.9L38 V43L38-A41 HydrophobicContact CD1-CB 4.47Å; L38-A41 HydrophobicContact CD2-CB 3.96Å; L38-A41 HydrophobicContact CG-CB 3.88Å; A41-V43 PolarHBondContact O-N 2.9Å
42V82.4Confident70.7Confident27 Ų2770.1 Ų70.116%0.16438%0.378CS..  trans-69129.3171.6-176.10000108.3Q29 D40 Y44 E59Q29-V42 HydrophobicContact CG-CG1 4.33Å; D40-V42 PolarHBondContact O-N 2.84Å; V42-Y44 HydrophobicContact CG1-CD2 4.05Å; V42-Y44 HydrophobicContact CG1-CE2 3.32Å; V42-E59 HydrophobicContact CB-CB 4.04Å; V42-E59 WeakPolarHBondContact CB-OE2 3.41Å; V42-E59 WeakPolarHBondContact CG2-OE2 3.23Å; V42-E59 WeakPolarHBondContact O-CB 3.46Å; V42-E59 PolarHBondContact O-N 3.14Å
43V88.4Confident72.4Confident2 Ų268.4 Ų68.41%0.01237%0.374CS..EExtended strand (participates in β ladder)trans-124.2134.5-179.8178.50000108.9Q29 I30 A41 K56 F57 V58Q29-V43 WeakPolarHBondContact CA-O 3.25Å; I30-V43 HydrophobicContact CB-CB 4.28Å; I30-V43 HydrophobicContact CB-CG1 4.23Å; I30-V43 HydrophobicContact CG1-CG1 4.25Å; I30-V43 PolarHBondContact N-O 2.9Å; A41-V43 PolarHBondContact O-N 2.9Å; V43-K56 HydrophobicContact CG1-CG 4.21Å; V43-F57 VanDerWaalsContact CA-O 3.3Å; V43-F57 WeakPolarHBondContact CA-O 3.39Å; V43-V58 HydrophobicContact CG2-CG1 4.4Å; V43-V58 HydrophobicContact CG2-CG2 4.48Å
44Y92.3Very high74.9Confident6 Ų661.5 Ų61.52%0.02434%0.337CS..EExtended strand (participates in β ladder)trans-119.8146.9169.3-60.9-93.5000110.5V27 K28 Q29 V42 F57 M77 I206 N209V27-Y44 HydrophobicContact CG1-CD1 4.22Å; K28-Y44 CarbonylContact O-C 3.58Å; K28-Y44 VanDerWaalsContact O-CA 3.27Å; K28-Y44 WeakPolarHBondContact O-CA 3.36Å; Q29-Y44 HydrophobicContact CB-CD1 3.86Å; Q29-Y44 HydrophobicContact CB-CE1 3.65Å; Q29-Y44 HydrophobicContact CG-CD1 4.24Å; Q29-Y44 HydrophobicContact CG-CE1 3.86Å; V42-Y44 HydrophobicContact CG1-CD2 4.05Å; V42-Y44 HydrophobicContact CG1-CE2 3.32Å; Y44-F57 PolarHBondContact N-O 2.86Å; Y44-F57 PolarHBondContact O-N 3.32Å; Y44-M77 HydrophobicContact CD2-CE 3.96Å; Y44-M77 HydrophobicContact CD2-SD 4.1Å; Y44-M77 HydrophobicContact CE2-CE 3.98Å; Y44-I206 HydrophobicContact CD2-CG2 3.69Å; Y44-I206 HydrophobicContact CE1-CG2 4.49Å; Y44-I206 HydrophobicContact CE2-CG2 3.62Å; Y44-I206 HydrophobicContact CG-CD1 4.4Å; Y44-I206 HydrophobicContact CG-CG1 4.29Å; Y44-I206 HydrophobicContact CG-CG2 4.16Å; Y44-N209 PolarHBondContact OH-ND2 2.91Å; Y44-N209 VanDerWaalsContact OH-ND2 3.08Å
45E94.1Very high77.6Confident38 Ų3852.6 Ų52.618%0.17830%0.295CS..EExtended strand (participates in β ladder)trans-120.2125.9171.4-72.3-179.6176.500108.7V27 K28 I30 L47 L53 K56V27-E45 CarbonylContact C-O 3.59Å; V27-E45 VanDerWaalsContact CA-O 3.32Å; V27-E45 WeakPolarHBondContact CA-O 3.41Å; K28-E45 PolarHBondContact N-O 3.3Å; K28-E45 PolarHBondContact O-N 3.2Å; I30-E45 HydrophobicContact CD1-CB 4.29Å; I30-E45 VanDerWaalsContact CD1-CD 3.5Å; I30-E45 HydrophobicContact CD1-CG 3.99Å; I30-E45 VanDerWaalsContact CD1-OE2 3.26Å; I30-E45 WeakPolarHBondContact CD1-OE2 3.49Å; I30-E45 HydrophobicContact CG1-CB 4.28Å; I30-E45 HydrophobicContact CG1-CG 3.73Å; E45-L47 HydrophobicContact CB-CD2 4.33Å; E45-L53 HydrophobicContact CB-CD1 3.79Å; E45-L53 HydrophobicContact CG-CD1 3.84Å; E45-K56 HydrophobicContact CG-CG 4.26Å; E45-K56 IonicContact OE1-NZ 3.3Å; E45-K56 PolarHBondContact OE1-NZ 3.42Å
46A95.5Very high80.3Confident0 Ų052.6 Ų52.60%028%0.277CS..EExtended strand (participates in β ladder)trans-9312416800000108.4V25 I26 V27 L54 L55 F57 I202V25-A46 HydrophobicContact CG1-CB 3.88Å; I26-A46 CarbonylContact O-C 3.54Å; I26-A46 WeakPolarHBondContact O-CA 3.26Å; V27-A46 HydrophobicContact CG2-CB 4.25Å; A46-L54 WeakPolarHBondContact O-CB 3.29Å; A46-L54 PolarHBondContact O-N 3.09Å; A46-L55 HydrophobicContact CB-CB 4.24Å; A46-L55 PolarHBondContact N-O 3.4Å; A46-L55 PolarHBondContact O-N 2.92Å; A46-F57 HydrophobicContact CB-CE2 3.88Å; A46-I202 HydrophobicContact CB-CG2 4.03Å
47L95.8Very high82.8Confident19 Ų1950.4 Ų50.410%0.09926%0.261CS..EExtended strand (participates in β ladder)trans-118.8143.7-173.2-54.7172.3000109.4V25 I26 K28 E45 E52 L53V25-L47 WeakPolarHBondContact CG1-O 3.44Å; I26-L47 PolarHBondContact N-O 2.89Å; I26-L47 PolarHBondContact O-N 3.16Å; K28-L47 HydrophobicContact CD-CD1 3.92Å; K28-L47 HydrophobicContact CG-CD1 4.43Å; E45-L47 HydrophobicContact CB-CD2 4.33Å; L47-E52 CarbonylContact C-O 3.55Å; L47-E52 VanDerWaalsContact CA-O 3.28Å; L47-E52 WeakPolarHBondContact CA-O 3.16Å; L47-L53 HydrophobicContact CD2-CB 4.37Å; L47-L53 HydrophobicContact CD2-CD1 4.03Å
48L94.5Very high85.1Confident6 Ų641.2 Ų41.23%0.03122%0.224CC..  trans-72.2168.4165.4-58.8-178.4000110.3R18 V22 T50 S51 E52 L54R18-L48 HydrophobicContact CB-CD1 4.13Å; V22-L48 HydrophobicContact CG1-CD2 4.18Å; V22-L48 HydrophobicContact CG2-CD2 4.16Å; L48-T50 PolarHBondContact O-N 3.07Å; L48-S51 WeakPolarHBondContact O-CA 3.37Å; L48-S51 PolarHBondContact O-N 2.91Å; L48-E52 HydrophobicContact CB-CB 4.44Å; L48-E52 HydrophobicContact CD1-CB 4.3Å; L48-E52 PolarHBondContact N-O 3.28Å; L48-L54 HydrophobicContact CD2-CB 4.38Å; L48-L54 HydrophobicContact CD2-CD1 4.2Å; L48-L54 HydrophobicContact CD2-CD2 4.16Å; L48-L54 HydrophobicContact CD2-CG 4.48Å; L48-L54 HydrophobicContact CG-CB 4.46Å
49D88Confident86.9Confident74 Ų7437.7 Ų37.740%0.39621%0.205SC..THydrogen-bonded Turntrans-62.2-24.6175.4-83.910.8000113.1R24 S51R24-D49 WeakPolarHBondContact CD-OD1 3.43Å; R24-D49 WeakPolarHBondContact CD-OD2 3.36Å; R24-D49 VanDerWaalsContact CG-OD1 3.3Å; R24-D49 WeakPolarHBondContact CG-OD1 3.45Å; R24-D49 IonicContact CZ-OD2 3.38Å; R24-D49 IonicContact NE-OD2 3.67Å; R24-D49 IonicContact NH1-OD2 2.75Å; R24-D49 PolarHBondContact NH1-OD2 3.13Å; D49-S51 PolarHBondContact O-N 3.04Å
50T89.5Confident88.6Confident89 Ų8938.9 Ų38.955%0.54621%0.209SC..THydrogen-bonded Turntrans-71.5-0.2170.7520000113.5L48 E52L48-T50 PolarHBondContact O-N 3.07Å; T50-E52 PolarHBondContact O-N 3.41Å; T50-E52 VanDerWaalsContact OG1-CD 3.32Å; T50-E52 WeakPolarHBondContact OG1-CG 3.2Å; T50-E52 PolarHBondContact OG1-OE2 3.24Å
51S90.9Very high89.3Confident89 Ų8936.1 Ų36.162%0.62220%0.196SC*.SBendtrans64.113.1-170.7-540000114.6L48 D49L48-S51 WeakPolarHBondContact O-CA 3.37Å; L48-S51 PolarHBondContact O-N 2.91Å; D49-S51 PolarHBondContact O-N 3.04Å
52E93.4Very high89.3Confident95 Ų9537.8 Ų37.844%0.44421%0.206SC..  trans-71.4137.1170.7-69170.8175.100110.3R18 L47 L48 T50 L54R18-E52 IonicContact NH2-OE2 3.37Å; L47-E52 CarbonylContact C-O 3.55Å; L47-E52 VanDerWaalsContact CA-O 3.28Å; L47-E52 WeakPolarHBondContact CA-O 3.16Å; L48-E52 HydrophobicContact CB-CB 4.44Å; L48-E52 HydrophobicContact CD1-CB 4.3Å; L48-E52 PolarHBondContact N-O 3.28Å; T50-E52 PolarHBondContact O-N 3.41Å; T50-E52 VanDerWaalsContact OG1-CD 3.32Å; T50-E52 WeakPolarHBondContact OG1-CG 3.2Å; T50-E52 PolarHBondContact OG1-OE2 3.24Å; E52-L54 PolarHBondContact O-N 3.19Å
53L94.6Very high88.3Confident62 Ų6242.2 Ų42.233%0.32522%0.223SC..EExtended strand (participates in β ladder)trans-67.8131.1174.4-178.467.6000110E45 L47 V82E45-L53 HydrophobicContact CB-CD1 3.79Å; E45-L53 HydrophobicContact CG-CD1 3.84Å; L47-L53 HydrophobicContact CD2-CB 4.37Å; L47-L53 HydrophobicContact CD2-CD1 4.03Å; L53-V82 HydrophobicContact CB-CG1 4.45Å; L53-V82 HydrophobicContact CG-CG1 4.43Å; L53-V82 WeakPolarHBondContact O-CG1 3.25Å
54L94.9Very high87.1Confident5 Ų544.5 Ų44.53%0.02624%0.242CC..EExtended strand (participates in β ladder)trans-104.1-53.6173-173.470.3000110.9L16 R18 L19 V25 A46 L48 E52L16-L54 HydrophobicContact CD2-CD1 4.16Å; L16-L54 HydrophobicContact CD2-CD2 4.43Å; L16-L54 HydrophobicContact CD2-CG 4.07Å; R18-L54 HydrophobicContact CB-CD1 4.25Å; L19-L54 HydrophobicContact CD1-CD2 3.8Å; V25-L54 HydrophobicContact CG2-CD2 4.4Å; A46-L54 WeakPolarHBondContact O-CB 3.29Å; A46-L54 PolarHBondContact O-N 3.09Å; L48-L54 HydrophobicContact CD2-CB 4.38Å; L48-L54 HydrophobicContact CD2-CD1 4.2Å; L48-L54 HydrophobicContact CD2-CD2 4.16Å; L48-L54 HydrophobicContact CD2-CG 4.48Å; L48-L54 HydrophobicContact CG-CB 4.46Å; E52-L54 PolarHBondContact O-N 3.19Å
55L95.5Very high85.7Confident0 Ų047.9 Ų47.90%026%0.258CS..EExtended strand (participates in β ladder)trans-142.5147.2-177.1-72.3175.1000111.3L16 A46 F57 V79 N81 V87 M88 L199L16-L55 HydrophobicContact CD2-CD1 3.9Å; L16-L55 HydrophobicContact CD2-CD2 3.79Å; L16-L55 HydrophobicContact CD2-CG 3.78Å; A46-L55 HydrophobicContact CB-CB 4.24Å; A46-L55 PolarHBondContact N-O 3.4Å; A46-L55 PolarHBondContact O-N 2.92Å; L55-F57 HydrophobicContact CB-CD2 4.39Å; L55-F57 HydrophobicContact CB-CE2 3.65Å; L55-F57 HydrophobicContact CB-CZ 4.14Å; L55-F57 HydrophobicContact CD1-CE2 4.35Å; L55-F57 HydrophobicContact CD1-CZ 4Å; L55-V79 HydrophobicContact CB-CG1 4.03Å; L55-V79 HydrophobicContact CD1-CG1 4.06Å; L55-V79 HydrophobicContact CD2-CG1 3.91Å; L55-V79 HydrophobicContact CG-CG1 4.23Å; L55-N81 HydrophobicContact CD2-CB 4.44Å; L55-V87 HydrophobicContact CD2-CG2 3.96Å; L55-M88 HydrophobicContact CD1-CE 3.93Å; L55-L199 HydrophobicContact CD1-CD1 3.8Å
56K94.4Very high84.3Confident64 Ų6448.4 Ų48.428%0.27826%0.259SS..EExtended strand (participates in β ladder)trans-118.6123.4173.2-170.8171.1-167.5126.70110.4V43 E45 V58 V79 R80V43-K56 HydrophobicContact CG1-CG 4.21Å; E45-K56 HydrophobicContact CG-CG 4.26Å; E45-K56 IonicContact OE1-NZ 3.3Å; E45-K56 PolarHBondContact OE1-NZ 3.42Å; K56-V58 HydrophobicContact CG-CG2 4.14Å; K56-V79 CarbonylContact O-C 3.56Å; K56-V79 WeakPolarHBondContact O-CA 3.43Å; K56-R80 PolarHBondContact N-O 2.77Å; K56-R80 PolarHBondContact O-N 3.27Å
57F93.6Very high82.7Confident0 Ų054.6 Ų54.60%029%0.286CS..EExtended strand (participates in β ladder)trans-105.2126.2179.7-55.6-110.5000108.5V43 Y44 A46 L55 M77 E78 V79 M88 L90 I202 I206V43-F57 VanDerWaalsContact CA-O 3.3Å; V43-F57 WeakPolarHBondContact CA-O 3.39Å; Y44-F57 PolarHBondContact N-O 2.86Å; Y44-F57 PolarHBondContact O-N 3.32Å; A46-F57 HydrophobicContact CB-CE2 3.88Å; L55-F57 HydrophobicContact CB-CD2 4.39Å; L55-F57 HydrophobicContact CB-CE2 3.65Å; L55-F57 HydrophobicContact CB-CZ 4.14Å; L55-F57 HydrophobicContact CD1-CE2 4.35Å; L55-F57 HydrophobicContact CD1-CZ 4Å; F57-M77 HydrophobicContact CB-SD 3.5Å; F57-M77 VanDerWaalsContact CB-SD 3.5Å; F57-E78 CarbonylContact C-O 3.6Å; F57-E78 WeakPolarHBondContact CA-O 3.5Å; F57-V79 HydrophobicContact CB-CG2 4.48Å; F57-V79 HydrophobicContact CD1-CB 4.22Å; F57-V79 HydrophobicContact CD1-CG1 3.96Å; F57-V79 HydrophobicContact CD1-CG2 3.25Å; F57-V79 HydrophobicContact CD2-CG1 4.41Å; F57-V79 HydrophobicContact CE1-CB 4.36Å; F57-V79 HydrophobicContact CE1-CG1 3.84Å; F57-V79 HydrophobicContact CE1-CG2 3.56Å; F57-V79 HydrophobicContact CE2-CG1 4.28Å; F57-V79 HydrophobicContact CG-CG1 4.22Å; F57-V79 HydrophobicContact CG-CG2 4.01Å; F57-V79 HydrophobicContact CZ-CG1 3.99Å; F57-M88 HydrophobicContact CE1-CE 3.96Å; F57-M88 HydrophobicContact CZ-CE 4.22Å; F57-L90 HydrophobicContact CD1-CD1 4.18Å; F57-L90 HydrophobicContact CD1-CD2 4.46Å; F57-L90 HydrophobicContact CE1-CD1 4.21Å; F57-L90 HydrophobicContact CE1-CD2 4.48Å; F57-I202 HydrophobicContact CE2-CG2 4.23Å; F57-I202 HydrophobicContact CZ-CG2 3.82Å; F57-I206 HydrophobicContact CB-CD1 4.13Å; F57-I206 HydrophobicContact CD1-CD1 3.33Å; F57-I206 HydrophobicContact CD2-CD1 3.68Å; F57-I206 HydrophobicContact CE1-CD1 3.53Å; F57-I206 HydrophobicContact CE2-CD1 3.87Å; F57-I206 HydrophobicContact CG-CD1 3.44Å; F57-I206 VanDerWaalsContact CG-CD1 3.44Å; F57-I206 HydrophobicContact CZ-CD1 3.81Å
58V90.7Very high81Confident28 Ų2863.2 Ų63.217%0.1732%0.317CS..EExtended strand (participates in β ladder)trans-128.2116.7-175.4-176.50000109.3V43 K56 E78V43-V58 HydrophobicContact CG2-CG1 4.4Å; V43-V58 HydrophobicContact CG2-CG2 4.48Å; K56-V58 HydrophobicContact CG-CG2 4.14Å; V58-E78 PolarHBondContact N-O 3.14Å; V58-E78 PolarHBondContact O-N 3.27Å
59E86.5Confident79.6Confident5 Ų565.5 Ų65.52%0.02333%0.333CS..EExtended strand (participates in β ladder)trans-73.6129.6-178.2-170.7-176.6121.100112.6V42 S61 R73 M77V42-E59 HydrophobicContact CB-CB 4.04Å; V42-E59 WeakPolarHBondContact CB-OE2 3.41Å; V42-E59 WeakPolarHBondContact CG2-OE2 3.23Å; V42-E59 WeakPolarHBondContact O-CB 3.46Å; V42-E59 PolarHBondContact O-N 3.14Å; E59-S61 WeakPolarHBondContact OE1-CB 3.38Å; E59-S61 PolarHBondContact OE1-OG 3.14Å; E59-R73 IonicContact OE1-CZ 2.82Å; E59-R73 IonicContact OE1-NE 3.66Å; E59-R73 IonicContact OE1-NH1 3.07Å; E59-R73 PolarHBondContact OE1-NH1 2.92Å; E59-R73 IonicContact OE1-NH2 2.74Å; E59-R73 PolarHBondContact OE1-NH2 3.31Å; E59-R73 IonicContact OE2-CZ 3.66Å; E59-R73 VanDerWaalsContact OE2-CZ 3.23Å; E59-R73 IonicContact OE2-NH1 3.7Å; E59-R73 PolarHBondContact OE2-NH1 2.9Å; E59-R73 VanDerWaalsContact OE2-NH1 3.15Å; E59-R73 IonicContact OE2-NH2 3.93Å; E59-R73 PolarHBondContact OE2-NH2 2.91Å; E59-M77 HydrophobicContact CB-CG 3.85Å; E59-M77 HydrophobicContact CB-SD 4.33Å; E59-M77 HydrophobicContact CG-CG 4.31Å
60K82.8Confident78.5Confident113 Ų11363.7 Ų63.749%0.49133%0.332SS..  trans-97.186.7167.7-72.2-161.6173.6174.40109.8D76 E78K60-D76 HydrophobicContact CB-CB 4.45Å; K60-D76 PolarHBondContact N-O 2.93Å; K60-E78 HydrophobicContact CD-CG 4.24Å; K60-E78 WeakPolarHBondContact CE-OE1 3.42Å; K60-E78 VanDerWaalsContact NZ-CD 3.3Å; K60-E78 IonicContact NZ-OE1 2.63Å; K60-E78 PolarHBondContact NZ-OE1 2.84Å; K60-E78 IonicContact NZ-OE2 2.58Å
61S71.5Confident77.3Confident16 Ų1662 Ų6211%0.11232%0.324CS..  trans-133.5150.7165.7670000110.6E59 R66E59-S61 WeakPolarHBondContact OE1-CB 3.38Å; E59-S61 PolarHBondContact OE1-OG 3.14Å; S61-R66 VanDerWaalsContact O-CZ 3.24Å; S61-R66 PolarHBondContact O-NH1 3.06Å; S61-R66 PolarHBondContact O-NH2 2.96Å; S61-R66 VanDerWaalsContact O-NH2 3.14Å; S61-R66 WeakPolarHBondContact OG-CD 3.4Å; S61-R66 VanDerWaalsContact OG-CG 3.26Å; S61-R66 WeakPolarHBondContact OG-CG 3.45Å; S61-R66 PolarHBondContact OG-NH1 2.88Å
62S66.2Low75.9Confident55 Ų5563.7 Ų63.739%0.38532%0.317SS..  trans-76.9156.6171.661.30000110.4A64 Q65 R66S62-A64 PolarHBondContact O-N 3.17Å; S62-Q65 PolarHBondContact O-N 2.92Å; S62-Q65 VanDerWaalsContact OG-CG 3.3Å; S62-Q65 WeakPolarHBondContact OG-CG 3.43Å; S62-Q65 PolarHBondContact OG-N 3.03Å; S62-Q65 PolarHBondContact OG-OE1 2.69Å; S62-Q65 VanDerWaalsContact OG-OE1 3.14Å; S62-R66 PolarHBondContact O-N 2.71Å; S62-R66 VanDerWaalsContact O-N 3.17Å
63F62.4Low74.7Confident120 Ų12060.3 Ų60.353%0.52630%0.3SS..Hα-helixtrans-53.9-43.9172.7175.2-97.4000111.4D40 Q65 R66 F67D40-F63 VanDerWaalsContact OD2-CD2 3.25Å; D40-F63 WeakPolarHBondContact OD2-CD2 3.29Å; F63-Q65 PolarHBondContact O-N 2.81Å; F63-R66 PolarHBondContact O-N 3.19Å; F63-R66 VanDerWaalsContact O-N 3.14Å; F63-F67 HydrophobicContact CE1-CB 4.19Å; F63-F67 HydrophobicContact CE1-CD2 4.39Å; F63-F67 HydrophobicContact CE1-CG 4.32Å; F63-F67 HydrophobicContact CZ-CB 4.34Å; F63-F67 AromaticContact CZ-CD2 3.96Å; F63-F67 HydrophobicContact CZ-CD2 3.96Å; F63-F67 HydrophobicContact CZ-CG 4.32Å; F63-F67 WeakPolarHBondContact O-CB 3.43Å; F63-F67 PolarHBondContact O-N 2.99Å
64A62Low73.6Confident50 Ų5058.9 Ų58.941%0.41330%0.297SS..Hα-helixtrans-59.3-43.9178.500000112.6S62 R66 F67 W68S62-A64 PolarHBondContact O-N 3.17Å; A64-R66 VanDerWaalsContact C-N 3.32Å; A64-R66 PolarHBondContact O-N 2.49Å; A64-F67 PolarHBondContact O-N 2.84Å; A64-W68 WeakPolarHBondContact O-CB 3.43Å; A64-W68 PolarHBondContact O-N 2.95Å
65Q62.3Low72.7Confident77 Ų7758.7 Ų58.736%0.3630%0.296SS..Hα-helixtrans-62.5-39176.4-77.8168-34.200112.1S62 F63 C69S62-Q65 PolarHBondContact O-N 2.92Å; S62-Q65 VanDerWaalsContact OG-CG 3.3Å; S62-Q65 WeakPolarHBondContact OG-CG 3.43Å; S62-Q65 PolarHBondContact OG-N 3.03Å; S62-Q65 PolarHBondContact OG-OE1 2.69Å; S62-Q65 VanDerWaalsContact OG-OE1 3.14Å; F63-Q65 PolarHBondContact O-N 2.81Å; Q65-C69 VanDerWaalsContact O-CB 3.26Å; Q65-C69 WeakPolarHBondContact O-CB 3.49Å; Q65-C69 PolarHBondContact O-N 2.77Å; Q65-C69 VanDerWaalsContact O-N 3.15Å
66R66.1Low72.3Confident49 Ų4960.6 Ų60.619%0.18531%0.306CS..Hα-helixtrans-69.5-44.2177.2-71.2-177-71.4-100.2-5.5112.1D40 S61 S62 F63 A64 G70D40-R66 VanDerWaalsContact O-CD 3.31Å; D40-R66 WeakPolarHBondContact O-CD 3.13Å; D40-R66 PolarHBondContact O-NE 3.41Å; D40-R66 PolarHBondContact O-NH1 3.44Å; D40-R66 IonicContact OD2-NH2 2.67Å; S61-R66 VanDerWaalsContact O-CZ 3.24Å; S61-R66 PolarHBondContact O-NH1 3.06Å; S61-R66 PolarHBondContact O-NH2 2.96Å; S61-R66 VanDerWaalsContact O-NH2 3.14Å; S61-R66 WeakPolarHBondContact OG-CD 3.4Å; S61-R66 VanDerWaalsContact OG-CG 3.26Å; S61-R66 WeakPolarHBondContact OG-CG 3.45Å; S61-R66 PolarHBondContact OG-NH1 2.88Å; S62-R66 PolarHBondContact O-N 2.71Å; S62-R66 VanDerWaalsContact O-N 3.17Å; F63-R66 PolarHBondContact O-N 3.19Å; F63-R66 VanDerWaalsContact O-N 3.14Å; A64-R66 VanDerWaalsContact C-N 3.32Å; A64-R66 PolarHBondContact O-N 2.49Å; R66-G70 WeakPolarHBondContact O-CA 3.28Å; R66-G70 PolarHBondContact O-N 2.85Å
67F62.5Low72.2Confident130 Ų13057.6 Ų57.657%0.5729%0.293SS*.Hα-helixtrans-70-47.8-176.1-168.2-95.2000112.2F63 A64F63-F67 HydrophobicContact CE1-CB 4.19Å; F63-F67 HydrophobicContact CE1-CD2 4.39Å; F63-F67 HydrophobicContact CE1-CG 4.32Å; F63-F67 HydrophobicContact CZ-CB 4.34Å; F63-F67 AromaticContact CZ-CD2 3.96Å; F63-F67 HydrophobicContact CZ-CD2 3.96Å; F63-F67 HydrophobicContact CZ-CG 4.32Å; F63-F67 WeakPolarHBondContact O-CB 3.43Å; F63-F67 PolarHBondContact O-N 2.99Å; A64-F67 PolarHBondContact O-N 2.84Å
68W59.8Low72.1Confident201 Ų20159 Ų5976%0.76130%0.299SS*.Hα-helixtrans-87.4-31.8-173-63.6111.5000113.9A64A64-W68 WeakPolarHBondContact O-CB 3.43Å; A64-W68 PolarHBondContact O-N 2.95Å
69C64.2Low72.3Confident54 Ų5457.6 Ų57.637%0.36529%0.291SS..Hα-helixtrans-103.8-11.5-175.7-55.40000113.5Q65 S71 R72 R73Q65-C69 VanDerWaalsContact O-CB 3.26Å; Q65-C69 WeakPolarHBondContact O-CB 3.49Å; Q65-C69 PolarHBondContact O-N 2.77Å; Q65-C69 VanDerWaalsContact O-N 3.15Å; C69-S71 PolarHBondContact O-N 2.9Å; C69-R72 WeakPolarHBondContact O-CA 3.3Å; C69-R72 VanDerWaalsContact O-CB 3.32Å; C69-R72 WeakPolarHBondContact O-CB 3.26Å; C69-R72 PolarHBondContact O-N 2.91Å; C69-R73 HydrophobicContact CB-CB 3.79Å
70G65.5Low72.7Confident36 Ų3661.7 Ų61.737%0.37131%0.306SS..G310 helixtrans50.5-126.8178.200000112.3R66 R72 R73R66-G70 WeakPolarHBondContact O-CA 3.28Å; R66-G70 PolarHBondContact O-N 2.85Å; G70-R72 VanDerWaalsContact C-N 3.27Å; G70-R72 PolarHBondContact O-N 2.93Å; G70-R73 WeakPolarHBondContact O-CD 3.43Å; G70-R73 VanDerWaalsContact O-CG 3.26Å; G70-R73 WeakPolarHBondContact O-CG 3.44Å
71S62.9Low73.2Confident54 Ų5456.5 Ų56.538%0.37828%0.284SS..G310 helixtrans-75-9.9176.969.70000114.7C69 K211C69-S71 PolarHBondContact O-N 2.9Å; S71-K211 WeakPolarHBondContact CB-O 3.18Å; S71-K211 WeakPolarHBondContact CB-OXT 3.38Å; S71-K211 PolarHBondContact OG-OXT 2.82Å
72R61.5Low74.1Confident123 Ų12359.6 Ų59.646%0.46430%0.302SS..G310 helixtrans-83.4-10.9178.9-60.6-176.1177.9-149.5-5.3113.7C69 G70 K95 S97C69-R72 WeakPolarHBondContact O-CA 3.3Å; C69-R72 VanDerWaalsContact O-CB 3.32Å; C69-R72 WeakPolarHBondContact O-CB 3.26Å; C69-R72 PolarHBondContact O-N 2.91Å; G70-R72 VanDerWaalsContact C-N 3.27Å; G70-R72 PolarHBondContact O-N 2.93Å; R72-K95 HydrophobicContact CB-CB 4.11Å; R72-K95 HydrophobicContact CG-CB 4.34Å; R72-K95 HydrophobicContact CG-CD 4.42Å; R72-K95 PolarHBondContact O-N 2.94Å; R72-K95 VanDerWaalsContact O-N 3.09Å; R72-S97 VanDerWaalsContact NH1-CA 3.29Å; R72-S97 PolarHBondContact NH1-O 3.06Å; R72-S97 VanDerWaalsContact NH1-O 3.13Å
73R69.6Low75.3Confident25 Ų2562.5 Ų62.59%0.09431%0.313CS..SBendtrans-59.6155.7-177.767.9-175.216970.50112.7E59 C69 G70 R92E59-R73 IonicContact OE1-CZ 2.82Å; E59-R73 IonicContact OE1-NE 3.66Å; E59-R73 IonicContact OE1-NH1 3.07Å; E59-R73 PolarHBondContact OE1-NH1 2.92Å; E59-R73 IonicContact OE1-NH2 2.74Å; E59-R73 PolarHBondContact OE1-NH2 3.31Å; E59-R73 IonicContact OE2-CZ 3.66Å; E59-R73 VanDerWaalsContact OE2-CZ 3.23Å; E59-R73 IonicContact OE2-NH1 3.7Å; E59-R73 PolarHBondContact OE2-NH1 2.9Å; E59-R73 VanDerWaalsContact OE2-NH1 3.15Å; E59-R73 IonicContact OE2-NH2 3.93Å; E59-R73 PolarHBondContact OE2-NH2 2.91Å; C69-R73 HydrophobicContact CB-CB 3.79Å; G70-R73 WeakPolarHBondContact O-CD 3.43Å; G70-R73 VanDerWaalsContact O-CG 3.26Å; G70-R73 WeakPolarHBondContact O-CG 3.44Å; R73-R92 PolarHBondContact O-NH2 3.26Å
74A71.5Confident76.6Confident31 Ų3158.5 Ų58.526%0.25631%0.306SS..  trans-56.8140.1164.200000108.5L94A74-L94 HydrophobicContact CB-CD2 4.24Å; A74-L94 HydrophobicContact CB-CG 4.11Å
75F76.7Confident78.1Confident2 Ų261.4 Ų61.41%0.00931%0.309CS..EExtended strand (participates in β ladder)trans-117.2109.2-178.6177.7-88.7000107.4M77 L90 Q91 R92 M108 I206 T210F75-M77 HydrophobicContact CD2-CE 4.23Å; F75-M77 HydrophobicContact CE1-CE 3.58Å; F75-M77 HydrophobicContact CE2-CE 3.16Å; F75-M77 HydrophobicContact CZ-CE 2.83Å; F75-M77 HydrophobicContact CZ-SD 4.5Å; F75-L90 HydrophobicContact CE1-CD2 4.45Å; F75-Q91 CarbonylContact O-C 3.43Å; F75-Q91 WeakPolarHBondContact O-CA 3.26Å; F75-R92 HydrophobicContact CB-CB 4.05Å; F75-R92 HydrophobicContact CD1-CB 4.5Å; F75-R92 PolarHBondContact N-O 2.93Å; F75-R92 PolarHBondContact O-N 3.41Å; F75-M108 HydrophobicContact CD1-SD 3.95Å; F75-M108 HydrophobicContact CE1-SD 3.55Å; F75-M108 VanDerWaalsContact CE1-SD 3.55Å; F75-I206 HydrophobicContact CZ-CG2 3.84Å; F75-T210 HydrophobicContact CD2-CG2 3.8Å; F75-T210 HydrophobicContact CE2-CG2 3.16Å; F75-T210 HydrophobicContact CZ-CG2 3.77Å
76D86.9Confident79.5Confident40 Ų4060.5 Ų60.521%0.21431%0.307CS..EExtended strand (participates in β ladder)trans-123.8118.8-179.8-170.6-53.4000106.5K60 H89 L90 Q91K60-D76 HydrophobicContact CB-CB 4.45Å; K60-D76 PolarHBondContact N-O 2.93Å; D76-H89 VanDerWaalsContact CG-NE2 3.3Å; D76-H89 IonicContact OD1-CD2 3.55Å; D76-H89 IonicContact OD1-CE1 3Å; D76-H89 IonicContact OD1-NE2 2.76Å; D76-H89 PolarHBondContact OD1-NE2 2.82Å; D76-H89 IonicContact OD2-CE1 3.15Å; D76-H89 IonicContact OD2-NE2 2.94Å; D76-H89 PolarHBondContact OD2-NE2 2.74Å; D76-L90 WeakPolarHBondContact CA-O 3.31Å; D76-Q91 PolarHBondContact OD2-NE2 3.29Å; D76-Q91 VanDerWaalsContact OD2-NE2 3.08Å
77M90.5Very high80.9Confident0 Ų058.4 Ų58.40%030%0.299CS..EExtended strand (participates in β ladder)trans-131.8124.9-177.9-108.7-158-8400111.9Y44 F57 E59 F75 H89 L90 I206Y44-M77 HydrophobicContact CD2-CE 3.96Å; Y44-M77 HydrophobicContact CD2-SD 4.1Å; Y44-M77 HydrophobicContact CE2-CE 3.98Å; F57-M77 HydrophobicContact CB-SD 3.5Å; F57-M77 VanDerWaalsContact CB-SD 3.5Å; E59-M77 HydrophobicContact CB-CG 3.85Å; E59-M77 HydrophobicContact CB-SD 4.33Å; E59-M77 HydrophobicContact CG-CG 4.31Å; F75-M77 HydrophobicContact CD2-CE 4.23Å; F75-M77 HydrophobicContact CE1-CE 3.58Å; F75-M77 HydrophobicContact CE2-CE 3.16Å; F75-M77 HydrophobicContact CZ-CE 2.83Å; F75-M77 HydrophobicContact CZ-SD 4.5Å; M77-H89 PolarHBondContact O-CD2 3.15Å; M77-H89 VanDerWaalsContact O-CD2 3.31Å; M77-L90 HydrophobicContact CB-CB 4.16Å; M77-L90 PolarHBondContact N-O 3.09Å; M77-L90 PolarHBondContact O-N 3.17Å; M77-I206 HydrophobicContact CE-CG2 3.53Å
78E93.2Very high82.4Confident29 Ų2952.3 Ų52.314%0.13627%0.272CS..EExtended strand (participates in β ladder)trans-83.1136.8167.6-77.5-166.8168.200110.2F57 V58 K60 R80 L86F57-E78 CarbonylContact C-O 3.6Å; F57-E78 WeakPolarHBondContact CA-O 3.5Å; V58-E78 PolarHBondContact N-O 3.14Å; V58-E78 PolarHBondContact O-N 3.27Å; K60-E78 HydrophobicContact CD-CG 4.24Å; K60-E78 WeakPolarHBondContact CE-OE1 3.42Å; K60-E78 VanDerWaalsContact NZ-CD 3.3Å; K60-E78 IonicContact NZ-OE1 2.63Å; K60-E78 PolarHBondContact NZ-OE1 2.84Å; K60-E78 IonicContact NZ-OE2 2.58Å; E78-R80 IonicContact OE2-CZ 3.78Å; E78-R80 IonicContact OE2-NE 3.74Å; E78-R80 IonicContact OE2-NH2 3.97Å; E78-R80 PolarHBondContact OE2-NH2 3.3Å; E78-L86 HydrophobicContact CB-CD1 3.58Å; E78-L86 HydrophobicContact CG-CD1 3.67Å
79V94.2Very high84Confident0 Ų044.2 Ų44.20%024%0.243CC..EExtended strand (participates in β ladder)trans-118.3125.5177.6-169.90000110.3L55 K56 F57 V87 M88 L90L55-V79 HydrophobicContact CB-CG1 4.03Å; L55-V79 HydrophobicContact CD1-CG1 4.06Å; L55-V79 HydrophobicContact CD2-CG1 3.91Å; L55-V79 HydrophobicContact CG-CG1 4.23Å; K56-V79 CarbonylContact O-C 3.56Å; K56-V79 WeakPolarHBondContact O-CA 3.43Å; F57-V79 HydrophobicContact CB-CG2 4.48Å; F57-V79 HydrophobicContact CD1-CB 4.22Å; F57-V79 HydrophobicContact CD1-CG1 3.96Å; F57-V79 HydrophobicContact CD1-CG2 3.25Å; F57-V79 HydrophobicContact CD2-CG1 4.41Å; F57-V79 HydrophobicContact CE1-CB 4.36Å; F57-V79 HydrophobicContact CE1-CG1 3.84Å; F57-V79 HydrophobicContact CE1-CG2 3.56Å; F57-V79 HydrophobicContact CE2-CG1 4.28Å; F57-V79 HydrophobicContact CG-CG1 4.22Å; F57-V79 HydrophobicContact CG-CG2 4.01Å; F57-V79 HydrophobicContact CZ-CG1 3.99Å; V79-V87 WeakPolarHBondContact O-CG2 3.32Å; V79-V87 PolarHBondContact O-N 3.32Å; V79-M88 HydrophobicContact CB-CB 3.89Å; V79-M88 HydrophobicContact CB-CE 4Å; V79-M88 HydrophobicContact CB-CG 4.16Å; V79-M88 WeakPolarHBondContact CB-O 3.49Å; V79-M88 HydrophobicContact CG1-CB 4.49Å; V79-M88 HydrophobicContact CG1-CE 3.69Å; V79-M88 HydrophobicContact CG2-CB 4.31Å; V79-M88 HydrophobicContact CG2-CE 3.98Å; V79-M88 HydrophobicContact CG2-CG 4.03Å; V79-M88 PolarHBondContact N-O 3.33Å; V79-M88 PolarHBondContact O-N 2.87Å; V79-L90 HydrophobicContact CG2-CD1 3.16Å
80R94.4Very high85.4Confident91 Ų9141.6 Ų41.634%0.34323%0.225SC..EExtended strand (participates in β ladder)trans-116.4140.4-177.3-63.8175-177.6-96.1-5110.5K56 E78 G84 K85K56-R80 PolarHBondContact N-O 2.77Å; K56-R80 PolarHBondContact O-N 3.27Å; E78-R80 IonicContact OE2-CZ 3.78Å; E78-R80 IonicContact OE2-NE 3.74Å; E78-R80 IonicContact OE2-NH2 3.97Å; E78-R80 PolarHBondContact OE2-NH2 3.3Å; R80-G84 PolarHBondContact NH1-O 3.07Å; R80-K85 WeakPolarHBondContact CA-O 3.47Å
81N93.4Very high86.6Confident4 Ų443.8 Ų43.82%0.02123%0.226CC..EExtended strand (participates in β ladder)trans-76.6179.6170.870.67.8000111.1E14 L55 N83 G84 K85 V87E14-N81 PolarHBondContact O-ND2 3.34Å; L55-N81 HydrophobicContact CD2-CB 4.44Å; N81-N83 PolarHBondContact O-N 3.2Å; N81-N83 VanDerWaalsContact O-N 3.16Å; N81-N83 WeakPolarHBondContact OD1-CB 3.44Å; N81-N83 PolarHBondContact OD1-N 3.42Å; N81-N83 VanDerWaalsContact OD1-N 3.09Å; N81-G84 PolarHBondContact O-N 3.48Å; N81-G84 PolarHBondContact OD1-N 2.5Å; N81-K85 PolarHBondContact N-O 3.02Å; N81-K85 WeakPolarHBondContact OD1-CB 3.27Å; N81-K85 PolarHBondContact OD1-N 2.91Å; N81-K85 VanDerWaalsContact OD1-N 3.1Å; N81-V87 HydrophobicContact CB-CG1 3.98Å; N81-V87 HydrophobicContact CB-CG2 4.29Å
82V91.2Very high87.7Confident80 Ų8041.6 Ų41.649%0.48521%0.209SC..THydrogen-bonded Turntrans-57.8-26.1179.1-65.80000114.1L53 G84L53-V82 HydrophobicContact CB-CG1 4.45Å; L53-V82 HydrophobicContact CG-CG1 4.43Å; L53-V82 WeakPolarHBondContact O-CG1 3.25Å; V82-G84 VanDerWaalsContact C-N 3.26Å; V82-G84 PolarHBondContact O-N 3.13Å
83N90.4Very high88.3Confident117 Ų11740 Ų4063%0.62622%0.215SC*.THydrogen-bonded Turntrans-840.3177.2-60.5-25.7000112.6N81 K85N81-N83 PolarHBondContact O-N 3.2Å; N81-N83 VanDerWaalsContact O-N 3.16Å; N81-N83 WeakPolarHBondContact OD1-CB 3.44Å; N81-N83 PolarHBondContact OD1-N 3.42Å; N81-N83 VanDerWaalsContact OD1-N 3.09Å; N83-K85 VanDerWaalsContact C-N 3.25Å; N83-K85 PolarHBondContact O-N 3.12Å
84G90.1Very high88.2Confident36 Ų3644.3 Ų44.337%0.37124%0.239SC..  trans78.72.1-178.100000114.8R80 N81 V82R80-G84 PolarHBondContact NH1-O 3.07Å; N81-G84 PolarHBondContact O-N 3.48Å; N81-G84 PolarHBondContact OD1-N 2.5Å; V82-G84 VanDerWaalsContact C-N 3.26Å; V82-G84 PolarHBondContact O-N 3.13Å
85K92.5Very high87.9Confident110 Ų11044.6 Ų44.648%0.47824%0.235SC..  trans-71.8135177.1-176.9177.1174-179.60109.8E14 R80 N81 N83 V87E14-K85 WeakPolarHBondContact OE2-CD 3.38Å; E14-K85 IonicContact OE2-NZ 3.89Å; E14-K85 PolarHBondContact OE2-NZ 2.81Å; R80-K85 WeakPolarHBondContact CA-O 3.47Å; N81-K85 PolarHBondContact N-O 3.02Å; N81-K85 WeakPolarHBondContact OD1-CB 3.27Å; N81-K85 PolarHBondContact OD1-N 2.91Å; N81-K85 VanDerWaalsContact OD1-N 3.1Å; N83-K85 VanDerWaalsContact C-N 3.25Å; N83-K85 PolarHBondContact O-N 3.12Å; K85-V87 HydrophobicContact CG-CG1 4.49Å; K85-V87 PolarHBondContact O-N 3.26Å
86L93.3Very high87.2Confident59 Ų5947.2 Ų47.231%0.30925%0.252SS..EExtended strand (participates in β ladder)trans-69.4118.2172.5-177.771.4000108.7E78 V114E78-L86 HydrophobicContact CB-CD1 3.58Å; E78-L86 HydrophobicContact CG-CD1 3.67Å; L86-V114 HydrophobicContact CD1-CG2 4.47Å; L86-V114 HydrophobicContact CD2-CG2 3.92Å; L86-V114 HydrophobicContact CG-CG2 3.74Å
87V94.3Very high85.8Confident5 Ų549.4 Ų49.43%0.0327%0.271CS..EExtended strand (participates in β ladder)trans-118.7-24.1-175.2-68.50000113I13 L55 V79 N81 K85 P113 V114I13-V87 HydrophobicContact CG2-CB 4.01Å; I13-V87 HydrophobicContact CG2-CG1 4.11Å; L55-V87 HydrophobicContact CD2-CG2 3.96Å; V79-V87 WeakPolarHBondContact O-CG2 3.32Å; V79-V87 PolarHBondContact O-N 3.32Å; N81-V87 HydrophobicContact CB-CG1 3.98Å; N81-V87 HydrophobicContact CB-CG2 4.29Å; K85-V87 HydrophobicContact CG-CG1 4.49Å; K85-V87 PolarHBondContact O-N 3.26Å; V87-P113 WeakPolarHBondContact O-CA 3.4Å; V87-V114 PolarHBondContact O-N 3.34Å
88M94.6Very high84.1Confident1 Ų151.9 Ų51.91%0.00529%0.291CS..EExtended strand (participates in β ladder)trans-150.2153.5-176.6161.2170.263.800110.8L55 F57 V79 L90 V110 E111 A112 L199L55-M88 HydrophobicContact CD1-CE 3.93Å; F57-M88 HydrophobicContact CE1-CE 3.96Å; F57-M88 HydrophobicContact CZ-CE 4.22Å; V79-M88 HydrophobicContact CB-CB 3.89Å; V79-M88 HydrophobicContact CB-CE 4Å; V79-M88 HydrophobicContact CB-CG 4.16Å; V79-M88 WeakPolarHBondContact CB-O 3.49Å; V79-M88 HydrophobicContact CG1-CB 4.49Å; V79-M88 HydrophobicContact CG1-CE 3.69Å; V79-M88 HydrophobicContact CG2-CB 4.31Å; V79-M88 HydrophobicContact CG2-CE 3.98Å; V79-M88 HydrophobicContact CG2-CG 4.03Å; V79-M88 PolarHBondContact N-O 3.33Å; V79-M88 PolarHBondContact O-N 2.87Å; M88-L90 HydrophobicContact CE-CD1 4.45Å; M88-L90 HydrophobicContact CG-CD1 3.82Å; M88-L90 HydrophobicContact SD-CD1 4.24Å; M88-V110 HydrophobicContact CG-CG1 3.97Å; M88-V110 HydrophobicContact SD-CG1 3.38Å; M88-V110 WeakPolarHBondContact SD-CG1 3.36Å; M88-E111 CarbonylContact C-O 3.52Å; M88-E111 WeakPolarHBondContact CA-O 3.32Å; M88-E111 WeakPolarHBondContact CB-O 3.3Å; M88-E111 VanDerWaalsContact CG-O 3.23Å; M88-E111 WeakPolarHBondContact CG-O 3.5Å; M88-A112 HydrophobicContact CB-CB 3.84Å; M88-A112 HydrophobicContact CG-CB 3.97Å; M88-A112 HydrophobicContact SD-CB 3.98Å; M88-L199 HydrophobicContact CE-CD1 4.22Å; M88-L199 HydrophobicContact CE-CD2 3.72Å; M88-L199 HydrophobicContact CE-CG 3.86Å; M88-L199 HydrophobicContact SD-CD2 3.43Å; M88-L199 WeakPolarHBondContact SD-CD2 3.43Å; M88-L199 HydrophobicContact SD-CG 4.04Å
89H94.1Very high82.1Confident31 Ų3156.9 Ų56.914%0.14432%0.324CS..EExtended strand (participates in β ladder)trans-132130.7178.6-171.7-145.1000110D76 M77 Q91 E111 V114D76-H89 VanDerWaalsContact CG-NE2 3.3Å; D76-H89 IonicContact OD1-CD2 3.55Å; D76-H89 IonicContact OD1-CE1 3Å; D76-H89 IonicContact OD1-NE2 2.76Å; D76-H89 PolarHBondContact OD1-NE2 2.82Å; D76-H89 IonicContact OD2-CE1 3.15Å; D76-H89 IonicContact OD2-NE2 2.94Å; D76-H89 PolarHBondContact OD2-NE2 2.74Å; M77-H89 PolarHBondContact O-CD2 3.15Å; M77-H89 VanDerWaalsContact O-CD2 3.31Å; H89-Q91 WeakPolarHBondContact CE1-CG 3.33Å; H89-Q91 PolarHBondContact CE1-NE2 2.87Å; H89-E111 HydrophobicContact CB-CB 4.43Å; H89-E111 PolarHBondContact N-O 2.96Å; H89-E111 PolarHBondContact O-N 3.33Å; H89-V114 HydrophobicContact CB-CG1 4.4Å; H89-V114 HydrophobicContact CB-CG2 4.23Å
90L93.6Very high80.2Confident0 Ų061.8 Ų61.80%035%0.353CS..EExtended strand (participates in β ladder)trans-110.8126.3176.9-71.275.5000107.7F57 F75 D76 M77 V79 M88 M108 K109 V110 C203F57-L90 HydrophobicContact CD1-CD1 4.18Å; F57-L90 HydrophobicContact CD1-CD2 4.46Å; F57-L90 HydrophobicContact CE1-CD1 4.21Å; F57-L90 HydrophobicContact CE1-CD2 4.48Å; F75-L90 HydrophobicContact CE1-CD2 4.45Å; D76-L90 WeakPolarHBondContact CA-O 3.31Å; M77-L90 HydrophobicContact CB-CB 4.16Å; M77-L90 PolarHBondContact N-O 3.09Å; M77-L90 PolarHBondContact O-N 3.17Å; V79-L90 HydrophobicContact CG2-CD1 3.16Å; M88-L90 HydrophobicContact CE-CD1 4.45Å; M88-L90 HydrophobicContact CG-CD1 3.82Å; M88-L90 HydrophobicContact SD-CD1 4.24Å; L90-M108 HydrophobicContact CB-SD 4.32Å; L90-M108 HydrophobicContact CD2-CE 3.83Å; L90-M108 HydrophobicContact CD2-SD 3.85Å; L90-K109 WeakPolarHBondContact CA-O 3.35Å; L90-V110 HydrophobicContact CG-CG2 4.38Å; L90-C203 HydrophobicContact CD2-CB 3.87Å
91Q90.7Very high78.2Confident82 Ų8259.1 Ų59.138%0.38335%0.349SS..EExtended strand (participates in β ladder)trans-129.8135.3176.7-68.6-161.5-45.800111.6F75 D76 H89 M108 K109F75-Q91 CarbonylContact O-C 3.43Å; F75-Q91 WeakPolarHBondContact O-CA 3.26Å; D76-Q91 PolarHBondContact OD2-NE2 3.29Å; D76-Q91 VanDerWaalsContact OD2-NE2 3.08Å; H89-Q91 WeakPolarHBondContact CE1-CG 3.33Å; H89-Q91 PolarHBondContact CE1-NE2 2.87Å; Q91-M108 CarbonylContact O-C 3.52Å; Q91-M108 WeakPolarHBondContact O-CA 3.3Å; Q91-K109 PolarHBondContact N-O 3.41Å; Q91-K109 PolarHBondContact O-N 3.08Å
92R85.5Confident76.4Confident8 Ų867.1 Ų67.13%0.0338%0.383CS..EExtended strand (participates in β ladder)trans-139.5127.3172.1-176.9-164.676.9-164.57.4109.3R73 F75 Y106 E107 M108 F207 T210R73-R92 PolarHBondContact O-NH2 3.26Å; F75-R92 HydrophobicContact CB-CB 4.05Å; F75-R92 HydrophobicContact CD1-CB 4.5Å; F75-R92 PolarHBondContact N-O 2.93Å; F75-R92 PolarHBondContact O-N 3.41Å; R92-Y106 HydrophobicContact CG-CD2 4.44Å; R92-Y106 HydrophobicContact CG-CE2 3.99Å; R92-Y106 PolarHBondContact NE-OH 3.08Å; R92-Y106 VanDerWaalsContact NE-OH 3.12Å; R92-Y106 PolarHBondContact NH1-OH 2.9Å; R92-Y106 PolarHBondContact NH2-OH 3.12Å; R92-Y106 VanDerWaalsContact NH2-OH 3.08Å; R92-E107 WeakPolarHBondContact CG-O 3.12Å; R92-M108 HydrophobicContact CB-CB 4.15Å; R92-M108 HydrophobicContact CB-CG 4.19Å; R92-M108 HydrophobicContact CG-CB 4.42Å; R92-F207 HydrophobicContact CG-CE2 4.43Å; R92-T210 PolarHBondContact NH1-OG1 2.85Å
93P73.7Confident74.9Confident90 Ų9067.1 Ų67.158%0.58439%0.386SS*.PPolyproline II helixtrans-63.9166.517626.3-31.8000112E107P93-E107 WeakPolarHBondContact CD-O 3.49Å
94L67Low73.5Confident114 Ų11464.8 Ų64.860%0.59738%0.378SS*.PPolyproline II helixtrans-54.4139.1174.8-75.1159.4000110.6A74 C96A74-L94 HydrophobicContact CB-CD2 4.24Å; A74-L94 HydrophobicContact CB-CG 4.11Å; L94-C96 PolarHBondContact O-N 2.63Å
95K66.6Low72.3Confident37 Ų3767 Ų6716%0.16139%0.386CS..PPolyproline II helixtrans-60.4129168.4-88.8-175.5165.6146.60108.3R72 S97 Y106 K211R72-K95 HydrophobicContact CB-CB 4.11Å; R72-K95 HydrophobicContact CG-CB 4.34Å; R72-K95 HydrophobicContact CG-CD 4.42Å; R72-K95 PolarHBondContact O-N 2.94Å; R72-K95 VanDerWaalsContact O-N 3.09Å; K95-S97 PolarHBondContact O-N 3.15Å; K95-Y106 HydrophobicContact CB-CE2 4.26Å; K95-Y106 HydrophobicContact CD-CE2 4.02Å; K95-Y106 WeakPolarHBondContact CE-OH 3.46Å; K95-Y106 HydrophobicContact CG-CD2 3.71Å; K95-Y106 HydrophobicContact CG-CE1 4.49Å; K95-Y106 HydrophobicContact CG-CE2 3.1Å; K95-K211 PolarHBondContact NZ-OXT 3.44Å
96C60.5Low71.7Confident57 Ų5762.1 Ų62.139%0.38537%0.365SS..PPolyproline II helixtrans-59.3131.6165.6-168.40000108.5L94 A98 C101 C104L94-C96 PolarHBondContact O-N 2.63Å; C96-A98 PolarHBondContact O-N 2.76Å; C96-C101 HydrophobicContact CB-CB 3.92Å; C96-C104 HydrophobicContact CB-CB 4.49Å
97S57.6Low71.4Confident86 Ų8660.9 Ų60.960%0.60136%0.357SS*.SBendtrans-72.8-15.3-173.449.70000113.5R72 K95 V99R72-S97 VanDerWaalsContact NH1-CA 3.29Å; R72-S97 PolarHBondContact NH1-O 3.06Å; R72-S97 VanDerWaalsContact NH1-O 3.13Å; K95-S97 PolarHBondContact O-N 3.15Å; S97-V99 PolarHBondContact O-N 3Å
98A55Low71.3Confident52 Ų5260.7 Ų60.743%0.4336%0.356SS..SBendtrans-71.7125.1177.700000110.8C96 V100 C101C96-A98 PolarHBondContact O-N 2.76Å; A98-V100 PolarHBondContact O-N 2.6Å; A98-C101 HydrophobicContact CB-CB 3.97Å; A98-C101 PolarHBondContact O-N 2.88Å
99V52.2Low71.2Confident134 Ų13466.6 Ų66.681%0.81238%0.382SS*.THydrogen-bonded Turntrans-54.4-26.2-175.3177.80000112.9S97S97-V99 PolarHBondContact O-N 3Å
100V54.1Low71.3Confident103 Ų10365.1 Ų65.162%0.62438%0.375SS*.THydrogen-bonded Turntrans-137.647.4-178.8-160.30000110.2A98 F102A98-V100 PolarHBondContact O-N 2.6Å; V100-F102 HydrophobicContact CG1-CD2 4.06Å; V100-F102 HydrophobicContact CG1-CE2 3.51Å; V100-F102 HydrophobicContact CG1-CZ 4.18Å; V100-F102 PolarHBondContact O-N 2.83Å; V100-F102 VanDerWaalsContact O-N 3.12Å
101C51.8Low71.3Confident36 Ų3667.7 Ų67.724%0.24339%0.387CS..  trans-75.2103.2171.7-137.90000110.4C96 A98 C103C96-C101 HydrophobicContact CB-CB 3.92Å; A98-C101 HydrophobicContact CB-CB 3.97Å; A98-C101 PolarHBondContact O-N 2.88Å; C101-C103 HydrophobicContact CB-CB 4.39Å; C101-C103 WeakPolarHBondContact CB-SG 3.27Å; C101-C103 PolarHBondContact O-N 2.86Å; C101-C103 WeakPolarHBondContact SG-CB 3.45Å; C101-C103 CovalentContact SG-SG 2.05Å; C101-C103 PolarHBondContact SG-SG 2.82Å
102F55.1Low71.4Confident171 Ų17164.1 Ų64.175%0.7537%0.371SS*.THydrogen-bonded Turntrans-69.7-5.3162.3-71.8-80000112.6V100V100-F102 HydrophobicContact CG1-CD2 4.06Å; V100-F102 HydrophobicContact CG1-CE2 3.51Å; V100-F102 HydrophobicContact CG1-CZ 4.18Å; V100-F102 PolarHBondContact O-N 2.83Å; V100-F102 VanDerWaalsContact O-N 3.12Å
103C59.6Low71.7Confident80 Ų8066.2 Ų66.254%0.54139%0.386SS..THydrogen-bonded Turntrans-72.2-28.8-174.167.30000114.4C101C101-C103 HydrophobicContact CB-CB 4.39Å; C101-C103 WeakPolarHBondContact CB-SG 3.27Å; C101-C103 PolarHBondContact O-N 2.86Å; C101-C103 WeakPolarHBondContact SG-CB 3.45Å; C101-C103 CovalentContact SG-SG 2.05Å; C101-C103 PolarHBondContact SG-SG 2.82Å
104C61.3Low72.5Confident68 Ų6865.1 Ų65.146%0.45938%0.378SS..SBendtrans-133.695-172.3-61.10000108.8C96 Y106C96-C104 HydrophobicContact CB-CB 4.49Å; C104-Y106 PolarHBondContact O-N 3.07Å
105P64.9Low73.5Confident83 Ų8362.4 Ų62.454%0.53938%0.377SS..  trans-53.8129.7170.621.5-30.3000108.6E107 V122P105-E107 VanDerWaalsContact C-N 3.32Å; P105-E107 PolarHBondContact O-N 3.2Å; P105-V122 HydrophobicContact CB-CG1 4.22Å
106Y80.3Confident74.7Confident7 Ų766.3 Ų66.33%0.02740%0.396CS..EExtended strand (participates in β ladder)trans-80.290.3-176-172.3-119.2000108.7R92 K95 C104 Q123 F207R92-Y106 HydrophobicContact CG-CD2 4.44Å; R92-Y106 HydrophobicContact CG-CE2 3.99Å; R92-Y106 PolarHBondContact NE-OH 3.08Å; R92-Y106 VanDerWaalsContact NE-OH 3.12Å; R92-Y106 PolarHBondContact NH1-OH 2.9Å; R92-Y106 PolarHBondContact NH2-OH 3.12Å; R92-Y106 VanDerWaalsContact NH2-OH 3.08Å; K95-Y106 HydrophobicContact CB-CE2 4.26Å; K95-Y106 HydrophobicContact CD-CE2 4.02Å; K95-Y106 WeakPolarHBondContact CE-OH 3.46Å; K95-Y106 HydrophobicContact CG-CD2 3.71Å; K95-Y106 HydrophobicContact CG-CE1 4.49Å; K95-Y106 HydrophobicContact CG-CE2 3.1Å; C104-Y106 PolarHBondContact O-N 3.07Å; Y106-Q123 HydrophobicContact CD1-CB 4.03Å; Y106-Q123 PolarHBondContact O-N 2.95Å; Y106-F207 HydrophobicContact CD1-CE1 4.29Å; Y106-F207 AromaticContact CD1-CE2 3.85Å; Y106-F207 HydrophobicContact CD1-CE2 3.85Å; Y106-F207 AromaticContact CD1-CZ 3.3Å; Y106-F207 HydrophobicContact CD1-CZ 3.3Å; Y106-F207 HydrophobicContact CE1-CE1 4.42Å; Y106-F207 AromaticContact CE1-CE2 3.28Å; Y106-F207 HydrophobicContact CE1-CE2 3.28Å; Y106-F207 AromaticContact CE1-CZ 3.26Å; Y106-F207 HydrophobicContact CE1-CZ 3.26Å; Y106-F207 HydrophobicContact CG-CZ 4.22Å; Y106-F207 AromaticContact CZ-CE2 3.84Å
107E87.6Confident76.2Confident34 Ų3468.1 Ų68.116%0.15941%0.407CS..EExtended strand (participates in β ladder)trans-115.2130.8-169.9178.5170-138.200110.7R92 P93 P105 K109 S120 I121 V122 K135R92-E107 WeakPolarHBondContact CG-O 3.12Å; P93-E107 WeakPolarHBondContact CD-O 3.49Å; P105-E107 VanDerWaalsContact C-N 3.32Å; P105-E107 PolarHBondContact O-N 3.2Å; E107-K109 HydrophobicContact CG-CG 4.48Å; E107-S120 VanDerWaalsContact OE1-CB 3.25Å; E107-S120 WeakPolarHBondContact OE1-CB 3.44Å; E107-S120 PolarHBondContact OE1-OG 3.42Å; E107-I121 WeakPolarHBondContact CA-O 3.26Å; E107-V122 HydrophobicContact CB-CG2 4.15Å; E107-V122 HydrophobicContact CG-CG2 3.83Å; E107-V122 WeakPolarHBondContact OE1-CG2 3.38Å; E107-K135 IonicContact OE1-NZ 3.42Å
108M91.4Very high77.9Confident0 Ų064.4 Ų64.40%038%0.38CS..EExtended strand (participates in β ladder)trans-104.6117.3168.9-177.1176.174.200108.6F75 L90 Q91 R92 V110 S120 I121 C203 F207F75-M108 HydrophobicContact CD1-SD 3.95Å; F75-M108 HydrophobicContact CE1-SD 3.55Å; F75-M108 VanDerWaalsContact CE1-SD 3.55Å; L90-M108 HydrophobicContact CB-SD 4.32Å; L90-M108 HydrophobicContact CD2-CE 3.83Å; L90-M108 HydrophobicContact CD2-SD 3.85Å; Q91-M108 CarbonylContact O-C 3.52Å; Q91-M108 WeakPolarHBondContact O-CA 3.3Å; R92-M108 HydrophobicContact CB-CB 4.15Å; R92-M108 HydrophobicContact CB-CG 4.19Å; R92-M108 HydrophobicContact CG-CB 4.42Å; M108-V110 HydrophobicContact CE-CG2 4.42Å; M108-S120 CarbonylContact O-C 3.53Å; M108-S120 VanDerWaalsContact O-CA 3.27Å; M108-S120 WeakPolarHBondContact O-CA 3.46Å; M108-S120 WeakPolarHBondContact O-CB 3.43Å; M108-I121 HydrophobicContact CE-CB 4.46Å; M108-I121 HydrophobicContact CE-CD1 3.26Å; M108-I121 HydrophobicContact CE-CG1 4.46Å; M108-I121 PolarHBondContact N-O 3.21Å; M108-I121 PolarHBondContact O-N 2.88Å; M108-C203 HydrophobicContact CE-CB 3.92Å; M108-F207 HydrophobicContact CB-CD2 4.35Å; M108-F207 HydrophobicContact CB-CE2 4.32Å; M108-F207 HydrophobicContact CB-CZ 4.36Å; M108-F207 HydrophobicContact CE-CB 3.74Å; M108-F207 HydrophobicContact CE-CG 4.16Å; M108-F207 HydrophobicContact SD-CB 4.09Å; M108-F207 HydrophobicContact SD-CD2 4.06Å; M108-F207 HydrophobicContact SD-CG 4.18Å
109K93.7Very high79.9Confident125 Ų12562.4 Ų62.454%0.54337%0.365SS..EExtended strand (participates in β ladder)trans-83.8143.9174.3-63.5-172176-169.30110.1L90 Q91 E107L90-K109 WeakPolarHBondContact CA-O 3.35Å; Q91-K109 PolarHBondContact N-O 3.41Å; Q91-K109 PolarHBondContact O-N 3.08Å; E107-K109 HydrophobicContact CG-CG 4.48Å
110V95.5Very high81.9Confident1 Ų156.2 Ų56.21%0.00633%0.328CS..EExtended strand (participates in β ladder)trans-126.3121.5-179.9-174.90000108.4M88 L90 M108 M118 G119 I121 L200 C203M88-V110 HydrophobicContact CG-CG1 3.97Å; M88-V110 HydrophobicContact SD-CG1 3.38Å; M88-V110 WeakPolarHBondContact SD-CG1 3.36Å; L90-V110 HydrophobicContact CG-CG2 4.38Å; M108-V110 HydrophobicContact CE-CG2 4.42Å; V110-M118 PolarHBondContact O-N 2.94Å; V110-G119 PolarHBondContact N-O 3.06Å; V110-G119 PolarHBondContact O-N 2.81Å; V110-I121 HydrophobicContact CG2-CD1 4.12Å; V110-L200 HydrophobicContact CB-CD2 3.76Å; V110-L200 HydrophobicContact CG1-CD2 4.15Å; V110-L200 HydrophobicContact CG2-CD2 3.7Å; V110-C203 HydrophobicContact CG2-CB 4.29Å
111E94.3Very high83.8Confident53 Ų5351.3 Ų51.325%0.24830%0.298CS..EExtended strand (participates in β ladder)trans-110.4126175.9-63.4-179.8-177.500109.8M88 H89 P113 G115 E116M88-E111 CarbonylContact C-O 3.52Å; M88-E111 WeakPolarHBondContact CA-O 3.32Å; M88-E111 WeakPolarHBondContact CB-O 3.3Å; M88-E111 VanDerWaalsContact CG-O 3.23Å; M88-E111 WeakPolarHBondContact CG-O 3.5Å; H89-E111 HydrophobicContact CB-CB 4.43Å; H89-E111 PolarHBondContact N-O 2.96Å; H89-E111 PolarHBondContact O-N 3.33Å; E111-P113 CarbonylContact C-O 3.5Å; E111-G115 PolarHBondContact OE2-N 2.85Å; E111-G115 VanDerWaalsContact OE2-N 3.08Å; E111-E116 CarbonylContact C-O 3.58Å; E111-E116 WeakPolarHBondContact CA-O 3.4Å; E111-E116 WeakPolarHBondContact CB-O 3.45Å
112A92.5Very high85.7Confident7 Ų750.3 Ų50.36%0.05829%0.291CS..SBendtrans-160.1109.9-176.500000109.8I13 M88 E116 M118 L199I13-A112 VanDerWaalsContact CD1-C 3.44Å; I13-A112 HydrophobicContact CD1-CB 3.42Å; I13-A112 VanDerWaalsContact CD1-CB 3.42Å; M88-A112 HydrophobicContact CB-CB 3.84Å; M88-A112 HydrophobicContact CG-CB 3.97Å; M88-A112 HydrophobicContact SD-CB 3.98Å; A112-E116 PolarHBondContact N-O 2.74Å; A112-M118 HydrophobicContact CB-CB 4Å; A112-M118 HydrophobicContact CB-CE 3.67Å; A112-M118 HydrophobicContact CB-SD 3.83Å; A112-M118 WeakPolarHBondContact O-CE 3.43Å; A112-L199 HydrophobicContact CB-CD2 4.19Å
113P90.6Very high87.1Confident53 Ų5342.9 Ų42.934%0.34426%0.258SS..SBendcis-61.3165.9-3.729.1-35.5000112.5V87 E111 G115 E116V87-P113 WeakPolarHBondContact O-CA 3.4Å; E111-P113 CarbonylContact C-O 3.5Å; P113-G115 PolarHBondContact O-N 3.21Å; P113-E116 HydrophobicContact CG-CB 4.24Å; P113-E116 HydrophobicContact CG-CG 4.21Å; P113-E116 PolarHBondContact O-N 3.42Å
114V90.4Very high88.2Confident66 Ų6642 Ų4240%0.425%0.248SC..THydrogen-bonded Turntrans-55.5130.2179.7178.90000110.9L86 V87 H89L86-V114 HydrophobicContact CD1-CG2 4.47Å; L86-V114 HydrophobicContact CD2-CG2 3.92Å; L86-V114 HydrophobicContact CG-CG2 3.74Å; V87-V114 PolarHBondContact O-N 3.34Å; H89-V114 HydrophobicContact CB-CG1 4.4Å; H89-V114 HydrophobicContact CB-CG2 4.23Å
115G89Confident88.3Confident57 Ų5743.4 Ų43.459%0.58824%0.244SC*.THydrogen-bonded Turntrans92.6-11.7-174.300000114.8E111 P113E111-G115 PolarHBondContact OE2-N 2.85Å; E111-G115 VanDerWaalsContact OE2-N 3.08Å; P113-G115 PolarHBondContact O-N 3.21Å
116E91.7Very high88.2Confident120 Ų12041.5 Ų41.556%0.56124%0.24SC*.SBendtrans-110.9121.7175-68-169.2175.300111E111 A112 P113 M118E111-E116 CarbonylContact C-O 3.58Å; E111-E116 WeakPolarHBondContact CA-O 3.4Å; E111-E116 WeakPolarHBondContact CB-O 3.45Å; A112-E116 PolarHBondContact N-O 2.74Å; P113-E116 HydrophobicContact CG-CB 4.24Å; P113-E116 HydrophobicContact CG-CG 4.21Å; P113-E116 PolarHBondContact O-N 3.42Å; E116-M118 PolarHBondContact O-N 2.84Å
117P92.2Very high86.8Confident94 Ų9452.2 Ų52.261%0.6128%0.28SS*.EExtended strand (participates in β ladder)trans-67.5117.9179.827.3-32.7000110.5W137P117-W137 WeakPolarHBondContact O-CB 3.28Å
118M93.5Very high85.4Confident8 Ų855.7 Ų55.74%0.03930%0.295CS..EExtended strand (participates in β ladder)trans-88.9-34.7174.1172.9167.1-76.600111.7I13 V110 A112 E116 W137 Y195 R196 L199I13-M118 HydrophobicContact CD1-CE 4.06Å; V110-M118 PolarHBondContact O-N 2.94Å; A112-M118 HydrophobicContact CB-CB 4Å; A112-M118 HydrophobicContact CB-CE 3.67Å; A112-M118 HydrophobicContact CB-SD 3.83Å; A112-M118 WeakPolarHBondContact O-CE 3.43Å; E116-M118 PolarHBondContact O-N 2.84Å; M118-W137 PolarHBondContact O-N 3.32Å; M118-Y195 HydrophobicContact CE-CE2 4.07Å; M118-R196 HydrophobicContact CE-CB 4.09Å; M118-R196 HydrophobicContact CE-CG 3.67Å; M118-R196 HydrophobicContact CG-CB 4.16Å; M118-R196 HydrophobicContact SD-CB 3.91Å; M118-R196 HydrophobicContact SD-CG 4.19Å; M118-L199 HydrophobicContact CE-CD2 4.15Å; M118-L199 HydrophobicContact SD-CB 4.2Å; M118-L199 HydrophobicContact SD-CD2 3.52Å; M118-L199 VanDerWaalsContact SD-CD2 3.52Å; M118-L199 HydrophobicContact SD-CG 4.47Å
119G95.3Very high83.9Confident10 Ų1056.6 Ų56.610%0.10331%0.305CS..EExtended strand (participates in β ladder)trans162.4-166.6-179.800000112.5V110 K135V110-G119 PolarHBondContact N-O 3.06Å; V110-G119 PolarHBondContact O-N 2.81Å; G119-K135 VanDerWaalsContact CA-O 3.23Å; G119-K135 WeakPolarHBondContact CA-O 3.41Å
120S95Very high83.2Confident5 Ų553 Ų534%0.03529%0.29CS..EExtended strand (participates in β ladder)trans-147.2159.4179.578.40000113.4E107 M108 L134 K135E107-S120 VanDerWaalsContact OE1-CB 3.25Å; E107-S120 WeakPolarHBondContact OE1-CB 3.44Å; E107-S120 PolarHBondContact OE1-OG 3.42Å; M108-S120 CarbonylContact O-C 3.53Å; M108-S120 VanDerWaalsContact O-CA 3.27Å; M108-S120 WeakPolarHBondContact O-CA 3.46Å; M108-S120 WeakPolarHBondContact O-CB 3.43Å; S120-L134 WeakPolarHBondContact O-CA 3.43Å; S120-K135 PolarHBondContact N-O 3.19Å; S120-K135 VanDerWaalsContact N-O 3.07Å; S120-K135 PolarHBondContact O-N 3.26Å
121I94.1Very high82.8Confident0 Ų054.9 Ų54.90%030%0.301CS..EExtended strand (participates in β ladder)trans-118.9112.9175.6-61137.3000108.1E107 M108 V110 F132 Y133 L134 L200 C203 A204 F207E107-I121 WeakPolarHBondContact CA-O 3.26Å; M108-I121 HydrophobicContact CE-CB 4.46Å; M108-I121 HydrophobicContact CE-CD1 3.26Å; M108-I121 HydrophobicContact CE-CG1 4.46Å; M108-I121 PolarHBondContact N-O 3.21Å; M108-I121 PolarHBondContact O-N 2.88Å; V110-I121 HydrophobicContact CG2-CD1 4.12Å; I121-F132 HydrophobicContact CG2-CB 4.36Å; I121-F132 HydrophobicContact CG2-CD1 4.32Å; I121-Y133 CarbonylContact C-O 3.43Å; I121-Y133 WeakPolarHBondContact CA-O 3.32Å; I121-L134 HydrophobicContact CG1-CD1 4.18Å; I121-L134 HydrophobicContact CG1-CG 4.05Å; I121-L134 HydrophobicContact CG2-CD1 4.28Å; I121-L200 HydrophobicContact CD1-CD2 4.42Å; I121-L200 WeakPolarHBondContact CD1-O 3.16Å; I121-C203 HydrophobicContact CD1-CB 3.74Å; I121-A204 HydrophobicContact CD1-CB 4.07Å; I121-A204 HydrophobicContact CG1-CB 4.21Å; I121-A204 HydrophobicContact CG2-CB 4.16Å; I121-F207 HydrophobicContact CB-CD1 4.36Å; I121-F207 HydrophobicContact CG2-CD1 3.63Å; I121-F207 HydrophobicContact CG2-CE1 4.02Å
122V90.7Very high82.7Confident15 Ų1552.4 Ų52.49%0.09129%0.29CS..EExtended strand (participates in β ladder)trans-105.1124.8-176.6-174.80000109.7P105 E107 F132 Y133 K135P105-V122 HydrophobicContact CB-CG1 4.22Å; E107-V122 HydrophobicContact CB-CG2 4.15Å; E107-V122 HydrophobicContact CG-CG2 3.83Å; E107-V122 WeakPolarHBondContact OE1-CG2 3.38Å; V122-F132 CarbonylContact O-C 3.53Å; V122-F132 WeakPolarHBondContact O-CA 3.31Å; V122-Y133 PolarHBondContact N-O 2.74Å; V122-Y133 PolarHBondContact O-N 3.21Å; V122-K135 HydrophobicContact CG2-CD 4.15Å
123Q86.2Confident82.8Confident14 Ų1454.7 Ų54.77%0.06530%0.297CS..EExtended strand (participates in β ladder)trans-83.2126.3168.4-174.8-174.2-12.900110.3Y106 G129 F132 F207Y106-Q123 HydrophobicContact CD1-CB 4.03Å; Y106-Q123 PolarHBondContact O-N 2.95Å; Q123-G129 PolarHBondContact NE2-O 3.42Å; Q123-G129 VanDerWaalsContact NE2-O 3.14Å; Q123-F132 HydrophobicContact CB-CD1 3.78Å; Q123-F132 HydrophobicContact CB-CE1 3.86Å; Q123-F132 HydrophobicContact CG-CD1 4.05Å; Q123-F132 HydrophobicContact CG-CE1 3.84Å; Q123-F132 HydrophobicContact CG-CZ 4.38Å; Q123-F207 HydrophobicContact CB-CE1 4.38Å
124N81.4Confident83.1Confident63 Ų6352.2 Ų52.234%0.33728%0.281SS..EExtended strand (participates in β ladder)trans-87.4127173.1-168.6-6.2000111G126 T131 Y133N124-G126 VanDerWaalsContact C-N 3.26Å; N124-G126 PolarHBondContact O-N 2.88Å; N124-G126 VanDerWaalsContact O-N 3.11Å; N124-T131 PolarHBondContact N-O 2.85Å; N124-Y133 HydrophobicContact CB-CD2 4.2Å; N124-Y133 HydrophobicContact CB-CE2 3.58Å; N124-Y133 WeakPolarHBondContact ND2-CE2 3.35Å; N124-Y133 PolarHBondContact ND2-OH 3.34Å; N124-Y133 VanDerWaalsContact ND2-OH 3.08Å
125Y63.5Low83.3Confident96 Ų9651.1 Ų51.138%0.37627%0.271SS..  trans-85.167.2172.1-70.6-84.7000110.6
126G63.2Low83.5Confident43 Ų4349 Ų4944%0.44325%0.246SC..  trans-78.4171.5159.500000111N124 F128 G129N124-G126 VanDerWaalsContact C-N 3.26Å; N124-G126 PolarHBondContact O-N 2.88Å; N124-G126 VanDerWaalsContact O-N 3.11Å; G126-F128 PolarHBondContact O-N 3.3Å; G126-G129 PolarHBondContact O-N 3.09Å
127R50.5Low83.5Confident233 Ų23347.9 Ų47.988%0.87924%0.237SC*.THydrogen-bonded Turntrans-49.5-19.9178.6-158.5177.9-147.71586114.4
128F57.6Low83.4Confident106 Ų10648.3 Ų48.347%0.46523%0.234SC..THydrogen-bonded Turntrans-124.36.9-176.1-52.9-62.1000114.5G126 H130 W149G126-F128 PolarHBondContact O-N 3.3Å; F128-H130 PolarHBondContact O-CD2 3.38Å; F128-H130 PolarHBondContact O-N 2.83Å; F128-H130 PolarHBondContact O-NE2 2.79Å; F128-W149 AromaticContact CD1-CD1 3.46Å; F128-W149 VanDerWaalsContact CD1-CD1 3.46Å; F128-W149 AromaticContact CD1-NE1 3.03Å; F128-W149 AromaticContact CD2-CD1 3.87Å; F128-W149 AromaticContact CD2-NE1 3.38Å; F128-W149 AromaticContact CE1-CD1 3.88Å; F128-W149 AromaticContact CE1-CE2 3.9Å; F128-W149 HydrophobicContact CE1-CZ2 4.23Å; F128-W149 AromaticContact CE1-NE1 2.97Å; F128-W149 AromaticContact CE2-CE2 3.68Å; F128-W149 AromaticContact CE2-CZ2 3.73Å; F128-W149 HydrophobicContact CE2-CZ2 3.73Å; F128-W149 AromaticContact CE2-NE1 3.3Å; F128-W149 VanDerWaalsContact CE2-NE1 3.3Å; F128-W149 AromaticContact CG-CD1 3.46Å; F128-W149 VanDerWaalsContact CG-CD1 3.46Å; F128-W149 AromaticContact CG-NE1 3.25Å; F128-W149 AromaticContact CZ-CE2 3.6Å; F128-W149 AromaticContact CZ-CZ2 3.56Å; F128-W149 HydrophobicContact CZ-CZ2 3.56Å; F128-W149 AromaticContact CZ-NE1 3.09Å
129G61.4Low83.4Confident20 Ų2052.9 Ų52.921%0.20626%0.258CS..  trans52.97.1165.100000119.6Q123 G126 K211Q123-G129 PolarHBondContact NE2-O 3.42Å; Q123-G129 VanDerWaalsContact NE2-O 3.14Å; G126-G129 PolarHBondContact O-N 3.09Å; G129-K211 PolarHBondContact O-NZ 3.31Å
130H78.1Confident83.4Confident49 Ų4956.5 Ų56.523%0.22728%0.276CS..  trans-107.319-172.4-63.4-60.1000112.9F128 G147 P148F128-H130 PolarHBondContact O-CD2 3.38Å; F128-H130 PolarHBondContact O-N 2.83Å; F128-H130 PolarHBondContact O-NE2 2.79Å; H130-G147 PolarHBondContact O-N 3.38Å; H130-P148 PolarHBondContact CD2-O 2.82Å
131T88.1Confident83.4Confident41 Ų4158.8 Ų58.825%0.25229%0.287SS..EExtended strand (participates in β ladder)trans-111.6134.2175.4-52.80000110.5N124 Y133 I145 K146N124-T131 PolarHBondContact N-O 2.85Å; T131-Y133 HydrophobicContact CG2-CE1 4.02Å; T131-I145 CarbonylContact C-O 3.52Å; T131-I145 VanDerWaalsContact CA-O 3.28Å; T131-I145 WeakPolarHBondContact CA-O 3.45Å; T131-K146 HydrophobicContact CG2-CG 4.28Å
132F92.2Very high83.4Confident1 Ų161.7 Ų61.70%0.00430%0.302CS..EExtended strand (participates in β ladder)trans-128.7148.9173.3-52.8-107.3000109.6I121 V122 Q123 D144 I145 F160 F207 L208 K211I121-F132 HydrophobicContact CG2-CB 4.36Å; I121-F132 HydrophobicContact CG2-CD1 4.32Å; V122-F132 CarbonylContact O-C 3.53Å; V122-F132 WeakPolarHBondContact O-CA 3.31Å; Q123-F132 HydrophobicContact CB-CD1 3.78Å; Q123-F132 HydrophobicContact CB-CE1 3.86Å; Q123-F132 HydrophobicContact CG-CD1 4.05Å; Q123-F132 HydrophobicContact CG-CE1 3.84Å; Q123-F132 HydrophobicContact CG-CZ 4.38Å; F132-D144 CarbonylContact O-C 3.53Å; F132-D144 WeakPolarHBondContact O-CA 3.21Å; F132-I145 HydrophobicContact CB-CB 4.19Å; F132-I145 HydrophobicContact CD2-CB 4.44Å; F132-I145 HydrophobicContact CD2-CG2 4.48Å; F132-I145 PolarHBondContact N-O 3.35Å; F132-I145 PolarHBondContact O-N 3.34Å; F132-F160 HydrophobicContact CE2-CE1 4.31Å; F132-F207 AromaticContact CD1-CD1 3.94Å; F132-F207 HydrophobicContact CD1-CD1 3.94Å; F132-F207 AromaticContact CD1-CE1 3.86Å; F132-F207 HydrophobicContact CD1-CE1 3.86Å; F132-F207 AromaticContact CE1-CD1 3.79Å; F132-F207 HydrophobicContact CE1-CD1 3.79Å; F132-F207 AromaticContact CE1-CE1 3.77Å; F132-F207 HydrophobicContact CE1-CE1 3.77Å; F132-L208 HydrophobicContact CD2-CD2 3.99Å; F132-L208 HydrophobicContact CE1-CD2 4.14Å; F132-L208 HydrophobicContact CE2-CD2 3.19Å; F132-L208 HydrophobicContact CZ-CD2 3.23Å; F132-K211 HydrophobicContact CZ-CD 4.37Å
133Y94Very high83.7Confident55 Ų5561.1 Ų61.122%0.21630%0.299CS..EExtended strand (participates in β ladder)trans-114.6133.3174.9-59.5-58.4000108.6I121 V122 N124 T131 I141 L143 D144I121-Y133 CarbonylContact C-O 3.43Å; I121-Y133 WeakPolarHBondContact CA-O 3.32Å; V122-Y133 PolarHBondContact N-O 2.74Å; V122-Y133 PolarHBondContact O-N 3.21Å; N124-Y133 HydrophobicContact CB-CD2 4.2Å; N124-Y133 HydrophobicContact CB-CE2 3.58Å; N124-Y133 WeakPolarHBondContact ND2-CE2 3.35Å; N124-Y133 PolarHBondContact ND2-OH 3.34Å; N124-Y133 VanDerWaalsContact ND2-OH 3.08Å; T131-Y133 HydrophobicContact CG2-CE1 4.02Å; Y133-I141 HydrophobicContact CD1-CD1 4.47Å; Y133-I141 HydrophobicContact CD1-CG2 3.89Å; Y133-I141 HydrophobicContact CD2-CD1 4.47Å; Y133-I141 HydrophobicContact CG-CD1 4.19Å; Y133-I141 HydrophobicContact CG-CG2 4.16Å; Y133-L143 WeakPolarHBondContact CA-O 3.17Å; Y133-D144 HydrophobicContact CD1-CB 4.46Å; Y133-D144 WeakPolarHBondContact CD1-OD1 3.44Å; Y133-D144 WeakPolarHBondContact CE1-OD1 3.2Å
134L96Very high84.1Confident0 Ų061 Ų610%030%0.298CS..EExtended strand (participates in β ladder)trans-97.9123.2168.5-83.660.4000107.3S120 I121 D142 L143 I145 L200 L201 A204S120-L134 WeakPolarHBondContact O-CA 3.43Å; I121-L134 HydrophobicContact CG1-CD1 4.18Å; I121-L134 HydrophobicContact CG1-CG 4.05Å; I121-L134 HydrophobicContact CG2-CD1 4.28Å; L134-D142 PolarHBondContact O-N 2.86Å; L134-L143 HydrophobicContact CB-CB 4.13Å; L134-L143 HydrophobicContact CD2-CB 4.43Å; L134-L143 HydrophobicContact CD2-CD1 4.06Å; L134-L143 PolarHBondContact N-O 3.19Å; L134-L143 PolarHBondContact O-N 2.83Å; L134-I145 HydrophobicContact CD1-CD1 3.51Å; L134-I145 HydrophobicContact CD1-CG1 3.9Å; L134-L200 HydrophobicContact CD2-CB 3.68Å; L134-L200 HydrophobicContact CG-CB 4.15Å; L134-L201 HydrophobicContact CD2-CD2 3.59Å; L134-L201 HydrophobicContact CD2-CG 3.76Å; L134-A204 HydrophobicContact CD1-CB 4.32Å
135K95.3Very high84.7Confident43 Ų4358 Ų5819%0.18728%0.282CS..EExtended strand (participates in β ladder)trans-103.3143.7174.6-64.7-178.6178.5173.80111.4E107 G119 S120 V122 D139 N140 I141 L200E107-K135 IonicContact OE1-NZ 3.42Å; G119-K135 VanDerWaalsContact CA-O 3.23Å; G119-K135 WeakPolarHBondContact CA-O 3.41Å; S120-K135 PolarHBondContact N-O 3.19Å; S120-K135 VanDerWaalsContact N-O 3.07Å; S120-K135 PolarHBondContact O-N 3.26Å; V122-K135 HydrophobicContact CG2-CD 4.15Å; K135-D139 HydrophobicContact CD-CB 4.49Å; K135-D139 WeakPolarHBondContact CD-OD1 3.18Å; K135-D139 IonicContact NZ-OD1 3.2Å; K135-D139 PolarHBondContact NZ-OD1 2.05Å; K135-N140 CarbonylContact C-O 3.52Å; K135-N140 WeakPolarHBondContact CA-O 3.49Å; K135-I141 HydrophobicContact CG-CG1 4.09Å; K135-L200 WeakPolarHBondContact O-CD1 3.48Å
136D93.9Very high86.1Confident13 Ų1356.7 Ų56.77%0.0728%0.279CS..  trans-74-175.6169.774.82.3000112.1N138 D139 N140 M197D136-N138 PolarHBondContact O-N 3.13Å; D136-N138 VanDerWaalsContact OD1-C 3.24Å; D136-N138 VanDerWaalsContact OD1-CA 3.29Å; D136-N138 WeakPolarHBondContact OD1-CA 3.41Å; D136-N138 WeakPolarHBondContact OD1-CB 3.05Å; D136-N138 PolarHBondContact OD1-N 2.85Å; D136-D139 PolarHBondContact O-N 3.3Å; D136-D139 PolarHBondContact OD1-N 3.23Å; D136-N140 PolarHBondContact N-O 3.49Å; D136-N140 WeakPolarHBondContact OD1-CB 3.38Å; D136-N140 PolarHBondContact OD1-N 3.04Å; D136-N140 PolarHBondContact OD2-ND2 2.65Å; D136-N140 VanDerWaalsContact OD2-ND2 3.08Å; D136-M197 HydrophobicContact CB-CE 3.87Å
137W90.6Very high87.3Confident97 Ų9755.5 Ų55.537%0.36727%0.267SS..THydrogen-bonded Turntrans-69.5-12.417859.191.3000113.8P117 M118P117-W137 WeakPolarHBondContact O-CB 3.28Å; M118-W137 PolarHBondContact O-N 3.32Å
138N91.6Very high88.8Confident102 Ų10246.2 Ų46.255%0.54524%0.236SC..THydrogen-bonded Turntrans-102.213176.8-69.1-35000112.2D136 N140D136-N138 PolarHBondContact O-N 3.13Å; D136-N138 VanDerWaalsContact OD1-C 3.24Å; D136-N138 VanDerWaalsContact OD1-CA 3.29Å; D136-N138 WeakPolarHBondContact OD1-CA 3.41Å; D136-N138 WeakPolarHBondContact OD1-CB 3.05Å; D136-N138 PolarHBondContact OD1-N 2.85Å; N138-N140 WeakPolarHBondContact CB-ND2 3.34Å; N138-N140 PolarHBondContact O-N 3.27Å
139D92.2Very high89.3Confident104 Ų10449.6 Ų49.656%0.55625%0.246SC*.SBendtrans64.713.4-176-90.4-61.9000115.4K135 D136K135-D139 HydrophobicContact CD-CB 4.49Å; K135-D139 WeakPolarHBondContact CD-OD1 3.18Å; K135-D139 IonicContact NZ-OD1 3.2Å; K135-D139 PolarHBondContact NZ-OD1 2.05Å; D136-D139 PolarHBondContact O-N 3.3Å; D136-D139 PolarHBondContact OD1-N 3.23Å
140N95Very high89.3Confident87 Ų8755.7 Ų55.747%0.46527%0.267SS..  trans-78.8139.5174.6-56.6-56.6000110.7K135 D136 N138 D142K135-N140 CarbonylContact C-O 3.52Å; K135-N140 WeakPolarHBondContact CA-O 3.49Å; D136-N140 PolarHBondContact N-O 3.49Å; D136-N140 WeakPolarHBondContact OD1-CB 3.38Å; D136-N140 PolarHBondContact OD1-N 3.04Å; D136-N140 PolarHBondContact OD2-ND2 2.65Å; D136-N140 VanDerWaalsContact OD2-ND2 3.08Å; N138-N140 WeakPolarHBondContact CB-ND2 3.34Å; N138-N140 PolarHBondContact O-N 3.27Å; N140-D142 PolarHBondContact O-N 2.8Å
141I94.8Very high88.6Confident53 Ų5355.9 Ų55.927%0.27227%0.274SS..EExtended strand (participates in β ladder)trans-82.4114175.6-55.6172.4000109.4Y133 K135 H165Y133-I141 HydrophobicContact CD1-CD1 4.47Å; Y133-I141 HydrophobicContact CD1-CG2 3.89Å; Y133-I141 HydrophobicContact CD2-CD1 4.47Å; Y133-I141 HydrophobicContact CG-CD1 4.19Å; Y133-I141 HydrophobicContact CG-CG2 4.16Å; K135-I141 HydrophobicContact CG-CG1 4.09Å; I141-H165 HydrophobicContact CG2-CB 4.09Å; I141-H165 VanDerWaalsContact CG2-ND1 3.32Å; I141-H165 WeakPolarHBondContact CG2-ND1 3.26Å; I141-H165 WeakPolarHBondContact O-CB 3.44Å
142D95.2Very high86.7Confident61 Ų6163 Ų6333%0.32630%0.298SS..EExtended strand (participates in β ladder)trans-98.6-39.6-179.6-78.9-11.5000112.5L134 N140 H165 M197L134-D142 PolarHBondContact O-N 2.86Å; N140-D142 PolarHBondContact O-N 2.8Å; D142-H165 WeakPolarHBondContact O-CB 3.49Å; D142-H165 PolarHBondContact O-N 2.82Å; D142-M197 HydrophobicContact CB-CE 4.32Å; D142-M197 HydrophobicContact CB-SD 3.96Å; D142-M197 VanDerWaalsContact OD2-CE 3.3Å; D142-M197 WeakPolarHBondContact OD2-CE 3.4Å
143L96.9Very high84.9Confident3 Ų364.9 Ų64.92%0.01631%0.309CS..EExtended strand (participates in β ladder)trans-131.6145.4-176.8-54.7174.5000112.6Y133 L134 I162 Y163 I171 L193 M197 L201Y133-L143 WeakPolarHBondContact CA-O 3.17Å; L134-L143 HydrophobicContact CB-CB 4.13Å; L134-L143 HydrophobicContact CD2-CB 4.43Å; L134-L143 HydrophobicContact CD2-CD1 4.06Å; L134-L143 PolarHBondContact N-O 3.19Å; L134-L143 PolarHBondContact O-N 2.83Å; L143-I162 HydrophobicContact CD1-CG2 4.3Å; L143-Y163 CarbonylContact C-O 3.52Å; L143-Y163 VanDerWaalsContact CA-O 3.25Å; L143-Y163 WeakPolarHBondContact CA-O 3.25Å; L143-I171 HydrophobicContact CD2-CD1 3.68Å; L143-L193 HydrophobicContact CD1-CD2 4.48Å; L143-M197 HydrophobicContact CD1-CB 4.1Å; L143-M197 HydrophobicContact CD1-CG 4.48Å; L143-M197 HydrophobicContact CD1-SD 4.33Å; L143-L201 HydrophobicContact CD1-CD1 4.08Å; L143-L201 HydrophobicContact CD1-CD2 4.26Å; L143-L201 HydrophobicContact CD1-CG 4.18Å
144D95.1Very high83Confident10 Ų1068.2 Ų68.25%0.05334%0.339CS..EExtended strand (participates in β ladder)trans-107.9134.6168.3-56.2-14.4000110.2F132 Y133 K146 I162 Y163 H165F132-D144 CarbonylContact O-C 3.53Å; F132-D144 WeakPolarHBondContact O-CA 3.21Å; Y133-D144 HydrophobicContact CD1-CB 4.46Å; Y133-D144 WeakPolarHBondContact CD1-OD1 3.44Å; Y133-D144 WeakPolarHBondContact CE1-OD1 3.2Å; D144-K146 WeakPolarHBondContact OD2-CE 3.47Å; D144-K146 IonicContact OD2-NZ 3.35Å; D144-K146 PolarHBondContact OD2-NZ 3.43Å; D144-I162 CarbonylContact O-C 3.56Å; D144-I162 WeakPolarHBondContact O-CA 3.28Å; D144-Y163 PolarHBondContact N-O 2.9Å; D144-Y163 PolarHBondContact O-N 3.49Å; D144-H165 IonicContact OD1-CE1 3.8Å; D144-H165 IonicContact OD1-CG 3.23Å; D144-H165 IonicContact OD1-ND1 3.57Å; D144-H165 PolarHBondContact OD1-ND1 3.26Å; D144-H165 IonicContact OD2-ND1 2.81Å
145I94.4Very high81.3Confident0 Ų072.9 Ų72.90%037%0.371CS..EExtended strand (participates in β ladder)trans-107.2121166.6-56.2175.2000108.1T131 F132 L134 F160 K161 I162 I174 L201 A204T131-I145 CarbonylContact C-O 3.52Å; T131-I145 VanDerWaalsContact CA-O 3.28Å; T131-I145 WeakPolarHBondContact CA-O 3.45Å; F132-I145 HydrophobicContact CB-CB 4.19Å; F132-I145 HydrophobicContact CD2-CB 4.44Å; F132-I145 HydrophobicContact CD2-CG2 4.48Å; F132-I145 PolarHBondContact N-O 3.35Å; F132-I145 PolarHBondContact O-N 3.34Å; L134-I145 HydrophobicContact CD1-CD1 3.51Å; L134-I145 HydrophobicContact CD1-CG1 3.9Å; I145-F160 HydrophobicContact CG2-CB 3.69Å; I145-F160 HydrophobicContact CG2-CD1 4.07Å; I145-F160 HydrophobicContact CG2-CG 4.29Å; I145-K161 WeakPolarHBondContact CA-O 3.39Å; I145-I162 HydrophobicContact CG1-CG1 4.49Å; I145-I174 HydrophobicContact CD1-CD1 3.92Å; I145-L201 HydrophobicContact CD1-CD2 3.99Å; I145-L201 HydrophobicContact CG1-CD2 4.26Å; I145-A204 HydrophobicContact CD1-CB 3.56Å
146K91.7Very high80Confident70 Ų7078.8 Ų78.830%0.30440%0.397SS..EExtended strand (participates in β ladder)trans-118.7113.8180-59.2177-175.4165.20109.8T131 D144 F160 K161 Y163T131-K146 HydrophobicContact CG2-CG 4.28Å; D144-K146 WeakPolarHBondContact OD2-CE 3.47Å; D144-K146 IonicContact OD2-NZ 3.35Å; D144-K146 PolarHBondContact OD2-NZ 3.43Å; K146-F160 CarbonylContact O-C 3.48Å; K146-F160 WeakPolarHBondContact O-CA 3.36Å; K146-K161 PolarHBondContact N-O 3.11Å; K146-K161 PolarHBondContact O-N 3.27Å; K146-Y163 HydrophobicContact CB-CD2 4.45Å; K146-Y163 HydrophobicContact CB-CE2 4.01Å; K146-Y163 HydrophobicContact CD-CD2 3.93Å; K146-Y163 HydrophobicContact CD-CE2 3.84Å; K146-Y163 HydrophobicContact CG-CD2 4.15Å; K146-Y163 HydrophobicContact CG-CE2 4.12Å
147G88.1Confident79.5Confident18 Ų1881.3 Ų81.319%0.18641%0.41CS..  trans-80.3173174.900000113.2H130H130-G147 PolarHBondContact O-N 3.38Å
148P82Confident79.3Confident38 Ų3877.6 Ų77.625%0.24740%0.398CS..  trans-68150.5177.329.5-30.9000110.3H130 F150 L158 I159H130-P148 PolarHBondContact CD2-O 2.82Å; P148-F150 VanDerWaalsContact C-N 3.28Å; P148-F150 PolarHBondContact O-N 3.09Å; P148-L158 HydrophobicContact CG-CD2 3.75Å; P148-I159 WeakPolarHBondContact CD-O 3.18Å
149W67.8Low79.2Confident177 Ų17776.5 Ų76.567%0.6739%0.391SS*.SBendtrans-70.3-26.8179.8-167.82.6000112.4F128F128-W149 AromaticContact CD1-CD1 3.46Å; F128-W149 VanDerWaalsContact CD1-CD1 3.46Å; F128-W149 AromaticContact CD1-NE1 3.03Å; F128-W149 AromaticContact CD2-CD1 3.87Å; F128-W149 AromaticContact CD2-NE1 3.38Å; F128-W149 AromaticContact CE1-CD1 3.88Å; F128-W149 AromaticContact CE1-CE2 3.9Å; F128-W149 HydrophobicContact CE1-CZ2 4.23Å; F128-W149 AromaticContact CE1-NE1 2.97Å; F128-W149 AromaticContact CE2-CE2 3.68Å; F128-W149 AromaticContact CE2-CZ2 3.73Å; F128-W149 HydrophobicContact CE2-CZ2 3.73Å; F128-W149 AromaticContact CE2-NE1 3.3Å; F128-W149 VanDerWaalsContact CE2-NE1 3.3Å; F128-W149 AromaticContact CG-CD1 3.46Å; F128-W149 VanDerWaalsContact CG-CD1 3.46Å; F128-W149 AromaticContact CG-NE1 3.25Å; F128-W149 AromaticContact CZ-CE2 3.6Å; F128-W149 AromaticContact CZ-CZ2 3.56Å; F128-W149 HydrophobicContact CZ-CZ2 3.56Å; F128-W149 AromaticContact CZ-NE1 3.09Å
150F63.1Low79.3Confident147 Ų14772.2 Ų72.265%0.64537%0.367SS*.  trans-130.5127.7177.8-115.5-86.1000110.4P148 Y152P148-F150 VanDerWaalsContact C-N 3.28Å; P148-F150 PolarHBondContact O-N 3.09Å; F150-Y152 AromaticContact CD1-CD2 3.43Å; F150-Y152 HydrophobicContact CD1-CD2 3.43Å; F150-Y152 VanDerWaalsContact CD1-CD2 3.43Å; F150-Y152 AromaticContact CD1-CE2 3.37Å; F150-Y152 HydrophobicContact CD1-CE2 3.37Å; F150-Y152 AromaticContact CE1-CD2 3.78Å; F150-Y152 HydrophobicContact CE1-CD2 3.78Å; F150-Y152 AromaticContact CE1-CE2 3.18Å; F150-Y152 HydrophobicContact CE1-CE2 3.18Å; F150-Y152 AromaticContact CE1-CZ 3.9Å; F150-Y152 HydrophobicContact CZ-CE2 4.31Å
151S62.2Low79.3Confident54 Ų5473 Ų7338%0.37837%0.366SS..  trans-114.373.6175.651.30000110.1
152Y49.2Very low79.3Confident190 Ų19070.4 Ų70.475%0.74535%0.354SS*.  trans-84.4107.4161.2-84.1-72.8000107.8F150F150-Y152 AromaticContact CD1-CD2 3.43Å; F150-Y152 HydrophobicContact CD1-CD2 3.43Å; F150-Y152 VanDerWaalsContact CD1-CD2 3.43Å; F150-Y152 AromaticContact CD1-CE2 3.37Å; F150-Y152 HydrophobicContact CD1-CE2 3.37Å; F150-Y152 AromaticContact CE1-CD2 3.78Å; F150-Y152 HydrophobicContact CE1-CD2 3.78Å; F150-Y152 AromaticContact CE1-CE2 3.18Å; F150-Y152 HydrophobicContact CE1-CE2 3.18Å; F150-Y152 AromaticContact CE1-CZ 3.9Å; F150-Y152 HydrophobicContact CZ-CE2 4.31Å
153T53.7Low79.4Confident40 Ų4069.1 Ų69.125%0.24534%0.344CS..  trans-141.589.3-164.548.50000111.2L158 R178T153-L158 HydrophobicContact CG2-CD1 4.25Å; T153-L158 HydrophobicContact CG2-CD2 3.51Å; T153-L158 HydrophobicContact CG2-CG 3.7Å; T153-R178 VanDerWaalsContact CB-CZ 3.49Å; T153-R178 PolarHBondContact OG1-NH1 2.8Å; T153-R178 PolarHBondContact OG1-NH2 3.38Å
154C53.9Low79.3Confident125 Ų12569.6 Ų69.685%0.84535%0.349SS*.SBendtrans-109.4-22146.3-171.70000110.7
155C59.8Low79.3Confident99 Ų9973.2 Ų73.267%0.66937%0.365SS*.SBendtrans-132.23.2-163.5-49.80000116.8
156F69.9Low79.2Confident167 Ų16776.4 Ų76.473%0.73240%0.398SS*.SBendtrans-133.8140.3-174.7-61.8-73.5000112.8L158F156-L158 PolarHBondContact O-N 3.08Å
157D82.1Confident79.3Confident65 Ų6576.8 Ų76.835%0.34840%0.401SS..  trans-59.6127.4172.7-73.2-11.6000109.7I175 C176 R177D157-I175 HydrophobicContact CB-CG2 3.84Å; D157-C176 WeakPolarHBondContact CA-O 3.5Å; D157-R177 WeakPolarHBondContact OD1-CB 3.31Å; D157-R177 WeakPolarHBondContact OD1-CG 3.42Å; D157-R177 IonicContact OD1-CZ 3.96Å; D157-R177 IonicContact OD1-NE 3.09Å; D157-R177 PolarHBondContact OD1-NE 3.08Å; D157-R177 VanDerWaalsContact OD1-NE 3.09Å; D157-R177 IonicContact OD1-NH2 3.9Å; D157-R177 IonicContact OD2-CZ 3.67Å; D157-R177 IonicContact OD2-NE 3.52Å; D157-R177 IonicContact OD2-NH2 2.93Å; D157-R177 PolarHBondContact OD2-NH2 2.95Å
158L87Confident79.4Confident20 Ų2083 Ų8311%0.10543%0.43CS..EExtended strand (participates in β ladder)trans-81.4120.7172.9-79.7-179.1000109.9P148 T153 F156 F160 I175 C176P148-L158 HydrophobicContact CG-CD2 3.75Å; T153-L158 HydrophobicContact CG2-CD1 4.25Å; T153-L158 HydrophobicContact CG2-CD2 3.51Å; T153-L158 HydrophobicContact CG2-CG 3.7Å; F156-L158 PolarHBondContact O-N 3.08Å; L158-F160 HydrophobicContact CB-CE2 4.02Å; L158-F160 HydrophobicContact CD1-CE2 4.39Å; L158-I175 WeakPolarHBondContact O-CA 3.46Å; L158-C176 HydrophobicContact CB-CB 4.01Å; L158-C176 PolarHBondContact N-O 2.86Å; L158-C176 PolarHBondContact O-N 3.38Å
159I90.1Very high80Confident79 Ų7991.3 Ų91.341%0.40546%0.456SS..EExtended strand (participates in β ladder)trans-108.4117.1-178.7-54.5175.2000110.1P148 R173P148-I159 WeakPolarHBondContact CD-O 3.18Å; I159-R173 HydrophobicContact CG2-CB 4.33Å
160F92.8Very high81.3Confident13 Ų1385.4 Ų85.46%0.05744%0.442CS..EExtended strand (participates in β ladder)trans-101.1127.9169.5-63.2-104.9000108.8F132 I145 K146 L158 R173 I174 L208F132-F160 HydrophobicContact CE2-CE1 4.31Å; I145-F160 HydrophobicContact CG2-CB 3.69Å; I145-F160 HydrophobicContact CG2-CD1 4.07Å; I145-F160 HydrophobicContact CG2-CG 4.29Å; K146-F160 CarbonylContact O-C 3.48Å; K146-F160 WeakPolarHBondContact O-CA 3.36Å; L158-F160 HydrophobicContact CB-CE2 4.02Å; L158-F160 HydrophobicContact CD1-CE2 4.39Å; F160-R173 CarbonylContact O-C 3.49Å; F160-R173 WeakPolarHBondContact O-CA 3.25Å; F160-R173 VanDerWaalsContact O-CB 3.3Å; F160-R173 WeakPolarHBondContact O-CB 3.32Å; F160-I174 HydrophobicContact CB-CB 4.21Å; F160-I174 PolarHBondContact N-O 3.46Å; F160-I174 PolarHBondContact O-N 3.45Å; F160-L208 HydrophobicContact CD1-CD1 4.15Å; F160-L208 HydrophobicContact CD1-CD2 4.01Å; F160-L208 HydrophobicContact CD2-CD1 3.79Å; F160-L208 HydrophobicContact CE1-CD1 4.27Å; F160-L208 HydrophobicContact CE1-CD2 3.67Å; F160-L208 HydrophobicContact CE2-CD1 3.91Å; F160-L208 HydrophobicContact CG-CD1 3.93Å; F160-L208 HydrophobicContact CZ-CD1 4.16Å; F160-L208 HydrophobicContact CZ-CD2 3.97Å
161K94.7Very high82.9Confident103 Ų10380.9 Ų80.945%0.44842%0.424SS..EExtended strand (participates in β ladder)trans-93.6139.3178.4-69.5179.8-177.6177.80110.3I145 K146 Y163I145-K161 WeakPolarHBondContact CA-O 3.39Å; K146-K161 PolarHBondContact N-O 3.11Å; K146-K161 PolarHBondContact O-N 3.27Å; K161-Y163 HydrophobicContact CB-CD2 4.33Å; K161-Y163 HydrophobicContact CB-CE2 3.41Å; K161-Y163 VanDerWaalsContact CB-CE2 3.41Å; K161-Y163 VanDerWaalsContact CD-OH 3.3Å; K161-Y163 WeakPolarHBondContact CD-OH 3.49Å
162I96.5Very high84.6Confident0 Ų078.8 Ų78.80%041%0.411CS..EExtended strand (participates in β ladder)trans-101.7132.7178.5-55165.3000108.4L143 D144 I145 S170 I171 G172 I174 L201L143-I162 HydrophobicContact CD1-CG2 4.3Å; D144-I162 CarbonylContact O-C 3.56Å; D144-I162 WeakPolarHBondContact O-CA 3.28Å; I145-I162 HydrophobicContact CG1-CG1 4.49Å; I162-S170 CarbonylContact O-C 3.42Å; I162-S170 WeakPolarHBondContact O-CA 3.43Å; I162-S170 WeakPolarHBondContact O-CB 3.36Å; I162-I171 HydrophobicContact CB-CG1 4.35Å; I162-I171 HydrophobicContact CG2-CD1 4.19Å; I162-I171 HydrophobicContact CG2-CG1 3.93Å; I162-I171 PolarHBondContact O-N 2.77Å; I162-G172 PolarHBondContact N-O 3.47Å; I162-I174 HydrophobicContact CD1-CG1 4.18Å; I162-I174 HydrophobicContact CG1-CG1 4.49Å; I162-L201 HydrophobicContact CD1-CD1 3.93Å; I162-L201 HydrophobicContact CD1-CD2 3.63Å; I162-L201 HydrophobicContact CD1-CG 4.36Å; I162-L201 HydrophobicContact CG1-CD2 3.99Å; I162-L201 HydrophobicContact CG2-CD1 4.47Å; I162-L201 HydrophobicContact CG2-CD2 4Å
163Y96.1Very high86.8Confident33 Ų3375 Ų7513%0.12940%0.396CS..EExtended strand (participates in β ladder)trans-127146.6178.6-60.1-97.8000109.4L143 D144 K146 K161 H167 N168 R169L143-Y163 CarbonylContact C-O 3.52Å; L143-Y163 VanDerWaalsContact CA-O 3.25Å; L143-Y163 WeakPolarHBondContact CA-O 3.25Å; D144-Y163 PolarHBondContact N-O 2.9Å; D144-Y163 PolarHBondContact O-N 3.49Å; K146-Y163 HydrophobicContact CB-CD2 4.45Å; K146-Y163 HydrophobicContact CB-CE2 4.01Å; K146-Y163 HydrophobicContact CD-CD2 3.93Å; K146-Y163 HydrophobicContact CD-CE2 3.84Å; K146-Y163 HydrophobicContact CG-CD2 4.15Å; K146-Y163 HydrophobicContact CG-CE2 4.12Å; K161-Y163 HydrophobicContact CB-CD2 4.33Å; K161-Y163 HydrophobicContact CB-CE2 3.41Å; K161-Y163 VanDerWaalsContact CB-CE2 3.41Å; K161-Y163 VanDerWaalsContact CD-OH 3.3Å; K161-Y163 WeakPolarHBondContact CD-OH 3.49Å; Y163-H167 WeakPolarHBondContact CD1-O 3.29Å; Y163-N168 WeakPolarHBondContact CE1-O 3.49Å; Y163-R169 VanDerWaalsContact CD1-C 3.47Å; Y163-R169 WeakPolarHBondContact CD1-O 3.4Å
164A95.6Very high88.8Confident14 Ų1473.1 Ų73.112%0.11638%0.384CS..EExtended strand (participates in β ladder)trans-64.5141.115800000108.9G166 H167A164-G166 PolarHBondContact O-N 3.39Å; A164-H167 HydrophobicContact CB-CB 4.19Å; A164-H167 WeakPolarHBondContact O-CB 3.37Å; A164-H167 PolarHBondContact O-N 2.86Å
165H94.4Very high90.7Very high85 Ų8568.4 Ų68.439%0.39435%0.35SS..THydrogen-bonded Turntrans-57.9134.6-176.6-172.363.1000111.3I141 D142 D144 H167I141-H165 HydrophobicContact CG2-CB 4.09Å; I141-H165 VanDerWaalsContact CG2-ND1 3.32Å; I141-H165 WeakPolarHBondContact CG2-ND1 3.26Å; I141-H165 WeakPolarHBondContact O-CB 3.44Å; D142-H165 WeakPolarHBondContact O-CB 3.49Å; D142-H165 PolarHBondContact O-N 2.82Å; D144-H165 IonicContact OD1-CE1 3.8Å; D144-H165 IonicContact OD1-CG 3.23Å; D144-H165 IonicContact OD1-ND1 3.57Å; D144-H165 PolarHBondContact OD1-ND1 3.26Å; D144-H165 IonicContact OD2-ND1 2.81Å; H165-H167 PolarHBondContact O-CD2 3.32Å; H165-H167 PolarHBondContact O-N 3Å
166G92.7Very high92.1Very high67 Ų6764.1 Ų64.169%0.69132%0.321SS*.THydrogen-bonded Turntrans75.2-3.4-175.500000115.5A164A164-G166 PolarHBondContact O-N 3.39Å
167H93.1Very high92.8Very high79 Ų7961.9 Ų61.937%0.36631%0.308SS..  trans-102.6149.7177.5-64.8-85000112.8W4 Y163 A164 H165W4-H167 AromaticContact CH2-CE1 3.22Å; W4-H167 WeakPolarHBondContact CH2-CE1 3.07Å; W4-H167 AromaticContact CH2-ND1 3.93Å; W4-H167 AromaticContact CH2-NE2 3.67Å; W4-H167 AromaticContact CZ3-CE1 3.4Å; W4-H167 VanDerWaalsContact CZ3-CE1 3.4Å; W4-H167 WeakPolarHBondContact CZ3-CE1 3.46Å; W4-H167 AromaticContact CZ3-NE2 3.31Å; W4-H167 VanDerWaalsContact CZ3-NE2 3.31Å; W4-H167 WeakPolarHBondContact CZ3-NE2 3.08Å; Y163-H167 WeakPolarHBondContact CD1-O 3.29Å; A164-H167 HydrophobicContact CB-CB 4.19Å; A164-H167 WeakPolarHBondContact O-CB 3.37Å; A164-H167 PolarHBondContact O-N 2.86Å; H165-H167 PolarHBondContact O-CD2 3.32Å; H165-H167 PolarHBondContact O-N 3Å
168N90.8Very high92.6Very high149 Ų14964 Ų6480%0.79731%0.311SS*.  trans-103.5-1-178-73.8-15.4000114.4Y163Y163-N168 WeakPolarHBondContact CE1-O 3.49Å
169R94.2Very high91.8Very high212 Ų21268 Ų6880%0.833%0.332SS*.SBendtrans-98.5126.6175.3-174.6175.5179.61630.3109.2Y163Y163-R169 VanDerWaalsContact CD1-C 3.47Å; Y163-R169 WeakPolarHBondContact CD1-O 3.4Å
170S95.6Very high90.4Very high53 Ų5373.9 Ų73.937%0.37136%0.358SS..EExtended strand (participates in β ladder)trans-70.6136.617673.70000110.1I162I162-S170 CarbonylContact O-C 3.42Å; I162-S170 WeakPolarHBondContact O-CA 3.43Å; I162-S170 WeakPolarHBondContact O-CB 3.36Å
171I96.9Very high89Confident51 Ų5180.5 Ų80.526%0.26239%0.389SS..EExtended strand (participates in β ladder)trans-98.7-15175.662.6168.4000112.2F5 L143 I162 P190F5-I171 HydrophobicContact CE1-CD1 4.42Å; F5-I171 HydrophobicContact CZ-CD1 3.93Å; L143-I171 HydrophobicContact CD2-CD1 3.68Å; I162-I171 HydrophobicContact CB-CG1 4.35Å; I162-I171 HydrophobicContact CG2-CD1 4.19Å; I162-I171 HydrophobicContact CG2-CG1 3.93Å; I162-I171 PolarHBondContact O-N 2.77Å; I171-P190 HydrophobicContact CB-CG 3.86Å; I171-P190 HydrophobicContact CD1-CG 4.29Å; I171-P190 HydrophobicContact CG1-CG 4.37Å; I171-P190 WeakPolarHBondContact O-CD 3.31Å; I171-P190 WeakPolarHBondContact O-CG 3.29Å
172G97Very high87.8Confident11 Ų1177.7 Ų77.711%0.11338%0.379CS..EExtended strand (participates in β ladder)trans-169.5-172.1-175.500000111.5I162 D188I162-G172 PolarHBondContact N-O 3.47Å; G172-D188 CarbonylContact C-O 3.56Å; G172-D188 WeakPolarHBondContact CA-O 3.43Å
173R96.7Very high87.1Confident111 Ų11179.2 Ų79.242%0.41939%0.387SS..EExtended strand (participates in β ladder)trans-158.2153.4179.158.1-174.3178.2-158.41.4112.4I159 F160 I175 D188I159-R173 HydrophobicContact CG2-CB 4.33Å; F160-R173 CarbonylContact O-C 3.49Å; F160-R173 WeakPolarHBondContact O-CA 3.25Å; F160-R173 VanDerWaalsContact O-CB 3.3Å; F160-R173 WeakPolarHBondContact O-CB 3.32Å; R173-I175 HydrophobicContact CG-CG1 4.25Å; R173-D188 HydrophobicContact CG-CB 3.97Å; R173-D188 IonicContact CZ-OD2 3.55Å; R173-D188 PolarHBondContact N-O 3.29Å; R173-D188 IonicContact NE-OD2 2.84Å; R173-D188 PolarHBondContact NE-OD2 3.12Å; R173-D188 IonicContact NH2-OD2 3.36Å; R173-D188 PolarHBondContact NH2-OD2 3.01Å; R173-D188 PolarHBondContact O-N 3.17Å
174I95.3Very high86.8Confident0 Ų079 Ų790%039%0.39CS..EExtended strand (participates in β ladder)trans-109.4120.8164.6-53.1175.4000107.3I145 F160 I162 F185 R186 V187 A205 L208I145-I174 HydrophobicContact CD1-CD1 3.92Å; F160-I174 HydrophobicContact CB-CB 4.21Å; F160-I174 PolarHBondContact N-O 3.46Å; F160-I174 PolarHBondContact O-N 3.45Å; I162-I174 HydrophobicContact CD1-CG1 4.18Å; I162-I174 HydrophobicContact CG1-CG1 4.49Å; I174-F185 HydrophobicContact CG2-CB 4.38Å; I174-F185 HydrophobicContact CG2-CD1 4.27Å; I174-R186 CarbonylContact C-O 3.55Å; I174-R186 VanDerWaalsContact CA-O 3.3Å; I174-R186 WeakPolarHBondContact CA-O 3.44Å; I174-V187 HydrophobicContact CG1-CG1 4.24Å; I174-V187 HydrophobicContact CG1-CG2 4.34Å; I174-V187 HydrophobicContact CG2-CG2 4.33Å; I174-A205 HydrophobicContact CD1-CB 4.3Å; I174-A205 HydrophobicContact CG2-CB 4.01Å; I174-L208 HydrophobicContact CB-CD1 4.37Å; I174-L208 HydrophobicContact CD1-CD1 4.13Å; I174-L208 HydrophobicContact CG2-CD1 3.99Å
175I92.6Very high86.7Confident26 Ų2678.4 Ų78.413%0.13339%0.385CS..EExtended strand (participates in β ladder)trans-103.7116.8175.2-53.3174.3000107.2D157 L158 R173 F185 R186D157-I175 HydrophobicContact CB-CG2 3.84Å; L158-I175 WeakPolarHBondContact O-CA 3.46Å; R173-I175 HydrophobicContact CG-CG1 4.25Å; I175-F185 CarbonylContact O-C 3.57Å; I175-F185 VanDerWaalsContact O-CA 3.29Å; I175-F185 WeakPolarHBondContact O-CA 3.36Å; I175-R186 HydrophobicContact CB-CB 4.32Å; I175-R186 PolarHBondContact N-O 2.86Å; I175-R186 PolarHBondContact O-N 3.02Å
176C89.3Confident86.7Confident8 Ų878.2 Ų78.25%0.05438%0.381CS..EExtended strand (participates in β ladder)trans-99.8116.1174.3168.70000108.7D157 L158 F185D157-C176 WeakPolarHBondContact CA-O 3.5Å; L158-C176 HydrophobicContact CB-CB 4.01Å; L158-C176 PolarHBondContact N-O 2.86Å; L158-C176 PolarHBondContact O-N 3.38Å; C176-F185 HydrophobicContact CB-CD1 3.68Å; C176-F185 HydrophobicContact CB-CE1 3.59Å; C176-F185 WeakPolarHBondContact SG-CE1 3.43Å
177R86.1Confident86.9Confident121 Ų12175 Ų7546%0.45735%0.348SS..EExtended strand (participates in β ladder)trans-104.4122.9171.4179170.3-64.7164.92.9108.6D157 S184D157-R177 WeakPolarHBondContact OD1-CB 3.31Å; D157-R177 WeakPolarHBondContact OD1-CG 3.42Å; D157-R177 IonicContact OD1-CZ 3.96Å; D157-R177 IonicContact OD1-NE 3.09Å; D157-R177 PolarHBondContact OD1-NE 3.08Å; D157-R177 VanDerWaalsContact OD1-NE 3.09Å; D157-R177 IonicContact OD1-NH2 3.9Å; D157-R177 IonicContact OD2-CZ 3.67Å; D157-R177 IonicContact OD2-NE 3.52Å; D157-R177 IonicContact OD2-NH2 2.93Å; D157-R177 PolarHBondContact OD2-NH2 2.95Å; R177-S184 PolarHBondContact N-O 2.75Å; R177-S184 PolarHBondContact O-N 2.91Å
178R77.1Confident87.1Confident110 Ų11072 Ų7242%0.41534%0.335SS..EExtended strand (participates in β ladder)trans-100.2112.5174.2-54.9-165.6-135.3158.31.5108.7T153 D183T153-R178 VanDerWaalsContact CB-CZ 3.49Å; T153-R178 PolarHBondContact OG1-NH1 2.8Å; T153-R178 PolarHBondContact OG1-NH2 3.38Å; R178-D183 WeakPolarHBondContact CA-OD1 3.21Å; R178-D183 VanDerWaalsContact CB-OD1 3.29Å; R178-D183 WeakPolarHBondContact CB-OD1 3.29Å; R178-D183 WeakPolarHBondContact CG-OD1 3.32Å
179D70Confident87.4Confident103 Ų10365.4 Ų65.455%0.55130%0.299SS*.  trans-99.2162.5167.6-77.7-37.9000109.8E181 N182D179-E181 PolarHBondContact O-N 2.98Å; D179-E181 VanDerWaalsContact O-N 3.11Å; D179-N182 PolarHBondContact N-O 3.47Å
180Q60Low87.5Confident203 Ų20356.5 Ų56.595%0.94927%0.269SS*.SBendtrans-55.4-31178.1-67.6-177.4-15.400112.4
181E64.4Low87.4Confident151 Ų15158.8 Ų58.871%0.70628%0.276SS*.SBendtrans-93.2-47.6-176.3-67.1-173.1174.700112.9K31 D179K31-E181 WeakPolarHBondContact CE-O 3.32Å; K31-E181 PolarHBondContact NZ-O 2.75Å; D179-E181 PolarHBondContact O-N 2.98Å; D179-E181 VanDerWaalsContact O-N 3.11Å
182N70.4Confident87.2Confident45 Ų4561.3 Ų61.324%0.24129%0.29CS..  trans-153150.2-177.1-74.3-45.9000112.2Q29 K31 D179Q29-N182 PolarHBondContact O-ND2 3.06Å; K31-N182 VanDerWaalsContact CD-OD1 3.26Å; K31-N182 WeakPolarHBondContact CD-OD1 3.44Å; K31-N182 WeakPolarHBondContact CE-OD1 3.47Å; K31-N182 VanDerWaalsContact CG-OD1 3.25Å; K31-N182 WeakPolarHBondContact CG-OD1 3.4Å; D179-N182 PolarHBondContact N-O 3.47Å
183D80.7Confident87.1Confident32 Ų3261 Ų6117%0.17129%0.286CS..EExtended strand (participates in β ladder)trans-80.1138169.6-61-39.1000110.4Q29 R178 F185 N209Q29-D183 PolarHBondContact N-O 3.29Å; R178-D183 WeakPolarHBondContact CA-OD1 3.21Å; R178-D183 VanDerWaalsContact CB-OD1 3.29Å; R178-D183 WeakPolarHBondContact CB-OD1 3.29Å; R178-D183 WeakPolarHBondContact CG-OD1 3.32Å; D183-F185 HydrophobicContact CB-CE2 4.01Å; D183-F185 HydrophobicContact CB-CZ 4.18Å; D183-N209 PolarHBondContact OD2-ND2 2.81Å; D183-N209 PolarHBondContact OD2-OD1 2.93Å
184S89.4Confident86.8Confident28 Ų2856.8 Ų56.820%0.19627%0.272CS..EExtended strand (participates in β ladder)trans-126143.3172.165.10000110.5V27 R177V27-S184 WeakPolarHBondContact O-CA 3.48Å; R177-S184 PolarHBondContact N-O 2.75Å; R177-S184 PolarHBondContact O-N 2.91Å
185F93.3Very high86.7Confident2 Ų257.5 Ų57.51%0.00927%0.274CS..EExtended strand (participates in β ladder)trans-120.9132.5179.6-55.3-94.3000108.7I26 V27 I174 I175 C176 D183 A205 L208 N209I26-F185 CarbonylContact C-O 3.55Å; I26-F185 WeakPolarHBondContact CA-O 3.21Å; V27-F185 HydrophobicContact CB-CB 4.22Å; V27-F185 PolarHBondContact N-O 2.85Å; V27-F185 PolarHBondContact O-N 3.14Å; I174-F185 HydrophobicContact CG2-CB 4.38Å; I174-F185 HydrophobicContact CG2-CD1 4.27Å; I175-F185 CarbonylContact O-C 3.57Å; I175-F185 VanDerWaalsContact O-CA 3.29Å; I175-F185 WeakPolarHBondContact O-CA 3.36Å; C176-F185 HydrophobicContact CB-CD1 3.68Å; C176-F185 HydrophobicContact CB-CE1 3.59Å; C176-F185 WeakPolarHBondContact SG-CE1 3.43Å; D183-F185 HydrophobicContact CB-CE2 4.01Å; D183-F185 HydrophobicContact CB-CZ 4.18Å; F185-A205 HydrophobicContact CB-CB 3.95Å; F185-A205 HydrophobicContact CD1-CB 4.41Å; F185-A205 HydrophobicContact CG-CB 4.2Å; F185-L208 HydrophobicContact CE1-CB 4.31Å; F185-N209 HydrophobicContact CE1-CB 4.46Å; F185-N209 HydrophobicContact CE2-CB 3.89Å; F185-N209 HydrophobicContact CZ-CB 3.48Å; F185-N209 VanDerWaalsContact CZ-CB 3.48Å
186R95.2Very high86.8Confident80 Ų8057.2 Ų57.230%0.30227%0.272SS..EExtended strand (participates in β ladder)trans-109.9122.1168.5169.4176.3160.6163.1-4.2108.3R24 I174 I175 D188R24-R186 HydrophobicContact CG-CG 4.12Å; R24-R186 VanDerWaalsContact NE-NE 3.2Å; I174-R186 CarbonylContact C-O 3.55Å; I174-R186 VanDerWaalsContact CA-O 3.3Å; I174-R186 WeakPolarHBondContact CA-O 3.44Å; I175-R186 HydrophobicContact CB-CB 4.32Å; I175-R186 PolarHBondContact N-O 2.86Å; I175-R186 PolarHBondContact O-N 3.02Å; R186-D188 IonicContact CZ-OD1 2.99Å; R186-D188 IonicContact CZ-OD2 3.73Å; R186-D188 IonicContact NE-OD1 3.26Å; R186-D188 PolarHBondContact NE-OD1 3.16Å; R186-D188 IonicContact NE-OD2 2.81Å; R186-D188 PolarHBondContact NE-OD2 2.88Å; R186-D188 IonicContact NH2-OD1 3.72Å; R186-D188 PolarHBondContact NH2-OD1 3.22Å; R186-D188 IonicContact NH2-OD2 3.31Å; R186-D188 PolarHBondContact NH2-OD2 3.5Å
187V97.2Very high87Confident0 Ų057.1 Ų57.10%027%0.271CS..EExtended strand (participates in β ladder)trans-107.2110.3179.4-172.80000107.5R24 V25 I174 F189 L201 A205R24-V187 VanDerWaalsContact CA-O 3.28Å; R24-V187 WeakPolarHBondContact CA-O 3.43Å; V25-V187 PolarHBondContact N-O 3.08Å; V25-V187 PolarHBondContact O-N 3.22Å; I174-V187 HydrophobicContact CG1-CG1 4.24Å; I174-V187 HydrophobicContact CG1-CG2 4.34Å; I174-V187 HydrophobicContact CG2-CG2 4.33Å; V187-F189 HydrophobicContact CB-CE1 4.49Å; V187-F189 HydrophobicContact CG1-CD1 3.65Å; V187-F189 HydrophobicContact CG1-CE1 3.87Å; V187-L201 HydrophobicContact CG1-CB 3.94Å; V187-A205 HydrophobicContact CG2-CB 3.68Å
188D97.4Very high87.5Confident16 Ų1651.4 Ų51.49%0.08625%0.249CC..EExtended strand (participates in β ladder)trans-102.3128.5173.1-61.5-46.6000108.7R24 G172 R173 R186R24-D188 WeakPolarHBondContact CD-OD1 3.44Å; R24-D188 IonicContact CZ-OD1 3.86Å; R24-D188 IonicContact NE-OD1 2.85Å; R24-D188 PolarHBondContact NE-OD1 3.22Å; R24-D188 IonicContact NH2-OD1 2.77Å; G172-D188 CarbonylContact C-O 3.56Å; G172-D188 WeakPolarHBondContact CA-O 3.43Å; R173-D188 HydrophobicContact CG-CB 3.97Å; R173-D188 IonicContact CZ-OD2 3.55Å; R173-D188 PolarHBondContact N-O 3.29Å; R173-D188 IonicContact NE-OD2 2.84Å; R173-D188 PolarHBondContact NE-OD2 3.12Å; R173-D188 IonicContact NH2-OD2 3.36Å; R173-D188 PolarHBondContact NH2-OD2 3.01Å; R173-D188 PolarHBondContact O-N 3.17Å; R186-D188 IonicContact CZ-OD1 2.99Å; R186-D188 IonicContact CZ-OD2 3.73Å; R186-D188 IonicContact NE-OD1 3.26Å; R186-D188 PolarHBondContact NE-OD1 3.16Å; R186-D188 IonicContact NE-OD2 2.81Å; R186-D188 PolarHBondContact NE-OD2 2.88Å; R186-D188 IonicContact NH2-OD1 3.72Å; R186-D188 PolarHBondContact NH2-OD1 3.22Å; R186-D188 IonicContact NH2-OD2 3.31Å; R186-D188 PolarHBondContact NH2-OD2 3.5Å
189F96.7Very high88.3Confident10 Ų1046.2 Ų46.24%0.04423%0.23CC..  trans-144.1165.3176.844.3-116.8000111.4L19 V22 D23 V25 V187 L193 K198 L201L19-F189 HydrophobicContact CD1-CZ 4.26Å; V22-F189 WeakPolarHBondContact O-CE2 3.4Å; D23-F189 WeakPolarHBondContact CA-O 3.23Å; D23-F189 WeakPolarHBondContact CB-O 3.38Å; D23-F189 PolarHBondContact O-N 2.79Å; D23-F189 VanDerWaalsContact O-O 3.05Å; V25-F189 HydrophobicContact CG2-CZ 4.18Å; V187-F189 HydrophobicContact CB-CE1 4.49Å; V187-F189 HydrophobicContact CG1-CD1 3.65Å; V187-F189 HydrophobicContact CG1-CE1 3.87Å; F189-L193 HydrophobicContact CB-CD2 3.77Å; F189-L193 HydrophobicContact CG-CD2 4.22Å; F189-K198 HydrophobicContact CD1-CB 4.41Å; F189-K198 HydrophobicContact CD1-CG 4.24Å; F189-K198 HydrophobicContact CD2-CD 3.81Å; F189-K198 HydrophobicContact CD2-CG 3.7Å; F189-K198 HydrophobicContact CE1-CB 4Å; F189-K198 HydrophobicContact CE1-CG 4.13Å; F189-K198 HydrophobicContact CE2-CB 4.19Å; F189-K198 HydrophobicContact CE2-CD 3.34Å; F189-K198 VanDerWaalsContact CE2-CE 3.49Å; F189-K198 HydrophobicContact CE2-CG 3.57Å; F189-K198 HydrophobicContact CG-CG 4.06Å; F189-K198 HydrophobicContact CZ-CB 3.89Å; F189-K198 HydrophobicContact CZ-CD 3.82Å; F189-K198 HydrophobicContact CZ-CG 3.81Å; F189-L201 HydrophobicContact CB-CD1 3.98Å; F189-L201 HydrophobicContact CD1-CD1 3.93Å; F189-L201 HydrophobicContact CG-CD1 4.33Å
190P95.8Very high89.6Confident26 Ų2641.3 Ų41.317%0.16920%0.203CC..  trans-59.9142.1175.5-22.133.8000112.3F5 I171 D192 L193 K198F5-P190 HydrophobicContact CE2-CB 4.27Å; F5-P190 HydrophobicContact CE2-CG 4.21Å; F5-P190 HydrophobicContact CZ-CG 4.37Å; I171-P190 HydrophobicContact CB-CG 3.86Å; I171-P190 HydrophobicContact CD1-CG 4.29Å; I171-P190 HydrophobicContact CG1-CG 4.37Å; I171-P190 WeakPolarHBondContact O-CD 3.31Å; I171-P190 WeakPolarHBondContact O-CG 3.29Å; P190-D192 VanDerWaalsContact CB-OD1 3.24Å; P190-D192 WeakPolarHBondContact CB-OD1 3.3Å; P190-D192 PolarHBondContact O-N 3.14Å; P190-L193 HydrophobicContact CB-CB 4.34Å; P190-L193 VanDerWaalsContact O-CB 3.29Å; P190-L193 WeakPolarHBondContact O-CB 3.38Å; P190-L193 PolarHBondContact O-N 3.08Å; P190-K198 WeakPolarHBondContact O-CE 3.33Å
191L94.1Very high91.4Very high100 Ų10031.6 Ų31.652%0.52416%0.158SC..THydrogen-bonded Turntrans-58.1-37.1177.6-176.466.3000111.8E21 D23 L193 K198E21-L191 WeakPolarHBondContact O-CD1 3.14Å; D23-L191 HydrophobicContact CB-CB 4.37Å; D23-L191 HydrophobicContact CB-CD1 4.47Å; L191-L193 VanDerWaalsContact C-N 3.34Å; L191-K198 PolarHBondContact O-NZ 2.84Å
192D92.9Very high92.9Very high104 Ų10424.4 Ų24.456%0.55613%0.125SC*.THydrogen-bonded Turntrans-86.74.3-177.863.4-34.5000114.4F5 P190F5-D192 WeakPolarHBondContact CB-O 3.18Å; P190-D192 VanDerWaalsContact CB-OD1 3.24Å; P190-D192 WeakPolarHBondContact CB-OD1 3.3Å; P190-D192 PolarHBondContact O-N 3.14Å
193L93.5Very high94Very high6 Ų622.3 Ų22.33%0.03111%0.113CC..SBendtrans-64140.5175.2-178.663.6000111F5 L143 F189 P190 L191 Y195 M197 K198 L201F5-L193 HydrophobicContact CD1-CD1 3.34Å; F5-L193 HydrophobicContact CE1-CD1 3.15Å; F5-L193 HydrophobicContact CE1-CG 4.47Å; F5-L193 HydrophobicContact CG-CD1 4.17Å; F5-L193 HydrophobicContact CZ-CD1 3.84Å; L143-L193 HydrophobicContact CD1-CD2 4.48Å; F189-L193 HydrophobicContact CB-CD2 3.77Å; F189-L193 HydrophobicContact CG-CD2 4.22Å; P190-L193 HydrophobicContact CB-CB 4.34Å; P190-L193 VanDerWaalsContact O-CB 3.29Å; P190-L193 WeakPolarHBondContact O-CB 3.38Å; P190-L193 PolarHBondContact O-N 3.08Å; L191-L193 VanDerWaalsContact C-N 3.34Å; L193-Y195 PolarHBondContact O-N 2.83Å; L193-M197 HydrophobicContact CD1-CB 3.87Å; L193-M197 HydrophobicContact CD2-CB 4.17Å; L193-M197 HydrophobicContact CG-CB 3.97Å; L193-K198 HydrophobicContact CB-CG 4.08Å; L193-K198 HydrophobicContact CD2-CG 3.91Å; L193-K198 HydrophobicContact CG-CG 4.01Å; L193-K198 WeakPolarHBondContact O-CE 3.16Å; L193-L201 HydrophobicContact CD2-CD1 3.61Å
194D92Very high94.7Very high22 Ų2220.9 Ų20.912%0.11811%0.106CC..  trans-51133.6173.4-175.3-63.4000111.1S7 R196 M197 K198S7-D194 WeakPolarHBondContact CB-OD2 3.47Å; S7-D194 PolarHBondContact OG-OD2 3.08Å; D194-R196 PolarHBondContact O-N 3.11Å; D194-R196 WeakPolarHBondContact OD1-CA 3.28Å; D194-R196 WeakPolarHBondContact OD1-CB 3.37Å; D194-R196 VanDerWaalsContact OD1-CG 3.28Å; D194-R196 WeakPolarHBondContact OD1-CG 3.14Å; D194-R196 PolarHBondContact OD1-N 2.88Å; D194-R196 IonicContact OD1-NE 3.82Å; D194-R196 PolarHBondContact OD1-NE 2.85Å; D194-R196 IonicContact OD2-CZ 3.63Å; D194-R196 IonicContact OD2-NE 3.58Å; D194-R196 PolarHBondContact OD2-NE 2.9Å; D194-R196 IonicContact OD2-NH2 2.75Å; D194-R196 PolarHBondContact OD2-NH2 2.83Å; D194-M197 HydrophobicContact CB-CB 4.42Å; D194-M197 HydrophobicContact CB-CG 4.32Å; D194-M197 WeakPolarHBondContact O-CB 3.3Å; D194-M197 PolarHBondContact O-N 3.37Å; D194-K198 PolarHBondContact O-N 2.94Å
195Y92.6Very high94.9Very high14 Ų1419.5 Ų19.56%0.05510%0.096CC..Hα-helixtrans-61.3-30.8-175.386.6-90.1000112.6V10 E11 P12 L19 M118 L193 K198 L199V10-Y195 HydrophobicContact CB-CE1 4.13Å; V10-Y195 HydrophobicContact CG1-CE1 4.35Å; V10-Y195 VanDerWaalsContact O-CE1 3.25Å; V10-Y195 WeakPolarHBondContact O-CE1 3.46Å; E11-Y195 PolarHBondContact O-OH 2.99Å; P12-Y195 HydrophobicContact CB-CD2 4.32Å; P12-Y195 HydrophobicContact CB-CE2 4.34Å; P12-Y195 HydrophobicContact CG-CD1 4.35Å; P12-Y195 HydrophobicContact CG-CG 4.43Å; L19-Y195 WeakPolarHBondContact CD2-O 3.44Å; M118-Y195 HydrophobicContact CE-CE2 4.07Å; L193-Y195 PolarHBondContact O-N 2.83Å; Y195-K198 WeakPolarHBondContact O-CB 3.22Å; Y195-K198 PolarHBondContact O-N 2.85Å; Y195-L199 WeakPolarHBondContact O-CB 3.24Å; Y195-L199 PolarHBondContact O-N 2.8Å
196R93.8Very high94.7Very high20 Ų2019.4 Ų19.48%0.07510%0.096CC..Hα-helixtrans-66.5-42176.8-55.7177.6-81.6-165.3-11.7110.1S7 M118 D194 L199 L200S7-R196 PolarHBondContact OG-NH2 3.39Å; M118-R196 HydrophobicContact CE-CB 4.09Å; M118-R196 HydrophobicContact CE-CG 3.67Å; M118-R196 HydrophobicContact CG-CB 4.16Å; M118-R196 HydrophobicContact SD-CB 3.91Å; M118-R196 HydrophobicContact SD-CG 4.19Å; D194-R196 PolarHBondContact O-N 3.11Å; D194-R196 WeakPolarHBondContact OD1-CA 3.28Å; D194-R196 WeakPolarHBondContact OD1-CB 3.37Å; D194-R196 VanDerWaalsContact OD1-CG 3.28Å; D194-R196 WeakPolarHBondContact OD1-CG 3.14Å; D194-R196 PolarHBondContact OD1-N 2.88Å; D194-R196 IonicContact OD1-NE 3.82Å; D194-R196 PolarHBondContact OD1-NE 2.85Å; D194-R196 IonicContact OD2-CZ 3.63Å; D194-R196 IonicContact OD2-NE 3.58Å; D194-R196 PolarHBondContact OD2-NE 2.9Å; D194-R196 IonicContact OD2-NH2 2.75Å; D194-R196 PolarHBondContact OD2-NH2 2.83Å; R196-L199 WeakPolarHBondContact O-CB 3.28Å; R196-L199 PolarHBondContact O-N 2.8Å; R196-L200 WeakPolarHBondContact O-CG 3.47Å; R196-L200 PolarHBondContact O-N 2.97Å
197M95Very high94.4Very high7 Ų715.7 Ų15.73%0.0348%0.082CC..Hα-helixtrans-67.3-39.2174.2-68.5-60.2136.300111.9D136 D142 L143 L193 D194 L199 L200 L201D136-M197 HydrophobicContact CB-CE 3.87Å; D142-M197 HydrophobicContact CB-CE 4.32Å; D142-M197 HydrophobicContact CB-SD 3.96Å; D142-M197 VanDerWaalsContact OD2-CE 3.3Å; D142-M197 WeakPolarHBondContact OD2-CE 3.4Å; L143-M197 HydrophobicContact CD1-CB 4.1Å; L143-M197 HydrophobicContact CD1-CG 4.48Å; L143-M197 HydrophobicContact CD1-SD 4.33Å; L193-M197 HydrophobicContact CD1-CB 3.87Å; L193-M197 HydrophobicContact CD2-CB 4.17Å; L193-M197 HydrophobicContact CG-CB 3.97Å; D194-M197 HydrophobicContact CB-CB 4.42Å; D194-M197 HydrophobicContact CB-CG 4.32Å; D194-M197 WeakPolarHBondContact O-CB 3.3Å; D194-M197 PolarHBondContact O-N 3.37Å; M197-L199 VanDerWaalsContact C-N 3.28Å; M197-L199 PolarHBondContact O-N 2.81Å; M197-L200 HydrophobicContact CE-CD1 3.7Å; M197-L200 PolarHBondContact O-N 2.92Å; M197-L200 HydrophobicContact SD-CD1 3.89Å; M197-L201 WeakPolarHBondContact O-CB 3.46Å; M197-L201 VanDerWaalsContact O-CG 3.28Å; M197-L201 WeakPolarHBondContact O-CG 3.45Å; M197-L201 PolarHBondContact O-N 2.88Å
198K95.5Very high93.7Very high0 Ų016.6 Ų16.60%09%0.087CC..Hα-helixtrans-57.4-44170-66-179.2176.7-175.70110.9L19 V22 F189 P190 L191 L193 D194 Y195 L201 I202L19-K198 HydrophobicContact CD1-CB 4.32Å; L19-K198 HydrophobicContact CD2-CB 3.64Å; L19-K198 HydrophobicContact CD2-CD 4.5Å; L19-K198 HydrophobicContact CG-CB 3.91Å; L19-K198 HydrophobicContact CG-CD 3.97Å; L19-K198 VanDerWaalsContact O-CD 3.31Å; L19-K198 WeakPolarHBondContact O-CD 3.45Å; L19-K198 PolarHBondContact O-NZ 2.82Å; V22-K198 PolarHBondContact O-NZ 2.78Å; F189-K198 HydrophobicContact CD1-CB 4.41Å; F189-K198 HydrophobicContact CD1-CG 4.24Å; F189-K198 HydrophobicContact CD2-CD 3.81Å; F189-K198 HydrophobicContact CD2-CG 3.7Å; F189-K198 HydrophobicContact CE1-CB 4Å; F189-K198 HydrophobicContact CE1-CG 4.13Å; F189-K198 HydrophobicContact CE2-CB 4.19Å; F189-K198 HydrophobicContact CE2-CD 3.34Å; F189-K198 VanDerWaalsContact CE2-CE 3.49Å; F189-K198 HydrophobicContact CE2-CG 3.57Å; F189-K198 HydrophobicContact CG-CG 4.06Å; F189-K198 HydrophobicContact CZ-CB 3.89Å; F189-K198 HydrophobicContact CZ-CD 3.82Å; F189-K198 HydrophobicContact CZ-CG 3.81Å; P190-K198 WeakPolarHBondContact O-CE 3.33Å; L191-K198 PolarHBondContact O-NZ 2.84Å; L193-K198 HydrophobicContact CB-CG 4.08Å; L193-K198 HydrophobicContact CD2-CG 3.91Å; L193-K198 HydrophobicContact CG-CG 4.01Å; L193-K198 WeakPolarHBondContact O-CE 3.16Å; D194-K198 PolarHBondContact O-N 2.94Å; Y195-K198 WeakPolarHBondContact O-CB 3.22Å; Y195-K198 PolarHBondContact O-N 2.85Å; K198-L201 WeakPolarHBondContact O-CB 3.45Å; K198-L201 PolarHBondContact O-N 2.99Å; K198-I202 WeakPolarHBondContact O-CG1 3.3Å; K198-I202 PolarHBondContact O-N 2.77Å
199L95.2Very high92.6Very high1 Ų118 Ų181%0.0059%0.094CC..Hα-helixtrans-64-45178.2-151.676.3000112.2L16 L19 L55 M88 A112 M118 Y195 R196 M197 L201 I202 C203L16-L199 HydrophobicContact CD1-CD1 3.65Å; L16-L199 HydrophobicContact CD1-CD2 4.23Å; L16-L199 HydrophobicContact CD2-CD1 4.4Å; L19-L199 HydrophobicContact CD2-CB 4.45Å; L19-L199 HydrophobicContact CD2-CD1 4.01Å; L55-L199 HydrophobicContact CD1-CD1 3.8Å; M88-L199 HydrophobicContact CE-CD1 4.22Å; M88-L199 HydrophobicContact CE-CD2 3.72Å; M88-L199 HydrophobicContact CE-CG 3.86Å; M88-L199 HydrophobicContact SD-CD2 3.43Å; M88-L199 WeakPolarHBondContact SD-CD2 3.43Å; M88-L199 HydrophobicContact SD-CG 4.04Å; A112-L199 HydrophobicContact CB-CD2 4.19Å; M118-L199 HydrophobicContact CE-CD2 4.15Å; M118-L199 HydrophobicContact SD-CB 4.2Å; M118-L199 HydrophobicContact SD-CD2 3.52Å; M118-L199 VanDerWaalsContact SD-CD2 3.52Å; M118-L199 HydrophobicContact SD-CG 4.47Å; Y195-L199 WeakPolarHBondContact O-CB 3.24Å; Y195-L199 PolarHBondContact O-N 2.8Å; R196-L199 WeakPolarHBondContact O-CB 3.28Å; R196-L199 PolarHBondContact O-N 2.8Å; M197-L199 VanDerWaalsContact C-N 3.28Å; M197-L199 PolarHBondContact O-N 2.81Å; L199-L201 VanDerWaalsContact C-N 3.3Å; L199-L201 PolarHBondContact O-N 3.21Å; L199-I202 WeakPolarHBondContact O-CB 3.4Å; L199-I202 PolarHBondContact O-N 3.24Å; L199-C203 PolarHBondContact O-N 2.85Å; L199-C203 PolarHBondContact O-SG 2.8Å
200L96.3Very high91Very high0 Ų018.1 Ų18.10%010%0.096CC..Hα-helixtrans-62.3-36.4175.2-71.7175.9000111.6V110 I121 L134 K135 R196 M197 C203 A204V110-L200 HydrophobicContact CB-CD2 3.76Å; V110-L200 HydrophobicContact CG1-CD2 4.15Å; V110-L200 HydrophobicContact CG2-CD2 3.7Å; I121-L200 HydrophobicContact CD1-CD2 4.42Å; I121-L200 WeakPolarHBondContact CD1-O 3.16Å; L134-L200 HydrophobicContact CD2-CB 3.68Å; L134-L200 HydrophobicContact CG-CB 4.15Å; K135-L200 WeakPolarHBondContact O-CD1 3.48Å; R196-L200 WeakPolarHBondContact O-CG 3.47Å; R196-L200 PolarHBondContact O-N 2.97Å; M197-L200 HydrophobicContact CE-CD1 3.7Å; M197-L200 PolarHBondContact O-N 2.92Å; M197-L200 HydrophobicContact SD-CD1 3.89Å; L200-C203 PolarHBondContact O-N 2.82Å; L200-A204 VanDerWaalsContact O-CB 3.31Å; L200-A204 WeakPolarHBondContact O-CB 3.1Å; L200-A204 PolarHBondContact O-N 3.01Å
201L97.1Very high88.9Confident0 Ų021.2 Ų21.20%011%0.106CC..Hα-helixtrans-65.9-39.4174.5-73.6170.3000112.5L134 L143 I145 I162 V187 F189 L193 M197 K198 L199 A204 A205L134-L201 HydrophobicContact CD2-CD2 3.59Å; L134-L201 HydrophobicContact CD2-CG 3.76Å; L143-L201 HydrophobicContact CD1-CD1 4.08Å; L143-L201 HydrophobicContact CD1-CD2 4.26Å; L143-L201 HydrophobicContact CD1-CG 4.18Å; I145-L201 HydrophobicContact CD1-CD2 3.99Å; I145-L201 HydrophobicContact CG1-CD2 4.26Å; I162-L201 HydrophobicContact CD1-CD1 3.93Å; I162-L201 HydrophobicContact CD1-CD2 3.63Å; I162-L201 HydrophobicContact CD1-CG 4.36Å; I162-L201 HydrophobicContact CG1-CD2 3.99Å; I162-L201 HydrophobicContact CG2-CD1 4.47Å; I162-L201 HydrophobicContact CG2-CD2 4Å; V187-L201 HydrophobicContact CG1-CB 3.94Å; F189-L201 HydrophobicContact CB-CD1 3.98Å; F189-L201 HydrophobicContact CD1-CD1 3.93Å; F189-L201 HydrophobicContact CG-CD1 4.33Å; L193-L201 HydrophobicContact CD2-CD1 3.61Å; M197-L201 WeakPolarHBondContact O-CB 3.46Å; M197-L201 VanDerWaalsContact O-CG 3.28Å; M197-L201 WeakPolarHBondContact O-CG 3.45Å; M197-L201 PolarHBondContact O-N 2.88Å; K198-L201 WeakPolarHBondContact O-CB 3.45Å; K198-L201 PolarHBondContact O-N 2.99Å; L199-L201 VanDerWaalsContact C-N 3.3Å; L199-L201 PolarHBondContact O-N 3.21Å; L201-A204 PolarHBondContact O-N 3.11Å; L201-A205 PolarHBondContact O-N 3.44Å
202I96.1Very high88.7Confident0 Ų017.3 Ų17.30%09%0.086CC..Hα-helixtrans-61.7-46.1172.8-65.5163.9000109.9L19 V25 V27 A46 F57 K198 L199 A204 A205 I206L19-I202 HydrophobicContact CD1-CD1 3.8Å; V25-I202 HydrophobicContact CB-CD1 4.19Å; V25-I202 HydrophobicContact CB-CG1 4.2Å; V25-I202 HydrophobicContact CG1-CD1 4.01Å; V25-I202 HydrophobicContact CG1-CG1 4.05Å; V25-I202 HydrophobicContact CG2-CD1 3.94Å; V25-I202 HydrophobicContact CG2-CG1 4.45Å; V27-I202 HydrophobicContact CG2-CG2 3.89Å; A46-I202 HydrophobicContact CB-CG2 4.03Å; F57-I202 HydrophobicContact CE2-CG2 4.23Å; F57-I202 HydrophobicContact CZ-CG2 3.82Å; K198-I202 WeakPolarHBondContact O-CG1 3.3Å; K198-I202 PolarHBondContact O-N 2.77Å; L199-I202 WeakPolarHBondContact O-CB 3.4Å; L199-I202 PolarHBondContact O-N 3.24Å; I202-A204 VanDerWaalsContact C-N 3.32Å; I202-A204 PolarHBondContact O-N 2.96Å; I202-A205 WeakPolarHBondContact O-CB 3.34Å; I202-A205 PolarHBondContact O-N 2.76Å; I202-I206 PolarHBondContact O-N 3.1Å
203C95.2Very high88.4Confident0 Ų012.7 Ų12.70%06%0.061CC..Hα-helixtrans-62.4-40.6176.3-63.40000111.6L90 M108 V110 I121 L199 L200 A205 I206 F207L90-C203 HydrophobicContact CD2-CB 3.87Å; M108-C203 HydrophobicContact CE-CB 3.92Å; V110-C203 HydrophobicContact CG2-CB 4.29Å; I121-C203 HydrophobicContact CD1-CB 3.74Å; L199-C203 PolarHBondContact O-N 2.85Å; L199-C203 PolarHBondContact O-SG 2.8Å; L200-C203 PolarHBondContact O-N 2.82Å; C203-A205 VanDerWaalsContact C-N 3.31Å; C203-A205 PolarHBondContact O-N 3.26Å; C203-I206 PolarHBondContact O-N 2.75Å; C203-F207 PolarHBondContact O-N 2.66Å
204A94.5Very high88.1Confident2 Ų213.1 Ų13.12%0.0176%0.062CC..Hα-helixtrans-61.9-39.1177.100000111.6I121 L134 I145 L200 L201 I202 I206 F207 L208I121-A204 HydrophobicContact CD1-CB 4.07Å; I121-A204 HydrophobicContact CG1-CB 4.21Å; I121-A204 HydrophobicContact CG2-CB 4.16Å; L134-A204 HydrophobicContact CD1-CB 4.32Å; I145-A204 HydrophobicContact CD1-CB 3.56Å; L200-A204 VanDerWaalsContact O-CB 3.31Å; L200-A204 WeakPolarHBondContact O-CB 3.1Å; L200-A204 PolarHBondContact O-N 3.01Å; L201-A204 PolarHBondContact O-N 3.11Å; I202-A204 VanDerWaalsContact C-N 3.32Å; I202-A204 PolarHBondContact O-N 2.96Å; A204-I206 VanDerWaalsContact C-N 3.3Å; A204-I206 PolarHBondContact O-N 2.71Å; A204-F207 WeakPolarHBondContact O-CA 3.11Å; A204-F207 WeakPolarHBondContact O-CB 3.46Å; A204-F207 PolarHBondContact O-N 3.32Å; A204-F207 VanDerWaalsContact O-N 3.08Å; A204-L208 WeakPolarHBondContact O-CG 3.49Å; A204-L208 PolarHBondContact O-N 2.83Å
205A93.2Very high87.9Confident0 Ų012.5 Ų12.50%06%0.059CC..Hα-helixtrans-58.5-42.1175.500000112.3I174 F185 V187 L201 I202 C203 L208I174-A205 HydrophobicContact CD1-CB 4.3Å; I174-A205 HydrophobicContact CG2-CB 4.01Å; F185-A205 HydrophobicContact CB-CB 3.95Å; F185-A205 HydrophobicContact CD1-CB 4.41Å; F185-A205 HydrophobicContact CG-CB 4.2Å; V187-A205 HydrophobicContact CG2-CB 3.68Å; L201-A205 PolarHBondContact O-N 3.44Å; I202-A205 WeakPolarHBondContact O-CB 3.34Å; I202-A205 PolarHBondContact O-N 2.76Å; C203-A205 VanDerWaalsContact C-N 3.31Å; C203-A205 PolarHBondContact O-N 3.26Å; A205-L208 WeakPolarHBondContact O-CB 3.33Å; A205-L208 PolarHBondContact O-N 2.81Å
206I90.3Very high87.6Confident0 Ų012.4 Ų12.40%06%0.059CC..Hα-helixtrans-66.1-41.7174.2-58.6173.5000110.4V27 Y44 F57 F75 M77 I202 C203 A204 L208 N209 T210V27-I206 HydrophobicContact CG1-CD1 4.25Å; V27-I206 HydrophobicContact CG1-CG1 3.79Å; Y44-I206 HydrophobicContact CD2-CG2 3.69Å; Y44-I206 HydrophobicContact CE1-CG2 4.49Å; Y44-I206 HydrophobicContact CE2-CG2 3.62Å; Y44-I206 HydrophobicContact CG-CD1 4.4Å; Y44-I206 HydrophobicContact CG-CG1 4.29Å; Y44-I206 HydrophobicContact CG-CG2 4.16Å; F57-I206 HydrophobicContact CB-CD1 4.13Å; F57-I206 HydrophobicContact CD1-CD1 3.33Å; F57-I206 HydrophobicContact CD2-CD1 3.68Å; F57-I206 HydrophobicContact CE1-CD1 3.53Å; F57-I206 HydrophobicContact CE2-CD1 3.87Å; F57-I206 HydrophobicContact CG-CD1 3.44Å; F57-I206 VanDerWaalsContact CG-CD1 3.44Å; F57-I206 HydrophobicContact CZ-CD1 3.81Å; F75-I206 HydrophobicContact CZ-CG2 3.84Å; M77-I206 HydrophobicContact CE-CG2 3.53Å; I202-I206 PolarHBondContact O-N 3.1Å; C203-I206 PolarHBondContact O-N 2.75Å; A204-I206 VanDerWaalsContact C-N 3.3Å; A204-I206 PolarHBondContact O-N 2.71Å; I206-L208 VanDerWaalsContact C-N 3.28Å; I206-L208 PolarHBondContact O-N 2.86Å; I206-N209 PolarHBondContact O-N 3.41Å; I206-N209 VanDerWaalsContact O-N 3.09Å; I206-T210 WeakPolarHBondContact O-CG2 3.3Å
207F87.3Confident87.2Confident1 Ų111.9 Ų11.90%0.0046%0.058CC..Hα-helixtrans-61.5-35.9179.2-173.8-136.9000112.6R92 Y106 M108 I121 Q123 F132 C203 A204 N209 T210R92-F207 HydrophobicContact CG-CE2 4.43Å; Y106-F207 HydrophobicContact CD1-CE1 4.29Å; Y106-F207 AromaticContact CD1-CE2 3.85Å; Y106-F207 HydrophobicContact CD1-CE2 3.85Å; Y106-F207 AromaticContact CD1-CZ 3.3Å; Y106-F207 HydrophobicContact CD1-CZ 3.3Å; Y106-F207 HydrophobicContact CE1-CE1 4.42Å; Y106-F207 AromaticContact CE1-CE2 3.28Å; Y106-F207 HydrophobicContact CE1-CE2 3.28Å; Y106-F207 AromaticContact CE1-CZ 3.26Å; Y106-F207 HydrophobicContact CE1-CZ 3.26Å; Y106-F207 HydrophobicContact CG-CZ 4.22Å; Y106-F207 AromaticContact CZ-CE2 3.84Å; M108-F207 HydrophobicContact CB-CD2 4.35Å; M108-F207 HydrophobicContact CB-CE2 4.32Å; M108-F207 HydrophobicContact CB-CZ 4.36Å; M108-F207 HydrophobicContact CE-CB 3.74Å; M108-F207 HydrophobicContact CE-CG 4.16Å; M108-F207 HydrophobicContact SD-CB 4.09Å; M108-F207 HydrophobicContact SD-CD2 4.06Å; M108-F207 HydrophobicContact SD-CG 4.18Å; I121-F207 HydrophobicContact CB-CD1 4.36Å; I121-F207 HydrophobicContact CG2-CD1 3.63Å; I121-F207 HydrophobicContact CG2-CE1 4.02Å; Q123-F207 HydrophobicContact CB-CE1 4.38Å; F132-F207 AromaticContact CD1-CD1 3.94Å; F132-F207 HydrophobicContact CD1-CD1 3.94Å; F132-F207 AromaticContact CD1-CE1 3.86Å; F132-F207 HydrophobicContact CD1-CE1 3.86Å; F132-F207 AromaticContact CE1-CD1 3.79Å; F132-F207 HydrophobicContact CE1-CD1 3.79Å; F132-F207 AromaticContact CE1-CE1 3.77Å; F132-F207 HydrophobicContact CE1-CE1 3.77Å; C203-F207 PolarHBondContact O-N 2.66Å; A204-F207 WeakPolarHBondContact O-CA 3.11Å; A204-F207 WeakPolarHBondContact O-CB 3.46Å; A204-F207 PolarHBondContact O-N 3.32Å; A204-F207 VanDerWaalsContact O-N 3.08Å; F207-N209 PolarHBondContact O-N 2.79Å; F207-T210 PolarHBondContact O-N 2.85Å; F207-T210 VanDerWaalsContact O-N 3.11Å; F207-T210 PolarHBondContact O-OG1 3.36Å
208L83.8Confident86.7Confident20 Ų2012.3 Ų12.311%0.1056%0.06CC..Hα-helixtrans-55.8-36.4173.9-68178.3000112.5F132 F160 I174 F185 A204 A205 I206 T210F132-L208 HydrophobicContact CD2-CD2 3.99Å; F132-L208 HydrophobicContact CE1-CD2 4.14Å; F132-L208 HydrophobicContact CE2-CD2 3.19Å; F132-L208 HydrophobicContact CZ-CD2 3.23Å; F160-L208 HydrophobicContact CD1-CD1 4.15Å; F160-L208 HydrophobicContact CD1-CD2 4.01Å; F160-L208 HydrophobicContact CD2-CD1 3.79Å; F160-L208 HydrophobicContact CE1-CD1 4.27Å; F160-L208 HydrophobicContact CE1-CD2 3.67Å; F160-L208 HydrophobicContact CE2-CD1 3.91Å; F160-L208 HydrophobicContact CG-CD1 3.93Å; F160-L208 HydrophobicContact CZ-CD1 4.16Å; F160-L208 HydrophobicContact CZ-CD2 3.97Å; I174-L208 HydrophobicContact CB-CD1 4.37Å; I174-L208 HydrophobicContact CD1-CD1 4.13Å; I174-L208 HydrophobicContact CG2-CD1 3.99Å; F185-L208 HydrophobicContact CE1-CB 4.31Å; A204-L208 WeakPolarHBondContact O-CG 3.49Å; A204-L208 PolarHBondContact O-N 2.83Å; A205-L208 WeakPolarHBondContact O-CB 3.33Å; A205-L208 PolarHBondContact O-N 2.81Å; I206-L208 VanDerWaalsContact C-N 3.28Å; I206-L208 PolarHBondContact O-N 2.86Å; L208-T210 PolarHBondContact O-N 2.81Å
209N73.8Confident86Confident44 Ų4413.2 Ų13.224%0.2357%0.065CC..THydrogen-bonded Turntrans-75.6-13.2-178-15225.1000114.1Q29 Y44 D183 F185 I206 F207 K211Q29-N209 PolarHBondContact OE1-ND2 3.09Å; Y44-N209 PolarHBondContact OH-ND2 2.91Å; Y44-N209 VanDerWaalsContact OH-ND2 3.08Å; D183-N209 PolarHBondContact OD2-ND2 2.81Å; D183-N209 PolarHBondContact OD2-OD1 2.93Å; F185-N209 HydrophobicContact CE1-CB 4.46Å; F185-N209 HydrophobicContact CE2-CB 3.89Å; F185-N209 HydrophobicContact CZ-CB 3.48Å; F185-N209 VanDerWaalsContact CZ-CB 3.48Å; I206-N209 PolarHBondContact O-N 3.41Å; I206-N209 VanDerWaalsContact O-N 3.09Å; F207-N209 PolarHBondContact O-N 2.79Å; N209-K211 VanDerWaalsContact C-N 3.34Å; N209-K211 PolarHBondContact O-N 2.84Å
210T63.3Low85.2Confident13 Ų1314.3 Ų14.38%0.087%0.07CC..THydrogen-bonded Turntrans-100.621.3-169.265.30000112.7F75 R92 I206 F207 L208F75-T210 HydrophobicContact CD2-CG2 3.8Å; F75-T210 HydrophobicContact CE2-CG2 3.16Å; F75-T210 HydrophobicContact CZ-CG2 3.77Å; R92-T210 PolarHBondContact NH1-OG1 2.85Å; I206-T210 WeakPolarHBondContact O-CG2 3.3Å; F207-T210 PolarHBondContact O-N 2.85Å; F207-T210 VanDerWaalsContact O-N 3.11Å; F207-T210 PolarHBondContact O-OG1 3.36Å; L208-T210 PolarHBondContact O-N 2.81Å
211K51.8Low84.2Confident91 Ų9115.5 Ų15.540%0.3968%0.076SC..  trans-81.70-177.7-81.8-166.4171.2179.50113.8S71 K95 G129 F132 N209S71-K211 WeakPolarHBondContact CB-O 3.18Å; S71-K211 WeakPolarHBondContact CB-OXT 3.38Å; S71-K211 PolarHBondContact OG-OXT 2.82Å; K95-K211 PolarHBondContact NZ-OXT 3.44Å; G129-K211 PolarHBondContact O-NZ 3.31Å; F132-K211 HydrophobicContact CZ-CD 4.37Å; N209-K211 VanDerWaalsContact C-N 3.34Å; N209-K211 PolarHBondContact O-N 2.84Å

Retrieved 211 of 211 residues in 100.3 ms (Link to these results)

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