A0A087X790_POEFO Loading...

Cholinergic receptor nicotinic alpha 3 subunit

AlphaFold DB , UniProt , Accession A0A087X790, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 477 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
1M91.8Very high91.3Very high19 Ų1950 Ų509%0.09427%0.267CS..  0138.30173.2-177.4-75.500107.2L4 T16 L18 I129 N130 L131 F134 I142 L168M1-L4 HydrophobicContact SD-CB 4.33Å; M1-T16 HydrophobicContact CE-CG2 3.7Å; M1-L18 HydrophobicContact CB-CD2 3.74Å; M1-L18 HydrophobicContact CE-CD2 3.85Å; M1-L18 HydrophobicContact CG-CD2 3.8Å; M1-I129 HydrophobicContact CB-CG2 4.1Å; M1-N130 PolarHBondContact N-O 2.95Å; M1-L131 HydrophobicContact CB-CD2 4.01Å; M1-F134 HydrophobicContact CB-CD2 4.35Å; M1-F134 HydrophobicContact CG-CD2 3.96Å; M1-F134 HydrophobicContact CG-CE2 4.17Å; M1-F134 WeakPolarHBondContact O-CA 3.27Å; M1-F134 HydrophobicContact SD-CD2 3.95Å; M1-F134 HydrophobicContact SD-CE2 3.63Å; M1-I142 HydrophobicContact SD-CD1 3.8Å; M1-L168 HydrophobicContact CE-CD1 3.61Å; M1-L168 HydrophobicContact CE-CD2 4.04Å; M1-L168 HydrophobicContact CE-CG 4.5Å
2S93.8Very high91.2Very high32 Ų3251.5 Ų51.522%0.22427%0.271CS..  trans-84.8-42.6175-42.60000111.3N17 W19 W135S2-N17 PolarHBondContact N-O 3.35Å; S2-W19 PolarHBondContact OG-NE1 2.86Å; S2-W135 WeakPolarHBondContact O-CB 3.28Å; S2-W135 PolarHBondContact O-N 3.39Å
3Q93.7Very high91.4Very high63 Ų6349.7 Ų49.729%0.29426%0.262SS..EExtended strand (participates in β ladder)trans-162144.6-176-166-175.1-0.100110N17 T137Q3-N17 HydrophobicContact CB-CB 4.28Å; Q3-N17 PolarHBondContact O-N 2.8Å; Q3-T137 HydrophobicContact CG-CG2 4.19Å
4L95.1Very high91.7Very high4 Ų446.1 Ų46.12%0.02124%0.243CC..EExtended strand (participates in β ladder)trans-87.3110.5159173.860.6000106.5M1 V7 M14 T16 F134 T137 W140 I170M1-L4 HydrophobicContact SD-CB 4.33Å; L4-V7 HydrophobicContact CD1-CG2 4.18Å; L4-V7 HydrophobicContact CD2-CG2 4.31Å; L4-M14 HydrophobicContact CD1-CG 3.73Å; L4-M14 HydrophobicContact CD1-SD 4.02Å; L4-T16 HydrophobicContact CD1-CG2 3.75Å; L4-F134 HydrophobicContact CB-CE2 4.33Å; L4-F134 HydrophobicContact CB-CZ 4.49Å; L4-T137 VanDerWaalsContact O-CG2 3.27Å; L4-T137 WeakPolarHBondContact O-CG2 3.3Å; L4-W140 HydrophobicContact CD2-CB 3.81Å; L4-W140 HydrophobicContact CD2-CG 4.25Å; L4-I170 HydrophobicContact CD2-CD1 4.3Å; L4-I170 HydrophobicContact CD2-CG2 4.43Å
5V93.8Very high91.9Very high56 Ų5644.9 Ų44.934%0.33924%0.235SC..EExtended strand (participates in β ladder)trans-76.9-50-168.8-179.80000110.8E15 N17V5-E15 HydrophobicContact CB-CB 4.18Å; V5-E15 HydrophobicContact CB-CG 3.96Å; V5-E15 WeakPolarHBondContact CB-O 3.36Å; V5-E15 HydrophobicContact CG1-CG 4.28Å; V5-E15 HydrophobicContact CG2-CG 4.37Å; V5-E15 PolarHBondContact N-O 3.09Å; V5-N17 HydrophobicContact CG2-CB 4.42Å; V5-N17 VanDerWaalsContact CG2-ND2 3.34Å; V5-N17 WeakPolarHBondContact CG2-ND2 2.98Å
6K91.8Very high92.1Very high88 Ų8842.1 Ų42.138%0.38322%0.221SC..EExtended strand (participates in β ladder)trans-162158.4172.459.6166.7-172.9155.10111.1D8 E15K6-D8 IonicContact NZ-OD2 3.72Å; K6-D8 PolarHBondContact NZ-OD2 3.23Å; K6-E15 VanDerWaalsContact CE-OE2 3.24Å; K6-E15 WeakPolarHBondContact CE-OE2 3.49Å; K6-E15 HydrophobicContact CG-CB 3.92Å; K6-E15 PolarHBondContact N-O 2.76Å; K6-E15 PolarHBondContact O-N 3.36Å
7V93.3Very high92.3Very high9 Ų941.9 Ų41.96%0.05522%0.22CC..EExtended strand (participates in β ladder)trans-113.8126.1162.2-176.30000106.1L4 M14 I94 W140 I170L4-V7 HydrophobicContact CD1-CG2 4.18Å; L4-V7 HydrophobicContact CD2-CG2 4.31Å; V7-M14 HydrophobicContact CG2-CG 4.38Å; V7-I94 HydrophobicContact CG1-CD1 3.79Å; V7-I94 HydrophobicContact CG1-CG1 4.39Å; V7-W140 HydrophobicContact CB-CZ2 4.02Å; V7-W140 HydrophobicContact CG1-CZ2 4.27Å; V7-W140 HydrophobicContact CG2-CD2 4.37Å; V7-W140 HydrophobicContact CG2-CZ2 4.32Å; V7-I170 HydrophobicContact CG2-CD1 3.74Å
8D91.2Very high92.4Very high29 Ų2940.3 Ų40.316%0.15521%0.212CC..EExtended strand (participates in β ladder)trans-108.795.6-177-166-47.8000107.7K6 V10 N11 Q12 I13K6-D8 IonicContact NZ-OD2 3.72Å; K6-D8 PolarHBondContact NZ-OD2 3.23Å; D8-V10 VanDerWaalsContact C-N 3.31Å; D8-V10 PolarHBondContact O-N 2.74Å; D8-N11 WeakPolarHBondContact OD1-CB 3.12Å; D8-N11 PolarHBondContact OD1-N 3.08Å; D8-N11 PolarHBondContact OD1-ND2 3.42Å; D8-N11 PolarHBondContact OD2-ND2 3.21Å; D8-Q12 WeakPolarHBondContact O-CA 3.21Å; D8-Q12 PolarHBondContact O-N 3.36Å; D8-I13 HydrophobicContact CB-CB 4.38Å; D8-I13 WeakPolarHBondContact CB-O 3.48Å; D8-I13 PolarHBondContact N-O 3.23Å; D8-I13 PolarHBondContact O-N 3.45Å; D8-I13 VanDerWaalsContact O-N 3.09Å
9E87.3Confident92.5Very high48 Ų4846.1 Ų46.122%0.22423%0.23CC..THydrogen-bonded Turntrans-71.2-29-171.8-54.390.6158.100112.5I94 R172E9-I94 HydrophobicContact CB-CG2 4.02Å; E9-I94 HydrophobicContact CG-CG2 3.86Å; E9-R172 IonicContact OE1-CZ 2.59Å; E9-R172 IonicContact OE1-NH1 2.77Å; E9-R172 PolarHBondContact OE1-NH1 3.03Å; E9-R172 IonicContact OE1-NH2 3.15Å; E9-R172 PolarHBondContact OE1-NH2 3.28Å
10V84.4Confident92.6Very high98 Ų9844.7 Ų44.759%0.59422%0.224SC*.THydrogen-bonded Turntrans-71.4-46.9178.61800000110.3D8D8-V10 VanDerWaalsContact C-N 3.31Å; D8-V10 PolarHBondContact O-N 2.74Å
11N87.9Confident92.7Very high104 Ų10449.6 Ų49.656%0.55624%0.239SC*.THydrogen-bonded Turntrans-87.7-7.4179.8-62.4-71.6000113.6D8 I13D8-N11 WeakPolarHBondContact OD1-CB 3.12Å; D8-N11 PolarHBondContact OD1-N 3.08Å; D8-N11 PolarHBondContact OD1-ND2 3.42Å; D8-N11 PolarHBondContact OD2-ND2 3.21Å; N11-I13 HydrophobicContact CB-CD1 3.94Å; N11-I13 HydrophobicContact CB-CG1 4.18Å
12Q91Very high92.9Very high68 Ų6850 Ų5032%0.31824%0.241SC..THydrogen-bonded Turntrans59.842.8-176.2-63.1-169.70.200113.6D8 S91 C92D8-Q12 WeakPolarHBondContact O-CA 3.21Å; D8-Q12 PolarHBondContact O-N 3.36Å; Q12-S91 WeakPolarHBondContact O-CA 3.44Å; Q12-C92 WeakPolarHBondContact CB-O 3.36Å; Q12-C92 PolarHBondContact O-N 2.64Å
13I93.9Very high93.1Very high28 Ų2852.8 Ų52.814%0.14425%0.252CS..EExtended strand (participates in β ladder)trans-122.9131.7-176.4-60.4171.6000110.5D8 N11 A60 V61 K89D8-I13 HydrophobicContact CB-CB 4.38Å; D8-I13 WeakPolarHBondContact CB-O 3.48Å; D8-I13 PolarHBondContact N-O 3.23Å; D8-I13 PolarHBondContact O-N 3.45Å; D8-I13 VanDerWaalsContact O-N 3.09Å; N11-I13 HydrophobicContact CB-CD1 3.94Å; N11-I13 HydrophobicContact CB-CG1 4.18Å; I13-A60 HydrophobicContact CD1-CB 4Å; I13-A60 HydrophobicContact CG1-CB 3.76Å; I13-A60 HydrophobicContact CG2-CB 4.45Å; I13-V61 HydrophobicContact CD1-CG2 3.76Å; I13-K89 HydrophobicContact CG2-CB 4.01Å; I13-K89 HydrophobicContact CG2-CG 4.48Å
14M95.1Very high93.2Very high0 Ų051.5 Ų51.50%025%0.245CC..EExtended strand (participates in β ladder)trans-106.3127.4168.9176.1-177.563.100109.8L4 V7 T16 K89 S90 C92 C106 M108 L168L4-M14 HydrophobicContact CD1-CG 3.73Å; L4-M14 HydrophobicContact CD1-SD 4.02Å; V7-M14 HydrophobicContact CG2-CG 4.38Å; M14-T16 HydrophobicContact CE-CG2 4.26Å; M14-T16 HydrophobicContact CG-CG2 3.98Å; M14-T16 HydrophobicContact SD-CG2 4.11Å; M14-K89 CarbonylContact O-C 3.53Å; M14-K89 WeakPolarHBondContact O-CA 3.4Å; M14-S90 WeakPolarHBondContact CE-OG 3.37Å; M14-S90 PolarHBondContact N-O 3.2Å; M14-S90 PolarHBondContact O-N 3.1Å; M14-S90 PolarHBondContact O-OG 2.85Å; M14-C92 HydrophobicContact CB-CB 4.5Å; M14-C106 HydrophobicContact CE-CB 3.56Å; M14-C106 HydrophobicContact SD-CB 3.53Å; M14-C106 VanDerWaalsContact SD-CB 3.53Å; M14-M108 HydrophobicContact CE-CG 3.75Å; M14-M108 HydrophobicContact CE-SD 3.91Å; M14-L168 HydrophobicContact CE-CD1 3.76Å; M14-L168 HydrophobicContact SD-CD1 3.92Å
15E94.9Very high93.4Very high28 Ų2855.3 Ų55.313%0.13127%0.265CS..EExtended strand (participates in β ladder)trans-107.4121.4179.5-171165.3-173.800110.7V5 K6 I87 F88 K89V5-E15 HydrophobicContact CB-CB 4.18Å; V5-E15 HydrophobicContact CB-CG 3.96Å; V5-E15 WeakPolarHBondContact CB-O 3.36Å; V5-E15 HydrophobicContact CG1-CG 4.28Å; V5-E15 HydrophobicContact CG2-CG 4.37Å; V5-E15 PolarHBondContact N-O 3.09Å; K6-E15 VanDerWaalsContact CE-OE2 3.24Å; K6-E15 WeakPolarHBondContact CE-OE2 3.49Å; K6-E15 HydrophobicContact CG-CB 3.92Å; K6-E15 PolarHBondContact N-O 2.76Å; K6-E15 PolarHBondContact O-N 3.36Å; E15-I87 HydrophobicContact CG-CG2 3.83Å; E15-F88 CarbonylContact C-O 3.58Å; E15-F88 WeakPolarHBondContact CA-O 3.49Å; E15-K89 HydrophobicContact CB-CG 4.44Å; E15-K89 HydrophobicContact CG-CG 4.1Å; E15-K89 WeakPolarHBondContact OE1-CE 3.33Å; E15-K89 IonicContact OE1-NZ 3.68Å; E15-K89 PolarHBondContact OE1-NZ 3.28Å; E15-K89 VanDerWaalsContact OE1-NZ 3.15Å; E15-K89 VanDerWaalsContact OE2-CE 3.24Å; E15-K89 WeakPolarHBondContact OE2-CE 3.44Å; E15-K89 IonicContact OE2-NZ 3.05Å; E15-K89 PolarHBondContact OE2-NZ 3.3Å
16T95Very high93.5Very high0 Ų053.9 Ų53.90%026%0.256CS..EExtended strand (participates in β ladder)trans-132.4142.9-174.957.10000113M1 L4 M14 I87 F88 M108M1-T16 HydrophobicContact CE-CG2 3.7Å; L4-T16 HydrophobicContact CD1-CG2 3.75Å; M14-T16 HydrophobicContact CE-CG2 4.26Å; M14-T16 HydrophobicContact CG-CG2 3.98Å; M14-T16 HydrophobicContact SD-CG2 4.11Å; T16-I87 WeakPolarHBondContact O-CA 3.4Å; T16-F88 PolarHBondContact N-O 3.26Å; T16-F88 PolarHBondContact O-N 2.99Å; T16-M108 HydrophobicContact CG2-SD 4.43Å
17N94.4Very high93.8Very high39 Ų3957.7 Ų57.721%0.20927%0.269CS..EExtended strand (participates in β ladder)trans-96.3108.1171.9-73.9-25.2000109.5S2 Q3 V5 I87S2-N17 PolarHBondContact N-O 3.35Å; Q3-N17 HydrophobicContact CB-CB 4.28Å; Q3-N17 PolarHBondContact O-N 2.8Å; V5-N17 HydrophobicContact CG2-CB 4.42Å; V5-N17 VanDerWaalsContact CG2-ND2 3.34Å; V5-N17 WeakPolarHBondContact CG2-ND2 2.98Å; N17-I87 WeakPolarHBondContact OD1-CG1 3.43Å
18L94.6Very high94Very high13 Ų1364.2 Ų64.27%0.06830%0.296CS..EExtended strand (participates in β ladder)trans-117.8148.5-176.6-59.8-174.7000112.3M1 P85 A86 F88 M108 F110M1-L18 HydrophobicContact CB-CD2 3.74Å; M1-L18 HydrophobicContact CE-CD2 3.85Å; M1-L18 HydrophobicContact CG-CD2 3.8Å; L18-P85 CarbonylContact O-C 3.59Å; L18-P85 WeakPolarHBondContact O-CA 3.38Å; L18-A86 PolarHBondContact N-O 2.67Å; L18-A86 PolarHBondContact O-N 2.65Å; L18-F88 HydrophobicContact CB-CD2 3.98Å; L18-F88 HydrophobicContact CB-CE2 4.19Å; L18-F88 HydrophobicContact CD1-CD2 3.72Å; L18-F88 HydrophobicContact CD1-CE2 4.28Å; L18-F88 HydrophobicContact CG-CD2 4.06Å; L18-M108 HydrophobicContact CD1-CE 3.95Å; L18-M108 HydrophobicContact CD1-SD 3.91Å; L18-F110 HydrophobicContact CD1-CE2 4.44Å; L18-F110 HydrophobicContact CD1-CZ 3.93Å
19W94.5Very high94.2Very high149 Ų14965.1 Ų65.156%0.56430%0.301SS*.EExtended strand (participates in β ladder)trans-106113.9163.1-63.593.4000107.5S2 R21 I83 P85S2-W19 PolarHBondContact OG-NE1 2.86Å; W19-R21 PolarHBondContact O-N 2.8Å; W19-I83 HydrophobicContact CB-CG2 4.02Å; W19-I83 HydrophobicContact CE3-CG2 4.14Å; W19-P85 HydrophobicContact CD2-CB 4.12Å; W19-P85 HydrophobicContact CE3-CB 3.72Å; W19-P85 HydrophobicContact CE3-CG 4.22Å; W19-P85 HydrophobicContact CH2-CB 4.01Å; W19-P85 HydrophobicContact CH2-CG 4.19Å; W19-P85 HydrophobicContact CZ2-CB 4.37Å; W19-P85 HydrophobicContact CZ3-CB 3.67Å; W19-P85 HydrophobicContact CZ3-CG 3.77Å
20L94.2Very high94.7Very high19 Ų1967.7 Ų67.710%0.09931%0.311CS..  trans-84.5113.4176.3-66.8-176.2000109.2H22 V66 I83 P84 F88 F110L20-H22 PolarHBondContact O-N 3.08Å; L20-V66 HydrophobicContact CD1-CG2 4.11Å; L20-I83 WeakPolarHBondContact O-CA 3.41Å; L20-P84 HydrophobicContact CB-CG 4.38Å; L20-P84 PolarHBondContact N-O 2.85Å; L20-P84 VanDerWaalsContact N-O 3.07Å; L20-P84 WeakPolarHBondContact O-CD 3.36Å; L20-F88 HydrophobicContact CD1-CE2 4.02Å; L20-F88 HydrophobicContact CD1-CZ 3.72Å; L20-F88 HydrophobicContact CD2-CE2 4.22Å; L20-F88 HydrophobicContact CG-CE2 4.05Å; L20-F88 HydrophobicContact CG-CZ 4.28Å; L20-F110 HydrophobicContact CD2-CE1 4.12Å; L20-F110 HydrophobicContact CD2-CZ 4.29Å
21R95.4Very high95.3Very high147 Ų14765.1 Ų65.156%0.55529%0.291SS*.  trans-92.6101.3177-179.1179.6-66.9-107.80.5109.9W19 I23 I83 I125W19-R21 PolarHBondContact O-N 2.8Å; R21-I23 HydrophobicContact CG-CD1 4.34Å; R21-I23 HydrophobicContact CG-CG1 4.27Å; R21-I83 HydrophobicContact CG-CD1 4.2Å; R21-I83 HydrophobicContact CG-CG1 4.27Å; R21-I125 HydrophobicContact CG-CD1 4.13Å
22H95.5Very high95.7Very high27 Ų2763.5 Ų63.513%0.12528%0.283CS..EExtended strand (participates in β ladder)trans-97.6132173.6-57.3142.4000110.1L20 W24 T81 W82L20-H22 PolarHBondContact O-N 3.08Å; H22-W24 HydrophobicContact CB-CE3 4.1Å; H22-W24 HydrophobicContact CB-CZ3 3.75Å; H22-T81 WeakPolarHBondContact O-CA 3.47Å; H22-W82 PolarHBondContact N-O 2.86Å; H22-W82 AromaticContact ND1-CE3 3.61Å; H22-W82 AromaticContact ND1-CZ3 3.78Å; H22-W82 PolarHBondContact O-N 2.8Å
23I97.3Very high96Very high91 Ų9161.2 Ų61.247%0.46727%0.274SS..EExtended strand (participates in β ladder)trans-133.1128175-55.5177.6000107.9R21 V80 T81 I125R21-I23 HydrophobicContact CG-CD1 4.34Å; R21-I23 HydrophobicContact CG-CG1 4.27Å; I23-V80 WeakPolarHBondContact CA-O 3.43Å; I23-T81 HydrophobicContact CG1-CG2 4.22Å; I23-I125 HydrophobicContact CD1-CD1 3.92Å; I23-I125 HydrophobicContact CG1-CD1 4.46Å
24W97.4Very high96.2Very high37 Ų3768.1 Ų68.114%0.1430%0.303CS..EExtended strand (participates in β ladder)trans-146.9165.5175.466.698.4000110.5H22 I49 W50 K51 V80 W82H22-W24 HydrophobicContact CB-CE3 4.1Å; H22-W24 HydrophobicContact CB-CZ3 3.75Å; W24-I49 HydrophobicContact CZ2-CD1 4.18Å; W24-W50 AromaticContact CD1-CZ3 3.94Å; W24-W50 HydrophobicContact CG-CZ3 4.36Å; W24-W50 VanDerWaalsContact CZ2-O 3.29Å; W24-W50 WeakPolarHBondContact CZ2-O 3.44Å; W24-W50 AromaticContact NE1-CE3 3.84Å; W24-W50 AromaticContact NE1-CZ3 4Å; W24-K51 HydrophobicContact CH2-CB 4.33Å; W24-K51 HydrophobicContact CZ2-CB 4.42Å; W24-V80 HydrophobicContact CD2-CB 3.97Å; W24-V80 HydrophobicContact CD2-CG1 4.3Å; W24-V80 HydrophobicContact CE3-CB 4.47Å; W24-V80 HydrophobicContact CG-CB 4.39Å; W24-V80 HydrophobicContact CH2-CB 4.42Å; W24-V80 HydrophobicContact CH2-CG1 3.7Å; W24-V80 HydrophobicContact CZ2-CB 3.9Å; W24-V80 HydrophobicContact CZ2-CG1 3.37Å; W24-V80 HydrophobicContact CZ3-CG1 4.26Å; W24-V80 PolarHBondContact N-O 3.49Å; W24-V80 PolarHBondContact O-N 3.47Å; W24-W82 HydrophobicContact CH2-CB 3.68Å; W24-W82 HydrophobicContact CH2-CE3 4.43Å; W24-W82 HydrophobicContact CH2-CG 4.47Å; W24-W82 HydrophobicContact CZ3-CB 3.75Å
25N97.6Very high96.3Very high83 Ų8374.3 Ų74.344%0.44434%0.336SS..EExtended strand (participates in β ladder)trans-105.8134.9173.6-165.7-97.3000110K30 N77 G78 D79N25-K30 VanDerWaalsContact OD1-CE 3.26Å; N25-K30 WeakPolarHBondContact OD1-CE 3.43Å; N25-K30 PolarHBondContact OD1-NZ 3.06Å; N25-N77 PolarHBondContact ND2-O 2.8Å; N25-G78 WeakPolarHBondContact CA-O 3.26Å; N25-D79 PolarHBondContact ND2-N 2.93Å; N25-D79 PolarHBondContact ND2-OD1 2.83Å
26D97.6Very high96.4Very high26 Ų2679.1 Ų79.114%0.13936%0.356CS..EExtended strand (participates in β ladder)trans-116.5124.6171.7-171.5-31.8000109.6K28 L29 K30 G78 V80D26-K28 VanDerWaalsContact C-N 3.32Å; D26-K28 PolarHBondContact O-N 2.76Å; D26-K28 WeakPolarHBondContact OD1-CB 3.21Å; D26-K28 PolarHBondContact OD1-N 2.81Å; D26-L29 HydrophobicContact CB-CB 4.15Å; D26-L29 HydrophobicContact CB-CD1 3.9Å; D26-L29 HydrophobicContact CB-CG 4.09Å; D26-L29 WeakPolarHBondContact OD2-CD1 3.49Å; D26-K30 WeakPolarHBondContact O-CE 3.42Å; D26-G78 PolarHBondContact N-O 3.46Å; D26-G78 WeakPolarHBondContact O-CA 2.83Å; D26-V80 HydrophobicContact CB-CG2 4.23Å
27Y96.8Very high96.4Very high169 Ų16982.7 Ų82.766%0.66339%0.394SS*.EExtended strand (participates in β ladder)trans-72.5-21.4-178.876.2-85.6000114
28K97.4Very high96.5Very high145 Ų14583.2 Ų83.263%0.6341%0.408SS*.EExtended strand (participates in β ladder)trans-86-22.1178.7-62.4-173.1-177.7-61.20113D26 K30D26-K28 VanDerWaalsContact C-N 3.32Å; D26-K28 PolarHBondContact O-N 2.76Å; D26-K28 WeakPolarHBondContact OD1-CB 3.21Å; D26-K28 PolarHBondContact OD1-N 2.81Å; K28-K30 VanDerWaalsContact C-N 3.3Å; K28-K30 PolarHBondContact O-N 3.48Å
29L96.7Very high96.6Very high48 Ų4885.7 Ų85.725%0.25142%0.423SS..EExtended strand (participates in β ladder)trans-96.341.1-174.5-60.1175.9000112.1D26 W31 I49 L74 V80D26-L29 HydrophobicContact CB-CB 4.15Å; D26-L29 HydrophobicContact CB-CD1 3.9Å; D26-L29 HydrophobicContact CB-CG 4.09Å; D26-L29 WeakPolarHBondContact OD2-CD1 3.49Å; L29-W31 WeakPolarHBondContact O-CZ3 3.33Å; L29-I49 HydrophobicContact CD1-CB 4.47Å; L29-I49 HydrophobicContact CD1-CG2 3.95Å; L29-L74 HydrophobicContact CB-CD2 4.26Å; L29-L74 HydrophobicContact CD1-CD2 4Å; L29-L74 HydrophobicContact CD1-CG 4.48Å; L29-L74 HydrophobicContact CD2-CD2 4.35Å; L29-L74 HydrophobicContact CG-CD2 4.44Å; L29-V80 HydrophobicContact CD1-CG2 4.2Å
30K96.9Very high96.7Very high102 Ų10282.8 Ų82.844%0.44342%0.416SS..EExtended strand (participates in β ladder)trans-112.9142.9-178-57.2-168.2176.5-173.80110.9N25 D26 K28 Y76 N77N25-K30 VanDerWaalsContact OD1-CE 3.26Å; N25-K30 WeakPolarHBondContact OD1-CE 3.43Å; N25-K30 PolarHBondContact OD1-NZ 3.06Å; D26-K30 WeakPolarHBondContact O-CE 3.42Å; K28-K30 VanDerWaalsContact C-N 3.3Å; K28-K30 PolarHBondContact O-N 3.48Å; K30-Y76 WeakPolarHBondContact CA-O 3.46Å; K30-N77 WeakPolarHBondContact CD-O 3.47Å; K30-N77 WeakPolarHBondContact CE-O 3.29Å; K30-N77 PolarHBondContact NZ-O 3.36Å
31W96.8Very high96.8Very high44 Ų4485.9 Ų85.917%0.16743%0.429CS..  trans-149.6156.4176.467.493.4000110.8L29 P33 F36 V39 I42 L74 R75 Y76L29-W31 WeakPolarHBondContact O-CZ3 3.33Å; W31-P33 WeakPolarHBondContact O-CD 3.3Å; W31-F36 HydrophobicContact CB-CD2 4.03Å; W31-F36 HydrophobicContact CB-CE2 3.93Å; W31-F36 AromaticContact CD1-CD2 3.78Å; W31-F36 HydrophobicContact CG-CD2 4.23Å; W31-V39 PolarHBondContact NE1-O 3.34Å; W31-I42 HydrophobicContact CH2-CD1 4.07Å; W31-I42 HydrophobicContact CH2-CG1 3.81Å; W31-I42 HydrophobicContact CZ2-CG1 4.42Å; W31-I42 HydrophobicContact CZ2-CG2 4.28Å; W31-I42 HydrophobicContact CZ3-CD1 4.18Å; W31-I42 HydrophobicContact CZ3-CG1 4.35Å; W31-L74 HydrophobicContact CH2-CB 4.13Å; W31-L74 HydrophobicContact CZ3-CB 4.25Å; W31-R75 VanDerWaalsContact CH2-C 3.45Å; W31-Y76 PolarHBondContact N-O 2.79Å; W31-Y76 VanDerWaalsContact N-O 3.08Å
32D97.5Very high96.9Very high71 Ų7182 Ų8238%0.3842%0.419SS..  trans-85.7120169.6-170.1-30.2000108.8K34 D35 F36D32-K34 PolarHBondContact O-N 2.9Å; D32-K34 VanDerWaalsContact O-N 3.09Å; D32-K34 VanDerWaalsContact OD1-CB 3.3Å; D32-K34 WeakPolarHBondContact OD1-CB 3.49Å; D32-K34 VanDerWaalsContact OD1-CG 3.28Å; D32-K34 WeakPolarHBondContact OD1-CG 3.27Å; D32-K34 PolarHBondContact OD1-N 2.89Å; D32-D35 PolarHBondContact O-N 2.93Å; D32-F36 WeakPolarHBondContact O-CD2 3.5Å
33P97.4Very high97Very high20 Ų2090.1 Ų90.113%0.1345%0.448CS..THydrogen-bonded Turntrans-53.8-27.6176-27.636.4000114W31 D35 F36 G37 G38 E40 Y76W31-P33 WeakPolarHBondContact O-CD 3.3Å; P33-D35 PolarHBondContact O-N 3.11Å; P33-F36 CarbonylContact O-C 3.38Å; P33-F36 PolarHBondContact O-N 2.78Å; P33-G37 PolarHBondContact O-N 3.35Å; P33-G38 WeakPolarHBondContact O-CA 3.29Å; P33-G38 PolarHBondContact O-N 3.35Å; P33-E40 HydrophobicContact CB-CG 4.47Å; P33-E40 HydrophobicContact CG-CG 4.25Å; P33-Y76 HydrophobicContact CG-CD1 3.91Å; P33-Y76 HydrophobicContact CG-CD2 3.79Å; P33-Y76 HydrophobicContact CG-CE1 4.44Å; P33-Y76 HydrophobicContact CG-CE2 4.38Å; P33-Y76 HydrophobicContact CG-CG 3.54Å
34K96.8Very high96.9Very high173 Ų17387.1 Ų87.175%0.75243%0.434SS*.THydrogen-bonded Turntrans-61.6-41-179.6-65.5169.7-172.61650112.7D32 F36D32-K34 PolarHBondContact O-N 2.9Å; D32-K34 VanDerWaalsContact O-N 3.09Å; D32-K34 VanDerWaalsContact OD1-CB 3.3Å; D32-K34 WeakPolarHBondContact OD1-CB 3.49Å; D32-K34 VanDerWaalsContact OD1-CG 3.28Å; D32-K34 WeakPolarHBondContact OD1-CG 3.27Å; D32-K34 PolarHBondContact OD1-N 2.89Å; K34-F36 PolarHBondContact O-N 3.31Å
35D97.4Very high96.9Very high130 Ų13088.2 Ų88.270%0.69545%0.446SS*.THydrogen-bonded Turntrans-74.3-19.8-179.5-62.3-25.8000112.1D32 P33D32-D35 PolarHBondContact O-N 2.93Å; P33-D35 PolarHBondContact O-N 3.11Å
36F96.3Very high96.7Very high128 Ų12884.3 Ų84.356%0.56143%0.425SS*.THydrogen-bonded Turntrans-115.432.6-176.7-63.6-82.6000112.8W31 D32 P33 K34 G38 V39W31-F36 HydrophobicContact CB-CD2 4.03Å; W31-F36 HydrophobicContact CB-CE2 3.93Å; W31-F36 AromaticContact CD1-CD2 3.78Å; W31-F36 HydrophobicContact CG-CD2 4.23Å; D32-F36 WeakPolarHBondContact O-CD2 3.5Å; P33-F36 CarbonylContact O-C 3.38Å; P33-F36 PolarHBondContact O-N 2.78Å; K34-F36 PolarHBondContact O-N 3.31Å; F36-G38 PolarHBondContact O-N 2.87Å; F36-V39 WeakPolarHBondContact O-CB 3.35Å; F36-V39 VanDerWaalsContact O-CG2 3.29Å; F36-V39 WeakPolarHBondContact O-CG2 3.36Å; F36-V39 PolarHBondContact O-N 2.88Å
37G95.3Very high96.5Very high76 Ų7689.9 Ų89.978%0.78445%0.448SS*.THydrogen-bonded Turntrans67.229.217000000115.2P33P33-G37 PolarHBondContact O-N 3.35Å
38G96.3Very high96.4Very high50 Ų5092 Ų9252%0.51546%0.455SS..THydrogen-bonded Turntrans81.910.4-179.100000114.8P33 F36 E40P33-G38 WeakPolarHBondContact O-CA 3.29Å; P33-G38 PolarHBondContact O-N 3.35Å; F36-G38 PolarHBondContact O-N 2.87Å; G38-E40 PolarHBondContact O-N 3.09Å; G38-E40 VanDerWaalsContact O-N 3.11Å
39V97Very high96.3Very high64 Ų6486.4 Ų86.439%0.38843%0.431SS..  trans-71.4106.5-180175.40000110.7W31 F36 F41 I42W31-V39 PolarHBondContact NE1-O 3.34Å; F36-V39 WeakPolarHBondContact O-CB 3.35Å; F36-V39 VanDerWaalsContact O-CG2 3.29Å; F36-V39 WeakPolarHBondContact O-CG2 3.36Å; F36-V39 PolarHBondContact O-N 2.88Å; V39-F41 WeakPolarHBondContact CG1-O 3.37Å; V39-I42 HydrophobicContact CG1-CG2 3.86Å
40E96.7Very high96.3Very high88 Ų8889.8 Ų89.841%0.41144%0.441SS..  trans-87.6-20.2176.5-70.6-169.4-178.700114.6P33 G38 R75 Y76P33-E40 HydrophobicContact CB-CG 4.47Å; P33-E40 HydrophobicContact CG-CG 4.25Å; G38-E40 PolarHBondContact O-N 3.09Å; G38-E40 VanDerWaalsContact O-N 3.11Å; E40-R75 WeakPolarHBondContact O-CA 3.45Å; E40-Y76 HydrophobicContact CB-CD1 3.81Å; E40-Y76 HydrophobicContact CB-CE1 4.3Å; E40-Y76 HydrophobicContact CG-CD1 3.9Å; E40-Y76 HydrophobicContact CG-CE1 4.04Å; E40-Y76 PolarHBondContact O-N 2.88Å
41F97.3Very high96.2Very high84 Ų8487.9 Ų87.937%0.36843%0.433SS..EExtended strand (participates in β ladder)trans-140.1140.1-171.6-59.9-88.9000112.9V39 L73 L74 R75V39-F41 WeakPolarHBondContact CG1-O 3.37Å; F41-L73 HydrophobicContact CB-CD1 4.15Å; F41-L73 HydrophobicContact CD1-CD1 4.22Å; F41-L73 HydrophobicContact CD1-CD2 4.35Å; F41-L73 HydrophobicContact CD1-CG 4.32Å; F41-L74 VanDerWaalsContact CA-O 3.3Å; F41-L74 WeakPolarHBondContact CA-O 3.5Å; F41-R75 HydrophobicContact CD1-CB 4.21Å; F41-R75 HydrophobicContact CD1-CG 4.43Å; F41-R75 HydrophobicContact CE1-CB 4.2Å; F41-R75 HydrophobicContact CE1-CG 4.11Å; F41-R75 VanDerWaalsContact CE1-CZ 3.44Å
42I96.9Very high96.1Very high66 Ų6686.7 Ų86.734%0.33843%0.431SS..EExtended strand (participates in β ladder)trans-133.4151.4171.564.6179.2000111.3W31 V39 V44 L74W31-I42 HydrophobicContact CH2-CD1 4.07Å; W31-I42 HydrophobicContact CH2-CG1 3.81Å; W31-I42 HydrophobicContact CZ2-CG1 4.42Å; W31-I42 HydrophobicContact CZ2-CG2 4.28Å; W31-I42 HydrophobicContact CZ3-CD1 4.18Å; W31-I42 HydrophobicContact CZ3-CG1 4.35Å; V39-I42 HydrophobicContact CG1-CG2 3.86Å; I42-V44 HydrophobicContact CD1-CG1 4.01Å; I42-V44 HydrophobicContact CG1-CG1 4.1Å; I42-L74 HydrophobicContact CD1-CB 4.48Å; I42-L74 HydrophobicContact CD1-CD2 4.03Å; I42-L74 HydrophobicContact CG1-CB 3.78Å; I42-L74 HydrophobicContact CG1-CD2 4.12Å; I42-L74 PolarHBondContact N-O 2.95Å; I42-L74 PolarHBondContact O-N 3.43Å
43R97.1Very high95.9Very high198 Ų19885.2 Ų85.275%0.74742%0.423SS*.EExtended strand (participates in β ladder)trans-110.7111.2175.9-73-178.6174.3123.3-5.7110.6K71 A72 L73R43-K71 HydrophobicContact CB-CD 4.35Å; R43-A72 CarbonylContact C-O 3.53Å; R43-A72 WeakPolarHBondContact CA-O 3.2Å; R43-L73 HydrophobicContact CG-CD1 3.99Å
44V96.3Very high95.7Very high27 Ų2785.3 Ų85.316%0.16442%0.422CS..EExtended strand (participates in β ladder)trans-111.9151.3-177.3-49.90000111.5I42 S46 I49 K71 A72 L74I42-V44 HydrophobicContact CD1-CG1 4.01Å; I42-V44 HydrophobicContact CG1-CG1 4.1Å; V44-S46 PolarHBondContact O-N 2.89Å; V44-I49 HydrophobicContact CG2-CD1 4.13Å; V44-I49 HydrophobicContact CG2-CG2 3.78Å; V44-K71 CarbonylContact O-C 3.58Å; V44-K71 VanDerWaalsContact O-CA 3.22Å; V44-K71 WeakPolarHBondContact O-CA 3.43Å; V44-K71 WeakPolarHBondContact O-CB 3.47Å; V44-A72 HydrophobicContact CG2-CB 4.48Å; V44-A72 PolarHBondContact N-O 3.47Å; V44-A72 PolarHBondContact O-N 3.12Å; V44-L74 HydrophobicContact CB-CD1 4.47Å; V44-L74 HydrophobicContact CG1-CD1 4.32Å; V44-L74 HydrophobicContact CG1-CD2 4Å; V44-L74 HydrophobicContact CG2-CD1 3.44Å; V44-L74 VanDerWaalsContact CG2-CD1 3.44Å; V44-L74 HydrophobicContact CG2-CD2 4.15Å; V44-L74 HydrophobicContact CG2-CG 4.48Å
45P96.3Very high95.6Very high60 Ų6077.8 Ų77.839%0.3939%0.39SS..EExtended strand (participates in β ladder)trans-62131.1170.3-2032.9000111.1K47 R48P45-K47 PolarHBondContact O-N 2.65Å; P45-R48 PolarHBondContact O-N 3Å
46S94Very high95.5Very high1 Ų171.7 Ų71.71%0.00736%0.358CS..G310 helixtrans-62.2-14179.956.10000114.2V44 R48 D68 T70V44-S46 PolarHBondContact O-N 2.89Å; S46-R48 VanDerWaalsContact C-N 3.34Å; S46-D68 PolarHBondContact OG-O 2.87Å; S46-D68 VanDerWaalsContact OG-O 3.07Å; S46-T70 WeakPolarHBondContact CB-O 3.36Å; S46-T70 PolarHBondContact N-O 3.15Å; S46-T70 PolarHBondContact OG-O 2.88Å
47K93.5Very high95.4Very high143 Ų14367.7 Ų67.762%0.62234%0.339SS*.G310 helixtrans-71.7-18.9171.8-69.6-172174.8-1690115.3P45 D68P45-K47 PolarHBondContact O-N 2.65Å; K47-D68 WeakPolarHBondContact CE-OD1 3.32Å; K47-D68 VanDerWaalsContact CE-OD2 3.26Å; K47-D68 WeakPolarHBondContact CE-OD2 3.2Å; K47-D68 WeakPolarHBondContact CG-OD2 3.45Å; K47-D68 IonicContact NZ-OD1 3.45Å; K47-D68 PolarHBondContact NZ-OD1 2.84Å; K47-D68 VanDerWaalsContact NZ-OD1 3.14Å
48R94.6Very high95.4Very high215 Ų21565.4 Ų65.481%0.81131%0.309SS*.G310 helixtrans-100.9-3.5-174.7-69.8-170.4176.7-172.6-1.1114.3P45 S46P45-R48 PolarHBondContact O-N 3Å; S46-R48 VanDerWaalsContact C-N 3.34Å
49I96.1Very high95.3Very high26 Ų2664.2 Ų64.213%0.13329%0.291CS..SBendtrans-121.2157.3179.759173.2000109.2W24 L29 V44 A72 L74 V80W24-I49 HydrophobicContact CZ2-CD1 4.18Å; L29-I49 HydrophobicContact CD1-CB 4.47Å; L29-I49 HydrophobicContact CD1-CG2 3.95Å; V44-I49 HydrophobicContact CG2-CD1 4.13Å; V44-I49 HydrophobicContact CG2-CG2 3.78Å; I49-A72 HydrophobicContact CD1-CB 3.57Å; I49-L74 HydrophobicContact CD1-CD1 4.36Å; I49-V80 HydrophobicContact CD1-CG1 3.87Å
50W95.9Very high94.8Very high119 Ų11963.3 Ų63.345%0.45129%0.29SS..  trans-64.3142.2166.3178.988.5000109.5W24 P52 I120W24-W50 AromaticContact CD1-CZ3 3.94Å; W24-W50 HydrophobicContact CG-CZ3 4.36Å; W24-W50 VanDerWaalsContact CZ2-O 3.29Å; W24-W50 WeakPolarHBondContact CZ2-O 3.44Å; W24-W50 AromaticContact NE1-CE3 3.84Å; W24-W50 AromaticContact NE1-CZ3 4Å; W50-P52 HydrophobicContact CH2-CB 4.04Å; W50-I120 HydrophobicContact CH2-CD1 4.06Å; W50-I120 HydrophobicContact CZ2-CD1 4.05Å
51K94.6Very high94.2Very high63 Ų6362.6 Ų62.627%0.27429%0.292SS..  trans-141.3143.7176.561.4177.3-173.5-82.80109.4W24 D68 W82W24-K51 HydrophobicContact CH2-CB 4.33Å; W24-K51 HydrophobicContact CZ2-CB 4.42Å; K51-D68 IonicContact NZ-OD2 3.85Å; K51-D68 PolarHBondContact NZ-OD2 3.45Å; K51-W82 HydrophobicContact CB-CE3 4.4Å; K51-W82 HydrophobicContact CB-CZ3 4.39Å; K51-W82 HydrophobicContact CD-CE3 4.36Å; K51-W82 HydrophobicContact CD-CH2 3.77Å; K51-W82 HydrophobicContact CD-CZ2 4.25Å; K51-W82 HydrophobicContact CD-CZ3 3.82Å
52P94.8Very high93.2Very high19 Ų1961.2 Ų61.212%0.12330%0.301CS..  trans-69.9150.3177.829.5-35.4000111.9W50 I54 I120W50-P52 HydrophobicContact CH2-CB 4.04Å; P52-I54 VanDerWaalsContact C-N 3.32Å; P52-I54 HydrophobicContact CB-CD1 4.15Å; P52-I54 HydrophobicContact CB-CG1 4.15Å; P52-I54 HydrophobicContact CG-CG1 4.21Å; P52-I54 PolarHBondContact O-N 2.92Å; P52-I120 HydrophobicContact CB-CD1 4.32Å
53D93Very high92.2Very high39 Ų3965.4 Ų65.421%0.20932%0.324CS..  trans-89.954.7-178.364.3-25.5000112.1V55 S112 W113 T114 Y115D53-V55 PolarHBondContact O-N 2.86Å; D53-S112 WeakPolarHBondContact OD1-CB 3.44Å; D53-S112 PolarHBondContact OD1-OG 3.07Å; D53-W113 PolarHBondContact O-N 3.15Å; D53-W113 PolarHBondContact OD2-N 2.79Å; D53-T114 WeakPolarHBondContact OD2-CB 3.39Å; D53-T114 PolarHBondContact OD2-N 2.91Å; D53-T114 PolarHBondContact OD2-OG1 2.62Å; D53-Y115 WeakPolarHBondContact OD1-CD2 3.47Å
54I94.7Very high91.3Very high22 Ų2260.8 Ų60.811%0.11331%0.31CS..EExtended strand (participates in β ladder)trans-72.3117.4178.9-50.9-55000110P52 F110 G111 L122P52-I54 VanDerWaalsContact C-N 3.32Å; P52-I54 HydrophobicContact CB-CD1 4.15Å; P52-I54 HydrophobicContact CB-CG1 4.15Å; P52-I54 HydrophobicContact CG-CG1 4.21Å; P52-I54 PolarHBondContact O-N 2.92Å; I54-F110 HydrophobicContact CG2-CB 4.19Å; I54-F110 HydrophobicContact CG2-CD1 4.47Å; I54-G111 WeakPolarHBondContact CA-O 3.33Å; I54-L122 HydrophobicContact CD1-CD1 4.48Å; I54-L122 HydrophobicContact CD1-CD2 3.71Å
55V94.4Very high90.4Very high15 Ų1567.8 Ų67.89%0.09134%0.341CS..EExtended strand (participates in β ladder)trans-125156.3-178.5-62.60000111.6D53 Y57 F64 F110 G111 W113D53-V55 PolarHBondContact O-N 2.86Å; V55-Y57 HydrophobicContact CG2-CD1 3.81Å; V55-Y57 HydrophobicContact CG2-CE1 3.69Å; V55-F64 HydrophobicContact CG1-CB 4.48Å; V55-F110 WeakPolarHBondContact O-CA 3.4Å; V55-G111 PolarHBondContact N-O 3.46Å; V55-G111 PolarHBondContact O-N 2.79Å; V55-W113 HydrophobicContact CG1-CB 4.48Å; V55-W113 HydrophobicContact CG2-CB 3.85Å; V55-W113 HydrophobicContact CG2-CD2 4.4Å; V55-W113 HydrophobicContact CG2-CE3 3.83Å; V55-W113 HydrophobicContact CG2-CG 4.46Å
56L95.4Very high89.6Confident2 Ų266 Ų661%0.0133%0.329CS..EExtended strand (participates in β ladder)trans-88.9111.7171.3178.971.5000109.4N58 N59 F64 F88 M108 K109 F110L56-N58 WeakPolarHBondContact CD1-OD1 3.26Å; L56-N59 HydrophobicContact CD2-CB 4.11Å; L56-N59 HydrophobicContact CG-CB 4.36Å; L56-F64 WeakPolarHBondContact O-CD1 3.39Å; L56-F88 HydrophobicContact CB-CD1 3.98Å; L56-F88 HydrophobicContact CB-CE1 4.13Å; L56-F88 HydrophobicContact CD2-CB 4.04Å; L56-F88 HydrophobicContact CD2-CD1 3.73Å; L56-F88 HydrophobicContact CD2-CG 4.23Å; L56-F88 HydrophobicContact CG-CD1 4.45Å; L56-M108 HydrophobicContact CD1-CB 3.92Å; L56-K109 CarbonylContact C-O 3.48Å; L56-K109 WeakPolarHBondContact CA-O 3.11Å; L56-F110 HydrophobicContact CB-CD1 4.28Å; L56-F110 HydrophobicContact CB-CE1 4.04Å; L56-F110 HydrophobicContact CD1-CD1 4.32Å; L56-F110 HydrophobicContact CD1-CE1 3.99Å; L56-F110 HydrophobicContact CD1-CE2 4.29Å; L56-F110 HydrophobicContact CD1-CZ 3.97Å
57Y94.3Very high89Confident45 Ų4570.4 Ų70.418%0.17635%0.352CS..THydrogen-bonded Turntrans-68.8-38.9-177.4-63.4-20.3000112.9V55 N59 K109 S112 W113 Y154 D163V55-Y57 HydrophobicContact CG2-CD1 3.81Å; V55-Y57 HydrophobicContact CG2-CE1 3.69Å; Y57-N59 PolarHBondContact O-N 2.94Å; Y57-K109 HydrophobicContact CD2-CD 3.74Å; Y57-K109 HydrophobicContact CD2-CG 3.77Å; Y57-K109 HydrophobicContact CG-CG 4.42Å; Y57-K109 PolarHBondContact N-O 2.86Å; Y57-S112 PolarHBondContact OH-O 2.88Å; Y57-W113 HydrophobicContact CD1-CE3 4Å; Y57-W113 HydrophobicContact CD1-CZ3 4.07Å; Y57-W113 AromaticContact CE1-CE3 3.86Å; Y57-W113 HydrophobicContact CE1-CE3 3.86Å; Y57-W113 HydrophobicContact CE1-CZ3 4.3Å; Y57-Y154 WeakPolarHBondContact CD2-OH 3.49Å; Y57-Y154 WeakPolarHBondContact CE2-OH 3.27Å; Y57-D163 HydrophobicContact CE2-CB 4.18Å
58N94.6Very high88.3Confident28 Ų2865.3 Ų65.315%0.1533%0.332CS..THydrogen-bonded Turntrans-90.340.1178.370-55.2000112.6L56 S90 S91 T107 K109L56-N58 WeakPolarHBondContact CD1-OD1 3.26Å; N58-S90 CarbonylContact O-C 3.59Å; N58-S90 VanDerWaalsContact O-CA 3.27Å; N58-S90 WeakPolarHBondContact O-CA 3.46Å; N58-S91 PolarHBondContact ND2-O 2.84Å; N58-S91 PolarHBondContact O-N 2.86Å; N58-S91 PolarHBondContact O-OG 2.87Å; N58-T107 PolarHBondContact ND2-O 3.43Å; N58-K109 PolarHBondContact OD1-N 2.88Å
59N93.6Very high87.8Confident24 Ų2462.7 Ų62.713%0.12833%0.326CS..BIsolated β-bridgetrans-72.8134172.5-167.639.1000110.6L56 Y57 V61 G62 F64 K89L56-N59 HydrophobicContact CD2-CB 4.11Å; L56-N59 HydrophobicContact CG-CB 4.36Å; Y57-N59 PolarHBondContact O-N 2.94Å; N59-V61 PolarHBondContact ND2-O 3.07Å; N59-V61 VanDerWaalsContact ND2-O 3.13Å; N59-V61 PolarHBondContact OD1-O 3.18Å; N59-G62 PolarHBondContact ND2-O 2.84Å; N59-F64 HydrophobicContact CB-CD1 3.88Å; N59-F64 HydrophobicContact CB-CE1 3.59Å; N59-F64 HydrophobicContact CB-CZ 4.27Å; N59-K89 PolarHBondContact OD1-O 3.43Å; N59-K89 VanDerWaalsContact OD1-O 3.06Å
60A87Confident87.7Confident46 Ų4663.3 Ų63.338%0.3833%0.331SS..  trans-96.8-30-18000000113.2I13 K89I13-A60 HydrophobicContact CD1-CB 4Å; I13-A60 HydrophobicContact CG1-CB 3.76Å; I13-A60 HydrophobicContact CG2-CB 4.45Å; A60-K89 WeakPolarHBondContact CB-O 3.48Å; A60-K89 PolarHBondContact N-O 3.14Å
61V83.7Confident87.7Confident73 Ų7364.3 Ų64.344%0.44234%0.339SS..SBendtrans-147.2137.2-171.4177.70000111.1I13 N59 K89I13-V61 HydrophobicContact CD1-CG2 3.76Å; N59-V61 PolarHBondContact ND2-O 3.07Å; N59-V61 VanDerWaalsContact ND2-O 3.13Å; N59-V61 PolarHBondContact OD1-O 3.18Å; V61-K89 HydrophobicContact CB-CB 4.27Å; V61-K89 HydrophobicContact CB-CD 3.92Å; V61-K89 HydrophobicContact CG1-CD 4.14Å
62G75.9Confident87.8Confident55 Ų5561.3 Ų61.357%0.56733%0.326SS*.SBendtrans87.1-174.4170.800000114.5N59N59-G62 PolarHBondContact ND2-O 2.84Å
63D76.9Confident87.9Confident153 Ų15363.3 Ų63.382%0.81834%0.335SS*.  trans-70.9141.1-177.1-65-42.1000112.2Q65D63-Q65 VanDerWaalsContact C-N 3.3Å; D63-Q65 PolarHBondContact O-N 2.89Å
64F77.6Confident88.2Confident102 Ų10261.7 Ų61.745%0.44733%0.326SS..SBendtrans-78.1-13.4178.4-65.5-97.3000113.4V55 L56 N59V55-F64 HydrophobicContact CG1-CB 4.48Å; L56-F64 WeakPolarHBondContact O-CD1 3.39Å; N59-F64 HydrophobicContact CB-CD1 3.88Å; N59-F64 HydrophobicContact CB-CE1 3.59Å; N59-F64 HydrophobicContact CB-CZ 4.27Å
65Q77.1Confident88.3Confident173 Ų17365 Ų6581%0.80834%0.337SS*.SBendtrans-91.5138.6-177-67.2-169.44.700112D63D63-Q65 VanDerWaalsContact C-N 3.3Å; D63-Q65 PolarHBondContact O-N 2.89Å
66V80.8Confident88.4Confident24 Ų2468.1 Ų68.115%0.14535%0.348CS..  trans-83.5132.7177.5177.30000111.1L20 D68 P84 A86 F88L20-V66 HydrophobicContact CD1-CG2 4.11Å; V66-D68 PolarHBondContact O-N 3.03Å; V66-P84 HydrophobicContact CG1-CB 3.53Å; V66-P84 HydrophobicContact CG1-CG 3.7Å; V66-A86 HydrophobicContact CG1-CB 4.12Å; V66-A86 HydrophobicContact CG2-CB 4.31Å; V66-F88 HydrophobicContact CG2-CE1 4.42Å; V66-F88 HydrophobicContact CG2-CZ 3.92Å
67D80.8Confident88.5Confident92 Ų9270.6 Ų70.649%0.49236%0.362SS..  trans-60.5112.1-175.6-148.118.4000112K69D67-K69 VanDerWaalsContact C-N 3.28Å; D67-K69 VanDerWaalsContact CG-NZ 3.31Å; D67-K69 PolarHBondContact O-N 3.01Å; D67-K69 VanDerWaalsContact O-N 3.14Å; D67-K69 WeakPolarHBondContact OD1-CE 3.3Å; D67-K69 IonicContact OD1-NZ 2.87Å; D67-K69 PolarHBondContact OD1-NZ 2.59Å; D67-K69 WeakPolarHBondContact OD2-CD 3.44Å; D67-K69 VanDerWaalsContact OD2-CE 3.31Å; D67-K69 WeakPolarHBondContact OD2-CE 3.31Å; D67-K69 IonicContact OD2-NZ 3.74Å; D67-K69 PolarHBondContact OD2-NZ 2.74Å
68D78.4Confident88.6Confident36 Ų3668.5 Ų68.519%0.19335%0.353CS..THydrogen-bonded Turntrans-92.637.1-166.869.6-13.6000114.2S46 K47 K51 V66 W82S46-D68 PolarHBondContact OG-O 2.87Å; S46-D68 VanDerWaalsContact OG-O 3.07Å; K47-D68 WeakPolarHBondContact CE-OD1 3.32Å; K47-D68 VanDerWaalsContact CE-OD2 3.26Å; K47-D68 WeakPolarHBondContact CE-OD2 3.2Å; K47-D68 WeakPolarHBondContact CG-OD2 3.45Å; K47-D68 IonicContact NZ-OD1 3.45Å; K47-D68 PolarHBondContact NZ-OD1 2.84Å; K47-D68 VanDerWaalsContact NZ-OD1 3.14Å; K51-D68 IonicContact NZ-OD2 3.85Å; K51-D68 PolarHBondContact NZ-OD2 3.45Å; V66-D68 PolarHBondContact O-N 3.03Å; D68-W82 HydrophobicContact CB-CZ2 4.36Å
69K84.8Confident88.8Confident161 Ų16169.7 Ų69.770%0.736%0.36SS*.THydrogen-bonded Turntrans-79.3-17.6178.5-65.8167.4-172.6151.40113D67D67-K69 VanDerWaalsContact C-N 3.28Å; D67-K69 VanDerWaalsContact CG-NZ 3.31Å; D67-K69 PolarHBondContact O-N 3.01Å; D67-K69 VanDerWaalsContact O-N 3.14Å; D67-K69 WeakPolarHBondContact OD1-CE 3.3Å; D67-K69 IonicContact OD1-NZ 2.87Å; D67-K69 PolarHBondContact OD1-NZ 2.59Å; D67-K69 WeakPolarHBondContact OD2-CD 3.44Å; D67-K69 VanDerWaalsContact OD2-CE 3.31Å; D67-K69 WeakPolarHBondContact OD2-CE 3.31Å; D67-K69 IonicContact OD2-NZ 3.74Å; D67-K69 PolarHBondContact OD2-NZ 2.74Å
70T93.3Very high89Confident38 Ų3868.6 Ų68.623%0.23335%0.354CS..SBendtrans-80.9153.3-178.656.30000113S46 W82S46-T70 WeakPolarHBondContact CB-O 3.36Å; S46-T70 PolarHBondContact N-O 3.15Å; S46-T70 PolarHBondContact OG-O 2.88Å; T70-W82 PolarHBondContact OG1-NE1 2.85Å
71K95.6Very high89.5Confident140 Ų14068 Ų6861%0.60935%0.345SS*.EExtended strand (participates in β ladder)trans-86.4144173.9-64.3-177.5-177-1800110.5R43 V44R43-K71 HydrophobicContact CB-CD 4.35Å; V44-K71 CarbonylContact O-C 3.58Å; V44-K71 VanDerWaalsContact O-CA 3.22Å; V44-K71 WeakPolarHBondContact O-CA 3.43Å; V44-K71 WeakPolarHBondContact O-CB 3.47Å
72A97.2Very high90.1Very high1 Ų164.9 Ų64.91%0.00833%0.326CS..EExtended strand (participates in β ladder)trans-88.6150.6167.100000110.3R43 V44 I49 L74 V80 W82R43-A72 CarbonylContact C-O 3.53Å; R43-A72 WeakPolarHBondContact CA-O 3.2Å; V44-A72 HydrophobicContact CG2-CB 4.48Å; V44-A72 PolarHBondContact N-O 3.47Å; V44-A72 PolarHBondContact O-N 3.12Å; I49-A72 HydrophobicContact CD1-CB 3.57Å; A72-L74 HydrophobicContact CB-CD1 4.16Å; A72-V80 HydrophobicContact CB-CG1 4.1Å; A72-W82 HydrophobicContact CB-CB 4.07Å; A72-W82 HydrophobicContact CB-CG 4.35Å
73L97.9Very high91Very high61 Ų6164.7 Ų64.732%0.31931%0.311SS..EExtended strand (participates in β ladder)trans-99.2122171.3-179.269.2000108.5F41 R43 T81F41-L73 HydrophobicContact CB-CD1 4.15Å; F41-L73 HydrophobicContact CD1-CD1 4.22Å; F41-L73 HydrophobicContact CD1-CD2 4.35Å; F41-L73 HydrophobicContact CD1-CG 4.32Å; R43-L73 HydrophobicContact CG-CD1 3.99Å; L73-T81 PolarHBondContact N-O 2.74Å; L73-T81 PolarHBondContact O-N 2.93Å
74L97.8Very high91.9Very high4 Ų457.4 Ų57.42%0.02127%0.272CS..EExtended strand (participates in β ladder)trans-104.8137.7174.2-76.955.3000108.1L29 W31 F41 I42 V44 I49 A72 V80L29-L74 HydrophobicContact CB-CD2 4.26Å; L29-L74 HydrophobicContact CD1-CD2 4Å; L29-L74 HydrophobicContact CD1-CG 4.48Å; L29-L74 HydrophobicContact CD2-CD2 4.35Å; L29-L74 HydrophobicContact CG-CD2 4.44Å; W31-L74 HydrophobicContact CH2-CB 4.13Å; W31-L74 HydrophobicContact CZ3-CB 4.25Å; F41-L74 VanDerWaalsContact CA-O 3.3Å; F41-L74 WeakPolarHBondContact CA-O 3.5Å; I42-L74 HydrophobicContact CD1-CB 4.48Å; I42-L74 HydrophobicContact CD1-CD2 4.03Å; I42-L74 HydrophobicContact CG1-CB 3.78Å; I42-L74 HydrophobicContact CG1-CD2 4.12Å; I42-L74 PolarHBondContact N-O 2.95Å; I42-L74 PolarHBondContact O-N 3.43Å; V44-L74 HydrophobicContact CB-CD1 4.47Å; V44-L74 HydrophobicContact CG1-CD1 4.32Å; V44-L74 HydrophobicContact CG1-CD2 4Å; V44-L74 HydrophobicContact CG2-CD1 3.44Å; V44-L74 VanDerWaalsContact CG2-CD1 3.44Å; V44-L74 HydrophobicContact CG2-CD2 4.15Å; V44-L74 HydrophobicContact CG2-CG 4.48Å; I49-L74 HydrophobicContact CD1-CD1 4.36Å; A72-L74 HydrophobicContact CB-CD1 4.16Å; L74-V80 HydrophobicContact CD1-CG1 4.04Å; L74-V80 HydrophobicContact CG-CG2 4.28Å
75R97.8Very high92.7Very high91 Ų9155.3 Ų55.334%0.34327%0.269SS..EExtended strand (participates in β ladder)trans-104.1149.2168.7-178.4-173.1-76.1-86.49.7109.4W31 E40 F41 N77 G78 D79W31-R75 VanDerWaalsContact CH2-C 3.45Å; E40-R75 WeakPolarHBondContact O-CA 3.45Å; F41-R75 HydrophobicContact CD1-CB 4.21Å; F41-R75 HydrophobicContact CD1-CG 4.43Å; F41-R75 HydrophobicContact CE1-CB 4.2Å; F41-R75 HydrophobicContact CE1-CG 4.11Å; F41-R75 VanDerWaalsContact CE1-CZ 3.44Å; R75-N77 WeakPolarHBondContact CB-OD1 3.28Å; R75-N77 WeakPolarHBondContact CD-OD1 3.42Å; R75-N77 WeakPolarHBondContact CG-OD1 3.21Å; R75-N77 PolarHBondContact O-N 2.57Å; R75-G78 PolarHBondContact O-N 2.67Å; R75-D79 HydrophobicContact CB-CB 4.3Å; R75-D79 PolarHBondContact N-O 3.4Å
76Y97Very high93.4Very high82 Ų8247.9 Ų47.932%0.32224%0.237SC..THydrogen-bonded Turntrans-53-27.2-177.573.3-92.5000115.6K30 W31 P33 E40 G78K30-Y76 WeakPolarHBondContact CA-O 3.46Å; W31-Y76 PolarHBondContact N-O 2.79Å; W31-Y76 VanDerWaalsContact N-O 3.08Å; P33-Y76 HydrophobicContact CG-CD1 3.91Å; P33-Y76 HydrophobicContact CG-CD2 3.79Å; P33-Y76 HydrophobicContact CG-CE1 4.44Å; P33-Y76 HydrophobicContact CG-CE2 4.38Å; P33-Y76 HydrophobicContact CG-CG 3.54Å; E40-Y76 HydrophobicContact CB-CD1 3.81Å; E40-Y76 HydrophobicContact CB-CE1 4.3Å; E40-Y76 HydrophobicContact CG-CD1 3.9Å; E40-Y76 HydrophobicContact CG-CE1 4.04Å; E40-Y76 PolarHBondContact O-N 2.88Å; Y76-G78 PolarHBondContact O-N 2.93Å
77N97.1Very high94Very high54 Ų5451.9 Ų51.929%0.28926%0.257SS..EExtended strand (participates in β ladder)trans-79.84.2177.273.4-19.5000113.9N25 K30 R75 D79N25-N77 PolarHBondContact ND2-O 2.8Å; K30-N77 WeakPolarHBondContact CD-O 3.47Å; K30-N77 WeakPolarHBondContact CE-O 3.29Å; K30-N77 PolarHBondContact NZ-O 3.36Å; R75-N77 WeakPolarHBondContact CB-OD1 3.28Å; R75-N77 WeakPolarHBondContact CD-OD1 3.42Å; R75-N77 WeakPolarHBondContact CG-OD1 3.21Å; R75-N77 PolarHBondContact O-N 2.57Å; N77-D79 PolarHBondContact ND2-OD2 2.92Å; N77-D79 WeakPolarHBondContact OD1-CB 3.49Å; N77-D79 PolarHBondContact OD1-N 3.44Å; N77-D79 PolarHBondContact OD1-OD2 3.48Å
78G96.6Very high94.6Very high0 Ų048.2 Ų48.20%024%0.236CC..EExtended strand (participates in β ladder)trans85.94.4-179.700000115.3N25 D26 R75 Y76 V80N25-G78 WeakPolarHBondContact CA-O 3.26Å; D26-G78 PolarHBondContact N-O 3.46Å; D26-G78 WeakPolarHBondContact O-CA 2.83Å; R75-G78 PolarHBondContact O-N 2.67Å; Y76-G78 PolarHBondContact O-N 2.93Å; G78-V80 PolarHBondContact O-N 2.86Å
79D97.6Very high95.4Very high54 Ų5449.6 Ų49.629%0.28924%0.24SC..EExtended strand (participates in β ladder)trans-70.9123.6173-65.9-24.1000110.1N25 R75 N77N25-D79 PolarHBondContact ND2-N 2.93Å; N25-D79 PolarHBondContact ND2-OD1 2.83Å; R75-D79 HydrophobicContact CB-CB 4.3Å; R75-D79 PolarHBondContact N-O 3.4Å; N77-D79 PolarHBondContact ND2-OD2 2.92Å; N77-D79 WeakPolarHBondContact OD1-CB 3.49Å; N77-D79 PolarHBondContact OD1-N 3.44Å; N77-D79 PolarHBondContact OD1-OD2 3.48Å
80V98.1Very high95.9Very high0 Ų041.9 Ų41.90%021%0.207CC..EExtended strand (participates in β ladder)trans-107.8125.4176.8-171.80000108.6I23 W24 D26 L29 I49 A72 L74 G78I23-V80 WeakPolarHBondContact CA-O 3.43Å; W24-V80 HydrophobicContact CD2-CB 3.97Å; W24-V80 HydrophobicContact CD2-CG1 4.3Å; W24-V80 HydrophobicContact CE3-CB 4.47Å; W24-V80 HydrophobicContact CG-CB 4.39Å; W24-V80 HydrophobicContact CH2-CB 4.42Å; W24-V80 HydrophobicContact CH2-CG1 3.7Å; W24-V80 HydrophobicContact CZ2-CB 3.9Å; W24-V80 HydrophobicContact CZ2-CG1 3.37Å; W24-V80 HydrophobicContact CZ3-CG1 4.26Å; W24-V80 PolarHBondContact N-O 3.49Å; W24-V80 PolarHBondContact O-N 3.47Å; D26-V80 HydrophobicContact CB-CG2 4.23Å; L29-V80 HydrophobicContact CD1-CG2 4.2Å; I49-V80 HydrophobicContact CD1-CG1 3.87Å; A72-V80 HydrophobicContact CB-CG1 4.1Å; L74-V80 HydrophobicContact CD1-CG1 4.04Å; L74-V80 HydrophobicContact CG-CG2 4.28Å; G78-V80 PolarHBondContact O-N 2.86Å
81T97.6Very high95.9Very high33 Ų3342.8 Ų42.820%0.20222%0.215CC..EExtended strand (participates in β ladder)trans-115.8121.9172-610000109.5H22 I23 L73 I83H22-T81 WeakPolarHBondContact O-CA 3.47Å; I23-T81 HydrophobicContact CG1-CG2 4.22Å; L73-T81 PolarHBondContact N-O 2.74Å; L73-T81 PolarHBondContact O-N 2.93Å; T81-I83 HydrophobicContact CG2-CD1 4.01Å; T81-I83 HydrophobicContact CG2-CG1 3.94Å
82W96.8Very high95.8Very high8 Ų836.4 Ų36.43%0.0319%0.188CC..EExtended strand (participates in β ladder)trans-126.7130.5176.4-178.548.3000109.7H22 W24 K51 D68 T70 A72 P84H22-W82 PolarHBondContact N-O 2.86Å; H22-W82 AromaticContact ND1-CE3 3.61Å; H22-W82 AromaticContact ND1-CZ3 3.78Å; H22-W82 PolarHBondContact O-N 2.8Å; W24-W82 HydrophobicContact CH2-CB 3.68Å; W24-W82 HydrophobicContact CH2-CE3 4.43Å; W24-W82 HydrophobicContact CH2-CG 4.47Å; W24-W82 HydrophobicContact CZ3-CB 3.75Å; K51-W82 HydrophobicContact CB-CE3 4.4Å; K51-W82 HydrophobicContact CB-CZ3 4.39Å; K51-W82 HydrophobicContact CD-CE3 4.36Å; K51-W82 HydrophobicContact CD-CH2 3.77Å; K51-W82 HydrophobicContact CD-CZ2 4.25Å; K51-W82 HydrophobicContact CD-CZ3 3.82Å; D68-W82 HydrophobicContact CB-CZ2 4.36Å; T70-W82 PolarHBondContact OG1-NE1 2.85Å; A72-W82 HydrophobicContact CB-CB 4.07Å; A72-W82 HydrophobicContact CB-CG 4.35Å; W82-P84 HydrophobicContact CD2-CG 4.14Å; W82-P84 HydrophobicContact CE3-CG 4.28Å; W82-P84 HydrophobicContact CH2-CB 4.31Å; W82-P84 HydrophobicContact CH2-CG 3.79Å; W82-P84 HydrophobicContact CZ2-CB 3.77Å; W82-P84 HydrophobicContact CZ2-CG 3.65Å; W82-P84 HydrophobicContact CZ3-CG 4.11Å
83I95.4Very high95.5Very high51 Ų5144.8 Ų44.826%0.26222%0.224SC..  trans-133.176.3-174.1-43.9-178.4000110.4W19 L20 R21 T81W19-I83 HydrophobicContact CB-CG2 4.02Å; W19-I83 HydrophobicContact CE3-CG2 4.14Å; L20-I83 WeakPolarHBondContact O-CA 3.41Å; R21-I83 HydrophobicContact CG-CD1 4.2Å; R21-I83 HydrophobicContact CG-CG1 4.27Å; T81-I83 HydrophobicContact CG2-CD1 4.01Å; T81-I83 HydrophobicContact CG2-CG1 3.94Å
84P95.1Very high95.1Very high0 Ų042.5 Ų42.50%021%0.212CC..  trans-72.9139.3171.630.9-36.5000111.8L20 V66 W82L20-P84 HydrophobicContact CB-CG 4.38Å; L20-P84 PolarHBondContact N-O 2.85Å; L20-P84 VanDerWaalsContact N-O 3.07Å; L20-P84 WeakPolarHBondContact O-CD 3.36Å; V66-P84 HydrophobicContact CG1-CB 3.53Å; V66-P84 HydrophobicContact CG1-CG 3.7Å; W82-P84 HydrophobicContact CD2-CG 4.14Å; W82-P84 HydrophobicContact CE3-CG 4.28Å; W82-P84 HydrophobicContact CH2-CB 4.31Å; W82-P84 HydrophobicContact CH2-CG 3.79Å; W82-P84 HydrophobicContact CZ2-CB 3.77Å; W82-P84 HydrophobicContact CZ2-CG 3.65Å; W82-P84 HydrophobicContact CZ3-CG 4.11Å
85P94.1Very high94.7Very high58 Ų5846.3 Ų46.338%0.37723%0.233SC..EExtended strand (participates in β ladder)trans-77.6145.116032.5-30.1000109.8L18 W19L18-P85 CarbonylContact O-C 3.59Å; L18-P85 WeakPolarHBondContact O-CA 3.38Å; W19-P85 HydrophobicContact CD2-CB 4.12Å; W19-P85 HydrophobicContact CE3-CB 3.72Å; W19-P85 HydrophobicContact CE3-CG 4.22Å; W19-P85 HydrophobicContact CH2-CB 4.01Å; W19-P85 HydrophobicContact CH2-CG 4.19Å; W19-P85 HydrophobicContact CZ2-CB 4.37Å; W19-P85 HydrophobicContact CZ3-CB 3.67Å; W19-P85 HydrophobicContact CZ3-CG 3.77Å
86A92.2Very high94.2Very high18 Ų1843.1 Ų43.115%0.14922%0.223CC..EExtended strand (participates in β ladder)trans-149.4150.5174.800000111.2L18 V66 F88L18-A86 PolarHBondContact N-O 2.67Å; L18-A86 PolarHBondContact O-N 2.65Å; V66-A86 HydrophobicContact CG1-CB 4.12Å; V66-A86 HydrophobicContact CG2-CB 4.31Å; A86-F88 HydrophobicContact CB-CD2 4.1Å; A86-F88 HydrophobicContact CB-CE1 4.48Å; A86-F88 HydrophobicContact CB-CE2 3.45Å; A86-F88 VanDerWaalsContact CB-CE2 3.45Å; A86-F88 HydrophobicContact CB-CZ 3.65Å
87I92.9Very high93.7Very high108 Ų10840.9 Ų40.955%0.55422%0.218SC*.EExtended strand (participates in β ladder)trans-100.2118.5170.7-46.1-173.9000106.9E15 T16 N17E15-I87 HydrophobicContact CG-CG2 3.83Å; T16-I87 WeakPolarHBondContact O-CA 3.4Å; N17-I87 WeakPolarHBondContact OD1-CG1 3.43Å
88F93.9Very high93.2Very high15 Ų1545.9 Ų45.97%0.06623%0.234CC..EExtended strand (participates in β ladder)trans-108.1134.9-179.3-73.6-71.1000111.4E15 T16 L18 L20 L56 V66 A86 F110E15-F88 CarbonylContact C-O 3.58Å; E15-F88 WeakPolarHBondContact CA-O 3.49Å; T16-F88 PolarHBondContact N-O 3.26Å; T16-F88 PolarHBondContact O-N 2.99Å; L18-F88 HydrophobicContact CB-CD2 3.98Å; L18-F88 HydrophobicContact CB-CE2 4.19Å; L18-F88 HydrophobicContact CD1-CD2 3.72Å; L18-F88 HydrophobicContact CD1-CE2 4.28Å; L18-F88 HydrophobicContact CG-CD2 4.06Å; L20-F88 HydrophobicContact CD1-CE2 4.02Å; L20-F88 HydrophobicContact CD1-CZ 3.72Å; L20-F88 HydrophobicContact CD2-CE2 4.22Å; L20-F88 HydrophobicContact CG-CE2 4.05Å; L20-F88 HydrophobicContact CG-CZ 4.28Å; L56-F88 HydrophobicContact CB-CD1 3.98Å; L56-F88 HydrophobicContact CB-CE1 4.13Å; L56-F88 HydrophobicContact CD2-CB 4.04Å; L56-F88 HydrophobicContact CD2-CD1 3.73Å; L56-F88 HydrophobicContact CD2-CG 4.23Å; L56-F88 HydrophobicContact CG-CD1 4.45Å; V66-F88 HydrophobicContact CG2-CE1 4.42Å; V66-F88 HydrophobicContact CG2-CZ 3.92Å; A86-F88 HydrophobicContact CB-CD2 4.1Å; A86-F88 HydrophobicContact CB-CE1 4.48Å; A86-F88 HydrophobicContact CB-CE2 3.45Å; A86-F88 VanDerWaalsContact CB-CE2 3.45Å; A86-F88 HydrophobicContact CB-CZ 3.65Å; F88-F110 HydrophobicContact CD1-CE1 4.31Å; F88-F110 HydrophobicContact CD2-CE1 4.39Å; F88-F110 HydrophobicContact CD2-CZ 4.3Å; F88-F110 AromaticContact CE1-CE1 3.99Å; F88-F110 HydrophobicContact CE1-CE1 3.99Å; F88-F110 HydrophobicContact CE2-CE1 4.03Å; F88-F110 HydrophobicContact CE2-CZ 4.28Å; F88-F110 AromaticContact CZ-CE1 3.85Å; F88-F110 HydrophobicContact CZ-CE1 3.85Å
89K95.1Very high92.7Very high64 Ų6447.6 Ų47.628%0.27824%0.242SC..EExtended strand (participates in β ladder)trans-114.873178.8-70.4-176.5173.7-174.40109.9I13 M14 E15 N59 A60 V61I13-K89 HydrophobicContact CG2-CB 4.01Å; I13-K89 HydrophobicContact CG2-CG 4.48Å; M14-K89 CarbonylContact O-C 3.53Å; M14-K89 WeakPolarHBondContact O-CA 3.4Å; E15-K89 HydrophobicContact CB-CG 4.44Å; E15-K89 HydrophobicContact CG-CG 4.1Å; E15-K89 WeakPolarHBondContact OE1-CE 3.33Å; E15-K89 IonicContact OE1-NZ 3.68Å; E15-K89 PolarHBondContact OE1-NZ 3.28Å; E15-K89 VanDerWaalsContact OE1-NZ 3.15Å; E15-K89 VanDerWaalsContact OE2-CE 3.24Å; E15-K89 WeakPolarHBondContact OE2-CE 3.44Å; E15-K89 IonicContact OE2-NZ 3.05Å; E15-K89 PolarHBondContact OE2-NZ 3.3Å; N59-K89 PolarHBondContact OD1-O 3.43Å; N59-K89 VanDerWaalsContact OD1-O 3.06Å; A60-K89 WeakPolarHBondContact CB-O 3.48Å; A60-K89 PolarHBondContact N-O 3.14Å; V61-K89 HydrophobicContact CB-CB 4.27Å; V61-K89 HydrophobicContact CB-CD 3.92Å; V61-K89 HydrophobicContact CG1-CD 4.14Å
90S95.2Very high92.3Very high0 Ų045.2 Ų45.20%023%0.229CC..EExtended strand (participates in β ladder)trans-72.8136.9-179.749.20000111.7M14 N58M14-S90 WeakPolarHBondContact CE-OG 3.37Å; M14-S90 PolarHBondContact N-O 3.2Å; M14-S90 PolarHBondContact O-N 3.1Å; M14-S90 PolarHBondContact O-OG 2.85Å; N58-S90 CarbonylContact O-C 3.59Å; N58-S90 VanDerWaalsContact O-CA 3.27Å; N58-S90 WeakPolarHBondContact O-CA 3.46Å
91S94Very high91.9Very high56 Ų5650.9 Ų50.939%0.39225%0.254SS..EExtended strand (participates in β ladder)trans-69.4132.9164.453.90000110Q12 N58Q12-S91 WeakPolarHBondContact O-CA 3.44Å; N58-S91 PolarHBondContact ND2-O 2.84Å; N58-S91 PolarHBondContact O-N 2.86Å; N58-S91 PolarHBondContact O-OG 2.87Å
92C92.8Very high91.6Very high7 Ų749.5 Ų49.55%0.04725%0.245CC..  trans-140.8127.2-178.9173.20000109.9Q12 M14 I94 C106Q12-C92 WeakPolarHBondContact CB-O 3.36Å; Q12-C92 PolarHBondContact O-N 2.64Å; M14-C92 HydrophobicContact CB-CB 4.5Å; C92-I94 HydrophobicContact CB-CD1 4.38Å; C92-I94 PolarHBondContact O-N 2.86Å; C92-I94 VanDerWaalsContact SG-CD1 3.59Å; C92-C106 HydrophobicContact CB-CB 3.69Å; C92-C106 WeakPolarHBondContact CB-SG 3.34Å; C92-C106 WeakPolarHBondContact SG-CA 3.22Å; C92-C106 WeakPolarHBondContact SG-CB 3.14Å; C92-C106 CovalentContact SG-SG 2.03Å; C92-C106 PolarHBondContact SG-SG 3.07Å
93K90.3Very high91.5Very high177 Ų17756.2 Ų56.277%0.7727%0.271SS*.  trans-74.8109174.4-173.3-173.8177.3-171.10109.5
94I90.3Very high91.5Very high12 Ų1254.1 Ų54.16%0.06226%0.26CS..  trans-88.3136.4176.1-55.3-57.4000109.7V7 E9 C92 V96 Q104V7-I94 HydrophobicContact CG1-CD1 3.79Å; V7-I94 HydrophobicContact CG1-CG1 4.39Å; E9-I94 HydrophobicContact CB-CG2 4.02Å; E9-I94 HydrophobicContact CG-CG2 3.86Å; C92-I94 HydrophobicContact CB-CD1 4.38Å; C92-I94 PolarHBondContact O-N 2.86Å; C92-I94 VanDerWaalsContact SG-CD1 3.59Å; I94-V96 HydrophobicContact CG2-CG1 3.9Å; I94-Q104 HydrophobicContact CD1-CB 4.34Å; I94-Q104 HydrophobicContact CD1-CG 4.22Å; I94-Q104 HydrophobicContact CG2-CG 4.43Å
95D88.3Confident91.5Very high85 Ų8557.3 Ų57.346%0.45528%0.277SS..  trans-111.2113170.7-174.3-10.6000110.1T97 Q104D95-T97 VanDerWaalsContact OD1-CB 3.25Å; D95-T97 WeakPolarHBondContact OD1-CB 3.34Å; D95-T97 PolarHBondContact OD1-N 2.92Å; D95-T97 PolarHBondContact OD1-OG1 2.9Å; D95-Q104 PolarHBondContact O-NE2 3.04Å
96V87.3Confident91.7Very high23 Ų2354.5 Ų54.514%0.13926%0.26CS..  trans-95.48.8-176.5-63.50000113.7I94 Y98 F99 V233 P235I94-V96 HydrophobicContact CG2-CG1 3.9Å; V96-Y98 VanDerWaalsContact C-N 3.28Å; V96-Y98 PolarHBondContact O-N 3.3Å; V96-F99 HydrophobicContact CB-CB 4.44Å; V96-F99 VanDerWaalsContact O-CB 3.3Å; V96-F99 WeakPolarHBondContact O-CB 3.29Å; V96-F99 PolarHBondContact O-N 3.07Å; V96-F99 VanDerWaalsContact O-N 3.12Å; V96-V233 HydrophobicContact CG2-CG2 3.61Å; V96-P235 HydrophobicContact CB-CG 4.35Å; V96-P235 HydrophobicContact CG2-CG 3.97Å; V96-P235 WeakPolarHBondContact O-CB 3.28Å
97T86.6Confident91.9Very high36 Ų3656.3 Ų56.322%0.22127%0.269CS..THydrogen-bonded Turntrans-51.6-44-176-60.30000112.9D95 L236D95-T97 VanDerWaalsContact OD1-CB 3.25Å; D95-T97 WeakPolarHBondContact OD1-CB 3.34Å; D95-T97 PolarHBondContact OD1-N 2.92Å; D95-T97 PolarHBondContact OD1-OG1 2.9Å; T97-L236 HydrophobicContact CG2-CD1 3.96Å; T97-L236 PolarHBondContact O-N 3.05Å
98Y87.9Confident92Very high158 Ų15851.1 Ų51.162%0.6224%0.242SC*.THydrogen-bonded Turntrans-101.317.5-177.3-65.3-75.1000114.7V96 F101 L236V96-Y98 VanDerWaalsContact C-N 3.28Å; V96-Y98 PolarHBondContact O-N 3.3Å; Y98-F101 CarbonylContact O-C 3.41Å; Y98-F101 WeakPolarHBondContact O-CA 3.48Å; Y98-F101 PolarHBondContact O-N 3.29Å; Y98-L236 HydrophobicContact CD1-CD2 4.34Å; Y98-L236 HydrophobicContact CE1-CD2 4.29Å
99F85.6Confident92.2Very high37 Ų3752.7 Ų52.716%0.16225%0.249CC..THydrogen-bonded Turntrans-54.8136.2179.8-176-81.2000111.9V96 Y177 P235 I237V96-F99 HydrophobicContact CB-CB 4.44Å; V96-F99 VanDerWaalsContact O-CB 3.3Å; V96-F99 WeakPolarHBondContact O-CB 3.29Å; V96-F99 PolarHBondContact O-N 3.07Å; V96-F99 VanDerWaalsContact O-N 3.12Å; F99-Y177 AromaticContact CE1-CD1 3.81Å; F99-Y177 HydrophobicContact CE1-CD1 3.81Å; F99-Y177 HydrophobicContact CE1-CE1 4.07Å; F99-Y177 HydrophobicContact CE1-CG 4.13Å; F99-Y177 AromaticContact CZ-CD1 3.69Å; F99-Y177 HydrophobicContact CZ-CD1 3.69Å; F99-Y177 HydrophobicContact CZ-CD2 4.33Å; F99-Y177 AromaticContact CZ-CE1 3.48Å; F99-Y177 HydrophobicContact CZ-CE1 3.48Å; F99-Y177 VanDerWaalsContact CZ-CE1 3.48Å; F99-Y177 HydrophobicContact CZ-CE2 4.16Å; F99-Y177 HydrophobicContact CZ-CG 4.1Å; F99-Y177 AromaticContact CZ-CZ 3.71Å; F99-P235 HydrophobicContact CB-CB 4.43Å; F99-I237 HydrophobicContact CD1-CG2 3.91Å; F99-I237 WeakPolarHBondContact O-CG2 3.29Å
100P88.4Confident92.2Very high3 Ų350.1 Ų50.12%0.01924%0.238CC..THydrogen-bonded Turncis-94.413.72.939.6-38.9000114.2D102 P174 Y177P100-D102 VanDerWaalsContact C-OD1 3.29Å; P100-D102 PolarHBondContact O-N 3.29Å; P100-P174 HydrophobicContact CB-CB 4.25Å; P100-P174 HydrophobicContact CG-CB 4.01Å; P100-Y177 HydrophobicContact CB-CD2 3.83Å; P100-Y177 HydrophobicContact CB-CG 3.88Å
101F90.9Very high92.3Very high120 Ų12050.1 Ų50.153%0.52624%0.238SC..SBendtrans-94.839179.9-58.2-81.6000111.1Y98 P174 I182Y98-F101 CarbonylContact O-C 3.41Å; Y98-F101 WeakPolarHBondContact O-CA 3.48Å; Y98-F101 PolarHBondContact O-N 3.29Å; F101-P174 HydrophobicContact CD1-CB 3.71Å; F101-P174 HydrophobicContact CD1-CG 3.7Å; F101-P174 HydrophobicContact CE1-CB 3.53Å; F101-P174 HydrophobicContact CE1-CG 3.5Å; F101-P174 HydrophobicContact CG-CB 4.4Å; F101-P174 HydrophobicContact CZ-CB 4.08Å; F101-P174 HydrophobicContact CZ-CG 4.44Å; F101-I182 HydrophobicContact CE2-CD1 4.28Å
102D91.6Very high92.4Very high3 Ų347.6 Ų47.62%0.01622%0.22CC..  trans-91.3148.4-169.757.5-55.2000114P100 Q104 R172P100-D102 VanDerWaalsContact C-OD1 3.29Å; P100-D102 PolarHBondContact O-N 3.29Å; D102-Q104 PolarHBondContact OD2-NE2 2.93Å; D102-R172 PolarHBondContact O-N 2.94Å; D102-R172 IonicContact OD1-CZ 3.17Å; D102-R172 IonicContact OD1-NE 3.15Å; D102-R172 PolarHBondContact OD1-NE 2.87Å; D102-R172 IonicContact OD1-NH2 2.9Å; D102-R172 IonicContact OD2-CZ 2.71Å; D102-R172 IonicContact OD2-NE 2.66Å; D102-R172 PolarHBondContact OD2-NE 2.97Å; D102-R172 IonicContact OD2-NH2 3.28Å; D102-R172 PolarHBondContact OD2-NH2 3.22Å
103Y94.3Very high92.3Very high149 Ų14955.1 Ų55.158%0.58425%0.247SC*.EExtended strand (participates in β ladder)trans-114128.7168.9-65.4-101.2000107.3I143 I170 R171Y103-I143 HydrophobicContact CD1-CD1 3.66Å; Y103-I143 HydrophobicContact CE1-CD1 3.55Å; Y103-I170 WeakPolarHBondContact CA-O 3.33Å; Y103-R171 HydrophobicContact CD1-CB 3.98Å; Y103-R171 HydrophobicContact CD1-CG 4.19Å; Y103-R171 HydrophobicContact CE1-CB 4.09Å; Y103-R171 VanDerWaalsContact CE1-CD 3.49Å; Y103-R171 HydrophobicContact CE1-CG 4Å; Y103-R171 WeakPolarHBondContact OH-CD 3.32Å; Y103-R171 PolarHBondContact OH-NH1 2.94Å
104Q95Very high92.5Very high7 Ų750.8 Ų50.83%0.03324%0.236CC..EExtended strand (participates in β ladder)trans-114.9146.5177.2-53.6-60.2-23.200109.9I94 D95 D102 W140 I170I94-Q104 HydrophobicContact CD1-CB 4.34Å; I94-Q104 HydrophobicContact CD1-CG 4.22Å; I94-Q104 HydrophobicContact CG2-CG 4.43Å; D95-Q104 PolarHBondContact O-NE2 3.04Å; D102-Q104 PolarHBondContact OD2-NE2 2.93Å; Q104-W140 HydrophobicContact CB-CZ3 4.4Å; Q104-W140 HydrophobicContact CG-CH2 3.66Å; Q104-W140 HydrophobicContact CG-CZ3 3.79Å; Q104-I170 HydrophobicContact CB-CD1 4.25Å; Q104-I170 HydrophobicContact CB-CG1 3.8Å; Q104-I170 PolarHBondContact N-O 2.87Å; Q104-I170 PolarHBondContact O-N 3.05Å
105N95.9Very high92.7Very high67 Ų6753.9 Ų53.936%0.35825%0.248SC..EExtended strand (participates in β ladder)trans-122.6100.8173.8-178.316000109.4S167 L168 Y169N105-S167 PolarHBondContact ND2-OG 2.95Å; N105-S167 PolarHBondContact OD1-OG 3.06Å; N105-L168 WeakPolarHBondContact CA-O 3.33Å; N105-Y169 HydrophobicContact CB-CD1 3.95Å; N105-Y169 HydrophobicContact CB-CE1 3.88Å; N105-Y169 VanDerWaalsContact ND2-CE1 3.33Å; N105-Y169 WeakPolarHBondContact ND2-CE1 3.35Å; N105-Y169 PolarHBondContact ND2-OH 2.88Å
106C96.4Very high93.1Very high0 Ų050.7 Ų50.70%023%0.231CC..EExtended strand (participates in β ladder)trans-104.5126.5-178.6-68.90000111.7M14 C92 L168M14-C106 HydrophobicContact CE-CB 3.56Å; M14-C106 HydrophobicContact SD-CB 3.53Å; M14-C106 VanDerWaalsContact SD-CB 3.53Å; C92-C106 HydrophobicContact CB-CB 3.69Å; C92-C106 WeakPolarHBondContact CB-SG 3.34Å; C92-C106 WeakPolarHBondContact SG-CA 3.22Å; C92-C106 WeakPolarHBondContact SG-CB 3.14Å; C92-C106 CovalentContact SG-SG 2.03Å; C92-C106 PolarHBondContact SG-SG 3.07Å; C106-L168 PolarHBondContact N-O 3.13Å; C106-L168 WeakPolarHBondContact O-CB 3.49Å; C106-L168 PolarHBondContact O-N 3.34Å
107T96.8Very high93.4Very high55 Ų5553.3 Ų53.334%0.33724%0.24SC..EExtended strand (participates in β ladder)trans-97.4145.9-179.853.90000112N58 T165 Y166N58-T107 PolarHBondContact ND2-O 3.43Å; T107-T165 HydrophobicContact CG2-CG2 4.21Å; T107-Y166 CarbonylContact C-O 3.51Å; T107-Y166 VanDerWaalsContact CA-O 3.28Å; T107-Y166 WeakPolarHBondContact CA-O 3.24Å
108M96.3Very high93.9Very high0 Ų056.1 Ų56.10%027%0.267CS..EExtended strand (participates in β ladder)trans-126.6114.3169.4-62.4-179.8-60.300108.5M14 T16 L18 L56 F110 I129 T165 Y166 L168M14-M108 HydrophobicContact CE-CG 3.75Å; M14-M108 HydrophobicContact CE-SD 3.91Å; T16-M108 HydrophobicContact CG2-SD 4.43Å; L18-M108 HydrophobicContact CD1-CE 3.95Å; L18-M108 HydrophobicContact CD1-SD 3.91Å; L56-M108 HydrophobicContact CD1-CB 3.92Å; M108-F110 HydrophobicContact CB-CD2 4.4Å; M108-F110 HydrophobicContact CB-CE2 3.69Å; M108-F110 HydrophobicContact CB-CZ 4.27Å; M108-I129 HydrophobicContact CE-CD1 3.92Å; M108-T165 WeakPolarHBondContact O-CA 3.39Å; M108-Y166 PolarHBondContact N-O 3.47Å; M108-Y166 PolarHBondContact O-N 2.86Å; M108-L168 HydrophobicContact CE-CD1 3.5Å; M108-L168 VanDerWaalsContact CE-CD1 3.5Å; M108-L168 HydrophobicContact CE-CG 4.32Å; M108-L168 HydrophobicContact SD-CD1 4.2Å
109K96.4Very high94.3Very high47 Ų4755.5 Ų55.520%0.20427%0.267CS..EExtended strand (participates in β ladder)trans-103.7104.2-172.9-175.6171.1-169.6-171.20111.2L56 Y57 N58 Y154 D163L56-K109 CarbonylContact C-O 3.48Å; L56-K109 WeakPolarHBondContact CA-O 3.11Å; Y57-K109 HydrophobicContact CD2-CD 3.74Å; Y57-K109 HydrophobicContact CD2-CG 3.77Å; Y57-K109 HydrophobicContact CG-CG 4.42Å; Y57-K109 PolarHBondContact N-O 2.86Å; N58-K109 PolarHBondContact OD1-N 2.88Å; K109-Y154 PolarHBondContact NZ-OH 3.17Å; K109-D163 WeakPolarHBondContact CE-OD1 3.39Å; K109-D163 VanDerWaalsContact CE-OD2 3.23Å; K109-D163 WeakPolarHBondContact CE-OD2 3.23Å; K109-D163 HydrophobicContact CG-CB 4.33Å; K109-D163 IonicContact NZ-OD1 2.76Å; K109-D163 PolarHBondContact NZ-OD1 2.99Å
110F96.8Very high94.8Very high11 Ų1154.9 Ų54.95%0.04827%0.265CS..EExtended strand (participates in β ladder)trans-100.9137.2179.1-63.8-82000111.5L18 L20 I54 V55 L56 F88 M108 D163 I164 Y166L18-F110 HydrophobicContact CD1-CE2 4.44Å; L18-F110 HydrophobicContact CD1-CZ 3.93Å; L20-F110 HydrophobicContact CD2-CE1 4.12Å; L20-F110 HydrophobicContact CD2-CZ 4.29Å; I54-F110 HydrophobicContact CG2-CB 4.19Å; I54-F110 HydrophobicContact CG2-CD1 4.47Å; V55-F110 WeakPolarHBondContact O-CA 3.4Å; L56-F110 HydrophobicContact CB-CD1 4.28Å; L56-F110 HydrophobicContact CB-CE1 4.04Å; L56-F110 HydrophobicContact CD1-CD1 4.32Å; L56-F110 HydrophobicContact CD1-CE1 3.99Å; L56-F110 HydrophobicContact CD1-CE2 4.29Å; L56-F110 HydrophobicContact CD1-CZ 3.97Å; F88-F110 HydrophobicContact CD1-CE1 4.31Å; F88-F110 HydrophobicContact CD2-CE1 4.39Å; F88-F110 HydrophobicContact CD2-CZ 4.3Å; F88-F110 AromaticContact CE1-CE1 3.99Å; F88-F110 HydrophobicContact CE1-CE1 3.99Å; F88-F110 HydrophobicContact CE2-CE1 4.03Å; F88-F110 HydrophobicContact CE2-CZ 4.28Å; F88-F110 AromaticContact CZ-CE1 3.85Å; F88-F110 HydrophobicContact CZ-CE1 3.85Å; M108-F110 HydrophobicContact CB-CD2 4.4Å; M108-F110 HydrophobicContact CB-CE2 3.69Å; M108-F110 HydrophobicContact CB-CZ 4.27Å; F110-D163 CarbonylContact O-C 3.57Å; F110-D163 WeakPolarHBondContact O-CA 3.3Å; F110-D163 WeakPolarHBondContact O-CB 3.32Å; F110-I164 PolarHBondContact N-O 3.12Å; F110-I164 PolarHBondContact O-N 2.96Å; F110-Y166 AromaticContact CD2-CD2 3.97Å; F110-Y166 HydrophobicContact CD2-CD2 3.97Å; F110-Y166 HydrophobicContact CD2-CE2 4.28Å; F110-Y166 HydrophobicContact CE2-CD2 4.17Å
111G95.9Very high95.1Very high0 Ų058.7 Ų58.70%029%0.286CS..EExtended strand (participates in β ladder)trans-158.7168.8174.700000112.2I54 V55I54-G111 WeakPolarHBondContact CA-O 3.33Å; V55-G111 PolarHBondContact N-O 3.46Å; V55-G111 PolarHBondContact O-N 2.79Å
112S95.8Very high95.4Very high3 Ų354.1 Ų54.12%0.02127%0.267CS..EExtended strand (participates in β ladder)trans-73.1133.8166.1172.20000109.1D53 Y57 Y115D53-S112 WeakPolarHBondContact OD1-CB 3.44Å; D53-S112 PolarHBondContact OD1-OG 3.07Å; Y57-S112 PolarHBondContact OH-O 2.88Å; S112-Y115 WeakPolarHBondContact OG-CB 3.41Å; S112-Y115 WeakPolarHBondContact OG-CD2 3.27Å; S112-Y115 PolarHBondContact OG-N 2.96Å; S112-Y115 VanDerWaalsContact OG-N 3.12Å
113W92.6Very high95.6Very high164 Ų16459.2 Ų59.262%0.62130%0.298SS*.SBendtrans-74.9-40.5179.6-171.6-106.6000113D53 V55 Y57D53-W113 PolarHBondContact O-N 3.15Å; D53-W113 PolarHBondContact OD2-N 2.79Å; V55-W113 HydrophobicContact CG1-CB 4.48Å; V55-W113 HydrophobicContact CG2-CB 3.85Å; V55-W113 HydrophobicContact CG2-CD2 4.4Å; V55-W113 HydrophobicContact CG2-CE3 3.83Å; V55-W113 HydrophobicContact CG2-CG 4.46Å; Y57-W113 HydrophobicContact CD1-CE3 4Å; Y57-W113 HydrophobicContact CD1-CZ3 4.07Å; Y57-W113 AromaticContact CE1-CE3 3.86Å; Y57-W113 HydrophobicContact CE1-CE3 3.86Å; Y57-W113 HydrophobicContact CE1-CZ3 4.3Å
114T93.2Very high95.7Very high87 Ų8754.1 Ų54.153%0.53428%0.28SS..SBendtrans-109.2-22-169.459.50000115D53D53-T114 WeakPolarHBondContact OD2-CB 3.39Å; D53-T114 PolarHBondContact OD2-N 2.91Å; D53-T114 PolarHBondContact OD2-OG1 2.62Å
115Y95.4Very high95.7Very high77 Ų7759.9 Ų59.930%0.30231%0.31SS..  trans-99133.2-176.4-60.2-94.4000111.7D53 S112 K119 I120 Y161D53-Y115 WeakPolarHBondContact OD1-CD2 3.47Å; S112-Y115 WeakPolarHBondContact OG-CB 3.41Å; S112-Y115 WeakPolarHBondContact OG-CD2 3.27Å; S112-Y115 PolarHBondContact OG-N 2.96Å; S112-Y115 VanDerWaalsContact OG-N 3.12Å; Y115-K119 HydrophobicContact CD1-CB 3.91Å; Y115-K119 HydrophobicContact CD1-CD 3.94Å; Y115-I120 HydrophobicContact CD1-CD1 4.17Å; Y115-I120 HydrophobicContact CD1-CG1 4.23Å; Y115-I120 HydrophobicContact CD2-CD1 3.49Å; Y115-I120 VanDerWaalsContact CD2-CD1 3.49Å; Y115-I120 HydrophobicContact CD2-CG1 4.33Å; Y115-I120 HydrophobicContact CE2-CD1 4.12Å; Y115-I120 HydrophobicContact CG-CD1 3.52Å; Y115-I120 HydrophobicContact CG-CG1 3.84Å; Y115-Y161 WeakPolarHBondContact O-CD1 3.46Å
116D95.3Very high95.5Very high18 Ų1858.7 Ų58.710%0.09631%0.314CS..  trans-77.4165.6170.363.3-61.5000111.7A118 K119 I120 E159 Y161D116-A118 PolarHBondContact O-N 3.27Å; D116-A118 VanDerWaalsContact O-N 3.09Å; D116-A118 WeakPolarHBondContact OD2-CB 3.35Å; D116-A118 PolarHBondContact OD2-N 3.22Å; D116-K119 PolarHBondContact O-N 3.01Å; D116-K119 VanDerWaalsContact OD1-CD 3.29Å; D116-K119 WeakPolarHBondContact OD1-CD 3.23Å; D116-K119 WeakPolarHBondContact OD1-CE 3.39Å; D116-K119 VanDerWaalsContact OD1-CG 3.28Å; D116-K119 WeakPolarHBondContact OD1-CG 3.44Å; D116-K119 IonicContact OD1-NZ 3.08Å; D116-K119 PolarHBondContact OD1-NZ 2.84Å; D116-K119 IonicContact OD2-NZ 3.18Å; D116-I120 PolarHBondContact O-N 3.19Å; D116-E159 HydrophobicContact CB-CB 3.97Å; D116-E159 HydrophobicContact CB-CG 4.45Å; D116-Y161 HydrophobicContact CB-CE1 4.46Å
117K95.5Very high95.4Very high77 Ų7763.1 Ų63.134%0.33535%0.345SS..THydrogen-bonded Turntrans-54-31.1-178.5179175.3179.3-179.40113.9K119 D151 I160 T162K117-K119 VanDerWaalsContact C-N 3.28Å; K117-K119 PolarHBondContact O-N 2.82Å; K117-D151 HydrophobicContact CD-CB 4.26Å; K117-D151 VanDerWaalsContact NZ-CG 3.29Å; K117-D151 IonicContact NZ-OD1 2.67Å; K117-D151 IonicContact NZ-OD2 2.84Å; K117-D151 PolarHBondContact NZ-OD2 3.43Å; K117-I160 VanDerWaalsContact CB-O 3.27Å; K117-I160 WeakPolarHBondContact CB-O 3.38Å; K117-I160 HydrophobicContact CD-CG2 4.27Å; K117-I160 PolarHBondContact N-O 3.21Å; K117-T162 WeakPolarHBondContact CB-OG1 3.47Å; K117-T162 WeakPolarHBondContact CG-OG1 3.44Å
118A95.7Very high95.3Very high95 Ų9564.1 Ų64.179%0.78535%0.351SS*.THydrogen-bonded Turntrans-75.5-16.6179.900000113.2D116D116-A118 PolarHBondContact O-N 3.27Å; D116-A118 VanDerWaalsContact O-N 3.09Å; D116-A118 WeakPolarHBondContact OD2-CB 3.35Å; D116-A118 PolarHBondContact OD2-N 3.22Å
119K95.8Very high95.2Very high145 Ų14565 Ų6563%0.6336%0.356SS*.THydrogen-bonded Turntrans-102.9-42.4177.1-62.5-175.4-168.485.40112.7Y115 D116 K117Y115-K119 HydrophobicContact CD1-CB 3.91Å; Y115-K119 HydrophobicContact CD1-CD 3.94Å; D116-K119 PolarHBondContact O-N 3.01Å; D116-K119 VanDerWaalsContact OD1-CD 3.29Å; D116-K119 WeakPolarHBondContact OD1-CD 3.23Å; D116-K119 WeakPolarHBondContact OD1-CE 3.39Å; D116-K119 VanDerWaalsContact OD1-CG 3.28Å; D116-K119 WeakPolarHBondContact OD1-CG 3.44Å; D116-K119 IonicContact OD1-NZ 3.08Å; D116-K119 PolarHBondContact OD1-NZ 2.84Å; D116-K119 IonicContact OD2-NZ 3.18Å; K117-K119 VanDerWaalsContact C-N 3.28Å; K117-K119 PolarHBondContact O-N 2.82Å
120I96.1Very high95.1Very high24 Ų2466.9 Ų66.912%0.12337%0.368CS..  trans-129.2112.3175-63.3-174000108.8W50 P52 Y115 D116 L122W50-I120 HydrophobicContact CH2-CD1 4.06Å; W50-I120 HydrophobicContact CZ2-CD1 4.05Å; P52-I120 HydrophobicContact CB-CD1 4.32Å; Y115-I120 HydrophobicContact CD1-CD1 4.17Å; Y115-I120 HydrophobicContact CD1-CG1 4.23Å; Y115-I120 HydrophobicContact CD2-CD1 3.49Å; Y115-I120 VanDerWaalsContact CD2-CD1 3.49Å; Y115-I120 HydrophobicContact CD2-CG1 4.33Å; Y115-I120 HydrophobicContact CE2-CD1 4.12Å; Y115-I120 HydrophobicContact CG-CD1 3.52Å; Y115-I120 HydrophobicContact CG-CG1 3.84Å; D116-I120 PolarHBondContact O-N 3.19Å; I120-L122 HydrophobicContact CG2-CD2 3.77Å; I120-L122 HydrophobicContact CG2-CG 4.45Å
121D95.8Very high94.9Very high83 Ų8369.3 Ų69.344%0.44438%0.381SS..  trans-99.9120.4169.1-168.939.6000110.2K149D121-K149 IonicContact OD1-NZ 3.14Å; D121-K149 PolarHBondContact OD1-NZ 2.81Å; D121-K149 IonicContact OD2-NZ 2.65Å; D121-K149 PolarHBondContact OD2-NZ 2.9Å; D121-K149 VanDerWaalsContact OD2-NZ 3.08Å
122L96.4Very high94.7Very high24 Ų2478.1 Ų78.113%0.12642%0.419CS..  trans-85.9134.1179.5-56.6178.2000110.5I54 I120 K149 T162 I164I54-L122 HydrophobicContact CD1-CD1 4.48Å; I54-L122 HydrophobicContact CD1-CD2 3.71Å; I120-L122 HydrophobicContact CG2-CD2 3.77Å; I120-L122 HydrophobicContact CG2-CG 4.45Å; L122-K149 WeakPolarHBondContact O-CD 3.26Å; L122-K149 WeakPolarHBondContact O-CE 3.35Å; L122-K149 PolarHBondContact O-NZ 3.22Å; L122-T162 HydrophobicContact CB-CG2 3.89Å; L122-T162 HydrophobicContact CD1-CG2 4.49Å; L122-T162 HydrophobicContact CG-CG2 4.27Å; L122-I164 HydrophobicContact CB-CD1 3.73Å; L122-I164 HydrophobicContact CB-CG1 4.1Å; L122-I164 HydrophobicContact CD1-CD1 4.46Å; L122-I164 HydrophobicContact CD1-CG1 4.41Å
123V96.3Very high94.5Very high110 Ų11084 Ų8467%0.66745%0.451SS*.  trans-129.1129.3179.7-1770000109.2
124L95.8Very high94.5Very high42 Ų4278.1 Ų78.122%0.2243%0.429CS..  trans-75.1135.8175.8-69.883.5000110.3G126 G147 K149 I164 Y166L124-G126 VanDerWaalsContact C-N 3.3Å; L124-G126 WeakPolarHBondContact CB-O 3.42Å; L124-G147 WeakPolarHBondContact CD2-O 3.17Å; L124-K149 HydrophobicContact CD1-CB 3.8Å; L124-I164 HydrophobicContact CD1-CD1 3.76Å; L124-I164 HydrophobicContact CD1-CG1 3.78Å; L124-I164 HydrophobicContact CD1-CG2 4.01Å; L124-I164 HydrophobicContact CD2-CG2 3.96Å; L124-I164 HydrophobicContact CG-CD1 3.97Å; L124-I164 HydrophobicContact CG-CG1 4.34Å; L124-I164 HydrophobicContact CG-CG2 3.93Å; L124-Y166 HydrophobicContact CD2-CE1 4.4Å
125I94.6Very high94.5Very high128 Ų12882.9 Ų82.966%0.65644%0.437SS*.SBendtrans-72.7-26.3174.2-59.8171.7000111.2R21 I23R21-I125 HydrophobicContact CG-CD1 4.13Å; I23-I125 HydrophobicContact CD1-CD1 3.92Å; I23-I125 HydrophobicContact CG1-CD1 4.46Å
126G93.3Very high94.1Very high43 Ų4386.9 Ų86.944%0.44346%0.459SS..SBendtrans-159.2167.1176.600000110.9L124 T128L124-G126 VanDerWaalsContact C-N 3.3Å; L124-G126 WeakPolarHBondContact CB-O 3.42Å; G126-T128 PolarHBondContact O-N 2.82Å
127S93.4Very high93.5Very high92 Ų9287.5 Ų87.564%0.64346%0.464SS*.SBendtrans-77.8-13.1-172.450.30000115.5G147S127-G147 PolarHBondContact O-N 2.84Å
128T95.1Very high93Very high76 Ų7687.6 Ų87.647%0.46649%0.486SS..BIsolated β-bridgetrans-135.2159.8-176.557.90000111.8G126 N130 A145G126-T128 PolarHBondContact O-N 2.82Å; T128-N130 PolarHBondContact O-N 2.03Å; T128-A145 CarbonylContact C-O 3.56Å; T128-A145 VanDerWaalsContact CA-O 3.31Å; T128-A145 WeakPolarHBondContact CA-O 3.06Å
129I94.6Very high92.7Very high20 Ų2086.7 Ų86.710%0.10347%0.466CS..  trans-62.2131.7170.4-63.9-178000109.2M1 M108 L131 A145 Y166 L168M1-I129 HydrophobicContact CB-CG2 4.1Å; M108-I129 HydrophobicContact CE-CD1 3.92Å; I129-L131 HydrophobicContact CG2-CD2 3.96Å; I129-L131 PolarHBondContact O-N 3.35Å; I129-A145 HydrophobicContact CB-CB 3.88Å; I129-A145 HydrophobicContact CD1-CB 4.28Å; I129-A145 HydrophobicContact CG1-CB 4.18Å; I129-A145 PolarHBondContact N-O 3.43Å; I129-Y166 HydrophobicContact CD1-CD1 3.98Å; I129-Y166 HydrophobicContact CD1-CG 3.98Å; I129-Y166 HydrophobicContact CG1-CD1 3.38Å; I129-Y166 HydrophobicContact CG1-CE1 3.84Å; I129-Y166 HydrophobicContact CG1-CG 3.89Å; I129-L168 HydrophobicContact CD1-CD2 4.06Å; I129-L168 HydrophobicContact CD1-CG 4.29Å
130N93.8Very high92.6Very high86 Ų8680 Ų8046%0.4644%0.437SS..  trans-68.5113.4171.2-177.712.2000110.6M1 T128 K132M1-N130 PolarHBondContact N-O 2.95Å; T128-N130 PolarHBondContact O-N 2.03Å; N130-K132 VanDerWaalsContact OD1-CB 3.3Å; N130-K132 WeakPolarHBondContact OD1-CB 3.25Å; N130-K132 WeakPolarHBondContact OD1-CG 3.37Å; N130-K132 PolarHBondContact OD1-N 2.9Å
131L93Very high92.5Very high61 Ų6181.4 Ų81.432%0.31944%0.444SS..  trans-10410.3177.6-59.3178.3000113.4M1 I129 D133 F134 I142 A145M1-L131 HydrophobicContact CB-CD2 4.01Å; I129-L131 HydrophobicContact CG2-CD2 3.96Å; I129-L131 PolarHBondContact O-N 3.35Å; L131-D133 VanDerWaalsContact C-N 3.28Å; L131-D133 PolarHBondContact O-N 3.02Å; L131-F134 HydrophobicContact CB-CB 4.18Å; L131-F134 HydrophobicContact CD2-CB 4.48Å; L131-F134 HydrophobicContact CD2-CD2 4.43Å; L131-F134 HydrophobicContact CD2-CG 4.49Å; L131-F134 WeakPolarHBondContact O-CB 3.49Å; L131-F134 PolarHBondContact O-N 3.49Å; L131-F134 VanDerWaalsContact O-N 3.14Å; L131-I142 HydrophobicContact CD1-CB 4.42Å; L131-I142 HydrophobicContact CD1-CD1 4.48Å; L131-I142 HydrophobicContact CD1-CG2 3.97Å; L131-I142 HydrophobicContact CD2-CD1 4.02Å; L131-A145 HydrophobicContact CD1-CB 4.48Å
132K91.1Very high92.4Very high185 Ų18578.9 Ų78.980%0.80443%0.43SS*.THydrogen-bonded Turntrans-59.2-36.1-178.3-72.2176.3-178.8-172.80114.1N130N130-K132 VanDerWaalsContact OD1-CB 3.3Å; N130-K132 WeakPolarHBondContact OD1-CB 3.25Å; N130-K132 WeakPolarHBondContact OD1-CG 3.37Å; N130-K132 PolarHBondContact OD1-N 2.9Å
133D91.5Very high92.4Very high128 Ų12882.1 Ų82.168%0.68445%0.446SS*.THydrogen-bonded Turntrans-103.827.2-179.5-46.8-60.3000111.2L131L131-D133 VanDerWaalsContact C-N 3.28Å; L131-D133 PolarHBondContact O-N 3.02Å
134F93.3Very high92.3Very high39 Ų3980.5 Ų80.517%0.17143%0.434CS..  trans-81.5126.6-179179.9-109.1000111.3M1 L4 L131 E136 I142M1-F134 HydrophobicContact CB-CD2 4.35Å; M1-F134 HydrophobicContact CG-CD2 3.96Å; M1-F134 HydrophobicContact CG-CE2 4.17Å; M1-F134 WeakPolarHBondContact O-CA 3.27Å; M1-F134 HydrophobicContact SD-CD2 3.95Å; M1-F134 HydrophobicContact SD-CE2 3.63Å; L4-F134 HydrophobicContact CB-CE2 4.33Å; L4-F134 HydrophobicContact CB-CZ 4.49Å; L131-F134 HydrophobicContact CB-CB 4.18Å; L131-F134 HydrophobicContact CD2-CB 4.48Å; L131-F134 HydrophobicContact CD2-CD2 4.43Å; L131-F134 HydrophobicContact CD2-CG 4.49Å; L131-F134 WeakPolarHBondContact O-CB 3.49Å; L131-F134 PolarHBondContact O-N 3.49Å; L131-F134 VanDerWaalsContact O-N 3.14Å; F134-E136 HydrophobicContact CD1-CG 4.12Å; F134-E136 HydrophobicContact CE1-CB 4.47Å; F134-E136 HydrophobicContact CE1-CG 4.16Å; F134-I142 HydrophobicContact CD2-CD1 4.19Å; F134-I142 HydrophobicContact CE1-CD1 4.12Å; F134-I142 HydrophobicContact CE2-CD1 3.56Å; F134-I142 HydrophobicContact CZ-CD1 3.53Å; F134-I142 HydrophobicContact CZ-CG1 4.1Å
135W92.3Very high92.4Very high187 Ų18778.6 Ų78.671%0.70842%0.424SS*.  trans-86113.3168.8-173.8-87000109.7S2S2-W135 WeakPolarHBondContact O-CB 3.28Å; S2-W135 PolarHBondContact O-N 3.39Å
136E88Confident92.5Very high162 Ų16273 Ų7376%0.75740%0.396SS*.  trans-64.4139-179.6-64.4-177.4177.300112F134F134-E136 HydrophobicContact CD1-CG 4.12Å; F134-E136 HydrophobicContact CE1-CB 4.47Å; F134-E136 HydrophobicContact CE1-CG 4.16Å
137T81.1Confident92.7Very high31 Ų3171.4 Ų71.419%0.1938%0.38CS..  trans-106.8138174.6530000111Q3 L4 E139 W140Q3-T137 HydrophobicContact CG-CG2 4.19Å; L4-T137 VanDerWaalsContact O-CG2 3.27Å; L4-T137 WeakPolarHBondContact O-CG2 3.3Å; T137-E139 PolarHBondContact O-N 2.84Å; T137-W140 PolarHBondContact OG1-O 3.05Å
138G86.2Confident92.9Very high79 Ų7972.5 Ų72.581%0.81437%0.371SS*.SBendtrans-726.3-17700000116.4
139E89.6Confident93Very high75 Ų7572.3 Ų72.335%0.3536%0.364SS..SBendtrans-116.1-39.8-177.6-167.7-164.515100112.6T137 R172 L173T137-E139 PolarHBondContact O-N 2.84Å; E139-R172 CarbonylContact O-C 3.56Å; E139-R172 WeakPolarHBondContact O-CA 3.41Å; E139-R172 IonicContact OE1-NH1 2.88Å; E139-R172 PolarHBondContact OE1-NH1 2.75Å; E139-L173 PolarHBondContact O-N 2.66Å
140W93.4Very high93.1Very high5 Ų575 Ų752%0.01938%0.376CS..EExtended strand (participates in β ladder)trans-125.6132.3-174.6-68.694.1000111L4 V7 Q104 T137 I170 R172L4-W140 HydrophobicContact CD2-CB 3.81Å; L4-W140 HydrophobicContact CD2-CG 4.25Å; V7-W140 HydrophobicContact CB-CZ2 4.02Å; V7-W140 HydrophobicContact CG1-CZ2 4.27Å; V7-W140 HydrophobicContact CG2-CD2 4.37Å; V7-W140 HydrophobicContact CG2-CZ2 4.32Å; Q104-W140 HydrophobicContact CB-CZ3 4.4Å; Q104-W140 HydrophobicContact CG-CH2 3.66Å; Q104-W140 HydrophobicContact CG-CZ3 3.79Å; T137-W140 PolarHBondContact OG1-O 3.05Å; W140-I170 HydrophobicContact CD2-CD1 4.09Å; W140-I170 HydrophobicContact CE3-CB 4.05Å; W140-I170 HydrophobicContact CE3-CD1 3.65Å; W140-I170 HydrophobicContact CE3-CG1 3.71Å; W140-I170 HydrophobicContact CZ3-CD1 3.92Å; W140-I170 HydrophobicContact CZ3-CG1 3.86Å; W140-R172 HydrophobicContact CE3-CB 4.19Å; W140-R172 HydrophobicContact CH2-CB 4.19Å; W140-R172 VanDerWaalsContact CH2-NH2 3.33Å; W140-R172 VanDerWaalsContact CZ2-NH1 3.35Å; W140-R172 VanDerWaalsContact CZ2-NH2 3.27Å; W140-R172 HydrophobicContact CZ3-CB 3.94Å
141I93.9Very high93.2Very high53 Ų5374.1 Ų74.127%0.27237%0.371SS..EExtended strand (participates in β ladder)trans-103.9141.4168.169.3169.1000110.1I143 I170 R171 L173I141-I143 HydrophobicContact CD1-CG1 4.41Å; I141-I143 HydrophobicContact CG1-CG1 4.45Å; I141-I170 CarbonylContact O-C 3.51Å; I141-I170 VanDerWaalsContact O-CA 3.23Å; I141-I170 WeakPolarHBondContact O-CA 3.31Å; I141-R171 HydrophobicContact CD1-CB 4.43Å; I141-R171 VanDerWaalsContact CD1-NH2 3.27Å; I141-R171 HydrophobicContact CG1-CB 3.96Å; I141-R171 PolarHBondContact N-O 2.89Å; I141-R171 PolarHBondContact O-N 2.79Å; I141-L173 HydrophobicContact CG2-CD1 4.07Å; I141-L173 HydrophobicContact CG2-CD2 3.98Å; I141-L173 HydrophobicContact CG2-CG 4.07Å
142I94.7Very high93.3Very high30 Ų3073.7 Ų73.715%0.15437%0.369CS..EExtended strand (participates in β ladder)trans-88.9120170-55.3176.1000107.4M1 L131 F134 A145 L168 I170M1-I142 HydrophobicContact SD-CD1 3.8Å; L131-I142 HydrophobicContact CD1-CB 4.42Å; L131-I142 HydrophobicContact CD1-CD1 4.48Å; L131-I142 HydrophobicContact CD1-CG2 3.97Å; L131-I142 HydrophobicContact CD2-CD1 4.02Å; F134-I142 HydrophobicContact CD2-CD1 4.19Å; F134-I142 HydrophobicContact CE1-CD1 4.12Å; F134-I142 HydrophobicContact CE2-CD1 3.56Å; F134-I142 HydrophobicContact CZ-CD1 3.53Å; F134-I142 HydrophobicContact CZ-CG1 4.1Å; I142-A145 HydrophobicContact CG2-CB 4.27Å; I142-L168 HydrophobicContact CD1-CD2 4.39Å; I142-L168 HydrophobicContact CG2-CD2 4.2Å; I142-I170 HydrophobicContact CG1-CG2 4.08Å
143I94.8Very high93.5Very high92 Ų9270.9 Ų70.947%0.47236%0.357SS..EExtended strand (participates in β ladder)trans-86.6-48.1176.7-65.8167.1000109.7Y103 I141 Y169 R171Y103-I143 HydrophobicContact CD1-CD1 3.66Å; Y103-I143 HydrophobicContact CE1-CD1 3.55Å; I141-I143 HydrophobicContact CD1-CG1 4.41Å; I141-I143 HydrophobicContact CG1-CG1 4.45Å; I143-Y169 PolarHBondContact N-O 2.76Å; I143-R171 HydrophobicContact CD1-CB 3.58Å; I143-R171 HydrophobicContact CG1-CB 4.32Å
144D95.3Very high93.5Very high76 Ų7668.3 Ų68.341%0.40634%0.338SS..EExtended strand (participates in β ladder)trans-151.3155.4179-166.514.4000111Y169D144-Y169 HydrophobicContact CB-CD2 4.18Å; D144-Y169 PolarHBondContact N-O 2.71Å; D144-Y169 PolarHBondContact O-N 3.19Å
145A96.4Very high93.5Very high2 Ų275 Ų752%0.01738%0.376CS..  trans-145.155.1-174.400000113.5T128 I129 L131 I142 S167 L168T128-A145 CarbonylContact C-O 3.56Å; T128-A145 VanDerWaalsContact CA-O 3.31Å; T128-A145 WeakPolarHBondContact CA-O 3.06Å; I129-A145 HydrophobicContact CB-CB 3.88Å; I129-A145 HydrophobicContact CD1-CB 4.28Å; I129-A145 HydrophobicContact CG1-CB 4.18Å; I129-A145 PolarHBondContact N-O 3.43Å; L131-A145 HydrophobicContact CD1-CB 4.48Å; I142-A145 HydrophobicContact CG2-CB 4.27Å; A145-S167 CarbonylContact C-O 3.57Å; A145-S167 VanDerWaalsContact CA-O 3.29Å; A145-S167 WeakPolarHBondContact CA-O 3.4Å; A145-L168 HydrophobicContact CB-CD2 3.8Å
146P97.7Very high93.4Very high10 Ų1071.3 Ų71.37%0.06538%0.377CS..BIsolated β-bridgetrans-70151-178.230.5-37.7000113.2Y148 Y166 S167 Y169P146-Y148 HydrophobicContact CB-CE2 3.82Å; P146-Y148 HydrophobicContact CG-CE2 3.72Å; P146-Y148 WeakPolarHBondContact CG-OH 3.33Å; P146-Y166 WeakPolarHBondContact O-CA 2.89Å; P146-S167 VanDerWaalsContact CD-O 3.26Å; P146-S167 WeakPolarHBondContact CD-O 3.01Å; P146-S167 PolarHBondContact O-N 2.78Å; P146-Y169 HydrophobicContact CG-CD2 4.39Å; P146-Y169 HydrophobicContact CG-CE2 3.96Å
147G97.4Very high93.6Very high11 Ų1165.5 Ų65.511%0.11335%0.354CS..EExtended strand (participates in β ladder)trans-115.6131.3172.600000111.8L124 S127L124-G147 WeakPolarHBondContact CD2-O 3.17Å; S127-G147 PolarHBondContact O-N 2.84Å
148Y97.1Very high94.1Very high115 Ų11571.8 Ų71.845%0.45138%0.381SS..EExtended strand (participates in β ladder)trans-121.1134.3-179.6-56-77.5000110.5P146 I164 T165P146-Y148 HydrophobicContact CB-CE2 3.82Å; P146-Y148 HydrophobicContact CG-CE2 3.72Å; P146-Y148 WeakPolarHBondContact CG-OH 3.33Å; Y148-I164 CarbonylContact O-C 3.57Å; Y148-I164 WeakPolarHBondContact O-CA 3.4Å; Y148-T165 PolarHBondContact N-O 3.29Å; Y148-T165 PolarHBondContact O-N 2.91Å
149K97.2Very high94.5Very high72 Ų7272.4 Ų72.431%0.31336%0.363SS..EExtended strand (participates in β ladder)trans-88.5134.1170175.9175.5175.4158.90109.4D121 L122 L124 T162 D163D121-K149 IonicContact OD1-NZ 3.14Å; D121-K149 PolarHBondContact OD1-NZ 2.81Å; D121-K149 IonicContact OD2-NZ 2.65Å; D121-K149 PolarHBondContact OD2-NZ 2.9Å; D121-K149 VanDerWaalsContact OD2-NZ 3.08Å; L122-K149 WeakPolarHBondContact O-CD 3.26Å; L122-K149 WeakPolarHBondContact O-CE 3.35Å; L122-K149 PolarHBondContact O-NZ 3.22Å; L124-K149 HydrophobicContact CD1-CB 3.8Å; K149-T162 HydrophobicContact CD-CG2 4.31Å; K149-T162 HydrophobicContact CG-CG2 4.1Å; K149-D163 WeakPolarHBondContact CA-O 3.39Å
150H96.8Very high94.9Very high75 Ų7572.9 Ų72.935%0.34737%0.367SS..EExtended strand (participates in β ladder)trans-125.8143.9170.8-50.8104.1000110.4I152 T162 D163H150-I152 HydrophobicContact CB-CG2 4.14Å; H150-T162 WeakPolarHBondContact O-CA 2.71Å; H150-D163 IonicContact CG-OD2 3.71Å; H150-D163 PolarHBondContact N-O 3.14Å; H150-D163 IonicContact ND1-OD2 3.92Å; H150-D163 PolarHBondContact ND1-OD2 2.82Å; H150-D163 VanDerWaalsContact ND1-OD2 3.15Å; H150-D163 PolarHBondContact O-N 2.79Å
151D96.6Very high95Very high69 Ų6974.2 Ų74.237%0.36937%0.372SS..EExtended strand (participates in β ladder)trans-116.1110.2169.8-62.4-43.9000107.1K117 I160 T162K117-D151 HydrophobicContact CD-CB 4.26Å; K117-D151 VanDerWaalsContact NZ-CG 3.29Å; K117-D151 IonicContact NZ-OD1 2.67Å; K117-D151 IonicContact NZ-OD2 2.84Å; K117-D151 PolarHBondContact NZ-OD2 3.43Å; D151-I160 HydrophobicContact CB-CG2 3.92Å; D151-T162 WeakPolarHBondContact OD1-CB 3.37Å; D151-T162 WeakPolarHBondContact OD1-CG2 3.47Å; D151-T162 PolarHBondContact OD1-OG1 3.48Å
152I94.6Very high95.1Very high51 Ų5172 Ų7226%0.26236%0.36SS..EExtended strand (participates in β ladder)trans-127.4145.7-169.855.6169.3000111.5H150 Y154 Y161 D163H150-I152 HydrophobicContact CB-CG2 4.14Å; I152-Y154 HydrophobicContact CD1-CE1 3.84Å; I152-Y154 HydrophobicContact CD1-CE2 3.75Å; I152-Y154 WeakPolarHBondContact CD1-OH 3.38Å; I152-Y154 HydrophobicContact CG1-CE2 4.11Å; I152-Y161 PolarHBondContact N-O 2.91Å; I152-Y161 PolarHBondContact O-N 3.4Å; I152-D163 WeakPolarHBondContact CD1-OD1 3.49Å
153K95.5Very high95.2Very high127 Ų12770.6 Ų70.655%0.55235%0.353SS*.EExtended strand (participates in β ladder)trans-99.6125.3170.3178.5163.3175.5157.80108.9C157 E158K153-C157 WeakPolarHBondContact CE-O 3.43Å; K153-E158 WeakPolarHBondContact CE-O 3.34Å; K153-E158 PolarHBondContact NZ-O 3.14Å
154Y92.3Very high95.3Very high73 Ų7367 Ų6729%0.28634%0.335SS..  trans-89.9149.7175.4-72.3-74.8000110.8Y57 K109 I152 C156 C157 Y161Y57-Y154 WeakPolarHBondContact CD2-OH 3.49Å; Y57-Y154 WeakPolarHBondContact CE2-OH 3.27Å; K109-Y154 PolarHBondContact NZ-OH 3.17Å; I152-Y154 HydrophobicContact CD1-CE1 3.84Å; I152-Y154 HydrophobicContact CD1-CE2 3.75Å; I152-Y154 WeakPolarHBondContact CD1-OH 3.38Å; I152-Y154 HydrophobicContact CG1-CE2 4.11Å; Y154-C156 PolarHBondContact O-N 3.04Å; Y154-C156 VanDerWaalsContact O-N 3.1Å; Y154-C157 PolarHBondContact O-N 3.2Å; Y154-Y161 HydrophobicContact CD2-CD2 4.05Å; Y154-Y161 HydrophobicContact CD2-CG 4.22Å; Y154-Y161 HydrophobicContact CE2-CG 4.44Å
155N93Very high95.4Very high181 Ų18164.4 Ų64.497%0.96832%0.322SS*.THydrogen-bonded Turntrans-66-13.1-178.7-66.8-6.1000114.3
156C90.6Very high95.5Very high109 Ų10966.7 Ų66.774%0.73633%0.331SS*.THydrogen-bonded Turntrans-87.4-16.2-179.855.90000114.4Y154Y154-C156 PolarHBondContact O-N 3.04Å; Y154-C156 VanDerWaalsContact O-N 3.1Å
157C90.6Very high95.4Very high40 Ų4066.6 Ų66.627%0.2733%0.33SS..  trans-137.2156.2-171.5-600000110.7K153 Y154 Y161K153-C157 WeakPolarHBondContact CE-O 3.43Å; Y154-C157 PolarHBondContact O-N 3.2Å; C157-Y161 HydrophobicContact CB-CE2 3.79Å
158E92.8Very high95.4Very high163 Ų16366.1 Ų66.176%0.76233%0.325SS*.SBendtrans-86.1-20.3177.6-68.1-167.4179.900112.6K153K153-E158 WeakPolarHBondContact CE-O 3.34Å; K153-E158 PolarHBondContact NZ-O 3.14Å
159E95.1Very high95.4Very high92 Ų9265 Ų6543%0.4332%0.32SS..SBendtrans-79.1162.4-176.6-59.684.3169.700113.5D116 Y161D116-E159 HydrophobicContact CB-CB 3.97Å; D116-E159 HydrophobicContact CB-CG 4.45Å; E159-Y161 HydrophobicContact CB-CE2 4.12Å
160I96.1Very high95.3Very high85 Ų8561.6 Ų61.644%0.43631%0.306SS..EExtended strand (participates in β ladder)trans-98.4131.9175-59.8173.1000108.4K117 D151K117-I160 VanDerWaalsContact CB-O 3.27Å; K117-I160 WeakPolarHBondContact CB-O 3.38Å; K117-I160 HydrophobicContact CD-CG2 4.27Å; K117-I160 PolarHBondContact N-O 3.21Å; D151-I160 HydrophobicContact CB-CG2 3.92Å
161Y95.9Very high95.2Very high33 Ų3362.5 Ų62.513%0.12931%0.306CS..EExtended strand (participates in β ladder)trans-111142.4177.3-69.8-98.9000109.9Y115 D116 I152 Y154 C157 E159Y115-Y161 WeakPolarHBondContact O-CD1 3.46Å; D116-Y161 HydrophobicContact CB-CE1 4.46Å; I152-Y161 PolarHBondContact N-O 2.91Å; I152-Y161 PolarHBondContact O-N 3.4Å; Y154-Y161 HydrophobicContact CD2-CD2 4.05Å; Y154-Y161 HydrophobicContact CD2-CG 4.22Å; Y154-Y161 HydrophobicContact CE2-CG 4.44Å; C157-Y161 HydrophobicContact CB-CE2 3.79Å; E159-Y161 HydrophobicContact CB-CE2 4.12Å
162T95.9Very high95Very high5 Ų559.3 Ų59.33%0.03129%0.289CS..EExtended strand (participates in β ladder)trans-101.1133.2178.5-62.90000110.4K117 L122 K149 H150 D151K117-T162 WeakPolarHBondContact CB-OG1 3.47Å; K117-T162 WeakPolarHBondContact CG-OG1 3.44Å; L122-T162 HydrophobicContact CB-CG2 3.89Å; L122-T162 HydrophobicContact CD1-CG2 4.49Å; L122-T162 HydrophobicContact CG-CG2 4.27Å; K149-T162 HydrophobicContact CD-CG2 4.31Å; K149-T162 HydrophobicContact CG-CG2 4.1Å; H150-T162 WeakPolarHBondContact O-CA 2.71Å; D151-T162 WeakPolarHBondContact OD1-CB 3.37Å; D151-T162 WeakPolarHBondContact OD1-CG2 3.47Å; D151-T162 PolarHBondContact OD1-OG1 3.48Å
163D96.9Very high95Very high1 Ų160 Ų601%0.00529%0.293CS..EExtended strand (participates in β ladder)trans-127.7156.7171.574.7-116.3000112.2Y57 K109 F110 K149 H150 I152 T165Y57-D163 HydrophobicContact CE2-CB 4.18Å; K109-D163 WeakPolarHBondContact CE-OD1 3.39Å; K109-D163 VanDerWaalsContact CE-OD2 3.23Å; K109-D163 WeakPolarHBondContact CE-OD2 3.23Å; K109-D163 HydrophobicContact CG-CB 4.33Å; K109-D163 IonicContact NZ-OD1 2.76Å; K109-D163 PolarHBondContact NZ-OD1 2.99Å; F110-D163 CarbonylContact O-C 3.57Å; F110-D163 WeakPolarHBondContact O-CA 3.3Å; F110-D163 WeakPolarHBondContact O-CB 3.32Å; K149-D163 WeakPolarHBondContact CA-O 3.39Å; H150-D163 IonicContact CG-OD2 3.71Å; H150-D163 PolarHBondContact N-O 3.14Å; H150-D163 IonicContact ND1-OD2 3.92Å; H150-D163 PolarHBondContact ND1-OD2 2.82Å; H150-D163 VanDerWaalsContact ND1-OD2 3.15Å; H150-D163 PolarHBondContact O-N 2.79Å; I152-D163 WeakPolarHBondContact CD1-OD1 3.49Å; D163-T165 PolarHBondContact OD2-OG1 3.09Å
164I97.7Very high94.8Very high18 Ų1855.6 Ų55.69%0.09228%0.277CS..EExtended strand (participates in β ladder)trans-117.6113.3169.5-61.6172.4000107.1F110 L122 L124 Y148 Y166F110-I164 PolarHBondContact N-O 3.12Å; F110-I164 PolarHBondContact O-N 2.96Å; L122-I164 HydrophobicContact CB-CD1 3.73Å; L122-I164 HydrophobicContact CB-CG1 4.1Å; L122-I164 HydrophobicContact CD1-CD1 4.46Å; L122-I164 HydrophobicContact CD1-CG1 4.41Å; L124-I164 HydrophobicContact CD1-CD1 3.76Å; L124-I164 HydrophobicContact CD1-CG1 3.78Å; L124-I164 HydrophobicContact CD1-CG2 4.01Å; L124-I164 HydrophobicContact CD2-CG2 3.96Å; L124-I164 HydrophobicContact CG-CD1 3.97Å; L124-I164 HydrophobicContact CG-CG1 4.34Å; L124-I164 HydrophobicContact CG-CG2 3.93Å; Y148-I164 CarbonylContact O-C 3.57Å; Y148-I164 WeakPolarHBondContact O-CA 3.4Å; I164-Y166 HydrophobicContact CG2-CD2 4.15Å; I164-Y166 HydrophobicContact CG2-CE2 3.61Å
165T97.5Very high94.7Very high20 Ų2058.3 Ų58.312%0.12330%0.296CS..EExtended strand (participates in β ladder)trans-102.6119.9175.6-61.90000109.3T107 M108 Y148 D163T107-T165 HydrophobicContact CG2-CG2 4.21Å; M108-T165 WeakPolarHBondContact O-CA 3.39Å; Y148-T165 PolarHBondContact N-O 3.29Å; Y148-T165 PolarHBondContact O-N 2.91Å; D163-T165 PolarHBondContact OD2-OG1 3.09Å
166Y97.5Very high94.5Very high51 Ų5155.9 Ų55.920%0.228%0.277CS..EExtended strand (participates in β ladder)trans-93.6134.6168.5-66.6-82.7000110T107 M108 F110 L124 I129 P146 I164T107-Y166 CarbonylContact C-O 3.51Å; T107-Y166 VanDerWaalsContact CA-O 3.28Å; T107-Y166 WeakPolarHBondContact CA-O 3.24Å; M108-Y166 PolarHBondContact N-O 3.47Å; M108-Y166 PolarHBondContact O-N 2.86Å; F110-Y166 AromaticContact CD2-CD2 3.97Å; F110-Y166 HydrophobicContact CD2-CD2 3.97Å; F110-Y166 HydrophobicContact CD2-CE2 4.28Å; F110-Y166 HydrophobicContact CE2-CD2 4.17Å; L124-Y166 HydrophobicContact CD2-CE1 4.4Å; I129-Y166 HydrophobicContact CD1-CD1 3.98Å; I129-Y166 HydrophobicContact CD1-CG 3.98Å; I129-Y166 HydrophobicContact CG1-CD1 3.38Å; I129-Y166 HydrophobicContact CG1-CE1 3.84Å; I129-Y166 HydrophobicContact CG1-CG 3.89Å; P146-Y166 WeakPolarHBondContact O-CA 2.89Å; I164-Y166 HydrophobicContact CG2-CD2 4.15Å; I164-Y166 HydrophobicContact CG2-CE2 3.61Å
167S96.9Very high94.2Very high8 Ų852.9 Ų52.96%0.05625%0.25CS..EExtended strand (participates in β ladder)trans-104.3125.4173.1-133.80000108.5N105 A145 P146N105-S167 PolarHBondContact ND2-OG 2.95Å; N105-S167 PolarHBondContact OD1-OG 3.06Å; A145-S167 CarbonylContact C-O 3.57Å; A145-S167 VanDerWaalsContact CA-O 3.29Å; A145-S167 WeakPolarHBondContact CA-O 3.4Å; P146-S167 VanDerWaalsContact CD-O 3.26Å; P146-S167 WeakPolarHBondContact CD-O 3.01Å; P146-S167 PolarHBondContact O-N 2.78Å
168L96.4Very high94.1Very high1 Ų152.9 Ų52.91%0.00525%0.249CC..EExtended strand (participates in β ladder)trans-105.1108174.5-78.7162.9000109.1M1 M14 N105 C106 M108 I129 I142 A145 I170M1-L168 HydrophobicContact CE-CD1 3.61Å; M1-L168 HydrophobicContact CE-CD2 4.04Å; M1-L168 HydrophobicContact CE-CG 4.5Å; M14-L168 HydrophobicContact CE-CD1 3.76Å; M14-L168 HydrophobicContact SD-CD1 3.92Å; N105-L168 WeakPolarHBondContact CA-O 3.33Å; C106-L168 PolarHBondContact N-O 3.13Å; C106-L168 WeakPolarHBondContact O-CB 3.49Å; C106-L168 PolarHBondContact O-N 3.34Å; M108-L168 HydrophobicContact CE-CD1 3.5Å; M108-L168 VanDerWaalsContact CE-CD1 3.5Å; M108-L168 HydrophobicContact CE-CG 4.32Å; M108-L168 HydrophobicContact SD-CD1 4.2Å; I129-L168 HydrophobicContact CD1-CD2 4.06Å; I129-L168 HydrophobicContact CD1-CG 4.29Å; I142-L168 HydrophobicContact CD1-CD2 4.39Å; I142-L168 HydrophobicContact CG2-CD2 4.2Å; A145-L168 HydrophobicContact CB-CD2 3.8Å; L168-I170 HydrophobicContact CB-CG2 4.37Å
169Y96.4Very high93.9Very high90 Ų9048.4 Ų48.435%0.35323%0.233SC..EExtended strand (participates in β ladder)trans-89.1107.6172.5-65.3-83000108.7N105 I143 D144 P146N105-Y169 HydrophobicContact CB-CD1 3.95Å; N105-Y169 HydrophobicContact CB-CE1 3.88Å; N105-Y169 VanDerWaalsContact ND2-CE1 3.33Å; N105-Y169 WeakPolarHBondContact ND2-CE1 3.35Å; N105-Y169 PolarHBondContact ND2-OH 2.88Å; I143-Y169 PolarHBondContact N-O 2.76Å; D144-Y169 HydrophobicContact CB-CD2 4.18Å; D144-Y169 PolarHBondContact N-O 2.71Å; D144-Y169 PolarHBondContact O-N 3.19Å; P146-Y169 HydrophobicContact CG-CD2 4.39Å; P146-Y169 HydrophobicContact CG-CE2 3.96Å
170I95.6Very high93.4Very high1 Ų148.2 Ų48.21%0.00524%0.235CC..EExtended strand (participates in β ladder)trans-119.8149.6-176.464.7178.8000111L4 V7 Y103 Q104 W140 I141 I142 L168L4-I170 HydrophobicContact CD2-CD1 4.3Å; L4-I170 HydrophobicContact CD2-CG2 4.43Å; V7-I170 HydrophobicContact CG2-CD1 3.74Å; Y103-I170 WeakPolarHBondContact CA-O 3.33Å; Q104-I170 HydrophobicContact CB-CD1 4.25Å; Q104-I170 HydrophobicContact CB-CG1 3.8Å; Q104-I170 PolarHBondContact N-O 2.87Å; Q104-I170 PolarHBondContact O-N 3.05Å; W140-I170 HydrophobicContact CD2-CD1 4.09Å; W140-I170 HydrophobicContact CE3-CB 4.05Å; W140-I170 HydrophobicContact CE3-CD1 3.65Å; W140-I170 HydrophobicContact CE3-CG1 3.71Å; W140-I170 HydrophobicContact CZ3-CD1 3.92Å; W140-I170 HydrophobicContact CZ3-CG1 3.86Å; I141-I170 CarbonylContact O-C 3.51Å; I141-I170 VanDerWaalsContact O-CA 3.23Å; I141-I170 WeakPolarHBondContact O-CA 3.31Å; I142-I170 HydrophobicContact CG1-CG2 4.08Å; L168-I170 HydrophobicContact CB-CG2 4.37Å
171R95Very high92.7Very high95 Ų9545.8 Ų45.836%0.35822%0.222SC..EExtended strand (participates in β ladder)trans-128.3138.3175.9177.1-179.476.1-171.61.2110.1Y103 I141 I143Y103-R171 HydrophobicContact CD1-CB 3.98Å; Y103-R171 HydrophobicContact CD1-CG 4.19Å; Y103-R171 HydrophobicContact CE1-CB 4.09Å; Y103-R171 VanDerWaalsContact CE1-CD 3.49Å; Y103-R171 HydrophobicContact CE1-CG 4Å; Y103-R171 WeakPolarHBondContact OH-CD 3.32Å; Y103-R171 PolarHBondContact OH-NH1 2.94Å; I141-R171 HydrophobicContact CD1-CB 4.43Å; I141-R171 VanDerWaalsContact CD1-NH2 3.27Å; I141-R171 HydrophobicContact CG1-CB 3.96Å; I141-R171 PolarHBondContact N-O 2.89Å; I141-R171 PolarHBondContact O-N 2.79Å; I143-R171 HydrophobicContact CD1-CB 3.58Å; I143-R171 HydrophobicContact CG1-CB 4.32Å
172R93.3Very high92.1Very high2 Ų245.8 Ų45.81%0.00822%0.224CC..EExtended strand (participates in β ladder)trans-74.5147.7175.8-162.9-175.9-56.8-933.2111.6E9 D102 E139 W140 P174E9-R172 IonicContact OE1-CZ 2.59Å; E9-R172 IonicContact OE1-NH1 2.77Å; E9-R172 PolarHBondContact OE1-NH1 3.03Å; E9-R172 IonicContact OE1-NH2 3.15Å; E9-R172 PolarHBondContact OE1-NH2 3.28Å; D102-R172 PolarHBondContact O-N 2.94Å; D102-R172 IonicContact OD1-CZ 3.17Å; D102-R172 IonicContact OD1-NE 3.15Å; D102-R172 PolarHBondContact OD1-NE 2.87Å; D102-R172 IonicContact OD1-NH2 2.9Å; D102-R172 IonicContact OD2-CZ 2.71Å; D102-R172 IonicContact OD2-NE 2.66Å; D102-R172 PolarHBondContact OD2-NE 2.97Å; D102-R172 IonicContact OD2-NH2 3.28Å; D102-R172 PolarHBondContact OD2-NH2 3.22Å; E139-R172 CarbonylContact O-C 3.56Å; E139-R172 WeakPolarHBondContact O-CA 3.41Å; E139-R172 IonicContact OE1-NH1 2.88Å; E139-R172 PolarHBondContact OE1-NH1 2.75Å; W140-R172 HydrophobicContact CE3-CB 4.19Å; W140-R172 HydrophobicContact CH2-CB 4.19Å; W140-R172 VanDerWaalsContact CH2-NH2 3.33Å; W140-R172 VanDerWaalsContact CZ2-NH1 3.35Å; W140-R172 VanDerWaalsContact CZ2-NH2 3.27Å; W140-R172 HydrophobicContact CZ3-CB 3.94Å; R172-P174 WeakPolarHBondContact O-CD 3.32Å
173L93.1Very high91.7Very high66 Ų6649.2 Ų49.235%0.34624%0.241SC..  trans-89.4106.8167.4-67.4174.3000109.1E139 I141 L175E139-L173 PolarHBondContact O-N 2.66Å; I141-L173 HydrophobicContact CG2-CD1 4.07Å; I141-L173 HydrophobicContact CG2-CD2 3.98Å; I141-L173 HydrophobicContact CG2-CG 4.07Å; L173-L175 PolarHBondContact O-N 3.17Å; L173-L175 VanDerWaalsContact O-N 3.17Å
174P92.1Very high91Very high34 Ų3450.9 Ų50.922%0.22125%0.252CS..THydrogen-bonded Turntrans-78.7-0.5-165.932.5-39000114.5P100 F101 R172 F176 Y177 T178P100-P174 HydrophobicContact CB-CB 4.25Å; P100-P174 HydrophobicContact CG-CB 4.01Å; F101-P174 HydrophobicContact CD1-CB 3.71Å; F101-P174 HydrophobicContact CD1-CG 3.7Å; F101-P174 HydrophobicContact CE1-CB 3.53Å; F101-P174 HydrophobicContact CE1-CG 3.5Å; F101-P174 HydrophobicContact CG-CB 4.4Å; F101-P174 HydrophobicContact CZ-CB 4.08Å; F101-P174 HydrophobicContact CZ-CG 4.44Å; R172-P174 WeakPolarHBondContact O-CD 3.32Å; P174-F176 PolarHBondContact O-N 3.48Å; P174-Y177 PolarHBondContact O-N 2.96Å; P174-T178 WeakPolarHBondContact O-CB 3.4Å; P174-T178 PolarHBondContact O-N 2.86Å; P174-T178 PolarHBondContact O-OG1 3.41Å
175L90.2Very high90.2Very high129 Ų12950 Ų5068%0.67525%0.248SC*.Hα-helixtrans-62.3-45.2-167.4-166.3156.9000111.9L173 Y177 T178 V179L173-L175 PolarHBondContact O-N 3.17Å; L173-L175 VanDerWaalsContact O-N 3.17Å; L175-Y177 PolarHBondContact O-N 3.05Å; L175-T178 PolarHBondContact O-N 3.47Å; L175-V179 HydrophobicContact CD2-CG2 4.02Å; L175-V179 WeakPolarHBondContact O-CG2 3.36Å; L175-V179 PolarHBondContact O-N 3.45Å
176F88.4Confident89.6Confident130 Ų13053.6 Ų53.657%0.5727%0.265SS*.Hα-helixtrans-56.9-50.5178177.7-94.6000112P174 V179 N180P174-F176 PolarHBondContact O-N 3.48Å; F176-V179 PolarHBondContact O-N 2.92Å; F176-N180 VanDerWaalsContact CD2-ND2 3.28Å; F176-N180 WeakPolarHBondContact CD2-ND2 3.43Å; F176-N180 WeakPolarHBondContact CE2-ND2 3.19Å; F176-N180 VanDerWaalsContact O-CB 3.29Å; F176-N180 WeakPolarHBondContact O-CB 3.45Å; F176-N180 PolarHBondContact O-N 3.34Å; F176-N180 PolarHBondContact O-ND2 3.48Å
177Y85.8Confident89Confident47 Ų4756.1 Ų56.118%0.18428%0.282CS..Hα-helixtrans-70.4-36.5-179.7-61.9-77.3000112.4F99 P100 P174 L175 M181 I182F99-Y177 AromaticContact CE1-CD1 3.81Å; F99-Y177 HydrophobicContact CE1-CD1 3.81Å; F99-Y177 HydrophobicContact CE1-CE1 4.07Å; F99-Y177 HydrophobicContact CE1-CG 4.13Å; F99-Y177 AromaticContact CZ-CD1 3.69Å; F99-Y177 HydrophobicContact CZ-CD1 3.69Å; F99-Y177 HydrophobicContact CZ-CD2 4.33Å; F99-Y177 AromaticContact CZ-CE1 3.48Å; F99-Y177 HydrophobicContact CZ-CE1 3.48Å; F99-Y177 VanDerWaalsContact CZ-CE1 3.48Å; F99-Y177 HydrophobicContact CZ-CE2 4.16Å; F99-Y177 HydrophobicContact CZ-CG 4.1Å; F99-Y177 AromaticContact CZ-CZ 3.71Å; P100-Y177 HydrophobicContact CB-CD2 3.83Å; P100-Y177 HydrophobicContact CB-CG 3.88Å; P174-Y177 PolarHBondContact O-N 2.96Å; L175-Y177 PolarHBondContact O-N 3.05Å; Y177-M181 HydrophobicContact CD1-SD 3.94Å; Y177-M181 WeakPolarHBondContact O-CA 3.31Å; Y177-M181 WeakPolarHBondContact O-CB 3.35Å; Y177-M181 PolarHBondContact O-N 3.35Å; Y177-I182 PolarHBondContact O-N 2.81Å
178T87.4Confident88.2Confident40 Ų4056.1 Ų56.125%0.24528%0.281CS..Iπ-helixtrans-60.9-47.6174.8-55.50000111.2P174 L175 I182 I183P174-T178 WeakPolarHBondContact O-CB 3.4Å; P174-T178 PolarHBondContact O-N 2.86Å; P174-T178 PolarHBondContact O-OG1 3.41Å; L175-T178 PolarHBondContact O-N 3.47Å; T178-I182 HydrophobicContact CG2-CD1 4.45Å; T178-I182 WeakPolarHBondContact O-CB 3.41Å; T178-I182 PolarHBondContact O-N 3.33Å; T178-I183 PolarHBondContact O-N 3.34Å
179V89.4Confident87.5Confident68 Ų6858 Ų5841%0.41229%0.294SS..Iπ-helixtrans-72.5-41-178.3175.20000112.2L175 F176 I183 P184L175-V179 HydrophobicContact CD2-CG2 4.02Å; L175-V179 WeakPolarHBondContact O-CG2 3.36Å; L175-V179 PolarHBondContact O-N 3.45Å; F176-V179 PolarHBondContact O-N 2.92Å; V179-I183 HydrophobicContact CG2-CD1 4.34Å; V179-P184 VanDerWaalsContact O-CD 3.32Å; V179-P184 WeakPolarHBondContact O-CD 3.23Å
180N83.5Confident86.9Confident88 Ų8860.2 Ų60.247%0.47131%0.306SS..Iπ-helixtrans-93.1-20-171-63.7-28.9000114.7F176F176-N180 VanDerWaalsContact CD2-ND2 3.28Å; F176-N180 WeakPolarHBondContact CD2-ND2 3.43Å; F176-N180 WeakPolarHBondContact CE2-ND2 3.19Å; F176-N180 VanDerWaalsContact O-CB 3.29Å; F176-N180 WeakPolarHBondContact O-CB 3.45Å; F176-N180 PolarHBondContact O-N 3.34Å; F176-N180 PolarHBondContact O-ND2 3.48Å
181M81.5Confident86.2Confident34 Ų3463.3 Ų63.317%0.16732%0.322CS..Iπ-helixtrans-112.8-53.2175.9-64.8175.7152.700112.2Y177 C185 T226Y177-M181 HydrophobicContact CD1-SD 3.94Å; Y177-M181 WeakPolarHBondContact O-CA 3.31Å; Y177-M181 WeakPolarHBondContact O-CB 3.35Å; Y177-M181 PolarHBondContact O-N 3.35Å; M181-C185 PolarHBondContact O-N 3.02Å; M181-C185 PolarHBondContact O-SG 2.87Å; M181-T226 WeakPolarHBondContact CE-O 3.3Å
182I84.3Confident85.3Confident33 Ų3359.4 Ų59.417%0.16931%0.309CS..Iπ-helixtrans-70.8-48.1-170.3-56.4180000111.7F101 Y177 T178 C185 L186 I237F101-I182 HydrophobicContact CE2-CD1 4.28Å; Y177-I182 PolarHBondContact O-N 2.81Å; T178-I182 HydrophobicContact CG2-CD1 4.45Å; T178-I182 WeakPolarHBondContact O-CB 3.41Å; T178-I182 PolarHBondContact O-N 3.33Å; I182-C185 PolarHBondContact O-N 2.8Å; I182-L186 HydrophobicContact CG2-CD1 3.91Å; I182-L186 HydrophobicContact CG2-CG 4.38Å; I182-L186 WeakPolarHBondContact O-CG 3.11Å; I182-L186 PolarHBondContact O-N 2.77Å; I182-I237 HydrophobicContact CD1-CD1 4.4Å; I182-I237 HydrophobicContact CG1-CD1 4.01Å
183I86.7Confident84.7Confident77 Ų7764.1 Ų64.140%0.39534%0.338SS..Hα-helixtrans-60.1-49-178.5-67.1178.5000112.3T178 V179 C185 L186 L187T178-I183 PolarHBondContact O-N 3.34Å; V179-I183 HydrophobicContact CG2-CD1 4.34Å; I183-C185 VanDerWaalsContact C-N 3.31Å; I183-C185 PolarHBondContact O-N 3.03Å; I183-L186 PolarHBondContact O-N 2.95Å; I183-L187 HydrophobicContact CG2-CD1 3.89Å; I183-L187 HydrophobicContact CG2-CG 4.34Å; I183-L187 WeakPolarHBondContact O-CG 3.24Å; I183-L187 PolarHBondContact O-N 2.9Å
184P83.1Confident84.1Confident36 Ų3664.3 Ų64.323%0.23434%0.339CS..Hα-helixtrans-56.1-42.4175.3-29.236.9000113.3V179 L186 L187 I188V179-P184 VanDerWaalsContact O-CD 3.32Å; V179-P184 WeakPolarHBondContact O-CD 3.23Å; P184-L186 PolarHBondContact O-N 2.83Å; P184-L187 PolarHBondContact O-N 3.15Å; P184-I188 WeakPolarHBondContact O-CB 3.35Å; P184-I188 VanDerWaalsContact O-CD1 3.26Å; P184-I188 WeakPolarHBondContact O-CD1 3.48Å; P184-I188 WeakPolarHBondContact O-CG1 3.49Å; P184-I188 PolarHBondContact O-N 3.45Å
185C80.9Confident83.3Confident1 Ų163.7 Ų63.71%0.00733%0.334CS..Hα-helixtrans-66.8-36.4-179.3-640000113.1M181 I182 I183 S189 I223 Y240 L241M181-C185 PolarHBondContact O-N 3.02Å; M181-C185 PolarHBondContact O-SG 2.87Å; I182-C185 PolarHBondContact O-N 2.8Å; I183-C185 VanDerWaalsContact C-N 3.31Å; I183-C185 PolarHBondContact O-N 3.03Å; C185-S189 WeakPolarHBondContact O-CB 3.32Å; C185-S189 PolarHBondContact O-N 3.27Å; C185-S189 PolarHBondContact O-OG 3.1Å; C185-I223 WeakPolarHBondContact SG-CD1 3.45Å; C185-Y240 HydrophobicContact CB-CE1 4.48Å; C185-L241 HydrophobicContact CB-CD2 3.99Å; C185-L241 WeakPolarHBondContact SG-CD2 3.18Å
186L84.3Confident82.6Confident94 Ų9462.4 Ų62.449%0.49232%0.323SS..Hα-helixtrans-67.1-43.9173-71.3171000111.8I182 I183 P184 S189 F190 Y240I182-L186 HydrophobicContact CG2-CD1 3.91Å; I182-L186 HydrophobicContact CG2-CG 4.38Å; I182-L186 WeakPolarHBondContact O-CG 3.11Å; I182-L186 PolarHBondContact O-N 2.77Å; I183-L186 PolarHBondContact O-N 2.95Å; P184-L186 PolarHBondContact O-N 2.83Å; L186-S189 PolarHBondContact O-N 3.26Å; L186-F190 PolarHBondContact O-N 3.38Å; L186-Y240 WeakPolarHBondContact CD2-OH 3.26Å
187L84.5Confident82Confident104 Ų10465 Ų6555%0.54533%0.331SS..Hα-helixtrans-62-43.5176.2-69.4171.9000111.7I183 P184 S189 F190 L191I183-L187 HydrophobicContact CG2-CD1 3.89Å; I183-L187 HydrophobicContact CG2-CG 4.34Å; I183-L187 WeakPolarHBondContact O-CG 3.24Å; I183-L187 PolarHBondContact O-N 2.9Å; P184-L187 PolarHBondContact O-N 3.15Å; L187-S189 PolarHBondContact O-N 3.25Å; L187-F190 PolarHBondContact O-N 2.91Å; L187-L191 VanDerWaalsContact O-CG 3.31Å; L187-L191 WeakPolarHBondContact O-CG 3.39Å; L187-L191 PolarHBondContact O-N 3.3Å
188I81.1Confident81.4Confident9 Ų965.7 Ų65.75%0.04634%0.337CS..Hα-helixtrans-58.4-46.8174.4-76.4160.3000111.5P184 F190 L191 T192 L216 F219 I223 V248P184-I188 WeakPolarHBondContact O-CB 3.35Å; P184-I188 VanDerWaalsContact O-CD1 3.26Å; P184-I188 WeakPolarHBondContact O-CD1 3.48Å; P184-I188 WeakPolarHBondContact O-CG1 3.49Å; P184-I188 PolarHBondContact O-N 3.45Å; I188-F190 PolarHBondContact O-N 3.02Å; I188-L191 PolarHBondContact O-N 3.06Å; I188-L191 VanDerWaalsContact O-N 3.15Å; I188-T192 PolarHBondContact O-N 3.47Å; I188-T192 PolarHBondContact O-OG1 2.96Å; I188-L216 HydrophobicContact CB-CD2 4.28Å; I188-L216 HydrophobicContact CG1-CD2 4.32Å; I188-L216 HydrophobicContact CG2-CD2 3.68Å; I188-F219 HydrophobicContact CD1-CB 3.37Å; I188-F219 HydrophobicContact CD1-CD1 4.39Å; I188-F219 HydrophobicContact CD1-CD2 4.16Å; I188-F219 HydrophobicContact CD1-CG 3.76Å; I188-F219 HydrophobicContact CG1-CB 4.28Å; I188-F219 HydrophobicContact CG1-CD2 4.33Å; I188-F219 HydrophobicContact CG1-CG 4.42Å; I188-I223 HydrophobicContact CD1-CD1 4.18Å; I188-V248 HydrophobicContact CG2-CG2 3.59Å
189S81.6Confident80.5Confident39 Ų3967.5 Ų67.527%0.27335%0.35SS..Hα-helixtrans-63.6-29178.8-58.30000112.8C185 L186 L187 T192 T244C185-S189 WeakPolarHBondContact O-CB 3.32Å; C185-S189 PolarHBondContact O-N 3.27Å; C185-S189 PolarHBondContact O-OG 3.1Å; L186-S189 PolarHBondContact O-N 3.26Å; L187-S189 PolarHBondContact O-N 3.25Å; S189-T192 PolarHBondContact O-OG1 3.32Å; S189-T192 VanDerWaalsContact O-OG1 3.04Å; S189-T244 WeakPolarHBondContact OG-CG2 3.5Å
190F83.4Confident79.2Confident137 Ų13765.4 Ų65.460%0.60134%0.338SS*.Hα-helixtrans-76.8-42.4171.9-178.2-101.3000112L186 L187 I188 T192 V193 L194L186-F190 PolarHBondContact O-N 3.38Å; L187-F190 PolarHBondContact O-N 2.91Å; I188-F190 PolarHBondContact O-N 3.02Å; F190-T192 PolarHBondContact O-N 3.32Å; F190-V193 PolarHBondContact O-N 3.19Å; F190-L194 HydrophobicContact CE1-CD2 4.39Å; F190-L194 PolarHBondContact O-N 3.13Å
191L80.7Confident78.2Confident66 Ų6666.9 Ų66.935%0.34635%0.346SS..Hα-helixtrans-63.3-37179.4-72.5173000112.8L187 I188 V193 L194 V195L187-L191 VanDerWaalsContact O-CG 3.31Å; L187-L191 WeakPolarHBondContact O-CG 3.39Å; L187-L191 PolarHBondContact O-N 3.3Å; I188-L191 PolarHBondContact O-N 3.06Å; I188-L191 VanDerWaalsContact O-N 3.15Å; L191-V193 PolarHBondContact O-N 2.88Å; L191-L194 HydrophobicContact CD2-CD2 4.36Å; L191-L194 PolarHBondContact O-N 3.36Å; L191-V195 WeakPolarHBondContact O-CG2 3.32Å; L191-V195 PolarHBondContact O-N 3.45Å
192T76.8Confident77Confident13 Ų1366.8 Ų66.88%0.0835%0.348CS..Hα-helixtrans-62.1-40.3176.450.20000112.7I188 S189 F190 F196 L216 V248I188-T192 PolarHBondContact O-N 3.47Å; I188-T192 PolarHBondContact O-OG1 2.96Å; S189-T192 PolarHBondContact O-OG1 3.32Å; S189-T192 VanDerWaalsContact O-OG1 3.04Å; F190-T192 PolarHBondContact O-N 3.32Å; T192-F196 WeakPolarHBondContact O-CD2 3.12Å; T192-L216 HydrophobicContact CG2-CD1 3.91Å; T192-L216 HydrophobicContact CG2-CD2 3.85Å; T192-V248 HydrophobicContact CG2-CB 4.49Å; T192-V248 HydrophobicContact CG2-CG1 4.47Å; T192-V248 HydrophobicContact CG2-CG2 4.01Å
193V80.9Confident75.8Confident102 Ų10267.7 Ų67.762%0.61837%0.365SS*.Hα-helixtrans-68.1-40.6174.9179.70000110.8F190 L191 V195 F196F190-V193 PolarHBondContact O-N 3.19Å; L191-V193 PolarHBondContact O-N 2.88Å; V193-V195 VanDerWaalsContact C-N 3.29Å; V193-V195 PolarHBondContact O-N 3.04Å; V193-F196 PolarHBondContact O-N 3.03Å
194L79Confident74.6Confident70 Ų7072.3 Ų72.337%0.36639%0.386SS..Hα-helixtrans-63.4-32.1179.9-170.365.5000113F190 L191 F196 Y197F190-L194 HydrophobicContact CE1-CD2 4.39Å; F190-L194 PolarHBondContact O-N 3.13Å; L191-L194 HydrophobicContact CD2-CD2 4.36Å; L191-L194 PolarHBondContact O-N 3.36Å; L194-F196 VanDerWaalsContact C-N 3.31Å; L194-F196 PolarHBondContact O-N 3.27Å; L194-Y197 WeakPolarHBondContact O-CB 3.29Å; L194-Y197 PolarHBondContact O-N 3.48Å; L194-Y197 VanDerWaalsContact O-N 3.11Å
195V75.6Confident73.6Confident20 Ų2073 Ų7312%0.12139%0.385CS..Hα-helixtrans-57.9-41.2175168.10000111.8L191 V193 Y197 L198 V212 T255L191-V195 WeakPolarHBondContact O-CG2 3.32Å; L191-V195 PolarHBondContact O-N 3.45Å; V193-V195 VanDerWaalsContact C-N 3.29Å; V193-V195 PolarHBondContact O-N 3.04Å; V195-Y197 PolarHBondContact O-N 2.78Å; V195-L198 PolarHBondContact O-N 3.21Å; V195-V212 HydrophobicContact CG2-CB 4.27Å; V195-V212 HydrophobicContact CG2-CG1 3.5Å; V195-T255 HydrophobicContact CG1-CG2 3.65Å
196F76Confident73.2Confident102 Ų10273.7 Ų73.745%0.44739%0.389SS..Hα-helixtrans-70-20.5178.4-64.2-58.3000113.8T192 V193 L194 L198 S251 I254T192-F196 WeakPolarHBondContact O-CD2 3.12Å; V193-F196 PolarHBondContact O-N 3.03Å; L194-F196 VanDerWaalsContact C-N 3.31Å; L194-F196 PolarHBondContact O-N 3.27Å; F196-L198 VanDerWaalsContact C-N 3.31Å; F196-S251 VanDerWaalsContact CE2-OG 3.28Å; F196-S251 WeakPolarHBondContact CE2-OG 3.26Å; F196-S251 WeakPolarHBondContact CZ-OG 3.28Å; F196-I254 HydrophobicContact CE1-CB 4.14Å; F196-I254 HydrophobicContact CE1-CG2 3.66Å; F196-I254 HydrophobicContact CZ-CB 4.09Å; F196-I254 HydrophobicContact CZ-CG2 4Å
197Y76.8Confident72.7Confident184 Ų18474.1 Ų74.172%0.72240%0.395SS*.THydrogen-bonded Turntrans-80.6-10.8176-169-106.8000113.1L194 V195 P199L194-Y197 WeakPolarHBondContact O-CB 3.29Å; L194-Y197 PolarHBondContact O-N 3.48Å; L194-Y197 VanDerWaalsContact O-N 3.11Å; V195-Y197 PolarHBondContact O-N 2.78Å; Y197-P199 WeakPolarHBondContact O-CD 3.37Å
198L71.2Confident72.2Confident63 Ų6373.3 Ų73.333%0.3339%0.391SS..SBendtrans-88.3104.1-177.1-112.875.8000111.7V195 F196 S200 K205 L208V195-L198 PolarHBondContact O-N 3.21Å; F196-L198 VanDerWaalsContact C-N 3.31Å; L198-S200 PolarHBondContact O-N 2.78Å; L198-K205 HydrophobicContact CD2-CD 4.46Å; L198-K205 HydrophobicContact CD2-CG 4.08Å; L198-L208 HydrophobicContact CD2-CD2 3.52Å
199P68.8Low71.8Confident77 Ų7773.8 Ų73.850%0.540%0.395SS..  trans-66.7123.5178.424.1-34.2000111.3Y197 D201 K205Y197-P199 WeakPolarHBondContact O-CD 3.37Å; P199-D201 PolarHBondContact O-N 2.98Å; P199-K205 VanDerWaalsContact CD-NZ 3.32Å; P199-K205 WeakPolarHBondContact O-CD 3.43Å; P199-K205 WeakPolarHBondContact O-CE 3.39Å; P199-K205 PolarHBondContact O-NZ 3.28Å
200S62.1Low71.7Confident25 Ų2575.9 Ų75.918%0.17540%0.402CS..  trans-73.113.5-166.646.60000116.5L198 C202 H262L198-S200 PolarHBondContact O-N 2.78Å; S200-C202 PolarHBondContact O-N 2.86Å; S200-H262 PolarHBondContact O-CE1 2.91Å; S200-H262 PolarHBondContact OG-CD2 3.5Å; S200-H262 PolarHBondContact OG-CE1 2.72Å; S200-H262 PolarHBondContact OG-NE2 2.96Å; S200-H262 VanDerWaalsContact OG-NE2 3.17Å
201D62.7Low71.7Confident119 Ų11972.3 Ų72.364%0.63639%0.394SS*.  trans-84.311-165.7-60.6-45.5000116.4P199 H262P199-D201 PolarHBondContact O-N 2.98Å; D201-H262 IonicContact OD1-CD2 3.82Å; D201-H262 IonicContact OD1-CE1 3.78Å; D201-H262 IonicContact OD1-NE2 3.43Å; D201-H262 PolarHBondContact OD1-NE2 3.27Å
202C57.3Low71.6Confident32 Ų3270.5 Ų70.522%0.21639%0.386CS..SBendtrans-121.7138.5176.6-62.80000111.6S200 E204 K205S200-C202 PolarHBondContact O-N 2.86Å; C202-E204 PolarHBondContact O-N 3.1Å; C202-K205 HydrophobicContact CB-CB 4.16Å; C202-K205 HydrophobicContact CB-CD 4.44Å; C202-K205 WeakPolarHBondContact O-CB 3.25Å; C202-K205 PolarHBondContact O-N 3.23Å
203G58.6Low71.6Confident51 Ų5170.8 Ų70.853%0.52639%0.387SS..THydrogen-bonded Turntrans-57.6-42.9-171.700000115.4K205G203-K205 PolarHBondContact O-N 3.39Å
204E60.5Low71.8Confident175 Ų17571.2 Ų71.282%0.81839%0.385SS*.THydrogen-bonded Turntrans-70.4-19.8178.9-62.7-168.2134.700113.6C202 V206 T207 L208C202-E204 PolarHBondContact O-N 3.1Å; E204-V206 VanDerWaalsContact C-N 3.33Å; E204-V206 PolarHBondContact O-N 3.11Å; E204-T207 VanDerWaalsContact O-CB 3.31Å; E204-T207 WeakPolarHBondContact O-CB 3.38Å; E204-T207 PolarHBondContact O-N 3.46Å; E204-L208 PolarHBondContact O-N 3.07Å
205K63.7Low72Confident51 Ų5170.1 Ų70.122%0.22238%0.384CS..Hα-helixtrans-74.2-24.2-168.3-163.2166.4-178.1170.80113.6L198 P199 C202 G203 L208 C209L198-K205 HydrophobicContact CD2-CD 4.46Å; L198-K205 HydrophobicContact CD2-CG 4.08Å; P199-K205 VanDerWaalsContact CD-NZ 3.32Å; P199-K205 WeakPolarHBondContact O-CD 3.43Å; P199-K205 WeakPolarHBondContact O-CE 3.39Å; P199-K205 PolarHBondContact O-NZ 3.28Å; C202-K205 HydrophobicContact CB-CB 4.16Å; C202-K205 HydrophobicContact CB-CD 4.44Å; C202-K205 WeakPolarHBondContact O-CB 3.25Å; C202-K205 PolarHBondContact O-N 3.23Å; G203-K205 PolarHBondContact O-N 3.39Å; K205-L208 WeakPolarHBondContact O-CB 3.28Å; K205-L208 PolarHBondContact O-N 3.47Å; K205-C209 PolarHBondContact O-N 3.32Å
206V72.3Confident72.2Confident15 Ų1569.4 Ų69.49%0.09138%0.379CS..Hα-helixtrans-76.4-29.9175.91720000111.2E204 L208 C209 I210 L259 Y263E204-V206 VanDerWaalsContact C-N 3.33Å; E204-V206 PolarHBondContact O-N 3.11Å; V206-L208 VanDerWaalsContact C-N 3.29Å; V206-L208 PolarHBondContact O-N 3.32Å; V206-C209 PolarHBondContact O-N 3.22Å; V206-I210 HydrophobicContact CG1-CD1 3.95Å; V206-I210 HydrophobicContact CG1-CG1 4.44Å; V206-I210 WeakPolarHBondContact O-CB 3.42Å; V206-I210 VanDerWaalsContact O-CG1 3.26Å; V206-I210 WeakPolarHBondContact O-CG1 3.41Å; V206-I210 PolarHBondContact O-N 3.07Å; V206-L259 HydrophobicContact CG1-CD2 4.3Å; V206-L259 HydrophobicContact CG2-CD2 4.07Å; V206-Y263 HydrophobicContact CB-CE2 4.31Å; V206-Y263 WeakPolarHBondContact CB-OH 3.49Å; V206-Y263 HydrophobicContact CG1-CE2 3.85Å; V206-Y263 HydrophobicContact CG2-CE2 3.81Å; V206-Y263 WeakPolarHBondContact CG2-OH 3.47Å
207T73.6Confident72.5Confident102 Ų10267.9 Ų67.963%0.62638%0.378SS*.Hα-helixtrans-59.8-41.5166.1-49.80000111.1E204 I210 S211E204-T207 VanDerWaalsContact O-CB 3.31Å; E204-T207 WeakPolarHBondContact O-CB 3.38Å; E204-T207 PolarHBondContact O-N 3.46Å; T207-I210 PolarHBondContact O-N 2.75Å; T207-S211 WeakPolarHBondContact O-CB 3.26Å; T207-S211 PolarHBondContact O-N 3.3Å; T207-S211 PolarHBondContact O-OG 3.15Å
208L74.3Confident72.9Confident88 Ų8863.5 Ų63.546%0.46137%0.37SS..Hα-helixtrans-67.9-39.3175.2-172.7151.7000112.3L198 E204 K205 V206 I210 S211 V212L198-L208 HydrophobicContact CD2-CD2 3.52Å; E204-L208 PolarHBondContact O-N 3.07Å; K205-L208 WeakPolarHBondContact O-CB 3.28Å; K205-L208 PolarHBondContact O-N 3.47Å; V206-L208 VanDerWaalsContact C-N 3.29Å; V206-L208 PolarHBondContact O-N 3.32Å; L208-I210 PolarHBondContact O-N 3.5Å; L208-S211 WeakPolarHBondContact CA-OG 3.46Å; L208-S211 PolarHBondContact O-N 3.04Å; L208-S211 PolarHBondContact O-OG 3.44Å; L208-V212 HydrophobicContact CD2-CG2 4.29Å; L208-V212 WeakPolarHBondContact O-CG2 3.36Å; L208-V212 PolarHBondContact O-N 3Å
209C72.4Confident73.1Confident18 Ų1864.8 Ų64.812%0.12237%0.373CS..Hα-helixtrans-63.2-41.8174.2-166.30000111.9K205 V206 L213 T255K205-C209 PolarHBondContact O-N 3.32Å; V206-C209 PolarHBondContact O-N 3.22Å; C209-L213 VanDerWaalsContact O-CG 3.26Å; C209-L213 WeakPolarHBondContact O-CG 3.37Å; C209-L213 PolarHBondContact O-N 2.91Å; C209-T255 VanDerWaalsContact SG-CG2 3.5Å
210I79.8Confident73.4Confident83 Ų8362.7 Ų62.743%0.42636%0.358SS..Hα-helixtrans-67.9-41.7177.8-69.1165.8000111.1V206 T207 L208 V212 L213 L214V206-I210 HydrophobicContact CG1-CD1 3.95Å; V206-I210 HydrophobicContact CG1-CG1 4.44Å; V206-I210 WeakPolarHBondContact O-CB 3.42Å; V206-I210 VanDerWaalsContact O-CG1 3.26Å; V206-I210 WeakPolarHBondContact O-CG1 3.41Å; V206-I210 PolarHBondContact O-N 3.07Å; T207-I210 PolarHBondContact O-N 2.75Å; L208-I210 PolarHBondContact O-N 3.5Å; I210-V212 VanDerWaalsContact C-N 3.35Å; I210-V212 PolarHBondContact O-N 3.34Å; I210-L213 PolarHBondContact O-N 2.88Å; I210-L214 HydrophobicContact CG2-CD1 3.95Å; I210-L214 HydrophobicContact CG2-CG 4.39Å; I210-L214 WeakPolarHBondContact O-CG 3.44Å; I210-L214 PolarHBondContact O-N 3.28Å
211S81.7Confident74.4Confident62 Ų6266.1 Ų66.143%0.43437%0.374SS..Hα-helixtrans-66.3-36.2178.666.70000112.4T207 L208 S215T207-S211 WeakPolarHBondContact O-CB 3.26Å; T207-S211 PolarHBondContact O-N 3.3Å; T207-S211 PolarHBondContact O-OG 3.15Å; L208-S211 WeakPolarHBondContact CA-OG 3.46Å; L208-S211 PolarHBondContact O-N 3.04Å; L208-S211 PolarHBondContact O-OG 3.44Å; S211-S215 VanDerWaalsContact O-CB 3.26Å; S211-S215 WeakPolarHBondContact O-CB 3.34Å; S211-S215 PolarHBondContact O-N 3Å
212V78.9Confident75.3Confident28 Ų2863.8 Ų63.817%0.1736%0.364CS..Hα-helixtrans-66.2-44.6171.4175.40000111.3V195 L208 I210 L214 S215 L216V195-V212 HydrophobicContact CG2-CB 4.27Å; V195-V212 HydrophobicContact CG2-CG1 3.5Å; L208-V212 HydrophobicContact CD2-CG2 4.29Å; L208-V212 WeakPolarHBondContact O-CG2 3.36Å; L208-V212 PolarHBondContact O-N 3Å; I210-V212 VanDerWaalsContact C-N 3.35Å; I210-V212 PolarHBondContact O-N 3.34Å; V212-L214 PolarHBondContact O-N 2.9Å; V212-S215 WeakPolarHBondContact O-CB 3.43Å; V212-S215 PolarHBondContact O-N 3.07Å; V212-L216 HydrophobicContact CG1-CD1 3.89Å; V212-L216 HydrophobicContact CG1-CG 4.23Å; V212-L216 WeakPolarHBondContact O-CB 3.44Å; V212-L216 VanDerWaalsContact O-CG 3.23Å; V212-L216 WeakPolarHBondContact O-CG 3.29Å; V212-L216 PolarHBondContact O-N 3.24Å
213L77.6Confident76.1Confident20 Ų2063.3 Ų63.311%0.10536%0.359CS..Hα-helixtrans-60-41.8176.1-72.9171.1000112.9C209 I210 T217 I252 T255 V256 L259C209-L213 VanDerWaalsContact O-CG 3.26Å; C209-L213 WeakPolarHBondContact O-CG 3.37Å; C209-L213 PolarHBondContact O-N 2.91Å; I210-L213 PolarHBondContact O-N 2.88Å; L213-T217 PolarHBondContact O-N 3.04Å; L213-T217 VanDerWaalsContact O-N 3.08Å; L213-T217 PolarHBondContact O-OG1 3.45Å; L213-I252 HydrophobicContact CD2-CB 4.16Å; L213-I252 HydrophobicContact CD2-CG1 3.78Å; L213-I252 HydrophobicContact CD2-CG2 4.16Å; L213-T255 HydrophobicContact CD1-CG2 3.97Å; L213-T255 HydrophobicContact CD2-CG2 4.04Å; L213-T255 HydrophobicContact CG-CG2 4.29Å; L213-V256 HydrophobicContact CD1-CG2 4.35Å; L213-L259 HydrophobicContact CD1-CD1 4.26Å
214L85Confident76.6Confident110 Ų11064.3 Ų64.358%0.57635%0.354SS*.Hα-helixtrans-65.1-45.5175.2-72.7170000111.5I210 V212 L216 T217 V218I210-L214 HydrophobicContact CG2-CD1 3.95Å; I210-L214 HydrophobicContact CG2-CG 4.39Å; I210-L214 WeakPolarHBondContact O-CG 3.44Å; I210-L214 PolarHBondContact O-N 3.28Å; V212-L214 PolarHBondContact O-N 2.9Å; L214-L216 PolarHBondContact O-N 3.44Å; L214-T217 WeakPolarHBondContact O-CB 3.48Å; L214-T217 PolarHBondContact O-N 3.33Å; L214-T217 VanDerWaalsContact O-N 3.14Å; L214-V218 WeakPolarHBondContact O-CG2 3.21Å; L214-V218 PolarHBondContact O-N 3.21Å
215S83.6Confident77.5Confident48 Ų4863 Ų6334%0.33635%0.348SS..Hα-helixtrans-57.2-49.7176-176.40000111.7S211 V212 T217 V218 F219S211-S215 VanDerWaalsContact O-CB 3.26Å; S211-S215 WeakPolarHBondContact O-CB 3.34Å; S211-S215 PolarHBondContact O-N 3Å; V212-S215 WeakPolarHBondContact O-CB 3.43Å; V212-S215 PolarHBondContact O-N 3.07Å; S215-T217 VanDerWaalsContact C-N 3.26Å; S215-T217 PolarHBondContact O-N 3.47Å; S215-V218 PolarHBondContact O-N 3.03Å; S215-F219 WeakPolarHBondContact O-CD2 3.19Å; S215-F219 PolarHBondContact O-N 2.99Å; S215-F219 WeakPolarHBondContact OG-CE2 3.31Å
216L79.1Confident77.8Confident5 Ų563.7 Ų63.73%0.02636%0.357CS..Hα-helixtrans-56.7-38.7175-70.4168.9000112.3I188 T192 V212 L214 L220 V248 I252I188-L216 HydrophobicContact CB-CD2 4.28Å; I188-L216 HydrophobicContact CG1-CD2 4.32Å; I188-L216 HydrophobicContact CG2-CD2 3.68Å; T192-L216 HydrophobicContact CG2-CD1 3.91Å; T192-L216 HydrophobicContact CG2-CD2 3.85Å; V212-L216 HydrophobicContact CG1-CD1 3.89Å; V212-L216 HydrophobicContact CG1-CG 4.23Å; V212-L216 WeakPolarHBondContact O-CB 3.44Å; V212-L216 VanDerWaalsContact O-CG 3.23Å; V212-L216 WeakPolarHBondContact O-CG 3.29Å; V212-L216 PolarHBondContact O-N 3.24Å; L214-L216 PolarHBondContact O-N 3.44Å; L216-L220 VanDerWaalsContact O-CB 3.28Å; L216-L220 WeakPolarHBondContact O-CB 3.5Å; L216-L220 PolarHBondContact O-N 3.32Å; L216-V248 HydrophobicContact CB-CG1 4.44Å; L216-I252 HydrophobicContact CB-CD1 4.33Å
217T81.9Confident77.7Confident70 Ų7066 Ų6643%0.42937%0.368SS..Hα-helixtrans-70.7-40.6179.1-53.70000112.1L213 L214 S215 L220 L221L213-T217 PolarHBondContact O-N 3.04Å; L213-T217 VanDerWaalsContact O-N 3.08Å; L213-T217 PolarHBondContact O-OG1 3.45Å; L214-T217 WeakPolarHBondContact O-CB 3.48Å; L214-T217 PolarHBondContact O-N 3.33Å; L214-T217 VanDerWaalsContact O-N 3.14Å; S215-T217 VanDerWaalsContact C-N 3.26Å; S215-T217 PolarHBondContact O-N 3.47Å; T217-L220 PolarHBondContact O-N 3.27Å; T217-L221 PolarHBondContact O-N 2.99Å; T217-L221 VanDerWaalsContact O-N 3.09Å
218V86.1Confident77Confident91 Ų9164.8 Ų64.855%0.55236%0.362SS*.Hα-helixtrans-65.9-44.8175.5171.90000110.9L214 S215 L220 L221 V222L214-V218 WeakPolarHBondContact O-CG2 3.21Å; L214-V218 PolarHBondContact O-N 3.21Å; S215-V218 PolarHBondContact O-N 3.03Å; V218-L220 PolarHBondContact O-N 3.15Å; V218-L221 WeakPolarHBondContact O-CB 3.37Å; V218-L221 PolarHBondContact O-N 3.44Å; V218-V222 WeakPolarHBondContact O-CG2 3.31Å; V218-V222 PolarHBondContact O-N 3.27Å
219F76.1Confident76.2Confident90 Ų9066.9 Ų66.940%0.39538%0.384SS..Hα-helixtrans-64.8-38.8176.5-75.7-63.3000112.6I188 S215 L221 V222 I223I188-F219 HydrophobicContact CD1-CB 3.37Å; I188-F219 HydrophobicContact CD1-CD1 4.39Å; I188-F219 HydrophobicContact CD1-CD2 4.16Å; I188-F219 HydrophobicContact CD1-CG 3.76Å; I188-F219 HydrophobicContact CG1-CB 4.28Å; I188-F219 HydrophobicContact CG1-CD2 4.33Å; I188-F219 HydrophobicContact CG1-CG 4.42Å; S215-F219 WeakPolarHBondContact O-CD2 3.19Å; S215-F219 PolarHBondContact O-N 2.99Å; S215-F219 WeakPolarHBondContact OG-CE2 3.31Å; F219-L221 VanDerWaalsContact C-N 3.29Å; F219-L221 PolarHBondContact O-N 3.13Å; F219-V222 PolarHBondContact O-N 3.02Å; F219-I223 WeakPolarHBondContact O-CD1 3.42Å; F219-I223 WeakPolarHBondContact O-CG1 3.26Å; F219-I223 PolarHBondContact O-N 2.94Å
220L74.6Confident75.5Confident34 Ų3468.7 Ų68.718%0.17840%0.395CS..Hα-helixtrans-55.4-46172.8179.866.1000111.2L216 T217 V218 I223 T224 M245 T249L216-L220 VanDerWaalsContact O-CB 3.28Å; L216-L220 WeakPolarHBondContact O-CB 3.5Å; L216-L220 PolarHBondContact O-N 3.32Å; T217-L220 PolarHBondContact O-N 3.27Å; V218-L220 PolarHBondContact O-N 3.15Å; L220-I223 PolarHBondContact O-N 3.01Å; L220-T224 PolarHBondContact O-N 2.77Å; L220-T224 PolarHBondContact O-OG1 3.23Å; L220-M245 HydrophobicContact CD1-CB 3.79Å; L220-M245 HydrophobicContact CD1-CE 4.16Å; L220-M245 HydrophobicContact CD1-CG 3.37Å; L220-M245 HydrophobicContact CD1-SD 3.69Å; L220-T249 HydrophobicContact CD2-CG2 3.85Å
221L82Confident74.4Confident97 Ų9770.4 Ų70.451%0.50841%0.414SS..Hα-helixtrans-61.7-48.9177.1-176.365.5000111.9T217 V218 F219 I223 T224 E225T217-L221 PolarHBondContact O-N 2.99Å; T217-L221 VanDerWaalsContact O-N 3.09Å; V218-L221 WeakPolarHBondContact O-CB 3.37Å; V218-L221 PolarHBondContact O-N 3.44Å; F219-L221 VanDerWaalsContact C-N 3.29Å; F219-L221 PolarHBondContact O-N 3.13Å; L221-I223 VanDerWaalsContact C-N 3.28Å; L221-I223 PolarHBondContact O-N 3.49Å; L221-T224 WeakPolarHBondContact CA-OG1 3.23Å; L221-T224 PolarHBondContact O-N 2.91Å; L221-T224 PolarHBondContact O-OG1 3.46Å; L221-E225 PolarHBondContact O-N 3.36Å
222V81.8Confident73.3Confident70 Ų7074.1 Ų74.142%0.42443%0.428SS..Hα-helixtrans-58.1-40.4177.1172.20000111.6V218 F219 E225 T226V218-V222 WeakPolarHBondContact O-CG2 3.31Å; V218-V222 PolarHBondContact O-N 3.27Å; F219-V222 PolarHBondContact O-N 3.02Å; V222-E225 PolarHBondContact O-N 3.44Å; V222-T226 HydrophobicContact CG1-CG2 4.39Å; V222-T226 WeakPolarHBondContact O-CB 3.42Å; V222-T226 VanDerWaalsContact O-CG2 3.29Å; V222-T226 WeakPolarHBondContact O-CG2 3.28Å; V222-T226 PolarHBondContact O-N 3Å; V222-T226 PolarHBondContact O-OG1 3.37Å
223I74.5Confident72.6Confident22 Ų2275.8 Ų75.811%0.11344%0.438CS..Hα-helixtrans-65.6-42.8175.9-60.7157000110.2C185 I188 F219 L220 L221 E225 T226 I227 L241 M245C185-I223 WeakPolarHBondContact SG-CD1 3.45Å; I188-I223 HydrophobicContact CD1-CD1 4.18Å; F219-I223 WeakPolarHBondContact O-CD1 3.42Å; F219-I223 WeakPolarHBondContact O-CG1 3.26Å; F219-I223 PolarHBondContact O-N 2.94Å; L220-I223 PolarHBondContact O-N 3.01Å; L221-I223 VanDerWaalsContact C-N 3.28Å; L221-I223 PolarHBondContact O-N 3.49Å; I223-E225 VanDerWaalsContact C-N 3.31Å; I223-E225 PolarHBondContact O-N 3.26Å; I223-T226 WeakPolarHBondContact CA-OG1 3.39Å; I223-T226 PolarHBondContact O-N 2.9Å; I223-T226 PolarHBondContact O-OG1 2.91Å; I223-T226 VanDerWaalsContact O-OG1 3.11Å; I223-I227 HydrophobicContact CG2-CD1 4Å; I223-I227 WeakPolarHBondContact O-CG1 3.41Å; I223-I227 PolarHBondContact O-N 2.93Å; I223-L241 HydrophobicContact CG2-CD1 4.02Å; I223-L241 HydrophobicContact CG2-CD2 4.05Å; I223-L241 HydrophobicContact CG2-CG 4.42Å; I223-M245 HydrophobicContact CB-CE 3.77Å; I223-M245 HydrophobicContact CG2-CE 3.33Å
224T70.1Confident72.3Confident71 Ų7180.9 Ų80.944%0.43646%0.464SS..Hα-helixtrans-63.8-32.5176.254.80000113.9L220 L221 M245L220-T224 PolarHBondContact O-N 2.77Å; L220-T224 PolarHBondContact O-OG1 3.23Å; L221-T224 WeakPolarHBondContact CA-OG1 3.23Å; L221-T224 PolarHBondContact O-N 2.91Å; L221-T224 PolarHBondContact O-OG1 3.46Å; T224-M245 HydrophobicContact CG2-CE 3.49Å; T224-M245 VanDerWaalsContact CG2-CE 3.49Å; T224-M245 HydrophobicContact CG2-SD 3.73Å
225E77.8Confident72Confident147 Ų14776.7 Ų76.769%0.68744%0.444SS*.Hα-helixtrans-76.7-27.3176.8-70.4-177.7167.600113L221 V222 I223L221-E225 PolarHBondContact O-N 3.36Å; V222-E225 PolarHBondContact O-N 3.44Å; I223-E225 VanDerWaalsContact C-N 3.31Å; I223-E225 PolarHBondContact O-N 3.26Å
226T70.6Confident71.8Confident66 Ų6678.6 Ų78.641%0.40545%0.45SS..Hα-helixtrans-88-13.7-178.552.90000114.3M181 V222 I223 P228M181-T226 WeakPolarHBondContact CE-O 3.3Å; V222-T226 HydrophobicContact CG1-CG2 4.39Å; V222-T226 WeakPolarHBondContact O-CB 3.42Å; V222-T226 VanDerWaalsContact O-CG2 3.29Å; V222-T226 WeakPolarHBondContact O-CG2 3.28Å; V222-T226 PolarHBondContact O-N 3Å; V222-T226 PolarHBondContact O-OG1 3.37Å; I223-T226 WeakPolarHBondContact CA-OG1 3.39Å; I223-T226 PolarHBondContact O-N 2.9Å; I223-T226 PolarHBondContact O-OG1 2.91Å; I223-T226 VanDerWaalsContact O-OG1 3.11Å; T226-P228 WeakPolarHBondContact O-CD 3.41Å
227I69.6Low71.8Confident64 Ų6479.6 Ų79.633%0.32846%0.455SS..SBendtrans-81.3117.2172.8-65.6164000109.1I223 L241 M245I223-I227 HydrophobicContact CG2-CD1 4Å; I223-I227 WeakPolarHBondContact O-CG1 3.41Å; I223-I227 PolarHBondContact O-N 2.93Å; I227-L241 HydrophobicContact CD1-CB 4.31Å; I227-L241 HydrophobicContact CD1-CD1 3.95Å; I227-L241 HydrophobicContact CG1-CD1 4.12Å; I227-M245 HydrophobicContact CD1-CE 4.03Å
228P59.7Low71.6Confident77 Ų7776.9 Ų76.950%0.544%0.44SS..  trans-68.7137.3175.629-34.3000110.7T226 T230T226-P228 WeakPolarHBondContact O-CD 3.41Å; P228-T230 HydrophobicContact CB-CG2 4.38Å; P228-T230 PolarHBondContact O-N 2.69Å
229S56.4Low71.4Confident132 Ų13278.8 Ų78.892%0.92344%0.443SS*.  trans-72.666.3-179.646.20000112.8
230T59.5Low71.7Confident56 Ų5678.4 Ų78.434%0.34444%0.44SS..  trans-92.1129177.253.30000110.8P228P228-T230 HydrophobicContact CB-CG2 4.38Å; P228-T230 PolarHBondContact O-N 2.69Å
231S55.5Low71.9Confident119 Ų11977 Ų7783%0.83243%0.433SS*.  trans-106.5-4-173.3560000114.7
232L59.4Low71.8Confident139 Ų13977.1 Ų77.173%0.72843%0.433SS*.SBendtrans-87.6-38.1-172.2-68.5173000113.6
233V63.7Low71.8Confident63 Ų6379.7 Ų79.738%0.38244%0.439SS..  trans-149.8136.4175.1-82.50000108.1V96 P235V96-V233 HydrophobicContact CG2-CG2 3.61Å; V233-P235 WeakPolarHBondContact O-CD 3.28Å
234I70.8Confident72.1Confident127 Ų12779.2 Ų79.265%0.65144%0.437SS*.  trans-85.1119.9172.8-60.7172.2000107
235P78.8Confident72.7Confident22 Ų2277.4 Ų77.414%0.14342%0.424CS..  trans-61.8150.9175.4-23.734.8000111.7V96 F99 V233 I237 G238 E239V96-P235 HydrophobicContact CB-CG 4.35Å; V96-P235 HydrophobicContact CG2-CG 3.97Å; V96-P235 WeakPolarHBondContact O-CB 3.28Å; F99-P235 HydrophobicContact CB-CB 4.43Å; V233-P235 WeakPolarHBondContact O-CD 3.28Å; P235-I237 HydrophobicContact CB-CG2 3.77Å; P235-I237 PolarHBondContact O-N 3.44Å; P235-G238 VanDerWaalsContact O-CA 3.31Å; P235-G238 WeakPolarHBondContact O-CA 3.45Å; P235-G238 PolarHBondContact O-N 2.96Å; P235-E239 PolarHBondContact O-N 3.32Å
236L80.1Confident73Confident89 Ų8974.5 Ų74.547%0.46641%0.412SS..Hα-helixtrans-55.5-36.6172.2-102.467.4000112.2T97 Y98 G238 E239 Y240T97-L236 HydrophobicContact CG2-CD1 3.96Å; T97-L236 PolarHBondContact O-N 3.05Å; Y98-L236 HydrophobicContact CD1-CD2 4.34Å; Y98-L236 HydrophobicContact CE1-CD2 4.29Å; L236-G238 VanDerWaalsContact C-N 3.3Å; L236-G238 PolarHBondContact O-N 3.22Å; L236-E239 PolarHBondContact O-N 3.39Å; L236-Y240 WeakPolarHBondContact O-CB 3.23Å; L236-Y240 PolarHBondContact O-N 3.35Å
237I79Confident73.6Confident26 Ų2676.9 Ų76.913%0.13342%0.417CS..Hα-helixtrans-64.4-35.8173.1-170.461.7000111.6F99 I182 P235 Y240 L241F99-I237 HydrophobicContact CD1-CG2 3.91Å; F99-I237 WeakPolarHBondContact O-CG2 3.29Å; I182-I237 HydrophobicContact CD1-CD1 4.4Å; I182-I237 HydrophobicContact CG1-CD1 4.01Å; P235-I237 HydrophobicContact CB-CG2 3.77Å; P235-I237 PolarHBondContact O-N 3.44Å; I237-Y240 HydrophobicContact CD1-CD1 4.05Å; I237-Y240 PolarHBondContact O-N 3.48Å; I237-L241 HydrophobicContact CD1-CD1 4.44Å; I237-L241 HydrophobicContact CD1-CG 4.23Å; I237-L241 HydrophobicContact CG1-CD1 3.91Å; I237-L241 HydrophobicContact CG1-CG 4.16Å; I237-L241 VanDerWaalsContact O-CB 3.26Å; I237-L241 WeakPolarHBondContact O-CB 3.28Å; I237-L241 WeakPolarHBondContact O-CG 3.36Å; I237-L241 PolarHBondContact O-N 3.04Å
238G77.8Confident74.2Confident12 Ų1274 Ų7412%0.12440%0.403CS..Hα-helixtrans-66.2-41176.600000112.2P235 L236 L242P235-G238 VanDerWaalsContact O-CA 3.31Å; P235-G238 WeakPolarHBondContact O-CA 3.45Å; P235-G238 PolarHBondContact O-N 2.96Å; L236-G238 VanDerWaalsContact C-N 3.3Å; L236-G238 PolarHBondContact O-N 3.22Å; G238-L242 WeakPolarHBondContact O-CB 3.06Å; G238-L242 PolarHBondContact O-N 2.94Å
239E82Confident75.3Confident131 Ų13173.2 Ų73.261%0.61240%0.397SS*.Hα-helixtrans-64.1-47.1173.5-173.4178.5-179.500111.7P235 L236 L241 L242 F243P235-E239 PolarHBondContact O-N 3.32Å; L236-E239 PolarHBondContact O-N 3.39Å; E239-L241 PolarHBondContact O-N 3.41Å; E239-L242 PolarHBondContact O-N 3.23Å; E239-F243 WeakPolarHBondContact O-CB 3.28Å; E239-F243 PolarHBondContact O-N 3.09Å
240Y82.1Confident76.7Confident83 Ų8371.4 Ų71.433%0.32538%0.376SS..Hα-helixtrans-60.4-43.9175.7171.4-98.2000112.7C185 L186 L236 I237 T244C185-Y240 HydrophobicContact CB-CE1 4.48Å; L186-Y240 WeakPolarHBondContact CD2-OH 3.26Å; L236-Y240 WeakPolarHBondContact O-CB 3.23Å; L236-Y240 PolarHBondContact O-N 3.35Å; I237-Y240 HydrophobicContact CD1-CD1 4.05Å; I237-Y240 PolarHBondContact O-N 3.48Å; Y240-T244 WeakPolarHBondContact O-CB 3.49Å; Y240-T244 PolarHBondContact O-N 3.46Å; Y240-T244 PolarHBondContact O-OG1 3.3Å
241L78.3Confident77.8Confident5 Ų569.3 Ų69.33%0.02636%0.364CS..Hα-helixtrans-65.4-45.5176.8-71.2175000110.6C185 I223 I227 I237 E239 F243 T244 M245C185-L241 HydrophobicContact CB-CD2 3.99Å; C185-L241 WeakPolarHBondContact SG-CD2 3.18Å; I223-L241 HydrophobicContact CG2-CD1 4.02Å; I223-L241 HydrophobicContact CG2-CD2 4.05Å; I223-L241 HydrophobicContact CG2-CG 4.42Å; I227-L241 HydrophobicContact CD1-CB 4.31Å; I227-L241 HydrophobicContact CD1-CD1 3.95Å; I227-L241 HydrophobicContact CG1-CD1 4.12Å; I237-L241 HydrophobicContact CD1-CD1 4.44Å; I237-L241 HydrophobicContact CD1-CG 4.23Å; I237-L241 HydrophobicContact CG1-CD1 3.91Å; I237-L241 HydrophobicContact CG1-CG 4.16Å; I237-L241 VanDerWaalsContact O-CB 3.26Å; I237-L241 WeakPolarHBondContact O-CB 3.28Å; I237-L241 WeakPolarHBondContact O-CG 3.36Å; I237-L241 PolarHBondContact O-N 3.04Å; E239-L241 PolarHBondContact O-N 3.41Å; L241-F243 PolarHBondContact O-N 3.34Å; L241-T244 CarbonylContact O-C 3.53Å; L241-T244 WeakPolarHBondContact O-CA 3.18Å; L241-T244 WeakPolarHBondContact O-CB 3.5Å; L241-T244 PolarHBondContact O-N 3.31Å; L241-T244 VanDerWaalsContact O-N 3.1Å; L241-M245 VanDerWaalsContact O-CG 3.28Å; L241-M245 WeakPolarHBondContact O-CG 3.39Å; L241-M245 PolarHBondContact O-N 3.38Å
242L80.3Confident79.2Confident99 Ų9965.2 Ų65.252%0.51833%0.332SS..Hα-helixtrans-60-44.8177.6-175.4155.4000111.7G238 E239 T244 M245 I246G238-L242 WeakPolarHBondContact O-CB 3.06Å; G238-L242 PolarHBondContact O-N 2.94Å; E239-L242 PolarHBondContact O-N 3.23Å; L242-T244 VanDerWaalsContact C-N 3.34Å; L242-T244 PolarHBondContact O-N 3Å; L242-M245 PolarHBondContact O-N 3.23Å; L242-I246 HydrophobicContact CD2-CD1 3.63Å; L242-I246 HydrophobicContact CD2-CG1 4.42Å; L242-I246 WeakPolarHBondContact O-CG1 3.41Å; L242-I246 PolarHBondContact O-N 3.11Å
243F82.8Confident80.4Confident123 Ų12363.2 Ų63.254%0.53933%0.326SS..Hα-helixtrans-56.5-49.9171.8-177-90.5000110.6E239 L241 M245 I246 F247E239-F243 WeakPolarHBondContact O-CB 3.28Å; E239-F243 PolarHBondContact O-N 3.09Å; L241-F243 PolarHBondContact O-N 3.34Å; F243-M245 VanDerWaalsContact C-N 3.34Å; F243-M245 PolarHBondContact O-N 3.06Å; F243-I246 PolarHBondContact O-N 2.95Å; F243-I246 VanDerWaalsContact O-N 3.13Å; F243-F247 AromaticContact CD1-CD2 3.8Å; F243-F247 HydrophobicContact CD1-CD2 3.8Å; F243-F247 AromaticContact CD1-CE2 3.98Å; F243-F247 HydrophobicContact CD1-CE2 3.98Å; F243-F247 HydrophobicContact CD2-CD2 4.46Å; F243-F247 HydrophobicContact CD2-CE2 4.05Å; F243-F247 AromaticContact CE1-CD2 3.59Å; F243-F247 HydrophobicContact CE1-CD2 3.59Å; F243-F247 AromaticContact CE1-CE2 3.44Å; F243-F247 HydrophobicContact CE1-CE2 3.44Å; F243-F247 VanDerWaalsContact CE1-CE2 3.44Å; F243-F247 HydrophobicContact CE1-CZ 4.28Å; F243-F247 HydrophobicContact CE2-CD2 4.3Å; F243-F247 AromaticContact CE2-CE2 3.53Å; F243-F247 HydrophobicContact CE2-CE2 3.53Å; F243-F247 HydrophobicContact CE2-CZ 4.37Å; F243-F247 HydrophobicContact CG-CD2 4.24Å; F243-F247 HydrophobicContact CG-CE2 4.27Å; F243-F247 AromaticContact CZ-CD2 3.88Å; F243-F247 HydrophobicContact CZ-CD2 3.88Å; F243-F247 AromaticContact CZ-CE2 3.2Å; F243-F247 HydrophobicContact CZ-CE2 3.2Å; F243-F247 AromaticContact CZ-CZ 3.86Å; F243-F247 HydrophobicContact CZ-CZ 3.86Å; F243-F247 WeakPolarHBondContact O-CD2 3.3Å; F243-F247 PolarHBondContact O-N 3.36Å
244T80.6Confident81.5Confident13 Ų1364.4 Ų64.48%0.0833%0.329CS..Hα-helixtrans-58.3-42.4177.4-55.50000112S189 Y240 L241 L242 I246 F247 V248S189-T244 WeakPolarHBondContact OG-CG2 3.5Å; Y240-T244 WeakPolarHBondContact O-CB 3.49Å; Y240-T244 PolarHBondContact O-N 3.46Å; Y240-T244 PolarHBondContact O-OG1 3.3Å; L241-T244 CarbonylContact O-C 3.53Å; L241-T244 WeakPolarHBondContact O-CA 3.18Å; L241-T244 WeakPolarHBondContact O-CB 3.5Å; L241-T244 PolarHBondContact O-N 3.31Å; L241-T244 VanDerWaalsContact O-N 3.1Å; L242-T244 VanDerWaalsContact C-N 3.34Å; L242-T244 PolarHBondContact O-N 3Å; T244-I246 PolarHBondContact O-N 3.5Å; T244-F247 PolarHBondContact O-N 3.04Å; T244-V248 HydrophobicContact CG2-CG2 4.23Å; T244-V248 WeakPolarHBondContact O-CB 3.41Å; T244-V248 VanDerWaalsContact O-CG2 3.25Å; T244-V248 WeakPolarHBondContact O-CG2 3.33Å; T244-V248 PolarHBondContact O-N 3.36Å
245M81.3Confident81.9Confident33 Ų3358.6 Ų58.616%0.16330%0.299CS..Hα-helixtrans-61.5-40.4175.9-67.1-166.4179.700112.4L220 I223 T224 I227 L241 L242 F243 V248 T249L220-M245 HydrophobicContact CD1-CB 3.79Å; L220-M245 HydrophobicContact CD1-CE 4.16Å; L220-M245 HydrophobicContact CD1-CG 3.37Å; L220-M245 HydrophobicContact CD1-SD 3.69Å; I223-M245 HydrophobicContact CB-CE 3.77Å; I223-M245 HydrophobicContact CG2-CE 3.33Å; T224-M245 HydrophobicContact CG2-CE 3.49Å; T224-M245 VanDerWaalsContact CG2-CE 3.49Å; T224-M245 HydrophobicContact CG2-SD 3.73Å; I227-M245 HydrophobicContact CD1-CE 4.03Å; L241-M245 VanDerWaalsContact O-CG 3.28Å; L241-M245 WeakPolarHBondContact O-CG 3.39Å; L241-M245 PolarHBondContact O-N 3.38Å; L242-M245 PolarHBondContact O-N 3.23Å; F243-M245 VanDerWaalsContact C-N 3.34Å; F243-M245 PolarHBondContact O-N 3.06Å; M245-V248 PolarHBondContact O-N 3.24Å; M245-T249 WeakPolarHBondContact O-CB 3.34Å; M245-T249 VanDerWaalsContact O-CG2 3.28Å; M245-T249 WeakPolarHBondContact O-CG2 3.46Å; M245-T249 PolarHBondContact O-N 2.89Å; M245-T249 PolarHBondContact O-OG1 3.14Å
246I84.3Confident82.2Confident85 Ų8561.4 Ų61.444%0.43632%0.316SS..Hα-helixtrans-63.6-44.4175.2-67.9172.4000110.4L242 F243 T244 T249 L250L242-I246 HydrophobicContact CD2-CD1 3.63Å; L242-I246 HydrophobicContact CD2-CG1 4.42Å; L242-I246 WeakPolarHBondContact O-CG1 3.41Å; L242-I246 PolarHBondContact O-N 3.11Å; F243-I246 PolarHBondContact O-N 2.95Å; F243-I246 VanDerWaalsContact O-N 3.13Å; T244-I246 PolarHBondContact O-N 3.5Å; I246-T249 WeakPolarHBondContact CA-OG1 3.37Å; I246-T249 PolarHBondContact O-OG1 2.84Å; I246-L250 HydrophobicContact CG2-CD1 3.89Å; I246-L250 HydrophobicContact CG2-CG 4.46Å; I246-L250 WeakPolarHBondContact O-CB 3.26Å; I246-L250 VanDerWaalsContact O-CG 3.26Å; I246-L250 WeakPolarHBondContact O-CG 3.48Å; I246-L250 PolarHBondContact O-N 3.2Å
247F83.1Confident82.4Confident116 Ų11663.5 Ų63.551%0.50932%0.321SS..Hα-helixtrans-66.2-40.5176.8-84.7-88.9000113F243 T244 S251F243-F247 AromaticContact CD1-CD2 3.8Å; F243-F247 HydrophobicContact CD1-CD2 3.8Å; F243-F247 AromaticContact CD1-CE2 3.98Å; F243-F247 HydrophobicContact CD1-CE2 3.98Å; F243-F247 HydrophobicContact CD2-CD2 4.46Å; F243-F247 HydrophobicContact CD2-CE2 4.05Å; F243-F247 AromaticContact CE1-CD2 3.59Å; F243-F247 HydrophobicContact CE1-CD2 3.59Å; F243-F247 AromaticContact CE1-CE2 3.44Å; F243-F247 HydrophobicContact CE1-CE2 3.44Å; F243-F247 VanDerWaalsContact CE1-CE2 3.44Å; F243-F247 HydrophobicContact CE1-CZ 4.28Å; F243-F247 HydrophobicContact CE2-CD2 4.3Å; F243-F247 AromaticContact CE2-CE2 3.53Å; F243-F247 HydrophobicContact CE2-CE2 3.53Å; F243-F247 HydrophobicContact CE2-CZ 4.37Å; F243-F247 HydrophobicContact CG-CD2 4.24Å; F243-F247 HydrophobicContact CG-CE2 4.27Å; F243-F247 AromaticContact CZ-CD2 3.88Å; F243-F247 HydrophobicContact CZ-CD2 3.88Å; F243-F247 AromaticContact CZ-CE2 3.2Å; F243-F247 HydrophobicContact CZ-CE2 3.2Å; F243-F247 AromaticContact CZ-CZ 3.86Å; F243-F247 HydrophobicContact CZ-CZ 3.86Å; F243-F247 WeakPolarHBondContact O-CD2 3.3Å; F243-F247 PolarHBondContact O-N 3.36Å; T244-F247 PolarHBondContact O-N 3.04Å; F247-S251 VanDerWaalsContact O-CB 3.23Å; F247-S251 WeakPolarHBondContact O-CB 3.47Å; F247-S251 PolarHBondContact O-N 2.9Å
248V81.8Confident82.5Confident4 Ų465.6 Ų65.62%0.02434%0.335CS..Hα-helixtrans-64.3-46.4176.6171.40000111I188 T192 L216 T244 M245 S251 I252I188-V248 HydrophobicContact CG2-CG2 3.59Å; T192-V248 HydrophobicContact CG2-CB 4.49Å; T192-V248 HydrophobicContact CG2-CG1 4.47Å; T192-V248 HydrophobicContact CG2-CG2 4.01Å; L216-V248 HydrophobicContact CB-CG1 4.44Å; T244-V248 HydrophobicContact CG2-CG2 4.23Å; T244-V248 WeakPolarHBondContact O-CB 3.41Å; T244-V248 VanDerWaalsContact O-CG2 3.25Å; T244-V248 WeakPolarHBondContact O-CG2 3.33Å; T244-V248 PolarHBondContact O-N 3.36Å; M245-V248 PolarHBondContact O-N 3.24Å; V248-S251 WeakPolarHBondContact O-CB 3.44Å; V248-S251 PolarHBondContact O-N 3.47Å; V248-I252 HydrophobicContact CG1-CD1 3.86Å; V248-I252 VanDerWaalsContact O-CG1 3.3Å; V248-I252 WeakPolarHBondContact O-CG1 3.4Å; V248-I252 PolarHBondContact O-N 3.14Å
249T83.7Confident82.6Confident61 Ų6166.2 Ų66.237%0.37434%0.336SS..Hα-helixtrans-65.4-43179.250.40000112.2L220 M245 I246 S251 I252 V253L220-T249 HydrophobicContact CD2-CG2 3.85Å; M245-T249 WeakPolarHBondContact O-CB 3.34Å; M245-T249 VanDerWaalsContact O-CG2 3.28Å; M245-T249 WeakPolarHBondContact O-CG2 3.46Å; M245-T249 PolarHBondContact O-N 2.89Å; M245-T249 PolarHBondContact O-OG1 3.14Å; I246-T249 WeakPolarHBondContact CA-OG1 3.37Å; I246-T249 PolarHBondContact O-OG1 2.84Å; T249-S251 VanDerWaalsContact C-N 3.35Å; T249-S251 PolarHBondContact O-N 3.43Å; T249-I252 PolarHBondContact O-N 2.95Å; T249-V253 WeakPolarHBondContact O-CG2 3.03Å; T249-V253 PolarHBondContact O-N 3.3Å
250L85.7Confident82.7Confident94 Ų9465 Ų6549%0.49233%0.333SS..Hα-helixtrans-61.4-42172.1-71.4172.8000111.9I246 I252 V253 I254I246-L250 HydrophobicContact CG2-CD1 3.89Å; I246-L250 HydrophobicContact CG2-CG 4.46Å; I246-L250 WeakPolarHBondContact O-CB 3.26Å; I246-L250 VanDerWaalsContact O-CG 3.26Å; I246-L250 WeakPolarHBondContact O-CG 3.48Å; I246-L250 PolarHBondContact O-N 3.2Å; L250-I252 PolarHBondContact O-N 3.21Å; L250-V253 PolarHBondContact O-N 3.25Å; L250-I254 VanDerWaalsContact O-CG1 3.3Å; L250-I254 WeakPolarHBondContact O-CG1 3.34Å; L250-I254 PolarHBondContact O-N 3.06Å
251S83.4Confident82.7Confident11 Ų1164.4 Ų64.48%0.07734%0.338CS..Hα-helixtrans-60.4-43.5176.1-174.20000112.2F196 F247 V248 T249 I254 T255F196-S251 VanDerWaalsContact CE2-OG 3.28Å; F196-S251 WeakPolarHBondContact CE2-OG 3.26Å; F196-S251 WeakPolarHBondContact CZ-OG 3.28Å; F247-S251 VanDerWaalsContact O-CB 3.23Å; F247-S251 WeakPolarHBondContact O-CB 3.47Å; F247-S251 PolarHBondContact O-N 2.9Å; V248-S251 WeakPolarHBondContact O-CB 3.44Å; V248-S251 PolarHBondContact O-N 3.47Å; T249-S251 VanDerWaalsContact C-N 3.35Å; T249-S251 PolarHBondContact O-N 3.43Å; S251-I254 PolarHBondContact O-N 3.33Å; S251-T255 WeakPolarHBondContact O-CB 3.48Å; S251-T255 PolarHBondContact O-N 3.14Å; S251-T255 PolarHBondContact O-OG1 2.97Å
252I83.6Confident82.6Confident33 Ų3367.5 Ų67.517%0.16935%0.352CS..Hα-helixtrans-60.2-47.9176.1-72.5164.8000110.4L213 L216 V248 T249 L250 I254 T255 V256L213-I252 HydrophobicContact CD2-CB 4.16Å; L213-I252 HydrophobicContact CD2-CG1 3.78Å; L213-I252 HydrophobicContact CD2-CG2 4.16Å; L216-I252 HydrophobicContact CB-CD1 4.33Å; V248-I252 HydrophobicContact CG1-CD1 3.86Å; V248-I252 VanDerWaalsContact O-CG1 3.3Å; V248-I252 WeakPolarHBondContact O-CG1 3.4Å; V248-I252 PolarHBondContact O-N 3.14Å; T249-I252 PolarHBondContact O-N 2.95Å; L250-I252 PolarHBondContact O-N 3.21Å; I252-I254 PolarHBondContact O-N 2.75Å; I252-T255 PolarHBondContact O-N 3.22Å; I252-V256 WeakPolarHBondContact O-CG2 3.49Å; I252-V256 PolarHBondContact O-N 2.74Å
253V86.3Confident82.5Confident98 Ų9868.9 Ų68.959%0.59435%0.352SS*.Hα-helixtrans-61.3-44.6178.91720000111.8T249 L250 V256 F257T249-V253 WeakPolarHBondContact O-CG2 3.03Å; T249-V253 PolarHBondContact O-N 3.3Å; L250-V253 PolarHBondContact O-N 3.25Å; V253-V256 PolarHBondContact O-N 3.47Å; V253-F257 WeakPolarHBondContact O-CB 3.5Å; V253-F257 PolarHBondContact O-N 3.34Å
254I85.1Confident82.4Confident88 Ų8868.9 Ų68.945%0.45135%0.348SS..Hα-helixtrans-65-41.3177.3-63.7166.6000110.5F196 L250 S251 I252 F257 V258F196-I254 HydrophobicContact CE1-CB 4.14Å; F196-I254 HydrophobicContact CE1-CG2 3.66Å; F196-I254 HydrophobicContact CZ-CB 4.09Å; F196-I254 HydrophobicContact CZ-CG2 4Å; L250-I254 VanDerWaalsContact O-CG1 3.3Å; L250-I254 WeakPolarHBondContact O-CG1 3.34Å; L250-I254 PolarHBondContact O-N 3.06Å; S251-I254 PolarHBondContact O-N 3.33Å; I252-I254 PolarHBondContact O-N 2.75Å; I254-F257 WeakPolarHBondContact O-CB 3.14Å; I254-F257 PolarHBondContact O-N 3.08Å; I254-V258 HydrophobicContact CG2-CG2 4.27Å; I254-V258 WeakPolarHBondContact O-CG2 3.48Å; I254-V258 PolarHBondContact O-N 3.29Å
255T80.7Confident82.1Confident5 Ų571.6 Ų71.63%0.03137%0.365CS..Hα-helixtrans-62.7-45.3178.6-56.80000111.5V195 C209 L213 S251 I252 F257 V258 L259V195-T255 HydrophobicContact CG1-CG2 3.65Å; C209-T255 VanDerWaalsContact SG-CG2 3.5Å; L213-T255 HydrophobicContact CD1-CG2 3.97Å; L213-T255 HydrophobicContact CD2-CG2 4.04Å; L213-T255 HydrophobicContact CG-CG2 4.29Å; S251-T255 WeakPolarHBondContact O-CB 3.48Å; S251-T255 PolarHBondContact O-N 3.14Å; S251-T255 PolarHBondContact O-OG1 2.97Å; I252-T255 PolarHBondContact O-N 3.22Å; T255-F257 VanDerWaalsContact C-N 3.3Å; T255-F257 PolarHBondContact O-N 3.49Å; T255-V258 PolarHBondContact O-N 3.27Å; T255-L259 HydrophobicContact CG2-CD1 4.33Å; T255-L259 WeakPolarHBondContact O-CG 3.47Å; T255-L259 PolarHBondContact O-N 3.48Å
256V83.4Confident81.8Confident81 Ų8175.9 Ų75.949%0.49140%0.395SS..Hα-helixtrans-61.8-39.1175172.30000111.2L213 I252 V253 N260L213-V256 HydrophobicContact CD1-CG2 4.35Å; I252-V256 WeakPolarHBondContact O-CG2 3.49Å; I252-V256 PolarHBondContact O-N 2.74Å; V253-V256 PolarHBondContact O-N 3.47Å; V256-N260 WeakPolarHBondContact O-CB 3.4Å; V256-N260 PolarHBondContact O-N 2.94Å
257F84.8Confident81.2Confident132 Ų13281.7 Ų81.758%0.57942%0.417SS*.Hα-helixtrans-64.3-44.6174.1177.8-95.7000112.5V253 I254 T255 N260 V261V253-F257 WeakPolarHBondContact O-CB 3.5Å; V253-F257 PolarHBondContact O-N 3.34Å; I254-F257 WeakPolarHBondContact O-CB 3.14Å; I254-F257 PolarHBondContact O-N 3.08Å; T255-F257 VanDerWaalsContact C-N 3.3Å; T255-F257 PolarHBondContact O-N 3.49Å; F257-N260 PolarHBondContact O-N 3.3Å; F257-V261 HydrophobicContact CD1-CG2 4.25Å; F257-V261 HydrophobicContact CE1-CG2 3.81Å; F257-V261 HydrophobicContact CE2-CG2 4.18Å; F257-V261 HydrophobicContact CZ-CG2 3.77Å; F257-V261 WeakPolarHBondContact O-CG2 3.48Å; F257-V261 PolarHBondContact O-N 3.02Å
258V82.3Confident81Confident70 Ų7080.8 Ų80.842%0.42442%0.421SS..Hα-helixtrans-62.1-45.2177.3169.50000111.1I254 T255 N260 V261 H262I254-V258 HydrophobicContact CG2-CG2 4.27Å; I254-V258 WeakPolarHBondContact O-CG2 3.48Å; I254-V258 PolarHBondContact O-N 3.29Å; T255-V258 PolarHBondContact O-N 3.27Å; V258-N260 PolarHBondContact O-N 2.89Å; V258-V261 PolarHBondContact O-N 3.27Å; V258-H262 WeakPolarHBondContact O-CB 3.37Å; V258-H262 PolarHBondContact O-N 3.43Å
259L78.8Confident80.8Confident25 Ų2584.8 Ų84.813%0.13144%0.439CS..Hα-helixtrans-58.8-45.4174.4-71.8172.1000111.8V206 L213 T255 V261 H262 Y263V206-L259 HydrophobicContact CG1-CD2 4.3Å; V206-L259 HydrophobicContact CG2-CD2 4.07Å; L213-L259 HydrophobicContact CD1-CD1 4.26Å; T255-L259 HydrophobicContact CG2-CD1 4.33Å; T255-L259 WeakPolarHBondContact O-CG 3.47Å; T255-L259 PolarHBondContact O-N 3.48Å; L259-V261 VanDerWaalsContact C-N 3.33Å; L259-V261 PolarHBondContact O-N 3.06Å; L259-H262 PolarHBondContact O-N 2.95Å; L259-Y263 WeakPolarHBondContact O-CD2 3.41Å; L259-Y263 PolarHBondContact O-N 2.92Å
260N84.3Confident80.7Confident106 Ų10688.4 Ų88.457%0.56746%0.461SS*.Hα-helixtrans-63.1-36.9177.3-173.920.6000112.5V256 F257 V258V256-N260 WeakPolarHBondContact O-CB 3.4Å; V256-N260 PolarHBondContact O-N 2.94Å; F257-N260 PolarHBondContact O-N 3.3Å; V258-N260 PolarHBondContact O-N 2.89Å
261V81.4Confident80.5Confident70 Ų7089 Ų8942%0.42446%0.463SS..Hα-helixtrans-71.2-37.9175171.30000111.8F257 V258 L259 R264F257-V261 HydrophobicContact CD1-CG2 4.25Å; F257-V261 HydrophobicContact CE1-CG2 3.81Å; F257-V261 HydrophobicContact CE2-CG2 4.18Å; F257-V261 HydrophobicContact CZ-CG2 3.77Å; F257-V261 WeakPolarHBondContact O-CG2 3.48Å; F257-V261 PolarHBondContact O-N 3.02Å; V258-V261 PolarHBondContact O-N 3.27Å; L259-V261 VanDerWaalsContact C-N 3.33Å; L259-V261 PolarHBondContact O-N 3.06Å; V261-R264 VanDerWaalsContact O-CB 3.3Å; V261-R264 WeakPolarHBondContact O-CB 3.44Å; V261-R264 PolarHBondContact O-N 3.46Å
262H77.8Confident80.6Confident71 Ų7191.1 Ų91.133%0.32948%0.477SS..Hα-helixtrans-66.1-45.5179-177.4-102000112.3S200 D201 V258 L259 R264S200-H262 PolarHBondContact O-CE1 2.91Å; S200-H262 PolarHBondContact OG-CD2 3.5Å; S200-H262 PolarHBondContact OG-CE1 2.72Å; S200-H262 PolarHBondContact OG-NE2 2.96Å; S200-H262 VanDerWaalsContact OG-NE2 3.17Å; D201-H262 IonicContact OD1-CD2 3.82Å; D201-H262 IonicContact OD1-CE1 3.78Å; D201-H262 IonicContact OD1-NE2 3.43Å; D201-H262 PolarHBondContact OD1-NE2 3.27Å; V258-H262 WeakPolarHBondContact O-CB 3.37Å; V258-H262 PolarHBondContact O-N 3.43Å; L259-H262 PolarHBondContact O-N 2.95Å; H262-R264 PolarHBondContact O-N 3.03Å; H262-R264 VanDerWaalsContact O-N 3.17Å
263Y76.4Confident80.5Confident127 Ų12794.9 Ų94.950%0.49851%0.505SS..THydrogen-bonded Turntrans-75.13.1178-79.2-68.6000115.2V206 L259 T265V206-Y263 HydrophobicContact CB-CE2 4.31Å; V206-Y263 WeakPolarHBondContact CB-OH 3.49Å; V206-Y263 HydrophobicContact CG1-CE2 3.85Å; V206-Y263 HydrophobicContact CG2-CE2 3.81Å; V206-Y263 WeakPolarHBondContact CG2-OH 3.47Å; L259-Y263 WeakPolarHBondContact O-CD2 3.41Å; L259-Y263 PolarHBondContact O-N 2.92Å; Y263-T265 PolarHBondContact O-N 3.32Å
264R81.6Confident80.5Confident123 Ų12398.2 Ų98.246%0.46451%0.506SS..  trans-71.5100.2179.7179.3170.7-92.2170.1-7.2111.5V261 H262 H269V261-R264 VanDerWaalsContact O-CB 3.3Å; V261-R264 WeakPolarHBondContact O-CB 3.44Å; V261-R264 PolarHBondContact O-N 3.46Å; H262-R264 PolarHBondContact O-N 3.03Å; H262-R264 VanDerWaalsContact O-N 3.17Å; R264-H269 HydrophobicContact CG-CB 3.59Å; R264-H269 PolarHBondContact NE-CD2 3.43Å; R264-H269 PolarHBondContact NE-NE2 2.96Å; R264-H269 PolarHBondContact NH2-CD2 3.36Å; R264-H269 PolarHBondContact NH2-NE2 3.45Å; R264-H269 VanDerWaalsContact NH2-NE2 3.1Å
265T75.4Confident80.6Confident71 Ų7195.5 Ų95.544%0.43649%0.494SS..  trans-74.8143.9178.458.20000113.1Y263 K267 T268 H269Y263-T265 PolarHBondContact O-N 3.32Å; T265-K267 PolarHBondContact O-N 3.33Å; T265-K267 VanDerWaalsContact O-N 3.1Å; T265-T268 PolarHBondContact O-N 3.39Å; T265-T268 VanDerWaalsContact O-N 3.08Å; T265-T268 PolarHBondContact O-OG1 3.48Å; T265-T268 PolarHBondContact OG1-OG1 3.09Å; T265-T268 VanDerWaalsContact OG1-OG1 3.12Å; T265-H269 PolarHBondContact O-N 3.18Å
266P74.3Confident80.5Confident122 Ų122103.6 Ų103.679%0.79252%0.524SS*.THydrogen-bonded Turntrans-67.9-11.4-179.328.6-36.5000113.9
267K71Confident80.4Confident208 Ų208106.8 Ų106.890%0.90453%0.533SS*.THydrogen-bonded Turntrans-77.2-21.9174-64.6-175.9179.1-179.60113.1T265T265-K267 PolarHBondContact O-N 3.33Å; T265-K267 VanDerWaalsContact O-N 3.1Å
268T78.3Confident80.4Confident96 Ų96103.1 Ų103.159%0.58952%0.522SS*.THydrogen-bonded Turntrans-109.8-22.7-173.858.60000113.4T265T265-T268 PolarHBondContact O-N 3.39Å; T265-T268 VanDerWaalsContact O-N 3.08Å; T265-T268 PolarHBondContact O-OG1 3.48Å; T265-T268 PolarHBondContact OG1-OG1 3.09Å; T265-T268 VanDerWaalsContact OG1-OG1 3.12Å
269H79.1Confident80.4Confident88 Ų88105.2 Ų105.241%0.40753%0.525SS..  trans-142137.6-174.3-6986.3000112.1R264 T265R264-H269 HydrophobicContact CG-CB 3.59Å; R264-H269 PolarHBondContact NE-CD2 3.43Å; R264-H269 PolarHBondContact NE-NE2 2.96Å; R264-H269 PolarHBondContact NH2-CD2 3.36Å; R264-H269 PolarHBondContact NH2-NE2 3.45Å; R264-H269 VanDerWaalsContact NH2-NE2 3.1Å; T265-H269 PolarHBondContact O-N 3.18Å
270T81Confident80.5Confident137 Ų137109.6 Ų109.684%0.8455%0.548SS*.PPolyproline II helixtrans-90.5142.8170.752.80000110.9P272T270-P272 WeakPolarHBondContact O-CD 3.44Å
271M82.3Confident80.1Confident108 Ų108105.8 Ų105.853%0.53253%0.534SS..PPolyproline II helixtrans-82.9122.2-178.3-173.8-172.7-178.400111.1V275 R276 L280M271-V275 HydrophobicContact CE-CB 4.27Å; M271-V275 HydrophobicContact CE-CG1 3.84Å; M271-R276 HydrophobicContact CE-CB 3.84Å; M271-R276 HydrophobicContact CE-CG 4.48Å; M271-R276 HydrophobicContact SD-CB 4.48Å; M271-L280 HydrophobicContact CE-CD1 3.86Å
272P85.8Confident80.1Confident55 Ų55107.4 Ų107.436%0.35754%0.54SS..PPolyproline II helixtrans-67.1144.2178.1-19.331.7000112.9T270 W274 V275 R276T270-P272 WeakPolarHBondContact O-CD 3.44Å; P272-W274 VanDerWaalsContact C-N 3.3Å; P272-W274 HydrophobicContact CB-CG 4.44Å; P272-W274 PolarHBondContact O-N 2.94Å; P272-V275 HydrophobicContact CB-CG2 4.01Å; P272-V275 HydrophobicContact CG-CG2 4.01Å; P272-V275 PolarHBondContact O-N 3.45Å; P272-R276 PolarHBondContact O-N 2.99Å
273C80.8Confident80.3Confident112 Ų112106.7 Ų106.776%0.75754%0.538SS*.Hα-helixtrans-63.2-32.7-177.9-70.90000113.5R276 H277C273-R276 WeakPolarHBondContact O-CB 3.17Å; C273-R276 PolarHBondContact O-N 3.41Å; C273-H277 PolarHBondContact O-N 3.48Å
274W85.9Confident80.6Confident167 Ų167102.4 Ų102.463%0.63353%0.526SS*.Hα-helixtrans-68.2-39177.868.9-98.8000112.2P272 R276 H277 V278 F279P272-W274 VanDerWaalsContact C-N 3.3Å; P272-W274 HydrophobicContact CB-CG 4.44Å; P272-W274 PolarHBondContact O-N 2.94Å; W274-R276 PolarHBondContact O-N 3.08Å; W274-H277 PolarHBondContact O-N 3.33Å; W274-H277 VanDerWaalsContact O-N 3.08Å; W274-V278 PolarHBondContact O-N 3.24Å; W274-F279 HydrophobicContact CZ3-CE2 4.39Å
275V86.5Confident80.5Confident31 Ų31104.5 Ų104.519%0.18854%0.538CS..Hα-helixtrans-58.5-41.9175.8178.20000109.9M271 P272 H277 V278 F279M271-V275 HydrophobicContact CE-CB 4.27Å; M271-V275 HydrophobicContact CE-CG1 3.84Å; P272-V275 HydrophobicContact CB-CG2 4.01Å; P272-V275 HydrophobicContact CG-CG2 4.01Å; P272-V275 PolarHBondContact O-N 3.45Å; V275-H277 VanDerWaalsContact C-N 3.32Å; V275-H277 PolarHBondContact O-N 3.38Å; V275-V278 PolarHBondContact O-N 3.24Å; V275-F279 HydrophobicContact CG1-CB 4.46Å; V275-F279 HydrophobicContact CG1-CD2 3.87Å; V275-F279 HydrophobicContact CG1-CG 4.47Å; V275-F279 WeakPolarHBondContact O-CB 3.37Å; V275-F279 PolarHBondContact O-N 2.93Å
276R79.8Confident81Confident175 Ų175105.9 Ų105.966%0.6655%0.546SS*.Hα-helixtrans-62.4-36.4177.5-174.7175.3179.8170-1.6112.6M271 P272 C273 W274 L280M271-R276 HydrophobicContact CE-CB 3.84Å; M271-R276 HydrophobicContact CE-CG 4.48Å; M271-R276 HydrophobicContact SD-CB 4.48Å; P272-R276 PolarHBondContact O-N 2.99Å; C273-R276 WeakPolarHBondContact O-CB 3.17Å; C273-R276 PolarHBondContact O-N 3.41Å; W274-R276 PolarHBondContact O-N 3.08Å; R276-L280 HydrophobicContact CG-CD1 4.33Å; R276-L280 WeakPolarHBondContact O-CB 3.26Å; R276-L280 PolarHBondContact O-N 3.31Å
277H81.6Confident81.4Confident148 Ų148104.9 Ų104.969%0.68553%0.532SS*.Hα-helixtrans-75.9-43.7178.5-162.880.5000112C273 W274 V275 G281 L282C273-H277 PolarHBondContact O-N 3.48Å; W274-H277 PolarHBondContact O-N 3.33Å; W274-H277 VanDerWaalsContact O-N 3.08Å; V275-H277 VanDerWaalsContact C-N 3.32Å; V275-H277 PolarHBondContact O-N 3.38Å; H277-G281 CarbonylContact O-C 3.56Å; H277-G281 WeakPolarHBondContact O-CA 3.36Å; H277-G281 PolarHBondContact O-N 3.39Å; H277-G281 VanDerWaalsContact O-N 3.14Å; H277-L282 PolarHBondContact O-N 3.3Å; H277-L282 VanDerWaalsContact O-N 3.14Å
278V85Confident81.8Confident56 Ų56104 Ų10434%0.33953%0.529SS..Iπ-helixtrans-74.2-57.3-177.21780000111.9W274 V275 L282 L283W274-V278 PolarHBondContact O-N 3.24Å; V275-V278 PolarHBondContact O-N 3.24Å; V278-L282 WeakPolarHBondContact O-CB 3.15Å; V278-L282 PolarHBondContact O-N 3.01Å; V278-L283 PolarHBondContact O-N 2.92Å
279F82.3Confident81.8Confident113 Ų113105.2 Ų105.250%0.49653%0.529SS..Iπ-helixtrans-80.3-27.9-171.9-74.9-89.8000114.4W274 V275 L283 P284W274-F279 HydrophobicContact CZ3-CE2 4.39Å; V275-F279 HydrophobicContact CG1-CB 4.46Å; V275-F279 HydrophobicContact CG1-CD2 3.87Å; V275-F279 HydrophobicContact CG1-CG 4.47Å; V275-F279 WeakPolarHBondContact O-CB 3.37Å; V275-F279 PolarHBondContact O-N 2.93Å; F279-L283 HydrophobicContact CD1-CD1 3.51Å; F279-L283 HydrophobicContact CE1-CD1 3.77Å; F279-L283 HydrophobicContact CG-CD1 4.09Å; F279-P284 WeakPolarHBondContact O-CD 3.45Å; F279-P284 WeakPolarHBondContact O-CG 3.29Å
280L79.1Confident81.1Confident118 Ų118107.3 Ų107.362%0.61855%0.549SS*.Iπ-helixtrans-106-12.9178.2-60.6172.2000113.8M271 R276M271-L280 HydrophobicContact CE-CD1 3.86Å; R276-L280 HydrophobicContact CG-CD1 4.33Å; R276-L280 WeakPolarHBondContact O-CB 3.26Å; R276-L280 PolarHBondContact O-N 3.31Å
281G76.3Confident79.9Confident26 Ų26110 Ų11027%0.26854%0.543SS..Iπ-helixtrans-108.9-45.3-177.200000114.5H277 K285H277-G281 CarbonylContact O-C 3.56Å; H277-G281 WeakPolarHBondContact O-CA 3.36Å; H277-G281 PolarHBondContact O-N 3.39Å; H277-G281 VanDerWaalsContact O-N 3.14Å; G281-K285 VanDerWaalsContact O-CD 3.31Å; G281-K285 WeakPolarHBondContact O-CD 3.48Å; G281-K285 VanDerWaalsContact O-CE 3.28Å; G281-K285 WeakPolarHBondContact O-CE 3.45Å
282L81.1Confident78.8Confident103 Ų103110.2 Ų110.254%0.53955%0.552SS.*Iπ-helixtrans-95-56.4-174.8-173.468.1000112.1H277 V278 K285 V286H277-L282 PolarHBondContact O-N 3.3Å; H277-L282 VanDerWaalsContact O-N 3.14Å; V278-L282 WeakPolarHBondContact O-CB 3.15Å; V278-L282 PolarHBondContact O-N 3.01Å; L282-K285 WeakPolarHBondContact O-CB 3.31Å; L282-K285 PolarHBondContact O-N 3.42Å; L282-K285 VanDerWaalsContact O-N 3.15Å; L282-V286 PolarHBondContact O-N 3.48Å
283L83.1Confident76.7Confident57 Ų57116.8 Ų116.830%0.29858%0.578SS.*Hα-helixtrans-55.2-45.8-174.4-94.1163.6000114.8V278 F279 K285 V286 M287V278-L283 PolarHBondContact O-N 2.92Å; F279-L283 HydrophobicContact CD1-CD1 3.51Å; F279-L283 HydrophobicContact CE1-CD1 3.77Å; F279-L283 HydrophobicContact CG-CD1 4.09Å; L283-K285 VanDerWaalsContact C-N 3.26Å; L283-K285 PolarHBondContact O-N 3.46Å; L283-V286 PolarHBondContact O-N 2.87Å; L283-V286 VanDerWaalsContact O-N 3.13Å; L283-M287 HydrophobicContact CD2-CE 4.24Å; L283-M287 HydrophobicContact CD2-SD 4.3Å; L283-M287 PolarHBondContact O-N 3.01Å
284P82.3Confident74.9Confident37 Ų37121.7 Ų121.724%0.2458%0.581CS.*Hα-helixtrans-63.7-30.9-179.6-23.835.4000113.2F279 F288 M289F279-P284 WeakPolarHBondContact O-CD 3.45Å; F279-P284 WeakPolarHBondContact O-CG 3.29Å; P284-F288 PolarHBondContact O-N 3.17Å; P284-M289 HydrophobicContact CB-CB 4.39Å; P284-M289 PolarHBondContact O-N 3.23Å
285K79.5Confident72.6Confident167 Ų167121.2 Ų121.273%0.72659%0.591SS**Hα-helixtrans-72.6-32.1176.5-62.5-179.7-176.9175.50112.6G281 L282 L283G281-K285 VanDerWaalsContact O-CD 3.31Å; G281-K285 WeakPolarHBondContact O-CD 3.48Å; G281-K285 VanDerWaalsContact O-CE 3.28Å; G281-K285 WeakPolarHBondContact O-CE 3.45Å; L282-K285 WeakPolarHBondContact O-CB 3.31Å; L282-K285 PolarHBondContact O-N 3.42Å; L282-K285 VanDerWaalsContact O-N 3.15Å; L283-K285 VanDerWaalsContact C-N 3.26Å; L283-K285 PolarHBondContact O-N 3.46Å
286V86.1Confident70.3Confident100 Ų100125.2 Ų125.261%0.60662%0.618SS**Hα-helixtrans-77.6-38.3177.8176.30000111.1L282 L283 F288L282-V286 PolarHBondContact O-N 3.48Å; L283-V286 PolarHBondContact O-N 2.87Å; L283-V286 VanDerWaalsContact O-N 3.13Å; V286-F288 VanDerWaalsContact C-N 3.34Å
287M81.8Confident68.2Low100 Ų100125.2 Ų125.249%0.49363%0.625SS.*THydrogen-bonded Turntrans-90.510.9-179.5-58.8-166.1-58.900114.1L283 M289L283-M287 HydrophobicContact CD2-CE 4.24Å; L283-M287 HydrophobicContact CD2-SD 4.3Å; L283-M287 PolarHBondContact O-N 3.01Å; M287-M289 HydrophobicContact CB-CG 4.16Å; M287-M289 HydrophobicContact CE-CE 4.04Å; M287-M289 HydrophobicContact CE-SD 3.78Å; M287-M289 PolarHBondContact O-N 2.77Å
288F80.1Confident66Low190 Ų190127.7 Ų127.783%0.83363%0.634SS**THydrogen-bonded Turntrans50.528.9-176-60.1-77.9000114.9P284 V286 T290P284-F288 PolarHBondContact O-N 3.17Å; V286-F288 VanDerWaalsContact C-N 3.34Å; F288-T290 PolarHBondContact O-N 3.49Å
289M77.8Confident63.5Low121 Ų121130.3 Ų130.360%0.59665%0.65SS**PPolyproline II helixtrans-83.5116.3-179.9-72.8-174.6172.600110.9P284 M287P284-M289 HydrophobicContact CB-CB 4.39Å; P284-M289 PolarHBondContact O-N 3.23Å; M287-M289 HydrophobicContact CB-CG 4.16Å; M287-M289 HydrophobicContact CE-CE 4.04Å; M287-M289 HydrophobicContact CE-SD 3.78Å; M287-M289 PolarHBondContact O-N 2.77Å
290T64.3Low61.2Low133 Ų133131.3 Ų131.382%0.81667%0.665SS**PPolyproline II helixtrans-69.9132.2170.2-56.40000109.9F288F288-T290 PolarHBondContact O-N 3.49Å
291R56.6Low59.1Low194 Ų194131.9 Ų131.973%0.73267%0.674SS**PPolyproline II helixtrans-67.2126.2176.5-175.5-179.7-177.7-166.2-1.7109.4E293R291-E293 PolarHBondContact O-N 2.96Å
292P58.4Low57Low111 Ų111135.2 Ų135.272%0.72170%0.699SS**PPolyproline II helixtrans-57.8131.3172-2030000110R294P292-R294 PolarHBondContact O-N 3.08Å
293E41.8Very low54.6Low193 Ų193133.6 Ų133.690%0.90271%0.707SS**PPolyproline II helixtrans-62.9136.7168.7-75.4-169.2127.600109.1R291R291-E293 PolarHBondContact O-N 2.96Å
294R43.3Very low52Low215 Ų215136.9 Ų136.981%0.81174%0.735SS**PPolyproline II helixtrans-83.1125.5169.1-72.8179.6173.1177.5-6.8107P292P292-R294 PolarHBondContact O-N 3.08Å
295D37.3Very low49.5Very low157 Ų157141.6 Ų141.684%0.8476%0.762SS**PPolyproline II helixtrans-49.2131.3165.1-75.2-45.1000109.3E297D295-E297 PolarHBondContact O-N 3.5Å; D295-E297 VanDerWaalsContact O-N 3.12Å
296P37.8Very low47Very low116 Ų116142.2 Ų142.275%0.75377%0.768SS**PPolyproline II helixtrans-65.9116.7-179.825.2-32.5000109.8K298P296-K298 PolarHBondContact O-N 2.89Å; P296-K298 VanDerWaalsContact O-N 3.12Å
297E37.5Very low44.2Very low175 Ų175143.3 Ų143.382%0.81878%0.775SS**  trans-55.5115.3172.7-174172.2-17400109.3D295 V299D295-E297 PolarHBondContact O-N 3.5Å; D295-E297 VanDerWaalsContact O-N 3.12Å; E297-V299 VanDerWaalsContact C-N 3.3Å; E297-V299 PolarHBondContact O-N 3.26Å
298K33.9Very low41.7Very low199 Ų199145.8 Ų145.887%0.86579%0.788SS**  trans-70.888.7177.2-71.7-175.1179.6179.80109.2P296 T300P296-K298 PolarHBondContact O-N 2.89Å; P296-K298 VanDerWaalsContact O-N 3.12Å; K298-T300 PolarHBondContact O-N 3.43Å
299V33.9Very low39.2Very low112 Ų112144.3 Ų144.368%0.67978%0.784SS**  trans-66.999.7170.1-178.90000108.6E297 V301E297-V299 VanDerWaalsContact C-N 3.3Å; E297-V299 PolarHBondContact O-N 3.26Å; V299-V301 HydrophobicContact CG1-CG2 4Å; V299-V301 PolarHBondContact O-N 3.04Å
300T32.7Very low36.9Very low133 Ų133144 Ų14482%0.81679%0.791SS**  trans-70.796.4168.4-52.80000108.6K298 A302K298-T300 PolarHBondContact O-N 3.43Å; T300-A302 PolarHBondContact O-N 3.38Å
301V35.5Very low35.2Very low131 Ų131149.4 Ų149.479%0.79480%0.797SS**  trans-73.4113.8177.1178.10000109.8V299V299-V301 HydrophobicContact CG1-CG2 4Å; V299-V301 PolarHBondContact O-N 3.04Å
302A32.5Very low33.8Very low96 Ų96146.6 Ų146.679%0.79380%0.801SS**  trans-134.891.5167.200000110.6T300T300-A302 PolarHBondContact O-N 3.38Å
303G30.8Very low32.3Very low69 Ų69147.3 Ų147.371%0.71181%0.807SS**SBendtrans66.378.8149.500000119.7
304S27.9Very low31.6Very low126 Ų126142.4 Ų142.488%0.88180%0.8SS**  179.7146.3124.236.50000110.8
305V30.4Very low30.9Very low136 Ų136138.7 Ų138.782%0.82480%0.801SS**  trans-100.9110.8-176.6175.70000109.7
306E27.1Very low30.4Very low179 Ų179140 Ų14084%0.83680%0.801SS**  trans-132.3126.4154.6-80.5-160.815000110.6I308E306-I308 PolarHBondContact O-N 3.32Å
307T27.6Very low29.8Very low124 Ų124140 Ų14076%0.76180%0.804SS**  trans-87.988.9-170.6-47.40000111.4H309T307-H309 PolarHBondContact O-N 3.33Å
308I28.1Very low29.3Very low151 Ų151137.2 Ų137.277%0.77480%0.804SS**  trans-85.9109.3172.3-60.4179.2000110.1E306E306-I308 PolarHBondContact O-N 3.32Å
309H28.2Very low28.8Very low159 Ų159131.3 Ų131.374%0.73680%0.8SS**  trans-63.4136.6170.7-106.438.4000111.6T307 R311T307-H309 PolarHBondContact O-N 3.33Å; H309-R311 PolarHBondContact O-N 3.46Å
310P29.9Very low28.3Very low115 Ų115132.4 Ų132.475%0.74781%0.807SS**  trans-69.9115.6172.828.5-32.7000110.2T312P310-T312 PolarHBondContact O-N 3.3Å
311R27.3Very low27.9Very low247 Ų247133.5 Ų133.593%0.93281%0.807SS**  trans-66.8113.5174.7-76.6-176173.7176.5-1.3110.8H309H309-R311 PolarHBondContact O-N 3.46Å
312T27.3Very low27.4Very low135 Ų135135.3 Ų135.383%0.82881%0.807SS**  trans-65.3138.4166.6-25.70000110.1P310 A314P310-T312 PolarHBondContact O-N 3.3Å; T312-A314 PolarHBondContact O-N 3.41Å
313C27.8Very low27Very low126 Ų126140.1 Ų140.185%0.85181%0.81SS**  trans-70.594.1172.5-63.40000110.4
314A27.6Very low26.7Very low90 Ų90144.4 Ų144.474%0.74481%0.811SS**  trans-79.8127.8171.500000110.6T312T312-A314 PolarHBondContact O-N 3.41Å
315V28.5Very low26.4Very low137 Ų137147.2 Ų147.283%0.8381%0.81SS**  trans-77.31231681740000108S317V315-S317 PolarHBondContact O-N 3.25Å
316H26.4Very low26Very low184 Ų184148.1 Ų148.185%0.85280%0.803SS**  trans-66.8114.7167.4-92.2-95.9000109.5
317S25.5Very low26.2Very low116 Ų116145.6 Ų145.681%0.81180%0.802SS**  trans-121.7120.8161.6-173.10000108.1V315V315-S317 PolarHBondContact O-N 3.25Å
318S25.6Very low26Very low116 Ų116147.2 Ų147.281%0.81180%0.801SS**  trans-89.7126.7179.9-56.40000109.8
319G24.6Very low25.9Very low76 Ų76144.7 Ų144.778%0.78480%0.803SS**  trans166.2104.7169.100000115.9
320T22.8Very low25.6Very low135 Ų135145.2 Ų145.283%0.82881%0.81SS**  trans-136107.3162.5-22.80000109
321L25.2Very low25.4Very low155 Ų155143.9 Ų143.981%0.81281%0.808SS**  175.8154.1114.2-106131.8000113.4
322Q25.3Very low25.3Very low170 Ų170137 Ų13779%0.79480%0.799SS**  trans-68.8155.1-164.6-58.9152.6-52.300115.9
323K23.8Very low25.2Very low197 Ų197135.5 Ų135.586%0.85779%0.793SS**  -160.6161.3123.9-111.6170-174.81790114.2
324Q22.9Very low25.1Very low158 Ų158135.7 Ų135.774%0.73879%0.79SS**  trans-61.2143.6-168.3-57.5142.8-68.300115.7
325H23.4Very low25.1Very low185 Ų185137.7 Ų137.786%0.85679%0.793SS**  176.6158.7103.9-115.4-91.6000114.3
326K20.9Very low24.9Very low156 Ų156135.8 Ų135.868%0.67879%0.786SS**  trans-104.2144.2170.9168.2174.7179.2-169.30107.9Q328K326-Q328 VanDerWaalsContact CE-OE1 3.28Å
327P30.6Very low24.8Very low125 Ų125131.9 Ų131.981%0.81278%0.779SS**  -150.9-174.482.839.9-16.9000119.1
328Q24.4Very low24.8Very low159 Ų159133.5 Ų133.574%0.74378%0.778SS**  trans-86151.7-166.5-61.4136.9-100.100115.4K326K326-Q328 VanDerWaalsContact CE-OE1 3.28Å
329A25Very low24.9Very low98 Ų98133.5 Ų133.581%0.8177%0.773SS**  trans-170.7131.8134.800000107.1
330L23Very low25.1Very low169 Ų169137.6 Ų137.689%0.88578%0.777SS**  cis95.1128.837.1-153.8132.6000113.2
331A24.7Very low25.3Very low87 Ų87141.6 Ų141.672%0.71978%0.777SS**  trans69145.5175.500000117.9
332S25.6Very low25.4Very low104 Ų104142 Ų14273%0.72778%0.775SS**  cis-168151.7-11.945.80000112.5
333S25.1Very low25.5Very low102 Ų102144.7 Ų144.771%0.71378%0.778SS**  trans4.3141.6149.4580000120.2
334V26.5Very low25.5Very low130 Ų130142.2 Ų142.279%0.78877%0.773SS**  172.114390.9151.50000105.7
335V27.4Very low25.7Very low132 Ų132143.5 Ų143.580%0.878%0.777SS**  cis-151.8163.8-2.3115.80000109.6
336S24.1Very low25.8Very low97 Ų97140.1 Ų140.168%0.67877%0.765SS**  trans-115.1175.1178.957.40000113.4
337S24.4Very low26.1Very low102 Ų102139.5 Ų139.571%0.71377%0.769SS**  trans77.5150171.778.10000115.7
338L26.4Very low25.9Very low150 Ų150139.9 Ų139.979%0.78577%0.769SS**  cis-139.1125.826.5-74146.4000110.3
339T27.5Very low26.1Very low117 Ų117140.4 Ų140.472%0.71877%0.772SS**  56.8106.289.664.10000119.2
340N28.1Very low26.1Very low162 Ų162143 Ų14387%0.86677%0.771SS**  63.4113119.6-135.812.6000121.8
341R26.3Very low26.2Very low218 Ų218139.1 Ų139.182%0.82376%0.758SS**  trans179.9151.4149.2-101.2169.1-179.6-135.56.1106.9
342Q27.4Very low26.3Very low164 Ų164142 Ų14277%0.76676%0.761SS**  cis-153.9165.510.6-138.8151.5-54.500109.7
343R27.1Very low26.4Very low226 Ų226144 Ų14485%0.85376%0.763SS**  trans-123.3163.7176.3-150.1-175.1-165-1775.1109.5
344L25.8Very low26.3Very low145 Ų145145.2 Ų145.276%0.75976%0.762SS**  trans83.6127.8170.9-62.6131.5000118
345F26.4Very low26.2Very low186 Ų186145.7 Ų145.782%0.81676%0.76SS**  -165.9133101.5-107.2-75.7000112.8
346N24.5Very low26Very low114 Ų114146.9 Ų146.961%0.6176%0.761SS**  trans33.5132.1153.3-66.51.3000122.2
347N27.5Very low26Very low142 Ų142146.7 Ų146.776%0.75976%0.759SS**  64140.668.1-58.8-12.4000112.4
348T27.3Very low25.9Very low134 Ų134149.7 Ų149.782%0.82276%0.762SS**  cis-162.1176.333.2-26.80000111.5
349E27.6Very low25.8Very low170 Ų170149.8 Ų149.879%0.79476%0.763SS**  trans-60.4161.1172.8-46.6-177.2126.500114.8
350L26.4Very low25.6Very low151 Ų151149.4 Ų149.479%0.79177%0.766SS**  -175.8147.899.2-144.875.4000112.8
351S25.1Very low25.4Very low88 Ų88145.5 Ų145.562%0.61576%0.764SS**  trans-91.5152.8165.148.20000111.7
352N25.5Very low25.3Very low147 Ų147144.6 Ų144.679%0.78677%0.766SS**  trans162.2159.7131.9-90.9-57.1000116
353L27.7Very low25Very low146 Ų146142.7 Ų142.776%0.76477%0.769SS**  trans85.587.8160-69166.5000121.6
354N23.8Very low24.8Very low129 Ų129137.9 Ų137.969%0.6977%0.765SS**  48.9127.7106.3-65-6.6000123.4
355N23.4Very low24.8Very low139 Ų139134.8 Ų134.874%0.74376%0.76SS**  trans58.6121.3130.8-59.6-19.1000121.5
356L24.7Very low24.8Very low158 Ų158132 Ų13283%0.82776%0.764SS**  -174.3136.4103.4-98.6158.4000112
357S23.1Very low24.7Very low92 Ų92129.7 Ų129.764%0.64377%0.767SS**  trans32.8154139.766.60000121.7
358E22.9Very low24.5Very low166 Ų166129.5 Ų129.578%0.77677%0.77SS**  cis-165.7155.925.5-147.4158.6-159.300111.1
359D22.9Very low24.3Very low151 Ų151130.4 Ų130.481%0.80777%0.769SS**  trans38.8152.4151.7-90.1-12.3000123.8
360S23.5Very low24Very low110 Ų110127.6 Ų127.677%0.76977%0.767SS**  cis-165.3161.2-3.147.60000110.2
361G24.8Very low23.9Very low80 Ų80126.1 Ų126.183%0.82577%0.768SS**  trans151.193.1166.500000115.5
362K23Very low23.8Very low199 Ų199131.5 Ų131.587%0.86578%0.784SS**  trans-104.3147.8-178-70171.7176.3167.70113.1
363C21.8Very low23.7Very low124 Ų124128 Ų12884%0.83878%0.781SS**  trans-174.9122.4132.4-94.10000107.4
364V24Very low23.6Very low125 Ų125132.2 Ų132.276%0.75879%0.787SS**  cis68.5123.344.8-174.50000111.1
365A25.3Very low23.6Very low80 Ų80131 Ų13166%0.66179%0.788SS**  cis-165.5171.9-8.600000111.5
366S25.4Very low23.8Very low128 Ų128131 Ų13190%0.89579%0.788SS**  trans66.1153.4163-53.50000117.6
367G23.1Very low23.9Very low65 Ų65129.4 Ų129.467%0.6779%0.789SS**  cis149.6114.9-6.700000113.4
368V22.9Very low24.2Very low138 Ų138130 Ų13084%0.83679%0.792SS**  trans85.8123.2151.2-172.70000121
369L23.6Very low24.3Very low153 Ų153132.9 Ų132.980%0.80180%0.795SS**  trans64.7115.2156.9-97.877.5000125.6
370C21.4Very low24.6Very low110 Ų110133.2 Ų133.274%0.74379%0.792SS**  53.1128.6122.3-70.90000126
371C23.2Very low24.7Very low120 Ų120137.9 Ų137.981%0.81180%0.799SS**  trans91.1144140.5-70.50000122.1
372E24.1Very low24.8Very low202 Ų202144.5 Ų144.594%0.94480%0.799SS**  trans74.8152.8174-59.8-159.711300119.8
373G23.7Very low24.9Very low72 Ų72140.7 Ų140.774%0.74280%0.797SS**  trans-87.6-165.5-16800000114.9
374R24.7Very low25.1Very low236 Ų236138.7 Ų138.789%0.89180%0.797SS**  cis-167.7156.631.4-78.5176.3170.6178.1-1.4111.7
375C25Very low25.3Very low104 Ų104142 Ų14270%0.70380%0.802SS**  trans58.6163.7141.3-68.80000120.2
376N26.5Very low25.3Very low138 Ų138145.9 Ų145.974%0.73881%0.81SS**  cis-166.3146.9-22.5-107-1.3000108.2
377C26.8Very low25.9Very low125 Ų125145.3 Ų145.385%0.84580%0.804SS**  trans-145.5104.9151.3-870000107.2
378C28.7Very low26.2Very low105 Ų105147.3 Ų147.371%0.70981%0.807SS**  74.5126.979.5-71.10000113.3
379W26.6Very low26.4Very low225 Ų225148.5 Ų148.585%0.85281%0.809SS**  cis-140.1153.9-9.3-9723.6000106.1
380Q29Very low26.6Very low158 Ų158146.7 Ų146.774%0.73881%0.809SS**  cis83.7113.410.4-159.4-178.769.700119
381K25.3Very low26.9Very low208 Ų208145.5 Ų145.590%0.90482%0.815SS**  trans-142.7140.7142.7-149.6169.1-169.4176.20111.1
382R27.2Very low27Very low219 Ų219143.8 Ų143.883%0.82682%0.818SS**  trans-124.1151.8-161.3-167.2-176.5-165.6179.24.3111.1
383S25.4Very low27.1Very low120 Ų120137.7 Ų137.784%0.83981%0.809SS**  trans-58.8142.8172.6-43.10000112.8
384G25.6Very low27.3Very low81 Ų81140.4 Ų140.484%0.83582%0.817SS**  trans-111.2156.9163.200000110.9
385K26.9Very low27.5Very low196 Ų196133.3 Ų133.385%0.85282%0.817SS**  trans-135.1170.9178.7-151.4-177.7-172.8-175.80108.3
386L26.4Very low27.6Very low161 Ų161131.4 Ų131.484%0.84382%0.816SS**  trans79.9154.1180-63.7109.5000116.1
387P38.4Very low27.8Very low116 Ų116133.5 Ų133.575%0.75383%0.826SS**  cis-131-171.6-3134.2-15.5000112.8
388S29.1Very low27.8Very low106 Ų106131.1 Ų131.174%0.74182%0.822SS**  trans-69.9141.8173.847.90000114.1
389D26.2Very low28Very low163 Ų163131.4 Ų131.487%0.87283%0.826SS**  trans-161.5170.3133.7-115.2-31.3000114
390S28.5Very low28.1Very low115 Ų115128.9 Ų128.980%0.80483%0.828SS**  trans-71.1162.4-156.751.20000121.6
391G27.2Very low28Very low85 Ų85124.5 Ų124.588%0.87683%0.825SS**  trans99.1141.1162.700000115.6
392G26.8Very low28.3Very low85 Ų85119.3 Ų119.388%0.87682%0.821SS**  cis149133.2-3.100000111.1
393G25.7Very low28.4Very low73 Ų73116.7 Ų116.775%0.75382%0.822SS**  trans116.9109.2161.500000119.9
394S28.4Very low28.6Very low129 Ų129117.3 Ų117.390%0.90282%0.821SS**  trans68.8135.5132.965.10000125
395G27.7Very low28.6Very low87 Ų87117.2 Ų117.290%0.89782%0.821SS**  trans93.2131.1148.800000116.9
396G27.9Very low28.7Very low65 Ų65113.1 Ų113.167%0.6782%0.817SS**  cis158.3142-6.500000112.6
397L30.4Very low28.7Very low182 Ų182112.2 Ų112.295%0.95382%0.818SS**  trans66.4143.2176.9-66.973.8000115.1
398G26.9Very low28.2Very low75 Ų75110.5 Ų110.577%0.77382%0.821SS**  cis105.4144.517.600000110.4
399S32.2Very low28Very low111 Ų111112.7 Ų112.778%0.77683%0.83SS**  cis-170-171.8-1.5-169.30000109
400L29.7Very low27.9Very low171 Ų171108.2 Ų108.290%0.89582%0.823SS**  trans77.3140.6168.1-54.7151.2000116.1
401G27.4Very low27.8Very low67 Ų67108.7 Ų108.769%0.69182%0.82SS**  cis139.41051.800000109.6
402A29.6Very low27.7Very low98 Ų98116.5 Ų116.581%0.8182%0.823SS**  98.1151.483.100000113.7
403L30.2Very low27.6Very low164 Ų164121.4 Ų121.486%0.85982%0.823SS**  trans91.8132.7177.7-56.3173.1000116.8
404T28.7Very low27.3Very low133 Ų133126.2 Ų126.282%0.81683%0.826SS**  cis177.9142.3-17.120.70000106.2
405G27Very low27.2Very low80 Ų80124.4 Ų124.483%0.82581%0.814SS**  trans163.2120.3168.500000116.6
406S28.5Very low26.9Very low110 Ų110128.1 Ų128.177%0.76981%0.807SS**  trans-67165.1172.650.80000113.5
407T27Very low26.6Very low142 Ų142130.2 Ų130.287%0.87181%0.811SS**  cis-170151.24.410.50000107.7
408G26.7Very low26.2Very low79 Ų79126.8 Ų126.881%0.81480%0.802SS**  trans166.6110.2167.500000117.1
409V25.1Very low26.1Very low152 Ų152128.2 Ų128.292%0.92180%0.8SS**  trans-48.7138.8176.6175.70000115
410G25.4Very low25.8Very low70 Ų70128 Ų12872%0.72280%0.798SS**  trans-177.346.117700000120.7
411V25Very low25.6Very low125 Ų125129.5 Ų129.576%0.75880%0.801SS**  trans37.6119.4152.5-176.70000121.6
412R25.4Very low25.5Very low249 Ų249131.3 Ų131.394%0.9480%0.803SS**  trans68.4131.9156.6-80.5179.8171.4168.3-1.6119.2
413Q23.9Very low25.4Very low187 Ų187134.9 Ų134.987%0.87481%0.807SS**  trans-132.3143.2-175.7179.3167.4-6.800109.4
414E21.2Very low25.3Very low174 Ų174135 Ų13581%0.81381%0.809SS**  trans-86.3146.2168-73.5-172.7134.400111.6
415S24.7Very low25.2Very low92 Ų92132.7 Ų132.764%0.64381%0.812SS**  trans76.1145.8140.676.20000123.4
416H21.9Very low25.1Very low164 Ų164132.5 Ų132.576%0.75981%0.81SS**  trans88.2116156-65.9-62.9000123.1
417C21.3Very low25.3Very low110 Ų110134.8 Ų134.874%0.74381%0.811SS**  trans41.4130.8131.7-53.30000119
418S22.5Very low25.4Very low109 Ų109137.1 Ų137.176%0.76282%0.815SS**  cis-155.5-165.828.2-43.10000109.9
419S24.1Very low25.5Very low105 Ų105137 Ų13773%0.73480%0.802SS**  cis-163.61573.720.20000110.8
420S26.5Very low25.9Very low107 Ų107138.9 Ų138.975%0.74880%0.798SS**  trans35.6113153620000121.2
421E25.3Very low26.4Very low203 Ų203142.9 Ų142.995%0.94980%0.802SS**  -158161.7121.6-114.3170.4-171.300111.2
422S25.9Very low27.2Very low105 Ų105142.6 Ų142.673%0.73480%0.802SS**  trans-87.7144.8-161.9550000115.3
423L26.5Very low28.5Very low172 Ų172135.9 Ų135.990%0.90179%0.785SS**  trans-168.5139.9135.8-105.8154.9000111.2
424D28.4Very low30.2Very low168 Ų168129.4 Ų129.490%0.89876%0.76SS**  trans-64.2144174.7-76.5-63.7000112.5
425G26.2Very low32.2Very low84 Ų84126.1 Ų126.187%0.86675%0.754SS**  trans167.4104.7169.800000113
426G26.1Very low33.9Very low76 Ų76128.7 Ų128.778%0.78476%0.756SS**  trans171.55.6179.400000118.5M428G426-M428 PolarHBondContact O-N 2.92Å
427I31.7Very low35.6Very low157 Ų157124 Ų12481%0.80574%0.739SS**  trans-6897.6166-59.8174.3000107.2S429I427-S429 PolarHBondContact O-N 2.87Å
428M29.3Very low37.5Very low191 Ų191126.6 Ų126.694%0.94173%0.733SS**  trans-8369.5166.8-151178.2-166.300109.7G426 F430G426-M428 PolarHBondContact O-N 2.92Å; M428-F430 PolarHBondContact O-N 3.34Å
429S29.7Very low39.6Very low78 Ų78128.2 Ų128.255%0.54573%0.728SS.*  trans-64.5121.516847.10000109.9I427I427-S429 PolarHBondContact O-N 2.87Å
430F32.3Very low41.2Very low191 Ų191125.5 Ų125.584%0.83871%0.712SS**  trans30.5101.3143.5-60-83.7000117.4M428M428-F430 PolarHBondContact O-N 3.34Å
431L35.7Very low43.1Very low154 Ų154125 Ų12581%0.80670%0.7SS**  trans-62.2136.8133.9-79.2162.9000107.6L433L431-L433 PolarHBondContact O-N 3Å; L431-L433 VanDerWaalsContact O-N 3.07Å
432P42.3Very low45.1Very low118 Ų118120.4 Ų120.477%0.76668%0.679SS**  trans-70.9107.817629.1-32000108.4S434P432-S434 PolarHBondContact O-N 3.37Å
433L53.8Low46.9Very low108 Ų108118 Ų11857%0.56566%0.662SS**  trans-58.5133.5157.6-75.295.3000107.1L431 V437 I441L431-L433 PolarHBondContact O-N 3Å; L431-L433 VanDerWaalsContact O-N 3.07Å; L433-V437 HydrophobicContact CD2-CB 4.43Å; L433-V437 HydrophobicContact CD2-CG1 3.79Å; L433-I441 HydrophobicContact CD2-CD1 4.09Å
434S59Low48.8Very low51 Ų51114.5 Ų114.536%0.35765%0.647SS.*  trans-57.3146.2174.261.70000109.4P432 E436 V437 R438P432-S434 PolarHBondContact O-N 3.37Å; S434-E436 PolarHBondContact O-N 3.35Å; S434-E436 VanDerWaalsContact O-N 3.1Å; S434-V437 PolarHBondContact O-N 2.95Å; S434-V437 WeakPolarHBondContact OG-CG2 3.45Å; S434-R438 PolarHBondContact O-N 3.17Å
435P62.3Low50.2Low106 Ų106113 Ų11369%0.68863%0.632SS**Hα-helixtrans-54-36.7-17518.8-31.5000112.3V437 R438 E439P435-V437 PolarHBondContact O-N 3.3Å; P435-R438 PolarHBondContact O-N 3.4Å; P435-E439 PolarHBondContact O-N 3.04Å
436E60.5Low52.5Low146 Ų146116.4 Ų116.468%0.68262%0.62SS**Hα-helixtrans-57.1-41.8176-59.6158.2161.800113.3S434 A440S434-E436 PolarHBondContact O-N 3.35Å; S434-E436 VanDerWaalsContact O-N 3.1Å; E436-A440 WeakPolarHBondContact O-CB 3.35Å; E436-A440 PolarHBondContact O-N 3.27Å
437V58.7Low54.3Low66 Ų66117.1 Ų117.140%0.461%0.605SS.*Hα-helixtrans-75.1-31.7-179.5-1800000111L433 S434 P435 A440 I441L433-V437 HydrophobicContact CD2-CB 4.43Å; L433-V437 HydrophobicContact CD2-CG1 3.79Å; S434-V437 PolarHBondContact O-N 2.95Å; S434-V437 WeakPolarHBondContact OG-CG2 3.45Å; P435-V437 PolarHBondContact O-N 3.3Å; V437-A440 PolarHBondContact O-N 3.43Å; V437-I441 HydrophobicContact CG1-CD1 4.1Å; V437-I441 WeakPolarHBondContact O-CD1 3.4Å; V437-I441 VanDerWaalsContact O-CG1 3.28Å; V437-I441 WeakPolarHBondContact O-CG1 3.3Å; V437-I441 PolarHBondContact O-N 3.12Å
438R60Low55.4Low163 Ų163112.4 Ų112.462%0.61559%0.589SS**Hα-helixtrans-68.8-42.8174.8-170.4177.1176178.32.2111.5S434 P435 A440 I441 E442S434-R438 PolarHBondContact O-N 3.17Å; P435-R438 PolarHBondContact O-N 3.4Å; R438-A440 VanDerWaalsContact C-N 3.35Å; R438-I441 PolarHBondContact O-N 3.12Å; R438-E442 IonicContact CZ-OE1 3.82Å; R438-E442 IonicContact NE-OE1 3.16Å; R438-E442 PolarHBondContact NE-OE1 3.04Å; R438-E442 VanDerWaalsContact NE-OE1 3.16Å; R438-E442 IonicContact NH2-OE1 3.61Å; R438-E442 PolarHBondContact O-N 3.3Å
439E66.3Low57.2Low144 Ų144108.5 Ų108.567%0.67357%0.569SS**Hα-helixtrans-65.7-36.2175.3-168170.7-166.500111.9P435 S443P435-E439 PolarHBondContact O-N 3.04Å; E439-S443 VanDerWaalsContact O-CB 3.3Å; E439-S443 WeakPolarHBondContact O-CB 3.37Å; E439-S443 PolarHBondContact O-N 3.5Å; E439-S443 PolarHBondContact O-OG 2.89Å
440A57.9Low58.9Low47 Ų47108.1 Ų108.139%0.38856%0.561SS.*Hα-helixtrans-62.9-40.6170.500000112.8E436 V437 R438 S443 V444E436-A440 WeakPolarHBondContact O-CB 3.35Å; E436-A440 PolarHBondContact O-N 3.27Å; V437-A440 PolarHBondContact O-N 3.43Å; R438-A440 VanDerWaalsContact C-N 3.35Å; A440-S443 WeakPolarHBondContact CA-OG 3.44Å; A440-S443 PolarHBondContact O-OG 2.72Å; A440-S443 VanDerWaalsContact O-OG 3.06Å; A440-V444 WeakPolarHBondContact O-CB 3.48Å; A440-V444 VanDerWaalsContact O-CG2 3.25Å; A440-V444 WeakPolarHBondContact O-CG2 3.44Å; A440-V444 PolarHBondContact O-N 2.71Å
441I66.5Low59.9Low96 Ų96104.6 Ų104.649%0.49255%0.549SS..Hα-helixtrans-69.6-43177.4-69.8164.6000111.2L433 V437 R438 K445L433-I441 HydrophobicContact CD2-CD1 4.09Å; V437-I441 HydrophobicContact CG1-CD1 4.1Å; V437-I441 WeakPolarHBondContact O-CD1 3.4Å; V437-I441 VanDerWaalsContact O-CG1 3.28Å; V437-I441 WeakPolarHBondContact O-CG1 3.3Å; V437-I441 PolarHBondContact O-N 3.12Å; R438-I441 PolarHBondContact O-N 3.12Å; I441-K445 VanDerWaalsContact O-CB 3.29Å; I441-K445 WeakPolarHBondContact O-CB 3.27Å; I441-K445 PolarHBondContact O-N 2.96Å
442E67.4Low61Low108 Ų108104.9 Ų104.951%0.50554%0.539SS..Hα-helixtrans-69.1-37.1179.3-73178.6-166.600111.8R438 K445 Y446R438-E442 IonicContact CZ-OE1 3.82Å; R438-E442 IonicContact NE-OE1 3.16Å; R438-E442 PolarHBondContact NE-OE1 3.04Å; R438-E442 VanDerWaalsContact NE-OE1 3.16Å; R438-E442 IonicContact NH2-OE1 3.61Å; R438-E442 PolarHBondContact O-N 3.3Å; E442-K445 PolarHBondContact O-N 2.99Å; E442-Y446 WeakPolarHBondContact O-CB 3.23Å; E442-Y446 PolarHBondContact O-N 3.18Å
443S64.9Low61.8Low54 Ų54103.9 Ų103.938%0.37853%0.527SS..Hα-helixtrans-68.9-41.9173.456.40000113E439 A440 K445 Y446 I447E439-S443 VanDerWaalsContact O-CB 3.3Å; E439-S443 WeakPolarHBondContact O-CB 3.37Å; E439-S443 PolarHBondContact O-N 3.5Å; E439-S443 PolarHBondContact O-OG 2.89Å; A440-S443 WeakPolarHBondContact CA-OG 3.44Å; A440-S443 PolarHBondContact O-OG 2.72Å; A440-S443 VanDerWaalsContact O-OG 3.06Å; S443-K445 VanDerWaalsContact C-N 3.33Å; S443-K445 PolarHBondContact O-N 3.18Å; S443-Y446 PolarHBondContact O-N 3.1Å; S443-I447 WeakPolarHBondContact O-CB 3.37Å; S443-I447 WeakPolarHBondContact O-CD1 3.4Å; S443-I447 WeakPolarHBondContact O-CG1 3.45Å; S443-I447 PolarHBondContact O-N 3.15Å
444V66.6Low61.7Low98 Ų98104.2 Ų104.259%0.59453%0.525SS*.Hα-helixtrans-62.9-40173168.80000111.3A440 I447 A448A440-V444 WeakPolarHBondContact O-CB 3.48Å; A440-V444 VanDerWaalsContact O-CG2 3.25Å; A440-V444 WeakPolarHBondContact O-CG2 3.44Å; A440-V444 PolarHBondContact O-N 2.71Å; V444-I447 PolarHBondContact O-N 3.22Å; V444-A448 WeakPolarHBondContact O-CB 3.38Å; V444-A448 PolarHBondContact O-N 3.02Å
445K57.9Low61.4Low136 Ų136106.2 Ų106.259%0.59153%0.532SS*.Hα-helixtrans-63.5-47.6175.3-171.6-179176.8-171.40111.4I441 E442 S443 I447 A448 E449I441-K445 VanDerWaalsContact O-CB 3.29Å; I441-K445 WeakPolarHBondContact O-CB 3.27Å; I441-K445 PolarHBondContact O-N 2.96Å; E442-K445 PolarHBondContact O-N 2.99Å; S443-K445 VanDerWaalsContact C-N 3.33Å; S443-K445 PolarHBondContact O-N 3.18Å; K445-I447 PolarHBondContact O-N 3.1Å; K445-A448 PolarHBondContact O-N 3.08Å; K445-E449 VanDerWaalsContact O-CB 3.3Å; K445-E449 WeakPolarHBondContact O-CB 3.45Å; K445-E449 PolarHBondContact O-N 3.1Å
446Y72.8Confident61Low157 Ų157104.5 Ų104.562%0.61652%0.515SS*.Hα-helixtrans-60.5-42.1176.3179.8-99.8000112.5E442 S443 E449 N450E442-Y446 WeakPolarHBondContact O-CB 3.23Å; E442-Y446 PolarHBondContact O-N 3.18Å; S443-Y446 PolarHBondContact O-N 3.1Å; Y446-E449 PolarHBondContact O-N 3.4Å; Y446-N450 WeakPolarHBondContact O-CB 3.32Å; Y446-N450 PolarHBondContact O-N 3.03Å
447I64.1Low60.7Low91 Ų91100.7 Ų100.747%0.46751%0.508SS..Hα-helixtrans-65.1-42176.7-72.7165.8000111.1S443 V444 K445 M451S443-I447 WeakPolarHBondContact O-CB 3.37Å; S443-I447 WeakPolarHBondContact O-CD1 3.4Å; S443-I447 WeakPolarHBondContact O-CG1 3.45Å; S443-I447 PolarHBondContact O-N 3.15Å; V444-I447 PolarHBondContact O-N 3.22Å; K445-I447 PolarHBondContact O-N 3.1Å; I447-M451 HydrophobicContact CG2-CE 3.44Å; I447-M451 VanDerWaalsContact CG2-CE 3.44Å; I447-M451 WeakPolarHBondContact O-CB 3.36Å; I447-M451 WeakPolarHBondContact O-CG 3.19Å; I447-M451 PolarHBondContact O-N 3.01Å
448A54.4Low60.3Low57 Ų57104.3 Ų104.347%0.47152%0.518SS..Hα-helixtrans-65.1-43.1176.200000112.1V444 K445 M451 R452V444-A448 WeakPolarHBondContact O-CB 3.38Å; V444-A448 PolarHBondContact O-N 3.02Å; K445-A448 PolarHBondContact O-N 3.08Å; A448-M451 PolarHBondContact O-N 3.48Å; A448-R452 WeakPolarHBondContact O-CB 3.3Å; A448-R452 PolarHBondContact O-N 3.48Å
449E68.6Low59.8Low109 Ų109100.6 Ų100.651%0.50951%0.508SS..Hα-helixtrans-70.2-40.2-179-162151.8-151.600111.5K445 Y446 R452 L453K445-E449 VanDerWaalsContact O-CB 3.3Å; K445-E449 WeakPolarHBondContact O-CB 3.45Å; K445-E449 PolarHBondContact O-N 3.1Å; Y446-E449 PolarHBondContact O-N 3.4Å; E449-R452 WeakPolarHBondContact O-CB 3.45Å; E449-R452 PolarHBondContact O-N 2.91Å; E449-L453 WeakPolarHBondContact O-CG 3.21Å; E449-L453 PolarHBondContact O-N 2.97Å
450N65.1Low59Low71 Ų7198.7 Ų98.738%0.3851%0.506SS..Hα-helixtrans-70-36.7174-164.621.4000112.4Y446 R452 L453 Q454Y446-N450 WeakPolarHBondContact O-CB 3.32Å; Y446-N450 PolarHBondContact O-N 3.03Å; N450-R452 VanDerWaalsContact C-N 3.33Å; N450-L453 PolarHBondContact O-N 2.87Å; N450-Q454 WeakPolarHBondContact O-CB 3.34Å; N450-Q454 VanDerWaalsContact O-CG 3.23Å; N450-Q454 WeakPolarHBondContact O-CG 3.33Å; N450-Q454 PolarHBondContact O-N 3.5Å
451M53.3Low58.1Low117 Ų117103.6 Ų103.658%0.57652%0.518SS*.Hα-helixtrans-64.6-36.4169.5-83.8-160.8-93.700112.2I447 A448 Q454 N455I447-M451 HydrophobicContact CG2-CE 3.44Å; I447-M451 VanDerWaalsContact CG2-CE 3.44Å; I447-M451 WeakPolarHBondContact O-CB 3.36Å; I447-M451 WeakPolarHBondContact O-CG 3.19Å; I447-M451 PolarHBondContact O-N 3.01Å; A448-M451 PolarHBondContact O-N 3.48Å; M451-Q454 PolarHBondContact O-N 3.5Å; M451-N455 WeakPolarHBondContact O-CB 3.29Å; M451-N455 VanDerWaalsContact O-CG 3.31Å; M451-N455 PolarHBondContact O-N 3.01Å; M451-N455 PolarHBondContact O-ND2 3.12Å
452R57.6Low56.8Low159 Ų159101.6 Ų101.660%0.651%0.513SS*.Hα-helixtrans-62.4-49.5175.6-151.4-169.9101.5170.510111.1A448 E449 N450 Q454 N455 E456A448-R452 WeakPolarHBondContact O-CB 3.3Å; A448-R452 PolarHBondContact O-N 3.48Å; E449-R452 WeakPolarHBondContact O-CB 3.45Å; E449-R452 PolarHBondContact O-N 2.91Å; N450-R452 VanDerWaalsContact C-N 3.33Å; R452-Q454 PolarHBondContact O-N 3.26Å; R452-N455 PolarHBondContact O-N 3.22Å; R452-E456 IonicContact CZ-OE1 3.13Å; R452-E456 IonicContact NE-OE1 2.71Å; R452-E456 PolarHBondContact NE-OE1 3.3Å; R452-E456 IonicContact NH2-OE1 2.72Å; R452-E456 PolarHBondContact NH2-OE1 2.92Å; R452-E456 IonicContact NH2-OE2 3.92Å; R452-E456 WeakPolarHBondContact O-CG 3.41Å; R452-E456 PolarHBondContact O-N 3.04Å
453L60.3Low55.6Low98 Ų9899.4 Ų99.451%0.51351%0.509SS..Hα-helixtrans-64.5-37.8178.5-68.7167.9000112.7E449 N450 N455 A457E449-L453 WeakPolarHBondContact O-CG 3.21Å; E449-L453 PolarHBondContact O-N 2.97Å; N450-L453 PolarHBondContact O-N 2.87Å; L453-N455 VanDerWaalsContact C-N 3.33Å; L453-N455 PolarHBondContact O-N 3.36Å; L453-A457 VanDerWaalsContact O-CB 3.27Å; L453-A457 WeakPolarHBondContact O-CB 3.3Å; L453-A457 PolarHBondContact O-N 3.47Å
454Q51.5Low54.4Low114 Ų11499.6 Ų99.653%0.53351%0.51SS..Hα-helixtrans-64.7-34.4173.4-76.6-82.7-40.800112.8N450 M451 R452 K458N450-Q454 WeakPolarHBondContact O-CB 3.34Å; N450-Q454 VanDerWaalsContact O-CG 3.23Å; N450-Q454 WeakPolarHBondContact O-CG 3.33Å; N450-Q454 PolarHBondContact O-N 3.5Å; M451-Q454 PolarHBondContact O-N 3.5Å; R452-Q454 PolarHBondContact O-N 3.26Å; Q454-K458 WeakPolarHBondContact O-CG 3.37Å; Q454-K458 PolarHBondContact O-N 3.27Å
455N51.9Low53.3Low94 Ų9499.4 Ų99.450%0.50351%0.506SS..Hα-helixtrans-75.5-48.5176-73.3-15.5000111.4M451 R452 L453 A457 K458 E459M451-N455 WeakPolarHBondContact O-CB 3.29Å; M451-N455 VanDerWaalsContact O-CG 3.31Å; M451-N455 PolarHBondContact O-N 3.01Å; M451-N455 PolarHBondContact O-ND2 3.12Å; R452-N455 PolarHBondContact O-N 3.22Å; L453-N455 VanDerWaalsContact C-N 3.33Å; L453-N455 PolarHBondContact O-N 3.36Å; N455-A457 VanDerWaalsContact C-N 3.29Å; N455-A457 PolarHBondContact O-N 2.93Å; N455-K458 PolarHBondContact O-N 2.87Å; N455-E459 PolarHBondContact O-N 2.9Å
456E54.5Low52.7Low70 Ų70101.3 Ų101.333%0.32751%0.511SS..Hα-helixtrans-54.1-44.7175.2-73.9172.2-174.400111.3R452 K458 E459 V460R452-E456 IonicContact CZ-OE1 3.13Å; R452-E456 IonicContact NE-OE1 2.71Å; R452-E456 PolarHBondContact NE-OE1 3.3Å; R452-E456 IonicContact NH2-OE1 2.72Å; R452-E456 PolarHBondContact NH2-OE1 2.92Å; R452-E456 IonicContact NH2-OE2 3.92Å; R452-E456 WeakPolarHBondContact O-CG 3.41Å; R452-E456 PolarHBondContact O-N 3.04Å; E456-K458 VanDerWaalsContact C-N 3.31Å; E456-K458 PolarHBondContact O-N 3.44Å; E456-E459 PolarHBondContact O-N 3.45Å; E456-V460 WeakPolarHBondContact O-CB 3.25Å; E456-V460 VanDerWaalsContact O-CG2 3.29Å; E456-V460 WeakPolarHBondContact O-CG2 3.38Å; E456-V460 PolarHBondContact O-N 3.22Å
457A53.8Low51.3Low65 Ų6599.3 Ų99.354%0.53751%0.51SS..Hα-helixtrans-65.4-28.7177.700000114L453 N455 K461L453-A457 VanDerWaalsContact O-CB 3.27Å; L453-A457 WeakPolarHBondContact O-CB 3.3Å; L453-A457 PolarHBondContact O-N 3.47Å; N455-A457 VanDerWaalsContact C-N 3.29Å; N455-A457 PolarHBondContact O-N 2.93Å; A457-K461 WeakPolarHBondContact O-CB 3.5Å
458K50.9Low50.1Low142 Ų142100.9 Ų100.962%0.61752%0.516SS*.Hα-helixtrans-79.8-40.5174.1-78.9178.7177.7178.60112.1Q454 N455 E456 K461 S462Q454-K458 WeakPolarHBondContact O-CG 3.37Å; Q454-K458 PolarHBondContact O-N 3.27Å; N455-K458 PolarHBondContact O-N 2.87Å; E456-K458 VanDerWaalsContact C-N 3.31Å; E456-K458 PolarHBondContact O-N 3.44Å; K458-K461 PolarHBondContact O-N 3.46Å; K458-S462 PolarHBondContact O-N 2.88Å; K458-S462 VanDerWaalsContact O-N 3.09Å
459E49.6Very low49.8Very low85 Ų85101.9 Ų101.940%0.39752%0.523SS..Hα-helixtrans-64.7-46.5177.8-72.4-174.6134.800111.2N455 E456 K461 S462 C463N455-E459 PolarHBondContact O-N 2.9Å; E456-E459 PolarHBondContact O-N 3.45Å; E459-K461 VanDerWaalsContact C-N 3.32Å; E459-K461 PolarHBondContact O-N 3.37Å; E459-S462 PolarHBondContact O-N 3.47Å; E459-C463 PolarHBondContact O-N 3.06Å
460V50.4Low48.4Very low104 Ų104104.6 Ų104.663%0.6353%0.534SS*.Hα-helixtrans-58.9-42.1176.4170.80000111.7E456 S462 C463 S464E456-V460 WeakPolarHBondContact O-CB 3.25Å; E456-V460 VanDerWaalsContact O-CG2 3.29Å; E456-V460 WeakPolarHBondContact O-CG2 3.38Å; E456-V460 PolarHBondContact O-N 3.22Å; V460-S462 VanDerWaalsContact C-N 3.35Å; V460-S462 PolarHBondContact O-N 3.44Å; V460-C463 PolarHBondContact O-N 3.45Å; V460-S464 WeakPolarHBondContact O-CB 3.28Å; V460-S464 PolarHBondContact O-N 2.87Å
461K37.2Very low47.5Very low150 Ų150105.7 Ų105.765%0.65254%0.543SS*.Hα-helixtrans-69.1-31.4179.6-166.4170.7-174.9176.30113A457 K458 E459 N465A457-K461 WeakPolarHBondContact O-CB 3.5Å; K458-K461 PolarHBondContact O-N 3.46Å; E459-K461 VanDerWaalsContact C-N 3.32Å; E459-K461 PolarHBondContact O-N 3.37Å; K461-N465 PolarHBondContact O-OD1 2.94Å
462S41Very low46.8Very low55 Ų55103.2 Ų103.239%0.38555%0.548SS..Hα-helixtrans-71.3-49.8172.9-164.80000111.1K458 E459 V460 S464 N465 Y466K458-S462 PolarHBondContact O-N 2.88Å; K458-S462 VanDerWaalsContact O-N 3.09Å; E459-S462 PolarHBondContact O-N 3.47Å; V460-S462 VanDerWaalsContact C-N 3.35Å; V460-S462 PolarHBondContact O-N 3.44Å; S462-S464 PolarHBondContact O-N 2.92Å; S462-N465 PolarHBondContact O-N 3.01Å; S462-Y466 WeakPolarHBondContact O-CD2 3.41Å; S462-Y466 PolarHBondContact O-N 3.22Å
463C41.7Very low46Very low61 Ų6198.9 Ų98.941%0.41255%0.553SS.*Hα-helixtrans-61.7-39-179.8-73.50000113.3E459 V460 N465 Y466 L467E459-C463 PolarHBondContact O-N 3.06Å; V460-C463 PolarHBondContact O-N 3.45Å; C463-N465 PolarHBondContact O-N 2.9Å; C463-Y466 PolarHBondContact O-N 3.03Å; C463-L467 PolarHBondContact O-N 2.97Å
464S38.5Very low44.9Very low58 Ų58100.5 Ų100.541%0.40656%0.562SS.*Hα-helixtrans-59.2-47.9177.3-164.50000111.9V460 S462 Y466 L467 E468V460-S464 WeakPolarHBondContact O-CB 3.28Å; V460-S464 PolarHBondContact O-N 2.87Å; S462-S464 PolarHBondContact O-N 2.92Å; S464-Y466 VanDerWaalsContact C-N 3.29Å; S464-Y466 PolarHBondContact O-N 3.16Å; S464-L467 PolarHBondContact O-N 2.76Å; S464-E468 PolarHBondContact O-N 3.5Å
465N44.1Very low43.9Very low95 Ų95104.4 Ų104.451%0.50858%0.577SS.*Hα-helixtrans-64.5-31.3-177.9-68.74000112.8K461 S462 C463 A469K461-N465 PolarHBondContact O-OD1 2.94Å; S462-N465 PolarHBondContact O-N 3.01Å; C463-N465 PolarHBondContact O-N 2.9Å; N465-A469 PolarHBondContact O-N 3.22Å
466Y45.4Very low43.2Very low176 Ų176105.9 Ų105.969%0.6959%0.592SS**Hα-helixtrans-81.6-27.9176.1-81.5-76.2000113.5S462 C463 S464 F470S462-Y466 WeakPolarHBondContact O-CD2 3.41Å; S462-Y466 PolarHBondContact O-N 3.22Å; C463-Y466 PolarHBondContact O-N 3.03Å; S464-Y466 VanDerWaalsContact C-N 3.29Å; S464-Y466 PolarHBondContact O-N 3.16Å; Y466-F470 PolarHBondContact O-N 2.97Å
467L42.8Very low42.2Very low114 Ų114114.1 Ų114.160%0.59764%0.638SS**Hα-helixtrans-70.4-40.7171.1-102152.1000111.6C463 S464 A469 F470 T471C463-L467 PolarHBondContact O-N 2.97Å; S464-L467 PolarHBondContact O-N 2.76Å; L467-A469 VanDerWaalsContact C-N 3.3Å; L467-A469 PolarHBondContact O-N 3.41Å; L467-F470 PolarHBondContact O-N 3.1Å; L467-T471 PolarHBondContact O-N 3.07Å; L467-T471 PolarHBondContact O-OG1 3.38Å
468E40Very low41.6Very low125 Ų125116.6 Ų116.658%0.58464%0.643SS**Hα-helixtrans-61.7-36.4172.1-73.3-177.815300112.4S464 F470 T471 G472S464-E468 PolarHBondContact O-N 3.5Å; E468-F470 PolarHBondContact O-N 3.39Å; E468-T471 PolarHBondContact O-N 3Å; E468-T471 PolarHBondContact O-OG1 3.32Å; E468-G472 PolarHBondContact O-N 3.01Å
469A46.9Very low41.1Very low77 Ų77115.2 Ų115.264%0.63664%0.644SS**Hα-helixtrans-67-21.5173.100000113.7N465 L467N465-A469 PolarHBondContact O-N 3.22Å; L467-A469 VanDerWaalsContact C-N 3.3Å; L467-A469 PolarHBondContact O-N 3.41Å
470F40.9Very low40.6Very low166 Ų166116.9 Ų116.973%0.72866%0.658SS**Hα-helixtrans-90.4-30.2178-152.4-90.7000112.5Y466 L467 E468Y466-F470 PolarHBondContact O-N 2.97Å; L467-F470 PolarHBondContact O-N 3.1Å; E468-F470 PolarHBondContact O-N 3.39Å
471T44.9Very low40.1Very low94 Ų94117.6 Ų117.658%0.57766%0.66SS**Hα-helixtrans-89.8-30.4177.854.30000113.5L467 E468 G473L467-T471 PolarHBondContact O-N 3.07Å; L467-T471 PolarHBondContact O-OG1 3.38Å; E468-T471 PolarHBondContact O-N 3Å; E468-T471 PolarHBondContact O-OG1 3.32Å; T471-G473 PolarHBondContact O-N 2.95Å
472G37.9Very low40.2Very low66 Ų66115.6 Ų115.668%0.6866%0.66SS**THydrogen-bonded Turntrans-72.7-0.3179.700000116E468E468-G472 PolarHBondContact O-N 3.01Å
473G40.8Very low40.2Very low68 Ų68119.7 Ų119.770%0.70168%0.678SS**THydrogen-bonded Turntrans-87.6-3177.200000115.1T471T471-G473 PolarHBondContact O-N 2.95Å
474L39.1Very low40.1Very low132 Ų132123.9 Ų123.969%0.69170%0.697SS**SBendtrans-125.1129.8178.9-79.5151000108.8
475F30.4Very low40.2Very low195 Ų195128.9 Ų128.986%0.85572%0.72SS**  trans76.694.2-170.2-55.7-76.2000116
476P36.5Very low39.9Very low125 Ų125131.8 Ų131.881%0.81274%0.738SS**  trans-75.9140.2159.332.9-31.8000110.7
477N33Very low39.4Very low243 Ų243127.7 Ų127.7100%1.29974%0.742SS**  trans-118.60157.6-88.6-37.7000107.7

Retrieved 477 of 477 residues in 195.9 ms (Link to these results)

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