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Cytochrome b5

Cytochrome b5 is a membrane-bound hemoprotein functioning as an electron carrier for several membrane-bound oxygenases.

AlphaFold DB , UniProt , Accession A0A096NAX8, Species PAPAN (Papio anubis, Olive baboon), Gene CYB5A, Length 134 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
1M38Very low62.7Low241 Ų241139 Ų139100%1.18774%0.743SS**  099.40-70.5-179.1178.200105.3E3M1-E3 PolarHBondContact O-N 2.77Å
2A44.2Very low65.3Low99 Ų99130 Ų13082%0.81869%0.692SS**  trans-78.2116.2177.500000107.2Q4A2-Q4 PolarHBondContact O-N 3.12Å; A2-Q4 VanDerWaalsContact O-N 3.12Å
3E46.9Very low67.4Low185 Ų185124.2 Ų124.286%0.86466%0.664SS**  trans-61108.7175.1-70165.382.900108M1 S5M1-E3 PolarHBondContact O-N 2.77Å; E3-S5 VanDerWaalsContact C-N 3.32Å; E3-S5 PolarHBondContact O-N 2.75Å; E3-S5 VanDerWaalsContact O-N 3.16Å
4Q48.6Very low69.1Low199 Ų199117.1 Ų117.193%0.9363%0.626SS**  trans-78.191.8165.5-78.6178.776.400106.4A2 D6A2-Q4 PolarHBondContact O-N 3.12Å; A2-Q4 VanDerWaalsContact O-N 3.12Å; Q4-D6 PolarHBondContact O-N 3.06Å
5S53.9Low70.5Confident75 Ų75117.5 Ų117.552%0.52462%0.623SS.*  trans-69.6118.8171.133.70000108.7E3 E7E3-S5 VanDerWaalsContact C-N 3.32Å; E3-S5 PolarHBondContact O-N 2.75Å; E3-S5 VanDerWaalsContact O-N 3.16Å; S5-E7 WeakPolarHBondContact CB-OE2 3.33Å; S5-E7 PolarHBondContact O-N 3.36Å; S5-E7 PolarHBondContact OG-OE2 3.47Å
6D54.2Low71.8Confident173 Ų173114.5 Ų114.593%0.92560%0.604SS**  trans-66.974.9167.4-169.1-109000107.7Q4Q4-D6 PolarHBondContact O-N 3.06Å
7E61.8Low73Confident150 Ų150107.8 Ų107.870%0.70157%0.569SS**  trans-85.3123.2179.2-80.2174.587.900108.9S5 V9S5-E7 WeakPolarHBondContact CB-OE2 3.33Å; S5-E7 PolarHBondContact O-N 3.36Å; S5-E7 PolarHBondContact OG-OE2 3.47Å; E7-V9 PolarHBondContact O-N 3.1Å
8A74.3Confident74Confident96 Ų96107.4 Ų107.479%0.79356%0.563SS**  trans-47.6119.4168.800000108.9K10A8-K10 PolarHBondContact O-N 3.09Å
9V82.7Confident74.9Confident76 Ų76108.4 Ų108.446%0.46156%0.563SS.*  trans-54.6112.4-176.6178.30000109.1E7 Y11 E83E7-V9 PolarHBondContact O-N 3.1Å; V9-Y11 HydrophobicContact CG1-CE1 4.08Å; V9-Y11 HydrophobicContact CG1-CE2 4.38Å; V9-E83 HydrophobicContact CG1-CB 3.82Å; V9-E83 HydrophobicContact CG1-CG 3.59Å
10K92Very high75.7Confident122 Ų122104.8 Ų104.853%0.5354%0.543SS..  trans-83.1128.3178-169.6163.8169.2-157.20109.1A8 Y12 G82 E83A8-K10 PolarHBondContact O-N 3.09Å; K10-Y12 HydrophobicContact CB-CE2 4.13Å; K10-Y12 HydrophobicContact CD-CE1 4.31Å; K10-Y12 HydrophobicContact CD-CE2 4.3Å; K10-Y12 VanDerWaalsContact CD-OH 3.26Å; K10-Y12 WeakPolarHBondContact CD-OH 3.26Å; K10-Y12 WeakPolarHBondContact CE-OH 3.49Å; K10-Y12 HydrophobicContact CG-CE1 4.41Å; K10-Y12 HydrophobicContact CG-CE2 3.96Å; K10-Y12 PolarHBondContact NZ-OH 2.87Å; K10-Y12 VanDerWaalsContact NZ-OH 3.12Å; K10-G82 CarbonylContact O-C 3.59Å; K10-G82 WeakPolarHBondContact O-CA 3.41Å; K10-E83 PolarHBondContact O-N 3.36Å
11Y93.3Very high76.4Confident113 Ų113103.5 Ų103.544%0.44354%0.537SS..EExtended strand (participates in β ladder)trans-95.3133.9177.8-66.6-74.6000110.9V9 E83V9-Y11 HydrophobicContact CG1-CE1 4.08Å; V9-Y11 HydrophobicContact CG1-CE2 4.38Å; Y11-E83 CarbonylContact C-O 3.07Å; Y11-E83 VanDerWaalsContact CA-O 3.27Å; Y11-E83 WeakPolarHBondContact CA-O 3.45Å; Y11-E83 HydrophobicContact CD1-CB 3.99Å; Y11-E83 HydrophobicContact CE1-CB 3.84Å
12Y93.7Very high78.6Confident31 Ų3197.9 Ų97.912%0.12251%0.507CS..EExtended strand (participates in β ladder)trans-118.4138.3174.8-62-84.5000110K10 W27 V34 I81 E83 H85K10-Y12 HydrophobicContact CB-CE2 4.13Å; K10-Y12 HydrophobicContact CD-CE1 4.31Å; K10-Y12 HydrophobicContact CD-CE2 4.3Å; K10-Y12 VanDerWaalsContact CD-OH 3.26Å; K10-Y12 WeakPolarHBondContact CD-OH 3.26Å; K10-Y12 WeakPolarHBondContact CE-OH 3.49Å; K10-Y12 HydrophobicContact CG-CE1 4.41Å; K10-Y12 HydrophobicContact CG-CE2 3.96Å; K10-Y12 PolarHBondContact NZ-OH 2.87Å; K10-Y12 VanDerWaalsContact NZ-OH 3.12Å; Y12-W27 HydrophobicContact CD1-CH2 4.18Å; Y12-W27 AromaticContact CD1-CZ3 3.79Å; Y12-W27 HydrophobicContact CD1-CZ3 3.79Å; Y12-W27 AromaticContact CE1-CH2 3.81Å; Y12-W27 HydrophobicContact CE1-CH2 3.81Å; Y12-W27 AromaticContact CE1-CZ3 3.91Å; Y12-W27 HydrophobicContact CE1-CZ3 3.91Å; Y12-W27 HydrophobicContact CG-CZ3 4.28Å; Y12-V34 HydrophobicContact CD2-CB 4.33Å; Y12-V34 HydrophobicContact CD2-CG1 4.43Å; Y12-V34 HydrophobicContact CD2-CG2 4.28Å; Y12-I81 HydrophobicContact CE2-CD1 4.06Å; Y12-I81 HydrophobicContact CE2-CG1 4.14Å; Y12-I81 WeakPolarHBondContact CE2-O 3.49Å; Y12-E83 PolarHBondContact N-O 2.94Å; Y12-H85 WeakPolarHBondContact O-CB 3.33Å; Y12-H85 PolarHBondContact O-N 3.4Å
13T93.3Very high80.3Confident55 Ų5596.5 Ų96.534%0.33749%0.491SS..  trans-79.2156.3174.458.40000110.5E15 E16 I17 H85 D88T13-E15 VanDerWaalsContact C-N 3.27Å; T13-E15 PolarHBondContact O-N 2.95Å; T13-E16 PolarHBondContact O-N 3.41Å; T13-E16 VanDerWaalsContact O-N 3.1Å; T13-E16 PolarHBondContact OG1-N 3.21Å; T13-I17 WeakPolarHBondContact O-CD1 3.48Å; T13-I17 WeakPolarHBondContact O-CG1 3.15Å; T13-I17 PolarHBondContact O-N 2.81Å; T13-I17 VanDerWaalsContact O-N 3.09Å; T13-H85 HydrophobicContact CG2-CB 4.18Å; T13-D88 VanDerWaalsContact CA-OD2 3.25Å; T13-D88 WeakPolarHBondContact CA-OD2 3.26Å; T13-D88 WeakPolarHBondContact CB-OD2 3.43Å
14L90Very high82Confident25 Ų2596.8 Ų96.813%0.13149%0.49CS..Hα-helixtrans-61.2-38.6179.6-171.3138.7000112E16 I17 Q18 L84 D88 L92L14-E16 VanDerWaalsContact C-N 3.28Å; L14-E16 PolarHBondContact O-N 3Å; L14-I17 PolarHBondContact O-N 3.26Å; L14-Q18 HydrophobicContact CD2-CG 4.18Å; L14-Q18 WeakPolarHBondContact O-CB 3.27Å; L14-Q18 VanDerWaalsContact O-CG 3.31Å; L14-Q18 WeakPolarHBondContact O-CG 3.14Å; L14-Q18 PolarHBondContact O-N 2.96Å; L14-L84 HydrophobicContact CB-CD1 4.27Å; L14-D88 HydrophobicContact CB-CB 3.87Å; L14-D88 PolarHBondContact N-OD2 3.08Å; L14-L92 HydrophobicContact CD1-CD2 3.58Å; L14-L92 HydrophobicContact CD1-CG 4.01Å
15E90.4Very high83.9Confident123 Ų12388.7 Ų88.758%0.57546%0.455SS*.Hα-helixtrans-62.1-33.3175.6-68.3173.780.500113T13 K19T13-E15 VanDerWaalsContact C-N 3.27Å; T13-E15 PolarHBondContact O-N 2.95Å; E15-K19 WeakPolarHBondContact O-CE 3.39Å; E15-K19 WeakPolarHBondContact O-CG 3.37Å
16E92.1Very high85.8Confident69 Ų6985.1 Ų85.132%0.32243%0.43SS..Hα-helixtrans-73.1-48.1176.4-174.265.2-179.200110.3T13 L14 Q18 K19 H20T13-E16 PolarHBondContact O-N 3.41Å; T13-E16 VanDerWaalsContact O-N 3.1Å; T13-E16 PolarHBondContact OG1-N 3.21Å; L14-E16 VanDerWaalsContact C-N 3.28Å; L14-E16 PolarHBondContact O-N 3Å; E16-Q18 PolarHBondContact O-N 3.32Å; E16-K19 WeakPolarHBondContact O-CB 3.47Å; E16-K19 PolarHBondContact O-N 3.16Å; E16-K19 IonicContact OE2-NZ 2.77Å; E16-K19 PolarHBondContact OE2-NZ 3.27Å; E16-H20 PolarHBondContact O-CD2 3.24Å; E16-H20 VanDerWaalsContact O-CD2 3.24Å; E16-H20 IonicContact OE1-NE2 3.78Å
17I91.9Very high87.8Confident0 Ų077.9 Ų77.90%039%0.39CS..Hα-helixtrans-58.1-39.6-179.8-61.7159.6000110.8T13 L14 K19 H20 W27 I29 V34 G56 L84T13-I17 WeakPolarHBondContact O-CD1 3.48Å; T13-I17 WeakPolarHBondContact O-CG1 3.15Å; T13-I17 PolarHBondContact O-N 2.81Å; T13-I17 VanDerWaalsContact O-N 3.09Å; L14-I17 PolarHBondContact O-N 3.26Å; I17-K19 PolarHBondContact O-N 3.12Å; I17-H20 WeakPolarHBondContact O-CB 3.45Å; I17-H20 PolarHBondContact O-N 3.4Å; I17-W27 HydrophobicContact CG1-CE3 4.34Å; I17-W27 HydrophobicContact CG2-CB 4.23Å; I17-I29 HydrophobicContact CD1-CD1 3.81Å; I17-I29 HydrophobicContact CD1-CG1 4.02Å; I17-I29 HydrophobicContact CG2-CD1 4.1Å; I17-I29 HydrophobicContact CG2-CG1 4.02Å; I17-V34 HydrophobicContact CD1-CG1 4.39Å; I17-V34 HydrophobicContact CD1-CG2 3.66Å; I17-V34 HydrophobicContact CG1-CG1 4.23Å; I17-V34 HydrophobicContact CG1-CG2 4.34Å; I17-G56 WeakPolarHBondContact O-CA 3.34Å; I17-L84 HydrophobicContact CD1-CD1 3.51Å
18Q90.4Very high89.3Confident101 Ų10171 Ų7147%0.47236%0.358SS..Hα-helixtrans-60.4-25.9176.8-79.5-179.1-24.100114.6L14 E16 H20 N21 G56L14-Q18 HydrophobicContact CD2-CG 4.18Å; L14-Q18 WeakPolarHBondContact O-CB 3.27Å; L14-Q18 VanDerWaalsContact O-CG 3.31Å; L14-Q18 WeakPolarHBondContact O-CG 3.14Å; L14-Q18 PolarHBondContact O-N 2.96Å; E16-Q18 PolarHBondContact O-N 3.32Å; Q18-H20 PolarHBondContact O-N 3.47Å; Q18-N21 PolarHBondContact O-ND2 3.36Å; Q18-G56 WeakPolarHBondContact CG-O 3.28Å
19K91.8Very high90.2Very high127 Ų12766.4 Ų66.455%0.55232%0.32SS*.Hα-helixtrans-73.9-19175.3-61.5169.8-163.6160.90112.3E15 E16 I17 N21E15-K19 WeakPolarHBondContact O-CE 3.39Å; E15-K19 WeakPolarHBondContact O-CG 3.37Å; E16-K19 WeakPolarHBondContact O-CB 3.47Å; E16-K19 PolarHBondContact O-N 3.16Å; E16-K19 IonicContact OE2-NZ 2.77Å; E16-K19 PolarHBondContact OE2-NZ 3.27Å; I17-K19 PolarHBondContact O-N 3.12Å; K19-N21 VanDerWaalsContact C-N 3.3Å; K19-N21 PolarHBondContact O-N 3.47Å
20H90.9Very high90.7Very high35 Ų3563.2 Ų63.216%0.16230%0.301CS..  trans-93.657.7179.1-65.6-84.8000110.9E16 I17 Q18 S25 T26 W27E16-H20 PolarHBondContact O-CD2 3.24Å; E16-H20 VanDerWaalsContact O-CD2 3.24Å; E16-H20 IonicContact OE1-NE2 3.78Å; I17-H20 WeakPolarHBondContact O-CB 3.45Å; I17-H20 PolarHBondContact O-N 3.4Å; Q18-H20 PolarHBondContact O-N 3.47Å; H20-S25 CarbonylContact C-O 3.57Å; H20-S25 WeakPolarHBondContact CA-O 3.48Å; H20-S25 PolarHBondContact ND1-OG 2.84Å; H20-T26 WeakPolarHBondContact O-CA 3.46Å; H20-W27 HydrophobicContact CB-CB 3.85Å; H20-W27 HydrophobicContact CB-CD2 3.62Å; H20-W27 HydrophobicContact CB-CE3 3.96Å; H20-W27 HydrophobicContact CB-CG 3.58Å; H20-W27 AromaticContact CD2-CD2 3.79Å; H20-W27 AromaticContact CD2-CE3 3.42Å; H20-W27 VanDerWaalsContact CD2-CE3 3.42Å; H20-W27 AromaticContact CD2-CH2 3.73Å; H20-W27 AromaticContact CD2-CZ3 3.39Å; H20-W27 WeakPolarHBondContact CD2-CZ3 3.33Å; H20-W27 AromaticContact CE1-CH2 3.77Å; H20-W27 AromaticContact CE1-CZ2 3.69Å; H20-W27 AromaticContact CG-CD2 3.55Å; H20-W27 AromaticContact CG-CE2 3.79Å; H20-W27 AromaticContact CG-CE3 3.68Å; H20-W27 AromaticContact ND1-CE2 3.75Å; H20-W27 AromaticContact ND1-CZ2 3.87Å; H20-W27 AromaticContact NE2-CH2 3.45Å; H20-W27 WeakPolarHBondContact NE2-CH2 3.46Å; H20-W27 AromaticContact NE2-CZ2 3.85Å; H20-W27 AromaticContact NE2-CZ3 3.57Å; H20-W27 PolarHBondContact O-N 2.96Å
21N89.1Confident90.7Very high79 Ų7961.5 Ų61.542%0.42229%0.294SS..EExtended strand (participates in β ladder)trans-117.127.1179.772-2.5000113.5Q18 K19 S25 A55Q18-N21 PolarHBondContact O-ND2 3.36Å; K19-N21 VanDerWaalsContact C-N 3.3Å; K19-N21 PolarHBondContact O-N 3.47Å; N21-S25 PolarHBondContact N-O 2.78Å; N21-A55 HydrophobicContact CB-CB 4.12Å
22H85.3Confident90.6Very high123 Ų12359.7 Ų59.757%0.56929%0.289SS*.EExtended strand (participates in β ladder)trans-116.5158.9-173-61.9-42.9000111.7K24 S25 T26H22-K24 PolarHBondContact O-N 3.04Å; H22-S25 PolarHBondContact N-O 3Å; H22-S25 CarbonylContact O-C 3.53Å; H22-S25 PolarHBondContact O-N 3Å; H22-T26 PolarHBondContact O-OG1 3.44Å
23S78.9Confident90.6Very high69 Ų6961.6 Ų61.648%0.48330%0.299SS..THydrogen-bonded Turntrans-55.7-22.6-178.6-38.30000114.9R52S23-R52 PolarHBondContact OG-NH1 3.03Å
24K83.6Confident90.6Very high191 Ų19159 Ų5983%0.8328%0.282SS*.THydrogen-bonded Turntrans-99.5-6178.7-62.7-176.8-178.6179.20113.6H22 T38H22-K24 PolarHBondContact O-N 3.04Å; K24-T38 WeakPolarHBondContact O-CG2 3.45Å
25S89.3Confident90.8Very high29 Ų2958.5 Ų58.520%0.20328%0.279CS..EExtended strand (participates in β ladder)trans-159.399.1178.1-158.50000109H20 N21 H22 T38H20-S25 CarbonylContact C-O 3.57Å; H20-S25 WeakPolarHBondContact CA-O 3.48Å; H20-S25 PolarHBondContact ND1-OG 2.84Å; N21-S25 PolarHBondContact N-O 2.78Å; H22-S25 PolarHBondContact N-O 3Å; H22-S25 CarbonylContact O-C 3.53Å; H22-S25 PolarHBondContact O-N 3Å; S25-T38 WeakPolarHBondContact CA-OG1 3.34Å
26T93.1Very high91Very high0 Ų055 Ų550%026%0.264CS..EExtended strand (participates in β ladder)trans-120.1107.1-177.7-66.20000109H20 H22 L28 L37 T38 L41 A55H20-T26 WeakPolarHBondContact O-CA 3.46Å; H22-T26 PolarHBondContact O-OG1 3.44Å; T26-L28 HydrophobicContact CG2-CD1 3.5Å; T26-L37 PolarHBondContact O-N 3.34Å; T26-T38 PolarHBondContact N-OG1 3.02Å; T26-L41 HydrophobicContact CG2-CD2 3.81Å; T26-A55 HydrophobicContact CG2-CB 3.6Å
27W95.3Very high91.1Very high22 Ų2252.3 Ų52.38%0.08325%0.252CS..EExtended strand (participates in β ladder)trans-108.9142.3176.9-66.2-1.1000110.8Y12 I17 H20 V34 Y35 D36 G56 I81Y12-W27 HydrophobicContact CD1-CH2 4.18Å; Y12-W27 AromaticContact CD1-CZ3 3.79Å; Y12-W27 HydrophobicContact CD1-CZ3 3.79Å; Y12-W27 AromaticContact CE1-CH2 3.81Å; Y12-W27 HydrophobicContact CE1-CH2 3.81Å; Y12-W27 AromaticContact CE1-CZ3 3.91Å; Y12-W27 HydrophobicContact CE1-CZ3 3.91Å; Y12-W27 HydrophobicContact CG-CZ3 4.28Å; I17-W27 HydrophobicContact CG1-CE3 4.34Å; I17-W27 HydrophobicContact CG2-CB 4.23Å; H20-W27 HydrophobicContact CB-CB 3.85Å; H20-W27 HydrophobicContact CB-CD2 3.62Å; H20-W27 HydrophobicContact CB-CE3 3.96Å; H20-W27 HydrophobicContact CB-CG 3.58Å; H20-W27 AromaticContact CD2-CD2 3.79Å; H20-W27 AromaticContact CD2-CE3 3.42Å; H20-W27 VanDerWaalsContact CD2-CE3 3.42Å; H20-W27 AromaticContact CD2-CH2 3.73Å; H20-W27 AromaticContact CD2-CZ3 3.39Å; H20-W27 WeakPolarHBondContact CD2-CZ3 3.33Å; H20-W27 AromaticContact CE1-CH2 3.77Å; H20-W27 AromaticContact CE1-CZ2 3.69Å; H20-W27 AromaticContact CG-CD2 3.55Å; H20-W27 AromaticContact CG-CE2 3.79Å; H20-W27 AromaticContact CG-CE3 3.68Å; H20-W27 AromaticContact ND1-CE2 3.75Å; H20-W27 AromaticContact ND1-CZ2 3.87Å; H20-W27 AromaticContact NE2-CH2 3.45Å; H20-W27 WeakPolarHBondContact NE2-CH2 3.46Å; H20-W27 AromaticContact NE2-CZ2 3.85Å; H20-W27 AromaticContact NE2-CZ3 3.57Å; H20-W27 PolarHBondContact O-N 2.96Å; W27-V34 HydrophobicContact CB-CG1 4.48Å; W27-V34 HydrophobicContact CE3-CG1 4.13Å; W27-Y35 VanDerWaalsContact CA-O 3.25Å; W27-Y35 WeakPolarHBondContact CA-O 3.49Å; W27-D36 VanDerWaalsContact NE1-CG 3.25Å; W27-D36 PolarHBondContact NE1-OD2 3.01Å; W27-G56 PolarHBondContact O-N 3.3Å; W27-I81 HydrophobicContact CD2-CD1 3.69Å; W27-I81 VanDerWaalsContact CE2-CD1 3.45Å; W27-I81 HydrophobicContact CE3-CD1 3.93Å; W27-I81 HydrophobicContact CG-CD1 4.35Å; W27-I81 HydrophobicContact CH2-CD1 3.78Å; W27-I81 HydrophobicContact CZ2-CD1 3.51Å; W27-I81 HydrophobicContact CZ3-CD1 3.97Å
28L93.9Very high91Very high4 Ų453.9 Ų53.92%0.02126%0.262CS..EExtended strand (participates in β ladder)trans-131.1150.7176.7-67.382000109.9T26 Y35 L37 L51 Q54 A59T26-L28 HydrophobicContact CG2-CD1 3.5Å; L28-Y35 PolarHBondContact N-O 2.97Å; L28-Y35 PolarHBondContact O-N 2.7Å; L28-L37 HydrophobicContact CD1-CB 4.16Å; L28-L37 HydrophobicContact CD1-CD1 3.74Å; L28-L37 HydrophobicContact CD1-CG 4.07Å; L28-L37 HydrophobicContact CD2-CD1 4.3Å; L28-L37 HydrophobicContact CG-CD1 4.46Å; L28-L51 HydrophobicContact CD2-CD2 4.22Å; L28-Q54 HydrophobicContact CD2-CB 3.96Å; L28-A59 HydrophobicContact CD2-CB 3.85Å
29I94.3Very high91Very high0 Ų058 Ų580%028%0.278CS..EExtended strand (participates in β ladder)trans-102.3124.1173.1-51.4163000107.7I17 K33 G57 D58 A59 L84 L92I17-I29 HydrophobicContact CD1-CD1 3.81Å; I17-I29 HydrophobicContact CD1-CG1 4.02Å; I17-I29 HydrophobicContact CG2-CD1 4.1Å; I17-I29 HydrophobicContact CG2-CG1 4.02Å; I29-K33 CarbonylContact C-O 2.98Å; I29-K33 VanDerWaalsContact CA-O 3.27Å; I29-K33 WeakPolarHBondContact CA-O 3.36Å; I29-G57 PolarHBondContact N-O 3.06Å; I29-D58 HydrophobicContact CB-CB 4.28Å; I29-D58 WeakPolarHBondContact O-CA 3.49Å; I29-A59 PolarHBondContact O-N 2.91Å; I29-L84 HydrophobicContact CD1-CD1 4.05Å; I29-L92 HydrophobicContact CD1-CD1 4.28Å; I29-L92 HydrophobicContact CG2-CD1 4.19Å
30L93Very high90.9Very high10 Ų1053.8 Ų53.85%0.05226%0.26CS..EExtended strand (participates in β ladder)trans-127125.1169.9-53.2170.1000108.4H32 K33 Y35 A59 T60 F63L30-H32 PolarHBondContact O-N 2.56Å; L30-K33 PolarHBondContact N-O 2.92Å; L30-K33 WeakPolarHBondContact O-CB 3.3Å; L30-K33 PolarHBondContact O-N 2.97Å; L30-Y35 HydrophobicContact CB-CD2 3.95Å; L30-Y35 HydrophobicContact CB-CE2 3.49Å; L30-Y35 VanDerWaalsContact CB-CE2 3.49Å; L30-Y35 HydrophobicContact CD1-CD2 4.06Å; L30-Y35 HydrophobicContact CD1-CE2 4.05Å; L30-Y35 HydrophobicContact CD1-CG 4.38Å; L30-Y35 HydrophobicContact CG-CD2 3.99Å; L30-Y35 HydrophobicContact CG-CE2 4.01Å; L30-A59 HydrophobicContact CD2-CB 3.86Å; L30-A59 WeakPolarHBondContact CD2-O 3.43Å; L30-T60 WeakPolarHBondContact CA-OG1 3.12Å; L30-F63 HydrophobicContact CD1-CD2 4.09Å; L30-F63 HydrophobicContact CD1-CE2 4.37Å; L30-F63 HydrophobicContact CD1-CG 4.28Å; L30-F63 HydrophobicContact CD2-CB 3.69Å; L30-F63 HydrophobicContact CD2-CD2 4.44Å; L30-F63 HydrophobicContact CD2-CG 4.07Å
31H91.4Very high90.9Very high86 Ų8652.4 Ų52.440%0.39825%0.254SS..THydrogen-bonded Turntrans51.442.2179.1-60.8-78.2000112.9K33 T60 E64H31-K33 PolarHBondContact O-N 3.38Å; H31-T60 VanDerWaalsContact CE1-CG2 3.48Å; H31-T60 WeakPolarHBondContact CE1-CG2 3.43Å; H31-T60 PolarHBondContact N-OG1 3.41Å; H31-E64 IonicContact CE1-OE1 2.72Å; H31-E64 IonicContact NE2-OE1 2.7Å; H31-E64 PolarHBondContact NE2-OE1 3.14Å
32H91.4Very high90.9Very high74 Ų7456.9 Ų56.934%0.34327%0.272SS..THydrogen-bonded Turntrans63.610.2-174.8-46.8120.5000116.4L30 L84L30-H32 PolarHBondContact O-N 2.56Å; H32-L84 PolarHBondContact O-N 2.91Å
33K93.3Very high91.1Very high72 Ų7257.9 Ų57.931%0.31328%0.277SS..EExtended strand (participates in β ladder)trans-101.1145.2173.2-62.1178.8177.9-65.20109.7I29 L30 H31 Y35 I80 E83I29-K33 CarbonylContact C-O 2.98Å; I29-K33 VanDerWaalsContact CA-O 3.27Å; I29-K33 WeakPolarHBondContact CA-O 3.36Å; L30-K33 PolarHBondContact N-O 2.92Å; L30-K33 WeakPolarHBondContact O-CB 3.3Å; L30-K33 PolarHBondContact O-N 2.97Å; H31-K33 PolarHBondContact O-N 3.38Å; K33-Y35 HydrophobicContact CB-CD2 4.4Å; K33-Y35 HydrophobicContact CB-CE2 3.55Å; K33-Y35 VanDerWaalsContact O-CD2 3.3Å; K33-Y35 WeakPolarHBondContact O-CD2 3.4Å; K33-Y35 WeakPolarHBondContact O-CE2 3.25Å; K33-I80 HydrophobicContact CD-CD1 4.06Å; K33-E83 HydrophobicContact CG-CG 4.2Å; K33-E83 IonicContact NZ-OE1 2.75Å; K33-E83 PolarHBondContact NZ-OE1 2.85Å
34V94.3Very high91.7Very high0 Ų055.8 Ų55.80%026%0.26CS..EExtended strand (participates in β ladder)trans-100.4125.2-177.6-173.30000109.1Y12 I17 W27 I80 I81 G82Y12-V34 HydrophobicContact CD2-CB 4.33Å; Y12-V34 HydrophobicContact CD2-CG1 4.43Å; Y12-V34 HydrophobicContact CD2-CG2 4.28Å; I17-V34 HydrophobicContact CD1-CG1 4.39Å; I17-V34 HydrophobicContact CD1-CG2 3.66Å; I17-V34 HydrophobicContact CG1-CG1 4.23Å; I17-V34 HydrophobicContact CG1-CG2 4.34Å; W27-V34 HydrophobicContact CB-CG1 4.48Å; W27-V34 HydrophobicContact CE3-CG1 4.13Å; V34-I80 WeakPolarHBondContact O-CA 3.31Å; V34-I81 HydrophobicContact CB-CG1 4.21Å; V34-I81 HydrophobicContact CG1-CD1 3.91Å; V34-I81 HydrophobicContact CG1-CG1 3.9Å; V34-I81 WeakPolarHBondContact O-CG1 3.44Å; V34-I81 PolarHBondContact O-N 3.04Å; V34-G82 PolarHBondContact N-O 2.85Å
35Y94.2Very high92.1Very high14 Ų1452.8 Ų52.86%0.05526%0.26CS..EExtended strand (participates in β ladder)trans-115131.7-177-63.7-102.3000110.2W27 L28 L30 K33 S76 Y79 I80W27-Y35 VanDerWaalsContact CA-O 3.25Å; W27-Y35 WeakPolarHBondContact CA-O 3.49Å; L28-Y35 PolarHBondContact N-O 2.97Å; L28-Y35 PolarHBondContact O-N 2.7Å; L30-Y35 HydrophobicContact CB-CD2 3.95Å; L30-Y35 HydrophobicContact CB-CE2 3.49Å; L30-Y35 VanDerWaalsContact CB-CE2 3.49Å; L30-Y35 HydrophobicContact CD1-CD2 4.06Å; L30-Y35 HydrophobicContact CD1-CE2 4.05Å; L30-Y35 HydrophobicContact CD1-CG 4.38Å; L30-Y35 HydrophobicContact CG-CD2 3.99Å; L30-Y35 HydrophobicContact CG-CE2 4.01Å; K33-Y35 HydrophobicContact CB-CD2 4.4Å; K33-Y35 HydrophobicContact CB-CE2 3.55Å; K33-Y35 VanDerWaalsContact O-CD2 3.3Å; K33-Y35 WeakPolarHBondContact O-CD2 3.4Å; K33-Y35 WeakPolarHBondContact O-CE2 3.25Å; Y35-S76 WeakPolarHBondContact CD1-O 3.46Å; Y35-S76 WeakPolarHBondContact CE1-O 3.44Å; Y35-Y79 CarbonylContact C-O 3.59Å; Y35-Y79 VanDerWaalsContact CA-O 3.31Å; Y35-Y79 WeakPolarHBondContact CA-O 3.29Å; Y35-I80 HydrophobicContact CD1-CG1 3.71Å; Y35-I80 HydrophobicContact CE1-CD1 3.92Å; Y35-I80 HydrophobicContact CE1-CG1 3.25Å; Y35-I80 HydrophobicContact CE2-CG1 4.37Å; Y35-I80 HydrophobicContact CG-CG1 4.46Å
36D94.4Very high92Very high49 Ų4953.8 Ų53.826%0.26227%0.274SS..EExtended strand (participates in β ladder)trans-95.2101170-169.9-20.8000109.9W27 T38 Y79 I81W27-D36 VanDerWaalsContact NE1-CG 3.25Å; W27-D36 PolarHBondContact NE1-OD2 3.01Å; D36-T38 WeakPolarHBondContact OD1-CB 3.47Å; D36-T38 PolarHBondContact OD1-N 2.83Å; D36-T38 PolarHBondContact OD1-OG1 3.21Å; D36-Y79 PolarHBondContact N-O 2.75Å; D36-Y79 WeakPolarHBondContact O-CD1 3.16Å; D36-I81 HydrophobicContact CB-CD1 4.22Å; D36-I81 HydrophobicContact CB-CG1 4.43Å; D36-I81 HydrophobicContact CB-CG2 3.62Å
37L92.5Very high91.9Very high14 Ų1455.3 Ų55.37%0.07329%0.29CS..  trans-97.210.8179.9-59.4-172.9000112.6T26 L28 K39 F40 L41 L51 Y79T26-L37 PolarHBondContact O-N 3.34Å; L28-L37 HydrophobicContact CD1-CB 4.16Å; L28-L37 HydrophobicContact CD1-CD1 3.74Å; L28-L37 HydrophobicContact CD1-CG 4.07Å; L28-L37 HydrophobicContact CD2-CD1 4.3Å; L28-L37 HydrophobicContact CG-CD1 4.46Å; L37-K39 VanDerWaalsContact C-N 3.25Å; L37-K39 PolarHBondContact O-N 2.91Å; L37-K39 VanDerWaalsContact O-N 3.14Å; L37-F40 HydrophobicContact CB-CB 4.41Å; L37-F40 HydrophobicContact CD2-CB 4.41Å; L37-F40 HydrophobicContact CD2-CD1 4.19Å; L37-F40 CarbonylContact O-C 3.5Å; L37-F40 WeakPolarHBondContact O-CA 3.21Å; L37-F40 PolarHBondContact O-N 3.17Å; L37-L41 WeakPolarHBondContact O-CG 3.31Å; L37-L41 PolarHBondContact O-N 3.45Å; L37-L51 HydrophobicContact CD1-CD1 4.21Å; L37-L51 HydrophobicContact CD1-CD2 3.98Å; L37-Y79 HydrophobicContact CD2-CD2 4.34Å; L37-Y79 HydrophobicContact CD2-CG 4.06Å
38T91.3Very high91.7Very high33 Ų3358.5 Ų58.520%0.20231%0.306CS..THydrogen-bonded Turntrans-52.3-42.7-175-56.50000112.9K24 S25 T26 D36K24-T38 WeakPolarHBondContact O-CG2 3.45Å; S25-T38 WeakPolarHBondContact CA-OG1 3.34Å; T26-T38 PolarHBondContact N-OG1 3.02Å; D36-T38 WeakPolarHBondContact OD1-CB 3.47Å; D36-T38 PolarHBondContact OD1-N 2.83Å; D36-T38 PolarHBondContact OD1-OG1 3.21Å
39K89.6Confident91.5Very high188 Ų18864.7 Ų64.782%0.81734%0.335SS*.THydrogen-bonded Turntrans-82.4-15.7178.6-63.9-176-179.5176.30113.5L37L37-K39 VanDerWaalsContact C-N 3.25Å; L37-K39 PolarHBondContact O-N 2.91Å; L37-K39 VanDerWaalsContact O-N 3.14Å
40F90.6Very high91.4Very high37 Ų3767.8 Ų67.816%0.16235%0.353CS..THydrogen-bonded Turntrans-96.8-8.4-175.3-173.8-109.8000112.7L37 E42 E43 H44 L51 Y79L37-F40 HydrophobicContact CB-CB 4.41Å; L37-F40 HydrophobicContact CD2-CB 4.41Å; L37-F40 HydrophobicContact CD2-CD1 4.19Å; L37-F40 CarbonylContact O-C 3.5Å; L37-F40 WeakPolarHBondContact O-CA 3.21Å; L37-F40 PolarHBondContact O-N 3.17Å; F40-E42 VanDerWaalsContact C-N 3.34Å; F40-E42 PolarHBondContact O-N 2.87Å; F40-E43 HydrophobicContact CD2-CB 3.84Å; F40-E43 HydrophobicContact CE2-CB 4.03Å; F40-E43 PolarHBondContact O-N 2.97Å; F40-E43 VanDerWaalsContact O-N 3.13Å; F40-H44 HydrophobicContact CD1-CB 4.23Å; F40-H44 HydrophobicContact CE1-CB 3.86Å; F40-H44 AromaticContact CE1-CD2 3.69Å; F40-H44 HydrophobicContact CZ-CB 4.33Å; F40-H44 PolarHBondContact O-N 2.83Å; F40-L51 HydrophobicContact CD1-CD1 4.4Å; F40-Y79 HydrophobicContact CB-CE1 4.11Å; F40-Y79 HydrophobicContact CD2-CE2 4.3Å; F40-Y79 HydrophobicContact CG-CE2 4.41Å
41L89.7Confident91.3Very high7 Ų768.1 Ų68.14%0.03736%0.355CS..THydrogen-bonded Turntrans-50.3-50.7-179.5-70.1174.6000113T26 L37 E48 L51T26-L41 HydrophobicContact CG2-CD2 3.81Å; L37-L41 WeakPolarHBondContact O-CG 3.31Å; L37-L41 PolarHBondContact O-N 3.45Å; L41-E48 HydrophobicContact CB-CB 4.18Å; L41-E48 WeakPolarHBondContact O-CB 3.25Å; L41-L51 HydrophobicContact CD2-CB 3.78Å; L41-L51 HydrophobicContact CD2-CD1 4.06Å
42E88.9Confident91.3Very high173 Ų17369.5 Ų69.581%0.80836%0.357SS*.THydrogen-bonded Turntrans-78.1-22.9-177-58.7-176.396.100112.8F40F40-E42 VanDerWaalsContact C-N 3.34Å; F40-E42 PolarHBondContact O-N 2.87Å
43E90.1Very high91.2Very high143 Ų14372.5 Ų72.567%0.66837%0.371SS*.THydrogen-bonded Turntrans-89.2-8.3-179-63.2-69.910800112.2F40 P45F40-E43 HydrophobicContact CD2-CB 3.84Å; F40-E43 HydrophobicContact CE2-CB 4.03Å; F40-E43 PolarHBondContact O-N 2.97Å; F40-E43 VanDerWaalsContact O-N 3.13Å; E43-P45 VanDerWaalsContact O-CD 3.29Å; E43-P45 WeakPolarHBondContact O-CD 3.44Å
44H91.7Very high91.1Very high26 Ų2671.9 Ų71.912%0.1237%0.369CS..  trans-69.4119.3-178.6-178.4-127.4000110.8F40 G46 G47 L51 H68F40-H44 HydrophobicContact CD1-CB 4.23Å; F40-H44 HydrophobicContact CE1-CB 3.86Å; F40-H44 AromaticContact CE1-CD2 3.69Å; F40-H44 HydrophobicContact CZ-CB 4.33Å; F40-H44 PolarHBondContact O-N 2.83Å; H44-G46 PolarHBondContact O-N 2.77Å; H44-G46 VanDerWaalsContact O-N 3.1Å; H44-G47 PolarHBondContact ND1-O 2.98Å; H44-G47 PolarHBondContact O-N 3.5Å; H44-L51 HydrophobicContact CB-CD1 3.6Å; H44-L51 HydrophobicContact CB-CG 4.48Å; H44-H68 AromaticContact NE2-NE2 3.94Å
45P91Very high91Very high128 Ų12872.6 Ų72.683%0.83138%0.376SS*.THydrogen-bonded Turntrans-61.9-23.6-177.5-24.935.2000114.5E43 G47E43-P45 VanDerWaalsContact O-CD 3.29Å; E43-P45 WeakPolarHBondContact O-CD 3.44Å; P45-G47 VanDerWaalsContact C-N 3.3Å
46G88.1Confident90.9Very high50 Ų5072.2 Ų72.252%0.51538%0.375SS..THydrogen-bonded Turntrans-83.70.2174.700000114.6H44H44-G46 PolarHBondContact O-N 2.77Å; H44-G46 VanDerWaalsContact O-N 3.1Å
47G91.3Very high90.7Very high32 Ų3271 Ų7133%0.3338%0.375SS..  trans88.8161.2-176.900000114.1H44 P45 V50H44-G47 PolarHBondContact ND1-O 2.98Å; H44-G47 PolarHBondContact O-N 3.5Å; P45-G47 VanDerWaalsContact C-N 3.3Å; G47-V50 WeakPolarHBondContact O-CG2 3.5Å
48E91Very high90.8Very high89 Ų8972.7 Ų72.742%0.41638%0.384SS..Hα-helixtrans-75.4-27.4-178.865.3170.3132.700113.5L41 V50 L51 R52L41-E48 HydrophobicContact CB-CB 4.18Å; L41-E48 WeakPolarHBondContact O-CB 3.25Å; E48-V50 PolarHBondContact O-N 3.29Å; E48-L51 PolarHBondContact O-N 2.89Å; E48-R52 PolarHBondContact O-N 2.97Å
49E89.9Confident90.8Very high133 Ų13371.3 Ų71.362%0.62138%0.376SS*.Hα-helixtrans-58.4-50.1-174.5-175.6105.480.800110.6L51 R52 E53E49-L51 PolarHBondContact O-N 3.31Å; E49-R52 WeakPolarHBondContact O-CA 3.31Å; E49-R52 WeakPolarHBondContact O-CB 3.27Å; E49-R52 PolarHBondContact O-N 3.15Å; E49-E53 HydrophobicContact CG-CG 4.5Å; E49-E53 WeakPolarHBondContact O-CG 3.18Å; E49-E53 PolarHBondContact O-N 3.03Å
50V91.1Very high91Very high65 Ų6563.5 Ų63.539%0.39434%0.344SS..Hα-helixtrans-62.9-29.1-178.4-60.90000112.9G47 E48G47-V50 WeakPolarHBondContact O-CG2 3.5Å; E48-V50 PolarHBondContact O-N 3.29Å
51L91.8Very high91Very high18 Ų1869.4 Ų69.49%0.09437%0.372CS..Hα-helixtrans-77.9-35.9174.9-63.1-177.7000111.5L28 L37 F40 L41 H44 E48 E49 Q54 A55L28-L51 HydrophobicContact CD2-CD2 4.22Å; L37-L51 HydrophobicContact CD1-CD1 4.21Å; L37-L51 HydrophobicContact CD1-CD2 3.98Å; F40-L51 HydrophobicContact CD1-CD1 4.4Å; L41-L51 HydrophobicContact CD2-CB 3.78Å; L41-L51 HydrophobicContact CD2-CD1 4.06Å; H44-L51 HydrophobicContact CB-CD1 3.6Å; H44-L51 HydrophobicContact CB-CG 4.48Å; E48-L51 PolarHBondContact O-N 2.89Å; E49-L51 PolarHBondContact O-N 3.31Å; L51-Q54 CarbonylContact O-C 3.6Å; L51-Q54 PolarHBondContact O-N 2.84Å; L51-A55 PolarHBondContact O-N 3.04Å; L51-A55 VanDerWaalsContact O-N 3.1Å
52R90.8Very high91Very high115 Ų11572.5 Ų72.543%0.43439%0.389SS..Hα-helixtrans-69.5-37.8177.1-79.5179.158.1156.1-4.1112.7S23 E48 E49 Q54 A55S23-R52 PolarHBondContact OG-NH1 3.03Å; E48-R52 PolarHBondContact O-N 2.97Å; E49-R52 WeakPolarHBondContact O-CA 3.31Å; E49-R52 WeakPolarHBondContact O-CB 3.27Å; E49-R52 PolarHBondContact O-N 3.15Å; R52-Q54 PolarHBondContact O-N 3.01Å; R52-A55 VanDerWaalsContact O-CB 3.28Å; R52-A55 WeakPolarHBondContact O-CB 3.2Å; R52-A55 PolarHBondContact O-N 3.07Å; R52-A55 VanDerWaalsContact O-N 3.17Å
53E90.2Very high91.2Very high136 Ų13665.7 Ų65.764%0.63636%0.356SS*.Hα-helixtrans-61.3-31.5176.3-72-179.2106.400112E49E49-E53 HydrophobicContact CG-CG 4.5Å; E49-E53 WeakPolarHBondContact O-CG 3.18Å; E49-E53 PolarHBondContact O-N 3.03Å
54Q91.8Very high91.3Very high59 Ų5963 Ų6328%0.27634%0.344SS..THydrogen-bonded Turntrans-99.25.4178.6-56.5-55.2-49.700113.6L28 L51 R52 G56 G57 A59L28-Q54 HydrophobicContact CD2-CB 3.96Å; L51-Q54 CarbonylContact O-C 3.6Å; L51-Q54 PolarHBondContact O-N 2.84Å; R52-Q54 PolarHBondContact O-N 3.01Å; Q54-G56 PolarHBondContact O-N 2.98Å; Q54-G57 PolarHBondContact O-N 3.13Å; Q54-A59 HydrophobicContact CB-CB 3.74Å; Q54-A59 HydrophobicContact CG-CB 4.12Å
55A92.1Very high91.3Very high16 Ų1668.4 Ų68.413%0.13237%0.374CS..THydrogen-bonded Turntrans-67135.6-17700000111.4N21 T26 L51 R52 G57N21-A55 HydrophobicContact CB-CB 4.12Å; T26-A55 HydrophobicContact CG2-CB 3.6Å; L51-A55 PolarHBondContact O-N 3.04Å; L51-A55 VanDerWaalsContact O-N 3.1Å; R52-A55 VanDerWaalsContact O-CB 3.28Å; R52-A55 WeakPolarHBondContact O-CB 3.2Å; R52-A55 PolarHBondContact O-N 3.07Å; R52-A55 VanDerWaalsContact O-N 3.17Å; A55-G57 VanDerWaalsContact C-N 3.27Å
56G91.2Very high91.4Very high5 Ų567.2 Ų67.25%0.05236%0.364CS..THydrogen-bonded Turntrans779-176.400000114.5I17 Q18 W27 Q54I17-G56 WeakPolarHBondContact O-CA 3.34Å; Q18-G56 WeakPolarHBondContact CG-O 3.28Å; W27-G56 PolarHBondContact O-N 3.3Å; Q54-G56 PolarHBondContact O-N 2.98Å
57G90.9Very high91.6Very high24 Ų2467.5 Ų67.525%0.24737%0.367CS..SBendtrans-130.5-175.9-177.100000114.3I29 Q54 A55I29-G57 PolarHBondContact N-O 3.06Å; Q54-G57 PolarHBondContact O-N 3.13Å; A55-G57 VanDerWaalsContact C-N 3.27Å
58D93.3Very high91.7Very high49 Ų4968.6 Ų68.626%0.26236%0.364SS..BIsolated β-bridgetrans-87.5123.5168.5-175.1-88.5000110.3I29 T60 L92I29-D58 HydrophobicContact CB-CB 4.28Å; I29-D58 WeakPolarHBondContact O-CA 3.49Å; D58-T60 VanDerWaalsContact CG-OG1 3.27Å; D58-T60 WeakPolarHBondContact OD1-CB 3.47Å; D58-T60 PolarHBondContact OD1-N 3.25Å; D58-T60 PolarHBondContact OD1-OG1 2.94Å; D58-T60 VanDerWaalsContact OD1-OG1 3.06Å; D58-T60 PolarHBondContact OD2-OG1 3.34Å; D58-L92 HydrophobicContact CB-CD1 4Å; D58-L92 HydrophobicContact CB-CD2 3.7Å; D58-L92 HydrophobicContact CB-CG 4.39Å
59A93.1Very high91.8Very high5 Ų568.5 Ų68.54%0.04137%0.372CS..  trans-114.518.1-179.900000111.1L28 I29 L30 Q54 E61 N62 F63L28-A59 HydrophobicContact CD2-CB 3.85Å; I29-A59 PolarHBondContact O-N 2.91Å; L30-A59 HydrophobicContact CD2-CB 3.86Å; L30-A59 WeakPolarHBondContact CD2-O 3.43Å; Q54-A59 HydrophobicContact CB-CB 3.74Å; Q54-A59 HydrophobicContact CG-CB 4.12Å; A59-E61 VanDerWaalsContact C-N 3.31Å; A59-E61 PolarHBondContact O-N 2.9Å; A59-N62 PolarHBondContact O-N 3.42Å; A59-F63 VanDerWaalsContact O-CB 3.31Å; A59-F63 WeakPolarHBondContact O-CB 3.45Å; A59-F63 PolarHBondContact O-N 3.23Å
60T92.4Very high91.9Very high24 Ų2467.5 Ų67.515%0.14738%0.375CS..Hα-helixtrans-61.8-42.9-173.9-58.20000110.6L30 H31 D58 F63 E64L30-T60 WeakPolarHBondContact CA-OG1 3.12Å; H31-T60 VanDerWaalsContact CE1-CG2 3.48Å; H31-T60 WeakPolarHBondContact CE1-CG2 3.43Å; H31-T60 PolarHBondContact N-OG1 3.41Å; D58-T60 VanDerWaalsContact CG-OG1 3.27Å; D58-T60 WeakPolarHBondContact OD1-CB 3.47Å; D58-T60 PolarHBondContact OD1-N 3.25Å; D58-T60 PolarHBondContact OD1-OG1 2.94Å; D58-T60 VanDerWaalsContact OD1-OG1 3.06Å; D58-T60 PolarHBondContact OD2-OG1 3.34Å; T60-F63 PolarHBondContact O-N 3.2Å; T60-E64 HydrophobicContact CG2-CG 4.49Å; T60-E64 VanDerWaalsContact O-CG 3.32Å; T60-E64 WeakPolarHBondContact O-CG 3.5Å; T60-E64 PolarHBondContact O-N 2.75Å; T60-E64 VanDerWaalsContact O-N 3.1Å
61E90.4Very high92Very high160 Ų16069.7 Ų69.775%0.74839%0.385SS*.Hα-helixtrans-61.2-52.3178-173.7174.794.300111.5A59 F63 E64 D65A59-E61 VanDerWaalsContact C-N 3.31Å; A59-E61 PolarHBondContact O-N 2.9Å; E61-F63 VanDerWaalsContact C-N 3.29Å; E61-F63 PolarHBondContact O-N 2.72Å; E61-E64 PolarHBondContact O-N 2.66Å; E61-D65 WeakPolarHBondContact O-CB 3.46Å; E61-D65 PolarHBondContact O-N 2.91Å
62N90.9Very high91.9Very high73 Ų7370 Ų7039%0.3939%0.391SS..Hα-helixtrans-59.6-39.5178.4-6183.1000112.3A59 V66A59-N62 PolarHBondContact O-N 3.42Å; N62-V66 VanDerWaalsContact O-CG2 3.25Å; N62-V66 WeakPolarHBondContact O-CG2 3.48Å; N62-V66 PolarHBondContact O-N 2.76Å; N62-V66 VanDerWaalsContact O-N 3.17Å
63F91.9Very high91.9Very high29 Ų2969.4 Ų69.413%0.12739%0.388CS..Hα-helixtrans-65.7-40.8-179.3-177.6-97.3000112.7L30 A59 T60 E61 H68 R73L30-F63 HydrophobicContact CD1-CD2 4.09Å; L30-F63 HydrophobicContact CD1-CE2 4.37Å; L30-F63 HydrophobicContact CD1-CG 4.28Å; L30-F63 HydrophobicContact CD2-CB 3.69Å; L30-F63 HydrophobicContact CD2-CD2 4.44Å; L30-F63 HydrophobicContact CD2-CG 4.07Å; A59-F63 VanDerWaalsContact O-CB 3.31Å; A59-F63 WeakPolarHBondContact O-CB 3.45Å; A59-F63 PolarHBondContact O-N 3.23Å; T60-F63 PolarHBondContact O-N 3.2Å; E61-F63 VanDerWaalsContact C-N 3.29Å; E61-F63 PolarHBondContact O-N 2.72Å; F63-H68 AromaticContact CD2-CE1 3.6Å; F63-H68 AromaticContact CD2-CG 3.92Å; F63-H68 AromaticContact CD2-ND1 3.33Å; F63-H68 VanDerWaalsContact CD2-ND1 3.33Å; F63-H68 WeakPolarHBondContact CD2-ND1 3.41Å; F63-H68 HydrophobicContact CE1-CB 4.34Å; F63-H68 HydrophobicContact CE2-CB 3.87Å; F63-H68 AromaticContact CE2-CD2 3.94Å; F63-H68 AromaticContact CE2-CE1 3.84Å; F63-H68 AromaticContact CE2-CG 3.47Å; F63-H68 VanDerWaalsContact CE2-CG 3.47Å; F63-H68 AromaticContact CE2-ND1 3.41Å; F63-H68 WeakPolarHBondContact CE2-ND1 3.31Å; F63-H68 AromaticContact CG-ND1 3.91Å; F63-H68 HydrophobicContact CZ-CB 3.73Å; F63-H68 AromaticContact CZ-CG 3.89Å; F63-H68 PolarHBondContact O-ND1 3.4Å; F63-H68 VanDerWaalsContact O-ND1 3.1Å; F63-R73 HydrophobicContact CE1-CG 3.96Å; F63-R73 HydrophobicContact CZ-CG 3.82Å
64E92.1Very high92Very high86 Ų8668.2 Ų68.240%0.40238%0.383SS..Hα-helixtrans-77.2-36178.8-62.6-69.412300112H31 T60 E61 V66 G67 R73H31-E64 IonicContact CE1-OE1 2.72Å; H31-E64 IonicContact NE2-OE1 2.7Å; H31-E64 PolarHBondContact NE2-OE1 3.14Å; T60-E64 HydrophobicContact CG2-CG 4.49Å; T60-E64 VanDerWaalsContact O-CG 3.32Å; T60-E64 WeakPolarHBondContact O-CG 3.5Å; T60-E64 PolarHBondContact O-N 2.75Å; T60-E64 VanDerWaalsContact O-N 3.1Å; E61-E64 PolarHBondContact O-N 2.66Å; E64-V66 PolarHBondContact O-N 2.86Å; E64-G67 PolarHBondContact O-N 2.94Å; E64-G67 VanDerWaalsContact O-N 3.15Å; E64-R73 IonicContact OE1-CZ 3.72Å; E64-R73 IonicContact OE1-NE 3.87Å; E64-R73 IonicContact OE1-NH2 2.91Å; E64-R73 PolarHBondContact OE1-NH2 3.17Å; E64-R73 IonicContact OE2-NH2 2.76Å; E64-R73 PolarHBondContact OE2-NH2 3.32Å
65D92.8Very high91.9Very high141 Ų14169.7 Ų69.775%0.75439%0.391SS*.Hα-helixtrans-62.2-41.6176.8-175.5-105.1000112.2E61 G67E61-D65 WeakPolarHBondContact O-CB 3.46Å; E61-D65 PolarHBondContact O-N 2.91Å; D65-G67 PolarHBondContact O-N 3.24Å
66V92.4Very high91.8Very high102 Ų10269.8 Ų69.862%0.61839%0.391SS*.Hα-helixtrans-66.2-27.8176.1171.90000112.1N62 E64N62-V66 VanDerWaalsContact O-CG2 3.25Å; N62-V66 WeakPolarHBondContact O-CG2 3.48Å; N62-V66 PolarHBondContact O-N 2.76Å; N62-V66 VanDerWaalsContact O-N 3.17Å; E64-V66 PolarHBondContact O-N 2.86Å
67G92.1Very high91.7Very high57 Ų5775 Ų7559%0.58841%0.411SS*.THydrogen-bonded Turntrans72.152.1177.900000114.1E64 D65 S69E64-G67 PolarHBondContact O-N 2.94Å; E64-G67 VanDerWaalsContact O-N 3.15Å; D65-G67 PolarHBondContact O-N 3.24Å; G67-S69 PolarHBondContact O-N 3.16Å
68H93.1Very high91.7Very high55 Ų5579.4 Ų79.426%0.25543%0.434SS..  trans-56.2136.3178.3-73.585.1000113.2H44 F63 A72 R73H44-H68 AromaticContact NE2-NE2 3.94Å; F63-H68 AromaticContact CD2-CE1 3.6Å; F63-H68 AromaticContact CD2-CG 3.92Å; F63-H68 AromaticContact CD2-ND1 3.33Å; F63-H68 VanDerWaalsContact CD2-ND1 3.33Å; F63-H68 WeakPolarHBondContact CD2-ND1 3.41Å; F63-H68 HydrophobicContact CE1-CB 4.34Å; F63-H68 HydrophobicContact CE2-CB 3.87Å; F63-H68 AromaticContact CE2-CD2 3.94Å; F63-H68 AromaticContact CE2-CE1 3.84Å; F63-H68 AromaticContact CE2-CG 3.47Å; F63-H68 VanDerWaalsContact CE2-CG 3.47Å; F63-H68 AromaticContact CE2-ND1 3.41Å; F63-H68 WeakPolarHBondContact CE2-ND1 3.31Å; F63-H68 AromaticContact CG-ND1 3.91Å; F63-H68 HydrophobicContact CZ-CB 3.73Å; F63-H68 AromaticContact CZ-CG 3.89Å; F63-H68 PolarHBondContact O-ND1 3.4Å; F63-H68 VanDerWaalsContact O-ND1 3.1Å; H68-A72 HydrophobicContact CB-CB 4.23Å; H68-R73 HydrophobicContact CB-CG 4.41Å
69S93.9Very high91.6Very high86 Ų8680.6 Ų80.660%0.60144%0.435SS*.  trans-56.2153.6175.7-61.30000112.8G67 D71 A72 R73G67-S69 PolarHBondContact O-N 3.16Å; S69-D71 PolarHBondContact O-N 3.16Å; S69-A72 WeakPolarHBondContact O-CB 3.27Å; S69-A72 PolarHBondContact O-N 2.96Å; S69-R73 WeakPolarHBondContact O-CG 3.36Å; S69-R73 PolarHBondContact O-N 3.37Å
70T92.3Very high91.6Very high112 Ų11283.2 Ų83.269%0.68745%0.448SS*.Hα-helixtrans-53.5-39.7177.4-47.90000112.7R73 E74T70-R73 WeakPolarHBondContact O-CB 3.3Å; T70-R73 PolarHBondContact O-N 2.98Å; T70-E74 VanDerWaalsContact O-CG 3.26Å; T70-E74 WeakPolarHBondContact O-CG 3.43Å; T70-E74 PolarHBondContact O-N 3.1Å
71D91.8Very high91.6Very high111 Ų11184.6 Ų84.659%0.59445%0.454SS*.Hα-helixtrans-62.1-43.8176.9-172.7-99.5000112.2S69 R73 E74 M75S69-D71 PolarHBondContact O-N 3.16Å; D71-R73 VanDerWaalsContact C-N 3.3Å; D71-R73 PolarHBondContact O-N 2.89Å; D71-E74 WeakPolarHBondContact O-CB 3.42Å; D71-E74 PolarHBondContact O-N 3.43Å; D71-E74 VanDerWaalsContact O-N 3.08Å; D71-M75 WeakPolarHBondContact O-CG 3.33Å; D71-M75 PolarHBondContact O-N 2.98Å
72A90.7Very high91.8Very high26 Ų2677.3 Ų77.322%0.21542%0.421CS..Hα-helixtrans-63-37.3174.900000112H68 S69 E74 M75 S76H68-A72 HydrophobicContact CB-CB 4.23Å; S69-A72 WeakPolarHBondContact O-CB 3.27Å; S69-A72 PolarHBondContact O-N 2.96Å; A72-E74 VanDerWaalsContact C-N 3.3Å; A72-E74 PolarHBondContact O-N 2.99Å; A72-M75 PolarHBondContact O-N 3.44Å; A72-S76 PolarHBondContact O-N 2.86Å
73R91.5Very high91.9Very high102 Ų10275.6 Ų75.639%0.38541%0.411SS..Hα-helixtrans-69.1-27.4174.5-60.5178.7104.2-137.97.1112.7F63 E64 H68 S69 T70 D71 S76F63-R73 HydrophobicContact CE1-CG 3.96Å; F63-R73 HydrophobicContact CZ-CG 3.82Å; E64-R73 IonicContact OE1-CZ 3.72Å; E64-R73 IonicContact OE1-NE 3.87Å; E64-R73 IonicContact OE1-NH2 2.91Å; E64-R73 PolarHBondContact OE1-NH2 3.17Å; E64-R73 IonicContact OE2-NH2 2.76Å; E64-R73 PolarHBondContact OE2-NH2 3.32Å; H68-R73 HydrophobicContact CB-CG 4.41Å; S69-R73 WeakPolarHBondContact O-CG 3.36Å; S69-R73 PolarHBondContact O-N 3.37Å; T70-R73 WeakPolarHBondContact O-CB 3.3Å; T70-R73 PolarHBondContact O-N 2.98Å; D71-R73 VanDerWaalsContact C-N 3.3Å; D71-R73 PolarHBondContact O-N 2.89Å; R73-S76 PolarHBondContact O-OG 3.19Å
74E91.4Very high92Very high111 Ų11174.2 Ų74.252%0.51941%0.405SS..Hα-helixtrans-76.4-45.2173-66.6-115.986.300110.7T70 D71 A72 S76 K77T70-E74 VanDerWaalsContact O-CG 3.26Å; T70-E74 WeakPolarHBondContact O-CG 3.43Å; T70-E74 PolarHBondContact O-N 3.1Å; D71-E74 WeakPolarHBondContact O-CB 3.42Å; D71-E74 PolarHBondContact O-N 3.43Å; D71-E74 VanDerWaalsContact O-N 3.08Å; A72-E74 VanDerWaalsContact C-N 3.3Å; A72-E74 PolarHBondContact O-N 2.99Å; E74-S76 VanDerWaalsContact C-N 3.29Å; E74-S76 PolarHBondContact O-N 3.2Å; E74-K77 WeakPolarHBondContact O-CB 3.41Å; E74-K77 PolarHBondContact O-N 3.44Å; E74-K77 VanDerWaalsContact O-N 3.16Å; E74-K77 IonicContact OE1-NZ 2.85Å; E74-K77 PolarHBondContact OE1-NZ 2.9Å
75M89.6Confident92Very high90 Ų9073 Ų7344%0.44340%0.399SS..Hα-helixtrans-59.2-40.3176.3-72-163.4-61.400112.1D71 A72 K77 T78 Y79D71-M75 WeakPolarHBondContact O-CG 3.33Å; D71-M75 PolarHBondContact O-N 2.98Å; A72-M75 PolarHBondContact O-N 3.44Å; M75-K77 PolarHBondContact O-N 2.83Å; M75-K77 VanDerWaalsContact O-N 3.16Å; M75-T78 VanDerWaalsContact O-CB 3.27Å; M75-T78 WeakPolarHBondContact O-CB 3.36Å; M75-T78 PolarHBondContact O-N 3.21Å; M75-T78 PolarHBondContact O-OG1 3.12Å; M75-T78 VanDerWaalsContact O-OG1 3.07Å; M75-Y79 WeakPolarHBondContact O-CD2 3.48Å
76S89Confident91.8Very high18 Ų1869.4 Ų69.413%0.12638%0.383CS..Hα-helixtrans-56.9-32.8179.473.90000112.3Y35 A72 R73 E74 T78 Y79Y35-S76 WeakPolarHBondContact CD1-O 3.46Å; Y35-S76 WeakPolarHBondContact CE1-O 3.44Å; A72-S76 PolarHBondContact O-N 2.86Å; R73-S76 PolarHBondContact O-OG 3.19Å; E74-S76 VanDerWaalsContact C-N 3.29Å; E74-S76 PolarHBondContact O-N 3.2Å; S76-T78 PolarHBondContact O-N 3.26Å; S76-T78 VanDerWaalsContact O-N 3.15Å; S76-Y79 PolarHBondContact O-N 2.82Å
77K90.1Very high91.6Very high113 Ų11369.8 Ų69.849%0.49138%0.382SS..G310 helixtrans-59.8-28178.7-59.9171.5-170.8168.30112.9E74 M75 Y79 I80E74-K77 WeakPolarHBondContact O-CB 3.41Å; E74-K77 PolarHBondContact O-N 3.44Å; E74-K77 VanDerWaalsContact O-N 3.16Å; E74-K77 IonicContact OE1-NZ 2.85Å; E74-K77 PolarHBondContact OE1-NZ 2.9Å; M75-K77 PolarHBondContact O-N 2.83Å; M75-K77 VanDerWaalsContact O-N 3.16Å; K77-Y79 PolarHBondContact O-N 3.41Å; K77-I80 HydrophobicContact CB-CD1 4.09Å; K77-I80 HydrophobicContact CG-CD1 4.37Å; K77-I80 WeakPolarHBondContact O-CG1 3.32Å; K77-I80 PolarHBondContact O-N 2.77Å
78T90.6Very high91.3Very high117 Ų11767.4 Ų67.472%0.71836%0.356SS*.G310 helixtrans-67.7-21.3178-430000112.3M75 S76M75-T78 VanDerWaalsContact O-CB 3.27Å; M75-T78 WeakPolarHBondContact O-CB 3.36Å; M75-T78 PolarHBondContact O-N 3.21Å; M75-T78 PolarHBondContact O-OG1 3.12Å; M75-T78 VanDerWaalsContact O-OG1 3.07Å; S76-T78 PolarHBondContact O-N 3.26Å; S76-T78 VanDerWaalsContact O-N 3.15Å
79Y91.8Very high90.9Very high75 Ų7569 Ų6929%0.29436%0.36SS..G310 helixtrans-97.95.4-179.2-59.6-78.9000113Y35 D36 L37 F40 M75 S76 K77 I81Y35-Y79 CarbonylContact C-O 3.59Å; Y35-Y79 VanDerWaalsContact CA-O 3.31Å; Y35-Y79 WeakPolarHBondContact CA-O 3.29Å; D36-Y79 PolarHBondContact N-O 2.75Å; D36-Y79 WeakPolarHBondContact O-CD1 3.16Å; L37-Y79 HydrophobicContact CD2-CD2 4.34Å; L37-Y79 HydrophobicContact CD2-CG 4.06Å; F40-Y79 HydrophobicContact CB-CE1 4.11Å; F40-Y79 HydrophobicContact CD2-CE2 4.3Å; F40-Y79 HydrophobicContact CG-CE2 4.41Å; M75-Y79 WeakPolarHBondContact O-CD2 3.48Å; S76-Y79 PolarHBondContact O-N 2.82Å; K77-Y79 PolarHBondContact O-N 3.41Å; Y79-I81 PolarHBondContact O-N 3.06Å
80I92.8Very high90.2Very high60 Ų6068.2 Ų68.231%0.30835%0.353SS..EExtended strand (participates in β ladder)trans-70.6124177-64.5168.4000109K33 V34 Y35 K77K33-I80 HydrophobicContact CD-CD1 4.06Å; V34-I80 WeakPolarHBondContact O-CA 3.31Å; Y35-I80 HydrophobicContact CD1-CG1 3.71Å; Y35-I80 HydrophobicContact CE1-CD1 3.92Å; Y35-I80 HydrophobicContact CE1-CG1 3.25Å; Y35-I80 HydrophobicContact CE2-CG1 4.37Å; Y35-I80 HydrophobicContact CG-CG1 4.46Å; K77-I80 HydrophobicContact CB-CD1 4.09Å; K77-I80 HydrophobicContact CG-CD1 4.37Å; K77-I80 WeakPolarHBondContact O-CG1 3.32Å; K77-I80 PolarHBondContact O-N 2.77Å
81I93.3Very high89.4Confident53 Ų5368.3 Ų68.327%0.27234%0.343SS..EExtended strand (participates in β ladder)trans-106.9-9.717558.3162000112.8Y12 W27 V34 D36 Y79Y12-I81 HydrophobicContact CE2-CD1 4.06Å; Y12-I81 HydrophobicContact CE2-CG1 4.14Å; Y12-I81 WeakPolarHBondContact CE2-O 3.49Å; W27-I81 HydrophobicContact CD2-CD1 3.69Å; W27-I81 VanDerWaalsContact CE2-CD1 3.45Å; W27-I81 HydrophobicContact CE3-CD1 3.93Å; W27-I81 HydrophobicContact CG-CD1 4.35Å; W27-I81 HydrophobicContact CH2-CD1 3.78Å; W27-I81 HydrophobicContact CZ2-CD1 3.51Å; W27-I81 HydrophobicContact CZ3-CD1 3.97Å; V34-I81 HydrophobicContact CB-CG1 4.21Å; V34-I81 HydrophobicContact CG1-CD1 3.91Å; V34-I81 HydrophobicContact CG1-CG1 3.9Å; V34-I81 WeakPolarHBondContact O-CG1 3.44Å; V34-I81 PolarHBondContact O-N 3.04Å; D36-I81 HydrophobicContact CB-CD1 4.22Å; D36-I81 HydrophobicContact CB-CG1 4.43Å; D36-I81 HydrophobicContact CB-CG2 3.62Å; Y79-I81 PolarHBondContact O-N 3.06Å
82G93.1Very high88.5Confident6 Ų665.4 Ų65.46%0.06233%0.327CS..EExtended strand (participates in β ladder)trans164.1-160.7-178.600000113.8K10 V34K10-G82 CarbonylContact O-C 3.59Å; K10-G82 WeakPolarHBondContact O-CA 3.41Å; V34-G82 PolarHBondContact N-O 2.85Å
83E94Very high87Confident38 Ų3868.7 Ų68.718%0.17835%0.349CS..EExtended strand (participates in β ladder)trans-127.5156.8178.8-67.3-164.5135.500112V9 K10 Y11 Y12 K33V9-E83 HydrophobicContact CG1-CB 3.82Å; V9-E83 HydrophobicContact CG1-CG 3.59Å; K10-E83 PolarHBondContact O-N 3.36Å; Y11-E83 CarbonylContact C-O 3.07Å; Y11-E83 VanDerWaalsContact CA-O 3.27Å; Y11-E83 WeakPolarHBondContact CA-O 3.45Å; Y11-E83 HydrophobicContact CD1-CB 3.99Å; Y11-E83 HydrophobicContact CE1-CB 3.84Å; Y12-E83 PolarHBondContact N-O 2.94Å; K33-E83 HydrophobicContact CG-CG 4.2Å; K33-E83 IonicContact NZ-OE1 2.75Å; K33-E83 PolarHBondContact NZ-OE1 2.85Å
84L93.3Very high84.9Confident0 Ų070.7 Ų70.70%036%0.36CS..EExtended strand (participates in β ladder)trans-68.2137.5173.8-176.370.7000110.1L14 I17 I29 H32 D88 R89 L92L14-L84 HydrophobicContact CB-CD1 4.27Å; I17-L84 HydrophobicContact CD1-CD1 3.51Å; I29-L84 HydrophobicContact CD1-CD1 4.05Å; H32-L84 PolarHBondContact O-N 2.91Å; L84-D88 HydrophobicContact CD1-CB 3.96Å; L84-D88 HydrophobicContact CD2-CB 4.19Å; L84-D88 HydrophobicContact CG-CB 4.04Å; L84-R89 HydrophobicContact CD2-CG 4.28Å; L84-L92 HydrophobicContact CD2-CD1 3.35Å; L84-L92 HydrophobicContact CD2-CG 4.11Å
85H92.6Very high82.8Confident61 Ų6170.6 Ų70.628%0.28237%0.369SS..  trans-54.6135.5175.9-158.7-89.4000110.9Y12 T13 D87 D88 R89Y12-H85 WeakPolarHBondContact O-CB 3.33Å; Y12-H85 PolarHBondContact O-N 3.4Å; T13-H85 HydrophobicContact CG2-CB 4.18Å; H85-D87 IonicContact CE1-OD2 3.35Å; H85-D87 PolarHBondContact CE1-OD2 3.1Å; H85-D87 IonicContact ND1-OD2 3.58Å; H85-D87 PolarHBondContact ND1-OD2 3.42Å; H85-D87 PolarHBondContact O-N 3.32Å; H85-D88 PolarHBondContact O-N 3.39Å; H85-R89 PolarHBondContact O-N 2.93Å
86P87.5Confident80.8Confident64 Ų6471.9 Ų71.942%0.41639%0.385SS..THydrogen-bonded Turntrans-56.1-34.6-176.420.4-33.4000114D88 R89P86-D88 VanDerWaalsContact C-N 3.26Å; P86-D88 PolarHBondContact O-N 3.49Å; P86-R89 PolarHBondContact O-N 2.93Å
87D88.8Confident78.7Confident111 Ų11179.9 Ų79.959%0.59442%0.42SS*.THydrogen-bonded Turntrans-65.6-23.4177.3-64.1-85.2000114.5H85 P90H85-D87 IonicContact CE1-OD2 3.35Å; H85-D87 PolarHBondContact CE1-OD2 3.1Å; H85-D87 IonicContact ND1-OD2 3.58Å; H85-D87 PolarHBondContact ND1-OD2 3.42Å; H85-D87 PolarHBondContact O-N 3.32Å; D87-P90 WeakPolarHBondContact O-CD 3.49Å
88D87.1Confident76.1Confident6 Ų679.9 Ų79.93%0.03243%0.43CS..THydrogen-bonded Turntrans-94.3-17-178.9-71.8-53.3000113.3T13 L14 L84 H85 P86 P90 K91T13-D88 VanDerWaalsContact CA-OD2 3.25Å; T13-D88 WeakPolarHBondContact CA-OD2 3.26Å; T13-D88 WeakPolarHBondContact CB-OD2 3.43Å; L14-D88 HydrophobicContact CB-CB 3.87Å; L14-D88 PolarHBondContact N-OD2 3.08Å; L84-D88 HydrophobicContact CD1-CB 3.96Å; L84-D88 HydrophobicContact CD2-CB 4.19Å; L84-D88 HydrophobicContact CG-CB 4.04Å; H85-D88 PolarHBondContact O-N 3.39Å; P86-D88 VanDerWaalsContact C-N 3.26Å; P86-D88 PolarHBondContact O-N 3.49Å; D88-P90 VanDerWaalsContact C-CD 3.46Å; D88-K91 VanDerWaalsContact O-CB 3.31Å; D88-K91 WeakPolarHBondContact O-CB 3.34Å; D88-K91 PolarHBondContact O-N 3.05Å; D88-K91 WeakPolarHBondContact OD1-CD 3.48Å; D88-K91 VanDerWaalsContact OD1-CE 3.3Å; D88-K91 WeakPolarHBondContact OD1-CE 3.33Å; D88-K91 IonicContact OD1-NZ 2.92Å; D88-K91 PolarHBondContact OD1-NZ 3.01Å
89R83Confident74Confident89 Ų8982.9 Ų82.934%0.33644%0.441SS..Hα-helixtrans-49.3-46.8174.8-62.7179.6-176.3-171.8-3.3114L84 H85 P86 K91 L92L84-R89 HydrophobicContact CD2-CG 4.28Å; H85-R89 PolarHBondContact O-N 2.93Å; P86-R89 PolarHBondContact O-N 2.93Å; R89-K91 PolarHBondContact O-N 3.37Å; R89-L92 PolarHBondContact O-N 3.22Å
90P79.9Confident71.5Confident70 Ų7085.2 Ų85.246%0.45546%0.457SS..Hα-helixtrans-70-13.9178.828.8-36.9000114.1D87 D88D87-P90 WeakPolarHBondContact O-CD 3.49Å; D88-P90 VanDerWaalsContact C-CD 3.46Å
91K76.1Confident68.7Low113 Ų11387.9 Ų87.949%0.49148%0.476SS..Hα-helixtrans-77.9-29.3177.3-59.3-179.9-173.9166.40111.8D88 R89D88-K91 VanDerWaalsContact O-CB 3.31Å; D88-K91 WeakPolarHBondContact O-CB 3.34Å; D88-K91 PolarHBondContact O-N 3.05Å; D88-K91 WeakPolarHBondContact OD1-CD 3.48Å; D88-K91 VanDerWaalsContact OD1-CE 3.3Å; D88-K91 WeakPolarHBondContact OD1-CE 3.33Å; D88-K91 IonicContact OD1-NZ 2.92Å; D88-K91 PolarHBondContact OD1-NZ 3.01Å; R89-K91 PolarHBondContact O-N 3.37Å
92L71.9Confident66.3Low50 Ų5091.8 Ų91.826%0.26250%0.502SS..Hα-helixtrans-75.1-31.2175.2-68.2-179.8000113L14 I29 D58 L84 R89 K94L14-L92 HydrophobicContact CD1-CD2 3.58Å; L14-L92 HydrophobicContact CD1-CG 4.01Å; I29-L92 HydrophobicContact CD1-CD1 4.28Å; I29-L92 HydrophobicContact CG2-CD1 4.19Å; D58-L92 HydrophobicContact CB-CD1 4Å; D58-L92 HydrophobicContact CB-CD2 3.7Å; D58-L92 HydrophobicContact CB-CG 4.39Å; L84-L92 HydrophobicContact CD2-CD1 3.35Å; L84-L92 HydrophobicContact CD2-CG 4.11Å; R89-L92 PolarHBondContact O-N 3.22Å; L92-K94 PolarHBondContact O-N 3.17Å
93S60.5Low63.9Low96 Ų9697 Ų9767%0.67153%0.533SS*.SBendtrans-77.6-9.5178.8-49.90000113.9
94K47.6Very low61.6Low143 Ų143102.3 Ų102.362%0.62256%0.562SS**SBendtrans-94.7131.7173.9-69.6178.9-177.3176.20107.4L92L92-K94 PolarHBondContact O-N 3.17Å
95P47.3Very low59.2Low109 Ų109106.1 Ų106.171%0.70859%0.589SS**  trans-52.6138.817423-31.7000108E97P95-E97 PolarHBondContact O-N 3.1Å
96P46.3Very low57.1Low118 Ų118106.3 Ų106.377%0.76660%0.597SS**  trans-57.9107.5-17824.1-32000107T98P96-T98 PolarHBondContact O-N 3.41Å
97E44.3Very low55.5Low186 Ų186107.3 Ų107.387%0.86961%0.606SS**  trans-61.291.1156.6-79-171.990.600104.4P95 L99P95-E97 PolarHBondContact O-N 3.1Å; E97-L99 PolarHBondContact O-N 2.88Å
98T37.1Very low54.1Low112 Ų112106.9 Ų106.969%0.68761%0.612SS**  trans-28.6131.3167.132.60000110.1P96 I100P96-T98 PolarHBondContact O-N 3.41Å; T98-I100 PolarHBondContact O-N 3.48Å
99L45Very low52.4Low181 Ų181118.3 Ų118.395%0.94866%0.655SS**  trans-50.379.2171.7-67.3166000111.2E97 T101E97-L99 PolarHBondContact O-N 2.88Å; L99-T101 PolarHBondContact O-N 2.94Å
100I39.1Very low50.8Low124 Ų124121.6 Ų121.664%0.63667%0.667SS**  trans-77.7110150.246.3169.5000105.1T98 T102T98-I100 PolarHBondContact O-N 3.48Å; I100-T102 PolarHBondContact O-N 3.34Å
101T35.7Very low49.8Very low116 Ų116122.1 Ų122.171%0.71267%0.669SS**  trans-32.3126.6157.4-72.30000109L99 V103L99-T101 PolarHBondContact O-N 2.94Å; T101-V103 VanDerWaalsContact C-N 3.29Å; T101-V103 PolarHBondContact O-N 3.38Å
102T41.1Very low49Very low134 Ų134123.9 Ų123.982%0.82268%0.684SS**SBendtrans-45.588.7171.352.30000111.5I100I100-T102 PolarHBondContact O-N 3.34Å
103V43.5Very low48.6Very low117 Ų117131.3 Ų131.371%0.70971%0.708SS**SBendtrans-123.5100.2143.7-67.90000105T101 S105T101-V103 VanDerWaalsContact C-N 3.29Å; T101-V103 PolarHBondContact O-N 3.38Å; V103-S105 PolarHBondContact O-N 3.28Å
104D45Very low49Very low148 Ų148130.3 Ų130.379%0.79170%0.698SS**  trans10.687.1161.8-159.7-106.7000114.7
105S43.9Very low50.1Low81 Ų81128.9 Ų128.957%0.56670%0.696SS**  trans-104.276.2166.3-83.90000108.9V103 S107V103-S105 PolarHBondContact O-N 3.28Å; S105-S107 PolarHBondContact O-N 2.96Å; S105-S107 VanDerWaalsContact O-N 3.12Å
106S48.4Very low51.2Low65 Ų65126.9 Ų126.946%0.45568%0.683SS.*  trans-75.759.8150.2670000109.3S108S106-S108 PolarHBondContact O-N 3.35Å
107S54.2Low52.6Low84 Ų84123.3 Ų123.359%0.58766%0.663SS**  trans-87.589.3176.449.80000109.7S105S105-S107 PolarHBondContact O-N 2.96Å; S105-S107 VanDerWaalsContact O-N 3.12Å
108S59.4Low54.3Low103 Ų103119.6 Ų119.672%0.7265%0.648SS**SBendtrans-177.5127.5151-83.70000110.4S106 W110S106-S108 PolarHBondContact O-N 3.35Å; S108-W110 VanDerWaalsContact O-CD1 3.29Å; S108-W110 PolarHBondContact O-NE1 2.9Å
109W51.7Low56.4Low246 Ų246117.3 Ų117.393%0.93264%0.637SS**SBendtrans102.5-51178.4-172.6-88.4000117.8
110W48.2Very low58.1Low158 Ų158111.5 Ų111.560%0.59862%0.615SS**SBendtrans-84.8-40.1-166.4-8.246.2000115.4S108 N112 W113 V114S108-W110 VanDerWaalsContact O-CD1 3.29Å; S108-W110 PolarHBondContact O-NE1 2.9Å; W110-N112 VanDerWaalsContact C-N 3.29Å; W110-N112 PolarHBondContact O-N 3.4Å; W110-W113 PolarHBondContact O-N 3.38Å; W110-V114 WeakPolarHBondContact O-CG2 3.34Å; W110-V114 PolarHBondContact O-N 3.37Å
111T59Low60.3Low81 Ų81110.5 Ų110.550%0.49761%0.614SS.*Hα-helixtrans-70.1-26-167.2-26.60000113.2W113 I115T111-W113 VanDerWaalsContact C-N 3.28Å; T111-W113 PolarHBondContact O-N 2.97Å; T111-I115 HydrophobicContact CG2-CD1 3.96Å; T111-I115 HydrophobicContact CG2-CG1 4.39Å; T111-I115 WeakPolarHBondContact O-CG1 3.26Å
112N59.5Low62.7Low149 Ų149107.6 Ų107.680%0.79760%0.602SS**Hα-helixtrans-73-17.4-178-158.243.5000113.5W110 P116W110-N112 VanDerWaalsContact C-N 3.29Å; W110-N112 PolarHBondContact O-N 3.4Å; N112-P116 VanDerWaalsContact O-CD 3.27Å; N112-P116 WeakPolarHBondContact O-CD 3.47Å; N112-P116 VanDerWaalsContact O-CG 3.23Å; N112-P116 WeakPolarHBondContact O-CG 3.22Å
113W63.3Low64.9Low207 Ų207106.2 Ų106.278%0.78459%0.593SS**Hα-helixtrans-104.8-30.1176.1-159.44000113.2W110 T111 P116 A117W110-W113 PolarHBondContact O-N 3.38Å; T111-W113 VanDerWaalsContact C-N 3.28Å; T111-W113 PolarHBondContact O-N 2.97Å; W113-P116 WeakPolarHBondContact O-CD 3.33Å; W113-P116 WeakPolarHBondContact O-CG 3.35Å; W113-A117 VanDerWaalsContact O-CB 3.22Å; W113-A117 WeakPolarHBondContact O-CB 3.49Å; W113-A117 PolarHBondContact O-N 2.89Å; W113-A117 VanDerWaalsContact O-N 3.08Å
114V70.1Confident66.9Low74 Ų74103.5 Ų103.545%0.44858%0.583SS.*Hα-helixtrans-67.3-40.3-178.4174.50000111.6W110 A117 I118W110-V114 WeakPolarHBondContact O-CG2 3.34Å; W110-V114 PolarHBondContact O-N 3.37Å; V114-A117 PolarHBondContact O-N 3.35Å; V114-I118 HydrophobicContact CG1-CD1 3.49Å; V114-I118 VanDerWaalsContact CG1-CD1 3.49Å; V114-I118 HydrophobicContact CG1-CG1 4.2Å; V114-I118 VanDerWaalsContact O-CG1 3.26Å; V114-I118 WeakPolarHBondContact O-CG1 3.42Å; V114-I118 PolarHBondContact O-N 3.15Å
115I70.5Confident69Low114 Ų114102.3 Ų102.359%0.58557%0.571SS**Hα-helixtrans-63.9-51179.5-60.3171.7000112.3T111 A117 I118 S119T111-I115 HydrophobicContact CG2-CD1 3.96Å; T111-I115 HydrophobicContact CG2-CG1 4.39Å; T111-I115 WeakPolarHBondContact O-CG1 3.26Å; I115-A117 VanDerWaalsContact C-N 3.29Å; I115-A117 PolarHBondContact O-N 3.5Å; I115-I118 PolarHBondContact O-N 3.28Å; I115-S119 PolarHBondContact O-N 3.1Å; I115-S119 PolarHBondContact O-OG 3.17Å
116P70.4Confident70.9Confident66 Ų66105.4 Ų105.443%0.42958%0.579SS.*Hα-helixtrans-67.8-26.7175.923.8-32.3000113.3N112 W113 S119 A120N112-P116 VanDerWaalsContact O-CD 3.27Å; N112-P116 WeakPolarHBondContact O-CD 3.47Å; N112-P116 VanDerWaalsContact O-CG 3.23Å; N112-P116 WeakPolarHBondContact O-CG 3.22Å; W113-P116 WeakPolarHBondContact O-CD 3.33Å; W113-P116 WeakPolarHBondContact O-CG 3.35Å; P116-S119 PolarHBondContact O-OG 2.75Å; P116-A120 WeakPolarHBondContact O-CB 3.34Å; P116-A120 PolarHBondContact O-N 3.5Å
117A75.9Confident72.8Confident43 Ų43109.3 Ų109.336%0.35558%0.584SS.*Hα-helixtrans-71.6-43176.100000112.4W113 V114 I115 A120 V121W113-A117 VanDerWaalsContact O-CB 3.22Å; W113-A117 WeakPolarHBondContact O-CB 3.49Å; W113-A117 PolarHBondContact O-N 2.89Å; W113-A117 VanDerWaalsContact O-N 3.08Å; V114-A117 PolarHBondContact O-N 3.35Å; I115-A117 VanDerWaalsContact C-N 3.29Å; I115-A117 PolarHBondContact O-N 3.5Å; A117-A120 PolarHBondContact O-N 3.34Å; A117-V121 WeakPolarHBondContact O-CG2 3.25Å; A117-V121 PolarHBondContact O-N 3.43Å; A117-V121 VanDerWaalsContact O-N 3.1Å
118I79.6Confident74.3Confident109 Ų109114.3 Ų114.356%0.55959%0.59SS**Hα-helixtrans-67.6-39.5179.4-67.2169.9000111V114 I115 V121 A122V114-I118 HydrophobicContact CG1-CD1 3.49Å; V114-I118 VanDerWaalsContact CG1-CD1 3.49Å; V114-I118 HydrophobicContact CG1-CG1 4.2Å; V114-I118 VanDerWaalsContact O-CG1 3.26Å; V114-I118 WeakPolarHBondContact O-CG1 3.42Å; V114-I118 PolarHBondContact O-N 3.15Å; I115-I118 PolarHBondContact O-N 3.28Å; I118-V121 PolarHBondContact O-N 3.29Å; I118-A122 WeakPolarHBondContact O-CB 3.45Å; I118-A122 PolarHBondContact O-N 3.35Å
119S80.4Confident75.5Confident64 Ų64114.2 Ų114.245%0.44858%0.581SS.*Hα-helixtrans-64-42177.465.40000111.9I115 P116 V121 A122 V123I115-S119 PolarHBondContact O-N 3.1Å; I115-S119 PolarHBondContact O-OG 3.17Å; P116-S119 PolarHBondContact O-OG 2.75Å; S119-V121 PolarHBondContact O-N 3.19Å; S119-A122 PolarHBondContact O-N 2.99Å; S119-V123 WeakPolarHBondContact O-CG2 3.32Å; S119-V123 PolarHBondContact O-N 3.48Å
120A81.7Confident77.1Confident59 Ų59110.3 Ų110.349%0.48857%0.567SS.*Hα-helixtrans-62.8-40.8175.700000112.4P116 A117 A124P116-A120 WeakPolarHBondContact O-CB 3.34Å; P116-A120 PolarHBondContact O-N 3.5Å; A117-A120 PolarHBondContact O-N 3.34Å; A120-A124 WeakPolarHBondContact O-CB 3.47Å; A120-A124 PolarHBondContact O-N 3.33Å
121V85.8Confident78.6Confident102 Ų102107 Ų10762%0.61856%0.56SS**Hα-helixtrans-65.9-42.6176.9171.80000111.6A117 I118 S119 A124 F125A117-V121 WeakPolarHBondContact O-CG2 3.25Å; A117-V121 PolarHBondContact O-N 3.43Å; A117-V121 VanDerWaalsContact O-N 3.1Å; I118-V121 PolarHBondContact O-N 3.29Å; S119-V121 PolarHBondContact O-N 3.19Å; V121-A124 PolarHBondContact O-N 3.26Å; V121-F125 WeakPolarHBondContact O-CB 3.35Å; V121-F125 PolarHBondContact O-N 2.9Å
122A85Confident79.3Confident56 Ų56107 Ų10746%0.46357%0.568SS.*Hα-helixtrans-64.1-44.2178.500000112I118 S119 F125 M126I118-A122 WeakPolarHBondContact O-CB 3.45Å; I118-A122 PolarHBondContact O-N 3.35Å; S119-A122 PolarHBondContact O-N 2.99Å; A122-F125 PolarHBondContact O-N 3.1Å; A122-M126 WeakPolarHBondContact O-CB 3.32Å; A122-M126 PolarHBondContact O-N 3.45Å
123V86.7Confident79.6Confident104 Ų104108.3 Ų108.363%0.6357%0.569SS**Hα-helixtrans-63.9-43.1176.7173.30000111S119 M126 Y127S119-V123 WeakPolarHBondContact O-CG2 3.32Å; S119-V123 PolarHBondContact O-N 3.48Å; V123-M126 PolarHBondContact O-N 3.27Å; V123-Y127 WeakPolarHBondContact O-CB 3.27Å; V123-Y127 PolarHBondContact O-N 3.41Å
124A86.2Confident79.2Confident60 Ų60107.7 Ų107.750%0.49658%0.582SS.*Hα-helixtrans-64.9-39.717700000112.4A120 V121 R128A120-A124 WeakPolarHBondContact O-CB 3.47Å; A120-A124 PolarHBondContact O-N 3.33Å; V121-A124 PolarHBondContact O-N 3.26Å; A124-R128 VanDerWaalsContact O-CB 3.32Å; A124-R128 WeakPolarHBondContact O-CB 3.39Å; A124-R128 PolarHBondContact O-N 3.08Å
125F88.8Confident79.7Confident124 Ų124109.4 Ų109.454%0.54459%0.588SS.*Hα-helixtrans-66.5-42.6176.5-172.5-101.3000111.7V121 A122 R128 L129V121-F125 WeakPolarHBondContact O-CB 3.35Å; V121-F125 PolarHBondContact O-N 2.9Å; A122-F125 PolarHBondContact O-N 3.1Å; F125-R128 PolarHBondContact O-N 3.03Å; F125-L129 HydrophobicContact CD1-CD1 4Å; F125-L129 HydrophobicContact CD1-CG 4.42Å; F125-L129 HydrophobicContact CE1-CD1 3.58Å; F125-L129 HydrophobicContact CE1-CG 4.14Å; F125-L129 HydrophobicContact CZ-CD1 4.24Å; F125-L129 HydrophobicContact CZ-CG 4.45Å; F125-L129 WeakPolarHBondContact O-CG 3.23Å; F125-L129 PolarHBondContact O-N 3.35Å
126M85.1Confident80.2Confident146 Ų146109.2 Ų109.272%0.71959%0.588SS**Hα-helixtrans-66.5-40.1177.5-161.5160.3-170.400111.8A122 V123 R128 L129 Y130A122-M126 WeakPolarHBondContact O-CB 3.32Å; A122-M126 PolarHBondContact O-N 3.45Å; V123-M126 PolarHBondContact O-N 3.27Å; M126-R128 VanDerWaalsContact C-N 3.35Å; M126-L129 PolarHBondContact O-N 3.47Å; M126-Y130 WeakPolarHBondContact O-CB 3.5Å; M126-Y130 PolarHBondContact O-N 2.92Å
127Y86.4Confident80.7Confident147 Ų147111.6 Ų111.658%0.57660%0.597SS**Hα-helixtrans-64.9-38.5172.8-172.4-103.2000112.1V123 Y130 M131V123-Y127 WeakPolarHBondContact O-CB 3.27Å; V123-Y127 PolarHBondContact O-N 3.41Å; Y127-Y130 PolarHBondContact O-N 3.3Å; Y127-M131 HydrophobicContact CD1-CG 4.01Å; Y127-M131 HydrophobicContact CD2-CG 4.47Å; Y127-M131 HydrophobicContact CE1-CG 3.58Å; Y127-M131 HydrophobicContact CE1-SD 4.3Å; Y127-M131 HydrophobicContact CE2-CE 4.37Å; Y127-M131 HydrophobicContact CE2-CG 4.07Å; Y127-M131 HydrophobicContact CE2-SD 4.44Å; Y127-M131 HydrophobicContact CG-CG 4.44Å; Y127-M131 WeakPolarHBondContact O-CB 3.33Å; Y127-M131 WeakPolarHBondContact O-CG 3.32Å; Y127-M131 PolarHBondContact O-N 3.02Å
128R85.7Confident81Confident189 Ų189115.6 Ų115.671%0.71361%0.611SS**Hα-helixtrans-65.1-38.6176-166.6-164.1-176.8175.43.5112.4A124 F125 M126 A132A124-R128 VanDerWaalsContact O-CB 3.32Å; A124-R128 WeakPolarHBondContact O-CB 3.39Å; A124-R128 PolarHBondContact O-N 3.08Å; F125-R128 PolarHBondContact O-N 3.03Å; M126-R128 VanDerWaalsContact C-N 3.35Å; R128-A132 WeakPolarHBondContact O-CB 3.39Å; R128-A132 PolarHBondContact O-N 2.88Å
129L85.3Confident81.1Confident101 Ų101116 Ų11653%0.52962%0.615SS.*Hα-helixtrans-66.4-42173.9-71.1179000111.2F125 M126 A132F125-L129 HydrophobicContact CD1-CD1 4Å; F125-L129 HydrophobicContact CD1-CG 4.42Å; F125-L129 HydrophobicContact CE1-CD1 3.58Å; F125-L129 HydrophobicContact CE1-CG 4.14Å; F125-L129 HydrophobicContact CZ-CD1 4.24Å; F125-L129 HydrophobicContact CZ-CG 4.45Å; F125-L129 WeakPolarHBondContact O-CG 3.23Å; F125-L129 PolarHBondContact O-N 3.35Å; M126-L129 PolarHBondContact O-N 3.47Å; L129-A132 PolarHBondContact O-N 3.03Å
130Y85.3Confident81.2Confident163 Ų163119.5 Ų119.564%0.63963%0.626SS**Hα-helixtrans-64.3-41.9178.6-168.6-101.1000112.7M126 Y127 A132 E133M126-Y130 WeakPolarHBondContact O-CB 3.5Å; M126-Y130 PolarHBondContact O-N 2.92Å; Y127-Y130 PolarHBondContact O-N 3.3Å; Y130-A132 VanDerWaalsContact C-N 3.29Å; Y130-A132 PolarHBondContact O-N 3.39Å; Y130-E133 PolarHBondContact O-N 3.2Å
131M79.3Confident81.1Confident88 Ų88123.8 Ų123.843%0.43364%0.636SS.*THydrogen-bonded Turntrans-77.9-8.8178.1-69.8-78.8107.500114.2Y127 E133Y127-M131 HydrophobicContact CD1-CG 4.01Å; Y127-M131 HydrophobicContact CD2-CG 4.47Å; Y127-M131 HydrophobicContact CE1-CG 3.58Å; Y127-M131 HydrophobicContact CE1-SD 4.3Å; Y127-M131 HydrophobicContact CE2-CE 4.37Å; Y127-M131 HydrophobicContact CE2-CG 4.07Å; Y127-M131 HydrophobicContact CE2-SD 4.44Å; Y127-M131 HydrophobicContact CG-CG 4.44Å; Y127-M131 WeakPolarHBondContact O-CB 3.33Å; Y127-M131 WeakPolarHBondContact O-CG 3.32Å; Y127-M131 PolarHBondContact O-N 3.02Å; M131-E133 VanDerWaalsContact C-N 3.29Å
132A74.1Confident80.8Confident81 Ų81125.5 Ų125.567%0.66964%0.637SS**THydrogen-bonded Turntrans-86.7-2.6175.300000112.6R128 L129 Y130R128-A132 WeakPolarHBondContact O-CB 3.39Å; R128-A132 PolarHBondContact O-N 2.88Å; L129-A132 PolarHBondContact O-N 3.03Å; Y130-A132 VanDerWaalsContact C-N 3.29Å; Y130-A132 PolarHBondContact O-N 3.39Å
133E65.9Low80.4Confident177 Ų177131.3 Ų131.383%0.82765%0.652SS**  trans-106.55.2-175.5-141.8140.975.200113.4Y130 M131Y130-E133 PolarHBondContact O-N 3.2Å; M131-E133 VanDerWaalsContact C-N 3.29Å
134D56Low79.8Confident195 Ų195133.7 Ų133.7100%1.04365%0.654SS**  trans-101.60168.8-87.4-80.6000112.4

Retrieved 134 of 134 residues in 23.3 ms (Link to these results)

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