A0A3Q0KTQ5_SCHMA Loading...

Putative non-canonical ubiquitin conjugating enzyme

AlphaFold DB (A0A5K4EWF2), UniProt , Accession A0A3Q0KTQ5, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 573 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
1M50.2Low84.1Confident238 Ų238106.9 Ų106.9100%1.17257%0.567SS**  0145.70-69.3175.9-113.900107.3
2V71.2Confident85.1Confident134 Ų13498.4 Ų98.481%0.81252%0.522SS*.  trans-79.7120.3172.4-179.70000108.1T4V2-T4 PolarHBondContact O-N 2.82Å
3V78.4Confident85.9Confident66 Ų66101.2 Ų101.240%0.453%0.527SS..  trans-78.2116.5177.8-174.90000109.2Y5V3-Y5 HydrophobicContact CB-CE2 4.19Å; V3-Y5 HydrophobicContact CG1-CE1 3.88Å; V3-Y5 HydrophobicContact CG1-CE2 3.88Å; V3-Y5 VanDerWaalsContact CG1-CZ 3.48Å; V3-Y5 WeakPolarHBondContact CG1-OH 3.46Å
4T85.1Confident86.7Confident126 Ų12697.9 Ų97.977%0.77350%0.504SS*.  trans-98.9111.5-177.2480000111.1V2V2-T4 PolarHBondContact O-N 2.82Å
5Y88.3Confident87.4Confident58 Ų5891.3 Ų91.323%0.22747%0.471CS..  trans-88.8146.8177-58.6-78.9000111.6V3 S7 M16 D36 N37 L38V3-Y5 HydrophobicContact CB-CE2 4.19Å; V3-Y5 HydrophobicContact CG1-CE1 3.88Å; V3-Y5 HydrophobicContact CG1-CE2 3.88Å; V3-Y5 VanDerWaalsContact CG1-CZ 3.48Å; V3-Y5 WeakPolarHBondContact CG1-OH 3.46Å; Y5-S7 PolarHBondContact O-N 3.38Å; Y5-M16 HydrophobicContact CD2-CE 3.81Å; Y5-M16 HydrophobicContact CE2-CE 4.4Å; Y5-D36 PolarHBondContact OH-O 3.27Å; Y5-N37 WeakPolarHBondContact OH-CA 3.47Å; Y5-N37 PolarHBondContact OH-N 3.34Å; Y5-L38 HydrophobicContact CD1-CB 4.13Å; Y5-L38 HydrophobicContact CD1-CD2 4.23Å; Y5-L38 HydrophobicContact CD2-CB 4.38Å; Y5-L38 HydrophobicContact CD2-CD2 4.29Å; Y5-L38 HydrophobicContact CE1-CB 3.6Å; Y5-L38 HydrophobicContact CE2-CB 3.9Å; Y5-L38 HydrophobicContact CG-CB 4.49Å; Y5-L38 HydrophobicContact CG-CD2 4.11Å; Y5-L38 VanDerWaalsContact CZ-CB 3.48Å; Y5-L38 PolarHBondContact OH-N 3.42Å
6N90.5Very high87.9Confident105 Ų10591.4 Ų91.456%0.56147%0.47SS*.  trans-73.296.2174.2179.9-1.7000110.6R8 N9N6-R8 PolarHBondContact O-N 3.19Å; N6-R8 VanDerWaalsContact OD1-CB 3.31Å; N6-R8 WeakPolarHBondContact OD1-CB 3.17Å; N6-R8 PolarHBondContact OD1-N 2.89Å; N6-N9 WeakPolarHBondContact O-CB 3.18Å; N6-N9 PolarHBondContact O-N 3.29Å
7S88.1Confident88.3Confident86 Ų8693.6 Ų93.660%0.60148%0.475SS*.THydrogen-bonded Turntrans-61.3-3.9179-48.30000115.2Y5 K13Y5-S7 PolarHBondContact O-N 3.38Å; S7-K13 WeakPolarHBondContact O-CE 3.44Å; S7-K13 WeakPolarHBondContact O-CG 3.39Å
8R90.2Very high88.8Confident224 Ų22488.5 Ų88.585%0.84545%0.449SS*.THydrogen-bonded Turntrans-84-21169.4-58.7-178.9177.3168.9-0.2112.8N6N6-R8 PolarHBondContact O-N 3.19Å; N6-R8 VanDerWaalsContact OD1-CB 3.31Å; N6-R8 WeakPolarHBondContact OD1-CB 3.17Å; N6-R8 PolarHBondContact OD1-N 2.89Å
9N93.1Very high89.2Confident49 Ų4985.2 Ų85.226%0.26244%0.437SS..SBendtrans-68.7125.7178-179.8-13.1000110.3N6 A11 V12 K13N6-N9 WeakPolarHBondContact O-CB 3.18Å; N6-N9 PolarHBondContact O-N 3.29Å; N9-A11 VanDerWaalsContact C-N 3.25Å; N9-A11 PolarHBondContact O-N 3.05Å; N9-A11 WeakPolarHBondContact OD1-CB 3.48Å; N9-A11 PolarHBondContact OD1-N 3.4Å; N9-V12 HydrophobicContact CB-CB 4.21Å; N9-V12 HydrophobicContact CB-CG2 3.91Å; N9-V12 PolarHBondContact O-N 3.24Å; N9-K13 PolarHBondContact O-N 3.2Å
10P93.8Very high89.5Confident90 Ų9088.3 Ų88.358%0.58445%0.449SS*.Hα-helixtrans-58.7-32.4177.824.4-35.1000113.7K13 R14P10-K13 PolarHBondContact O-N 2.99Å; P10-R14 WeakPolarHBondContact O-CB 3.41Å; P10-R14 PolarHBondContact O-N 3.31Å
11A96Very high89.8Confident0 Ų087.4 Ų87.40%044%0.443CS..Hα-helixtrans-63.3-47.7176.200000111.6N9 K13 R14 L15 F39 S66 Y68N9-A11 VanDerWaalsContact C-N 3.25Å; N9-A11 PolarHBondContact O-N 3.05Å; N9-A11 WeakPolarHBondContact OD1-CB 3.48Å; N9-A11 PolarHBondContact OD1-N 3.4Å; A11-K13 PolarHBondContact O-N 3.48Å; A11-R14 PolarHBondContact O-N 2.91Å; A11-L15 WeakPolarHBondContact O-CB 3.49Å; A11-L15 WeakPolarHBondContact O-CG 3.34Å; A11-L15 PolarHBondContact O-N 2.69Å; A11-F39 HydrophobicContact CB-CE1 3.8Å; A11-F39 HydrophobicContact CB-CZ 4Å; A11-S66 WeakPolarHBondContact CB-O 3.23Å; A11-Y68 WeakPolarHBondContact CA-O 3.38Å; A11-Y68 WeakPolarHBondContact CB-O 3.36Å
12V96.5Very high92Very high5 Ų576.4 Ų76.43%0.0339%0.389CS..Hα-helixtrans-61.3-45.4176.6175.10000110.4N9 R14 M16 L38 F39N9-V12 HydrophobicContact CB-CB 4.21Å; N9-V12 HydrophobicContact CB-CG2 3.91Å; N9-V12 PolarHBondContact O-N 3.24Å; V12-R14 VanDerWaalsContact C-N 3.33Å; V12-R14 PolarHBondContact O-N 3.36Å; V12-M16 HydrophobicContact CG1-CG 4.28Å; V12-M16 VanDerWaalsContact O-CB 3.31Å; V12-M16 WeakPolarHBondContact O-CB 3.43Å; V12-M16 VanDerWaalsContact O-CG 3.25Å; V12-M16 WeakPolarHBondContact O-CG 3.37Å; V12-M16 PolarHBondContact O-N 3.18Å; V12-L38 HydrophobicContact CB-CD2 4.3Å; V12-L38 HydrophobicContact CG1-CD2 3.95Å; V12-L38 HydrophobicContact CG2-CD2 4.28Å; V12-F39 HydrophobicContact CG2-CE2 4.17Å; V12-F39 HydrophobicContact CG2-CZ 4.08Å
13K95.2Very high93.1Very high134 Ų13473.9 Ų73.958%0.58338%0.377SS*.Hα-helixtrans-58.9-43176-70.8-171.2177.1-169.30112.3S7 N9 P10 A11 K17S7-K13 WeakPolarHBondContact O-CE 3.44Å; S7-K13 WeakPolarHBondContact O-CG 3.39Å; N9-K13 PolarHBondContact O-N 3.2Å; P10-K13 PolarHBondContact O-N 2.99Å; A11-K13 PolarHBondContact O-N 3.48Å; K13-K17 PolarHBondContact O-N 3.07Å
14R96.9Very high93.9Very high55 Ų5578.6 Ų78.621%0.20839%0.393CS..Hα-helixtrans-67.6-50.6-179.9-176.668.6-173.3-90.8-23.8111.5P10 A11 V12 M16 K17 E18 Y68 P69 P104 W106P10-R14 WeakPolarHBondContact O-CB 3.41Å; P10-R14 PolarHBondContact O-N 3.31Å; A11-R14 PolarHBondContact O-N 2.91Å; V12-R14 VanDerWaalsContact C-N 3.33Å; V12-R14 PolarHBondContact O-N 3.36Å; R14-M16 PolarHBondContact O-N 2.6Å; R14-K17 PolarHBondContact O-N 3.17Å; R14-E18 IonicContact CZ-OE1 2.66Å; R14-E18 IonicContact NE-OE1 3.67Å; R14-E18 PolarHBondContact NE-OE1 2.85Å; R14-E18 IonicContact NH2-OE1 2.65Å; R14-E18 PolarHBondContact NH2-OE1 3Å; R14-E18 PolarHBondContact O-N 2.89Å; R14-Y68 HydrophobicContact CB-CE1 4.44Å; R14-Y68 HydrophobicContact CG-CD1 4.24Å; R14-Y68 HydrophobicContact CG-CE1 3.68Å; R14-P69 HydrophobicContact CG-CB 4.27Å; R14-P69 HydrophobicContact CG-CG 4.03Å; R14-P104 PolarHBondContact NH1-O 3.19Å; R14-W106 PolarHBondContact NH2-O 3.23Å
15L97.3Very high94.4Very high0 Ų074.7 Ų74.70%037%0.369CS..Hα-helixtrans-64-39.4-179.2-68.3169.5000112.2A11 K17 E18 A19 L38 F39 W41 F64 Y68 I108A11-L15 WeakPolarHBondContact O-CB 3.49Å; A11-L15 WeakPolarHBondContact O-CG 3.34Å; A11-L15 PolarHBondContact O-N 2.69Å; L15-K17 PolarHBondContact O-N 3.43Å; L15-E18 PolarHBondContact O-N 3.46Å; L15-A19 WeakPolarHBondContact O-CB 3.45Å; L15-A19 PolarHBondContact O-N 3.46Å; L15-L38 HydrophobicContact CB-CD1 4.07Å; L15-L38 HydrophobicContact CB-CD2 4.16Å; L15-L38 HydrophobicContact CB-CG 3.97Å; L15-L38 HydrophobicContact CD1-CG 4.23Å; L15-F39 HydrophobicContact CD1-CD1 3.97Å; L15-F39 HydrophobicContact CD1-CE1 4.01Å; L15-F39 HydrophobicContact CD1-CG 4.38Å; L15-F39 HydrophobicContact CD1-CZ 4.45Å; L15-W41 HydrophobicContact CD2-CZ2 4.42Å; L15-F64 HydrophobicContact CD1-CB 4.36Å; L15-F64 HydrophobicContact CD1-CG 4.37Å; L15-F64 HydrophobicContact CD2-CD1 3.76Å; L15-F64 HydrophobicContact CD2-CD2 4.11Å; L15-F64 HydrophobicContact CD2-CE1 3.82Å; L15-F64 HydrophobicContact CD2-CE2 4.19Å; L15-F64 HydrophobicContact CD2-CG 3.91Å; L15-F64 HydrophobicContact CD2-CZ 4.04Å; L15-Y68 HydrophobicContact CD1-CD1 4.43Å; L15-Y68 HydrophobicContact CD2-CD1 3.74Å; L15-Y68 HydrophobicContact CD2-CE1 3.65Å; L15-Y68 HydrophobicContact CG-CD1 3.89Å; L15-Y68 HydrophobicContact CG-CE1 4.15Å; L15-I108 HydrophobicContact CD2-CD1 4.18Å
16M95Very high94.8Very high93 Ų9373.2 Ų73.246%0.45837%0.367SS..Hα-helixtrans-63.9-38.6174.4-73.6-67.4-170.600112.6Y5 V12 R14 A19 Q20 L38Y5-M16 HydrophobicContact CD2-CE 3.81Å; Y5-M16 HydrophobicContact CE2-CE 4.4Å; V12-M16 HydrophobicContact CG1-CG 4.28Å; V12-M16 VanDerWaalsContact O-CB 3.31Å; V12-M16 WeakPolarHBondContact O-CB 3.43Å; V12-M16 VanDerWaalsContact O-CG 3.25Å; V12-M16 WeakPolarHBondContact O-CG 3.37Å; V12-M16 PolarHBondContact O-N 3.18Å; R14-M16 PolarHBondContact O-N 2.6Å; M16-A19 PolarHBondContact O-N 3.36Å; M16-Q20 PolarHBondContact O-N 3.13Å; M16-L38 HydrophobicContact CE-CD1 4.18Å; M16-L38 HydrophobicContact CE-CD2 4.05Å; M16-L38 HydrophobicContact CG-CD1 4.49Å; M16-L38 HydrophobicContact CG-CD2 4.24Å; M16-L38 HydrophobicContact SD-CD1 4.06Å
17K95.8Very high95.1Very high128 Ų12869.2 Ų69.256%0.55734%0.344SS*.Hα-helixtrans-64.2-45174.4-168.8-158.5172.3-150.70111.2K13 R14 L15 A19 Q20 E21K13-K17 PolarHBondContact O-N 3.07Å; R14-K17 PolarHBondContact O-N 3.17Å; L15-K17 PolarHBondContact O-N 3.43Å; K17-A19 VanDerWaalsContact C-N 3.32Å; K17-A19 PolarHBondContact O-N 3.08Å; K17-Q20 WeakPolarHBondContact O-CB 3.38Å; K17-Q20 PolarHBondContact O-N 2.8Å; K17-E21 PolarHBondContact O-N 2.93Å
18E97.1Very high95.5Very high2 Ų265.1 Ų65.11%0.00932%0.316CS..Hα-helixtrans-70.5-28.4179.3-68.1-167.1-148.200112.8R14 L15 Q20 E21 L22 W41 Y68 S107 I108R14-E18 IonicContact CZ-OE1 2.66Å; R14-E18 IonicContact NE-OE1 3.67Å; R14-E18 PolarHBondContact NE-OE1 2.85Å; R14-E18 IonicContact NH2-OE1 2.65Å; R14-E18 PolarHBondContact NH2-OE1 3Å; R14-E18 PolarHBondContact O-N 2.89Å; L15-E18 PolarHBondContact O-N 3.46Å; E18-Q20 VanDerWaalsContact C-N 3.29Å; E18-Q20 PolarHBondContact O-N 3.39Å; E18-E21 PolarHBondContact O-N 3.08Å; E18-L22 WeakPolarHBondContact O-CB 3.48Å; E18-L22 PolarHBondContact O-N 2.83Å; E18-W41 HydrophobicContact CB-CH2 4.31Å; E18-Y68 PolarHBondContact OE1-OH 2.92Å; E18-S107 WeakPolarHBondContact OE2-CA 3.33Å; E18-S107 VanDerWaalsContact OE2-CB 3.32Å; E18-S107 WeakPolarHBondContact OE2-CB 3.35Å; E18-I108 HydrophobicContact CB-CD1 4.23Å; E18-I108 VanDerWaalsContact OE2-CB 3.31Å; E18-I108 WeakPolarHBondContact OE2-CB 3.47Å; E18-I108 VanDerWaalsContact OE2-CG1 3.23Å; E18-I108 WeakPolarHBondContact OE2-CG1 3.5Å; E18-I108 PolarHBondContact OE2-N 3.07Å
19A96.5Very high95.8Very high26 Ų2654.9 Ų54.922%0.21528%0.277CS..Hα-helixtrans-67.4-30.917200000112.1L15 M16 K17 S23 P33 W41L15-A19 WeakPolarHBondContact O-CB 3.45Å; L15-A19 PolarHBondContact O-N 3.46Å; M16-A19 PolarHBondContact O-N 3.36Å; K17-A19 VanDerWaalsContact C-N 3.32Å; K17-A19 PolarHBondContact O-N 3.08Å; A19-S23 WeakPolarHBondContact O-CB 3.34Å; A19-S23 PolarHBondContact O-N 3.35Å; A19-P33 HydrophobicContact CB-CG 4.35Å; A19-W41 HydrophobicContact CB-CH2 3.86Å; A19-W41 HydrophobicContact CB-CZ2 3.95Å
20Q95.6Very high96Very high146 Ų14654.3 Ų54.368%0.68227%0.273SS*.Hα-helixtrans-70.8-43.5170.2-170.9-179.31000111.5M16 K17 E18 S23M16-Q20 PolarHBondContact O-N 3.13Å; K17-Q20 WeakPolarHBondContact O-CB 3.38Å; K17-Q20 PolarHBondContact O-N 2.8Å; E18-Q20 VanDerWaalsContact C-N 3.29Å; E18-Q20 PolarHBondContact O-N 3.39Å; Q20-S23 WeakPolarHBondContact O-CB 3.19Å; Q20-S23 PolarHBondContact O-N 3.14Å; Q20-S23 PolarHBondContact O-OG 3.25Å
21E95.6Very high96.2Very high71 Ų7150.1 Ų50.133%0.33225%0.245SC..Hα-helixtrans-62.9-43178.6-168179.3124.200112.4K17 E18 Y304K17-E21 PolarHBondContact O-N 2.93Å; E18-E21 PolarHBondContact O-N 3.08Å; E21-Y304 PolarHBondContact OE1-OH 3.39Å; E21-Y304 VanDerWaalsContact OE1-OH 3.14Å
22L95.9Very high96.3Very high7 Ų753.5 Ų53.54%0.03726%0.258CS..THydrogen-bonded Turntrans-94.213.7-178-64172.4000113.8E18 K24 Y29 W41 I108 R109E18-L22 WeakPolarHBondContact O-CB 3.48Å; E18-L22 PolarHBondContact O-N 2.83Å; L22-K24 PolarHBondContact O-N 3.05Å; L22-Y29 HydrophobicContact CD2-CE2 3.75Å; L22-W41 HydrophobicContact CB-CZ3 4.41Å; L22-W41 HydrophobicContact CD1-CH2 4.42Å; L22-W41 HydrophobicContact CD1-CZ3 3.93Å; L22-I108 HydrophobicContact CD1-CB 3.65Å; L22-I108 HydrophobicContact CD1-CG2 3.46Å; L22-I108 VanDerWaalsContact CD1-CG2 3.46Å; L22-R109 HydrophobicContact CD2-CB 4.23Å
23S93.8Very high96.3Very high80 Ų8054.9 Ų54.956%0.55927%0.267SS*.SBendtrans-62.1-14.8-177.757.40000115A19 Q20A19-S23 WeakPolarHBondContact O-CB 3.34Å; A19-S23 PolarHBondContact O-N 3.35Å; Q20-S23 WeakPolarHBondContact O-CB 3.19Å; Q20-S23 PolarHBondContact O-N 3.14Å; Q20-S23 PolarHBondContact O-OG 3.25Å
24K94.7Very high96.3Very high166 Ų16649.2 Ų49.272%0.72224%0.243SC*.SBendtrans-116.5139.4175.9-63.7-177.3-179.3-178.80110.6L22L22-K24 PolarHBondContact O-N 3.05Å
25P96Very high96.1Very high44 Ų4454.3 Ų54.329%0.28627%0.269SS..  trans-66.5154.8170.730.8-36000111.2F30 L158 L160P25-F30 HydrophobicContact CB-CB 3.85Å; P25-F30 HydrophobicContact CB-CD2 3.84Å; P25-F30 HydrophobicContact CB-CG 3.85Å; P25-L158 WeakPolarHBondContact CB-O 3.24Å; P25-L160 HydrophobicContact CG-CD2 4.11Å; P25-L160 HydrophobicContact CG-CG 4.34Å; P25-L160 WeakPolarHBondContact O-CD1 3.19Å
26T96.5Very high95.8Very high27 Ų2759.5 Ų59.517%0.16630%0.297CS..  trans-112.7-178.4169.371.20000110.3L28 Y29 L160 M169T26-L28 PolarHBondContact OG1-N 2.73Å; T26-Y29 HydrophobicContact CG2-CD2 4.42Å; T26-Y29 HydrophobicContact CG2-CE1 4.32Å; T26-Y29 HydrophobicContact CG2-CE2 3.77Å; T26-Y29 PolarHBondContact N-O 3.46Å; T26-Y29 PolarHBondContact OG1-N 3.06Å; T26-Y29 PolarHBondContact OG1-O 3.48Å; T26-L160 PolarHBondContact O-N 3.35Å; T26-M169 HydrophobicContact CG2-CE 4.33Å
27E96.6Very high95.8Very high20 Ų2057.8 Ų57.89%0.09329%0.289CS..SBendtrans-70.4-32.4176.4-56.6-172.9-166.600112.7R46 L160 P161 L162 T163 S166E27-R46 PolarHBondContact O-NE 3.07Å; E27-R46 PolarHBondContact O-NH2 3.32Å; E27-L160 HydrophobicContact CG-CB 4.06Å; E27-P161 WeakPolarHBondContact CG-O 3.29Å; E27-L162 HydrophobicContact CB-CD2 4.39Å; E27-L162 WeakPolarHBondContact OE2-CA 3.35Å; E27-T163 WeakPolarHBondContact OE1-CB 3.48Å; E27-T163 WeakPolarHBondContact OE1-CG2 3.3Å; E27-T163 PolarHBondContact OE1-OG1 3.3Å; E27-T163 PolarHBondContact OE2-N 3.19Å; E27-S166 PolarHBondContact OE2-N 3.37Å
28L96.7Very high95.8Very high1 Ų151.9 Ų51.91%0.00526%0.264CS..SBendtrans-103.2-27.5-176.9-57.7-167.5000114.7T26 I45 R46 I116 L162 M169 N170T26-L28 PolarHBondContact OG1-N 2.73Å; L28-I45 CarbonylContact O-C 3.46Å; L28-I45 VanDerWaalsContact O-CA 3.32Å; L28-I45 WeakPolarHBondContact O-CA 3.34Å; L28-R46 HydrophobicContact CD2-CB 4.4Å; L28-R46 PolarHBondContact O-N 3.24Å; L28-I116 HydrophobicContact CB-CD1 4.06Å; L28-L162 HydrophobicContact CD2-CD2 4.2Å; L28-M169 HydrophobicContact CB-CE 4.21Å; L28-M169 HydrophobicContact CD1-CB 3.46Å; L28-M169 VanDerWaalsContact CD1-CB 3.46Å; L28-M169 HydrophobicContact CG-CB 3.93Å; L28-M169 HydrophobicContact CG-CE 4.28Å; L28-N170 HydrophobicContact CD1-CB 4.47Å; L28-N170 WeakPolarHBondContact CD1-OD1 3.23Å
29Y97.7Very high95.7Very high9 Ų954 Ų544%0.03527%0.273CS..EExtended strand (participates in β ladder)trans-149.1154.4-178.767-99000114.3L22 T26 T44 R109 L112 L113 I116 M169L22-Y29 HydrophobicContact CD2-CE2 3.75Å; T26-Y29 HydrophobicContact CG2-CD2 4.42Å; T26-Y29 HydrophobicContact CG2-CE1 4.32Å; T26-Y29 HydrophobicContact CG2-CE2 3.77Å; T26-Y29 PolarHBondContact N-O 3.46Å; T26-Y29 PolarHBondContact OG1-N 3.06Å; T26-Y29 PolarHBondContact OG1-O 3.48Å; Y29-T44 VanDerWaalsContact CA-O 3.32Å; Y29-T44 WeakPolarHBondContact CA-O 3.49Å; Y29-R109 WeakPolarHBondContact OH-CD 3.45Å; Y29-R109 WeakPolarHBondContact OH-CG 3.48Å; Y29-R109 PolarHBondContact OH-NE 2.95Å; Y29-L112 HydrophobicContact CD2-CD1 3.82Å; Y29-L112 HydrophobicContact CG-CB 4.21Å; Y29-L112 HydrophobicContact CG-CD1 4.18Å; Y29-L113 HydrophobicContact CD1-CD2 4.25Å; Y29-L113 HydrophobicContact CE1-CD2 3.98Å; Y29-L113 HydrophobicContact CE1-CG 4.15Å; Y29-I116 HydrophobicContact CD1-CD1 4.36Å; Y29-M169 HydrophobicContact CD1-CE 4.17Å; Y29-M169 HydrophobicContact CE1-CE 3.64Å
30F97.8Very high95.8Very high37 Ų3753.8 Ų53.816%0.16227%0.268CS..EExtended strand (participates in β ladder)trans-145.9142.8166.4176.2-127.9000109.2P25 R32 F43 T44 L158 L159P25-F30 HydrophobicContact CB-CB 3.85Å; P25-F30 HydrophobicContact CB-CD2 3.84Å; P25-F30 HydrophobicContact CB-CG 3.85Å; F30-R32 HydrophobicContact CZ-CB 4.33Å; F30-F43 CarbonylContact O-C 3.57Å; F30-F43 VanDerWaalsContact O-CA 3.24Å; F30-F43 WeakPolarHBondContact O-CA 3.48Å; F30-T44 PolarHBondContact N-O 2.84Å; F30-T44 PolarHBondContact O-N 3.48Å; F30-L158 WeakPolarHBondContact CB-O 3.08Å; F30-L158 HydrophobicContact CD1-CB 4.3Å; F30-L158 HydrophobicContact CD1-CD2 4.47Å; F30-L158 HydrophobicContact CE1-CD2 4.45Å; F30-L159 HydrophobicContact CB-CD2 3.71Å; F30-L159 VanDerWaalsContact N-CD2 3.34Å
31A98Very high95.9Very high1 Ų146.9 Ų46.91%0.00824%0.236CC..EExtended strand (participates in β ladder)trans-149141.7175.900000111.5W41 H42 F43 I108 L112A31-W41 HydrophobicContact CB-CE3 4.03Å; A31-W41 HydrophobicContact CB-CZ3 4.38Å; A31-H42 CarbonylContact C-O 3.54Å; A31-H42 VanDerWaalsContact CA-O 3.3Å; A31-H42 WeakPolarHBondContact CA-O 3.47Å; A31-F43 HydrophobicContact CB-CB 3.71Å; A31-I108 HydrophobicContact CB-CG2 4.35Å; A31-L112 HydrophobicContact CB-CD1 3.79Å
32R96.7Very high96Very high72 Ų7243.7 Ų43.727%0.27222%0.221SC..EExtended strand (participates in β ladder)trans-140.3148.9177.768.6176.7-170.7123.9-2.9111.7F30 E35 W41 H42 C152F30-R32 HydrophobicContact CZ-CB 4.33Å; R32-E35 IonicContact CZ-OE1 3.59Å; R32-E35 IonicContact NH1-OE1 3.65Å; R32-E35 PolarHBondContact NH1-OE1 2.81Å; R32-E35 IonicContact NH2-OE1 2.68Å; R32-W41 VanDerWaalsContact C-CE3 3.48Å; R32-W41 CarbonylContact O-C 3.46Å; R32-W41 WeakPolarHBondContact O-CA 3.26Å; R32-W41 VanDerWaalsContact O-CB 3.3Å; R32-W41 WeakPolarHBondContact O-CB 3.28Å; R32-H42 PolarHBondContact N-O 3.05Å; R32-H42 PolarHBondContact O-N 3.44Å; R32-C152 PolarHBondContact NH2-SG 3.45Å
33P97.1Very high96.1Very high33 Ų3343.4 Ų43.421%0.21422%0.219CC..EExtended strand (participates in β ladder)trans-61.8157.5164.328-34.6000111.1A19 L38 W41A19-P33 HydrophobicContact CB-CG 4.35Å; P33-L38 HydrophobicContact CB-CD1 4.23Å; P33-W41 HydrophobicContact CB-CD2 4.25Å; P33-W41 HydrophobicContact CB-CG 4.26Å
34L95.4Very high96.4Very high16 Ų1639.7 Ų39.78%0.08419%0.193CC..  trans-72.1152.6163.7-67.7-172.9000111.2D36 N37 E40 H42 I151L34-D36 WeakPolarHBondContact CB-OD1 3.4Å; L34-D36 PolarHBondContact O-N 3.29Å; L34-N37 PolarHBondContact O-N 2.84Å; L34-E40 HydrophobicContact CD1-CB 4.25Å; L34-E40 HydrophobicContact CD1-CG 3.77Å; L34-E40 WeakPolarHBondContact CD1-OE1 3.32Å; L34-E40 HydrophobicContact CG-CG 4.19Å; L34-E40 PolarHBondContact N-O 2.97Å; L34-H42 VanDerWaalsContact CD2-CD2 3.48Å; L34-H42 WeakPolarHBondContact CD2-CD2 3.47Å; L34-I151 HydrophobicContact CD1-CD1 4.42Å; L34-I151 HydrophobicContact CD2-CG2 3.68Å
35E91.6Very high96.5Very high162 Ų16231.8 Ų31.876%0.75716%0.159SC*.SBendtrans-69.3-23.6-174.7-71.2157-135.700112.8R32R32-E35 IonicContact CZ-OE1 3.59Å; R32-E35 IonicContact NH1-OE1 3.65Å; R32-E35 PolarHBondContact NH1-OE1 2.81Å; R32-E35 IonicContact NH2-OE1 2.68Å
36D92.1Very high96.6Very high108 Ų10831.3 Ų31.358%0.57815%0.151SC*.SBendtrans-102-19.6176.466-27.1000114Y5 L34Y5-D36 PolarHBondContact OH-O 3.27Å; L34-D36 WeakPolarHBondContact CB-OD1 3.4Å; L34-D36 PolarHBondContact O-N 3.29Å
37N94.4Very high96.6Very high57 Ų5730 Ų3031%0.30514%0.144SC..  trans-142.9101.6-172.5-176.19.6000114.3Y5 L34 F39 E40Y5-N37 WeakPolarHBondContact OH-CA 3.47Å; Y5-N37 PolarHBondContact OH-N 3.34Å; L34-N37 PolarHBondContact O-N 2.84Å; N37-F39 PolarHBondContact O-N 3.42Å; N37-F39 WeakPolarHBondContact OD1-CB 3.4Å; N37-F39 PolarHBondContact OD1-N 3.34Å; N37-E40 HydrophobicContact CB-CB 4.34Å; N37-E40 WeakPolarHBondContact ND2-CB 3.33Å; N37-E40 PolarHBondContact O-N 3.04Å; N37-E40 VanDerWaalsContact O-N 3.11Å
38L95.4Very high96.5Very high5 Ų529.4 Ų29.43%0.02614%0.141CC..THydrogen-bonded Turntrans-60.9-24.9174.8-176.670.5000114.1Y5 V12 L15 M16 P33 E40 W41Y5-L38 HydrophobicContact CD1-CB 4.13Å; Y5-L38 HydrophobicContact CD1-CD2 4.23Å; Y5-L38 HydrophobicContact CD2-CB 4.38Å; Y5-L38 HydrophobicContact CD2-CD2 4.29Å; Y5-L38 HydrophobicContact CE1-CB 3.6Å; Y5-L38 HydrophobicContact CE2-CB 3.9Å; Y5-L38 HydrophobicContact CG-CB 4.49Å; Y5-L38 HydrophobicContact CG-CD2 4.11Å; Y5-L38 VanDerWaalsContact CZ-CB 3.48Å; Y5-L38 PolarHBondContact OH-N 3.42Å; V12-L38 HydrophobicContact CB-CD2 4.3Å; V12-L38 HydrophobicContact CG1-CD2 3.95Å; V12-L38 HydrophobicContact CG2-CD2 4.28Å; L15-L38 HydrophobicContact CB-CD1 4.07Å; L15-L38 HydrophobicContact CB-CD2 4.16Å; L15-L38 HydrophobicContact CB-CG 3.97Å; L15-L38 HydrophobicContact CD1-CG 4.23Å; M16-L38 HydrophobicContact CE-CD1 4.18Å; M16-L38 HydrophobicContact CE-CD2 4.05Å; M16-L38 HydrophobicContact CG-CD1 4.49Å; M16-L38 HydrophobicContact CG-CD2 4.24Å; M16-L38 HydrophobicContact SD-CD1 4.06Å; P33-L38 HydrophobicContact CB-CD1 4.23Å; L38-E40 VanDerWaalsContact C-N 3.28Å; L38-W41 VanDerWaalsContact O-CD1 3.28Å; L38-W41 PolarHBondContact O-NE1 3.27Å
39F96.8Very high96.3Very high45 Ų4532.2 Ų32.220%0.19715%0.154CC..THydrogen-bonded Turntrans-87.73179.5-69.3-94.8000112.8A11 V12 L15 N37 F64A11-F39 HydrophobicContact CB-CE1 3.8Å; A11-F39 HydrophobicContact CB-CZ 4Å; V12-F39 HydrophobicContact CG2-CE2 4.17Å; V12-F39 HydrophobicContact CG2-CZ 4.08Å; L15-F39 HydrophobicContact CD1-CD1 3.97Å; L15-F39 HydrophobicContact CD1-CE1 4.01Å; L15-F39 HydrophobicContact CD1-CG 4.38Å; L15-F39 HydrophobicContact CD1-CZ 4.45Å; N37-F39 PolarHBondContact O-N 3.42Å; N37-F39 WeakPolarHBondContact OD1-CB 3.4Å; N37-F39 PolarHBondContact OD1-N 3.34Å; F39-F64 HydrophobicContact CB-CB 4.42Å; F39-F64 HydrophobicContact CD1-CB 4.05Å; F39-F64 WeakPolarHBondContact O-CD2 3.34Å; F39-F64 PolarHBondContact O-N 3.42Å
40E97.4Very high95.9Very high23 Ų2339.1 Ų39.111%0.10719%0.192CC..EExtended strand (participates in β ladder)trans-126.2126.2169.1179.5164.1145.700110.2L34 N37 L38 H42 R61 I62 L63L34-E40 HydrophobicContact CD1-CB 4.25Å; L34-E40 HydrophobicContact CD1-CG 3.77Å; L34-E40 WeakPolarHBondContact CD1-OE1 3.32Å; L34-E40 HydrophobicContact CG-CG 4.19Å; L34-E40 PolarHBondContact N-O 2.97Å; N37-E40 HydrophobicContact CB-CB 4.34Å; N37-E40 WeakPolarHBondContact ND2-CB 3.33Å; N37-E40 PolarHBondContact O-N 3.04Å; N37-E40 VanDerWaalsContact O-N 3.11Å; L38-E40 VanDerWaalsContact C-N 3.28Å; E40-H42 IonicContact OE1-NE2 2.67Å; E40-R61 IonicContact OE1-CZ 3.4Å; E40-R61 IonicContact OE1-NE 3.97Å; E40-R61 PolarHBondContact OE1-NE 2.93Å; E40-R61 IonicContact OE1-NH2 3.81Å; E40-R61 PolarHBondContact OE1-NH2 3.46Å; E40-R61 IonicContact OE2-CZ 3.24Å; E40-R61 IonicContact OE2-NE 3.52Å; E40-R61 IonicContact OE2-NH2 2.84Å; E40-R61 PolarHBondContact OE2-NH2 3.49Å; E40-I62 WeakPolarHBondContact CA-O 3.37Å; E40-L63 HydrophobicContact CB-CD2 4.29Å; E40-L63 HydrophobicContact CG-CD2 3.77Å; E40-L63 WeakPolarHBondContact OE2-CD2 3.5Å
41W98Very high95.8Very high0 Ų038.3 Ų38.30%019%0.191CC..EExtended strand (participates in β ladder)trans-120.4145.7177.6-71.844.1000110.3L15 E18 A19 L22 A31 R32 P33 L38 R61 I62 F64 I108L15-W41 HydrophobicContact CD2-CZ2 4.42Å; E18-W41 HydrophobicContact CB-CH2 4.31Å; A19-W41 HydrophobicContact CB-CH2 3.86Å; A19-W41 HydrophobicContact CB-CZ2 3.95Å; L22-W41 HydrophobicContact CB-CZ3 4.41Å; L22-W41 HydrophobicContact CD1-CH2 4.42Å; L22-W41 HydrophobicContact CD1-CZ3 3.93Å; A31-W41 HydrophobicContact CB-CE3 4.03Å; A31-W41 HydrophobicContact CB-CZ3 4.38Å; R32-W41 VanDerWaalsContact C-CE3 3.48Å; R32-W41 CarbonylContact O-C 3.46Å; R32-W41 WeakPolarHBondContact O-CA 3.26Å; R32-W41 VanDerWaalsContact O-CB 3.3Å; R32-W41 WeakPolarHBondContact O-CB 3.28Å; P33-W41 HydrophobicContact CB-CD2 4.25Å; P33-W41 HydrophobicContact CB-CG 4.26Å; L38-W41 VanDerWaalsContact O-CD1 3.28Å; L38-W41 PolarHBondContact O-NE1 3.27Å; W41-R61 CarbonylContact O-C 3.58Å; W41-R61 VanDerWaalsContact O-CA 3.24Å; W41-R61 WeakPolarHBondContact O-CA 3.24Å; W41-I62 HydrophobicContact CB-CB 4.3Å; W41-I62 PolarHBondContact N-O 3.2Å; W41-I62 PolarHBondContact O-N 3.35Å; W41-F64 HydrophobicContact CB-CE2 3.99Å; W41-F64 AromaticContact CD1-CD2 3.85Å; W41-F64 AromaticContact CD1-CE2 3.34Å; W41-F64 HydrophobicContact CD2-CE2 4.26Å; W41-F64 HydrophobicContact CG-CD2 4.49Å; W41-F64 AromaticContact CG-CE2 3.61Å; W41-F64 HydrophobicContact CG-CE2 3.61Å; W41-F64 HydrophobicContact CG-CZ 4.35Å; W41-F64 AromaticContact NE1-CE2 3.81Å; W41-I108 HydrophobicContact CD2-CD1 3.96Å; W41-I108 HydrophobicContact CE3-CD1 3.91Å; W41-I108 HydrophobicContact CE3-CG2 4.48Å; W41-I108 HydrophobicContact CH2-CD1 3.52Å; W41-I108 HydrophobicContact CZ2-CD1 3.6Å; W41-I108 HydrophobicContact CZ3-CD1 3.71Å; W41-I108 HydrophobicContact CZ3-CG2 4.41Å
42H98Very high95.7Very high4 Ų439.5 Ų39.52%0.01920%0.197CC..EExtended strand (participates in β ladder)trans-99.6142165.5-85.4-122.6000109.5A31 R32 L34 E40 H59 G60 R61 C149A31-H42 CarbonylContact C-O 3.54Å; A31-H42 VanDerWaalsContact CA-O 3.3Å; A31-H42 WeakPolarHBondContact CA-O 3.47Å; R32-H42 PolarHBondContact N-O 3.05Å; R32-H42 PolarHBondContact O-N 3.44Å; L34-H42 VanDerWaalsContact CD2-CD2 3.48Å; L34-H42 WeakPolarHBondContact CD2-CD2 3.47Å; E40-H42 IonicContact OE1-NE2 2.67Å; H42-H59 AromaticContact CE1-NE2 3.91Å; H42-H59 AromaticContact CG-NE2 3.82Å; H42-H59 AromaticContact ND1-CD2 3.89Å; H42-H59 AromaticContact ND1-CE1 3.75Å; H42-H59 AromaticContact ND1-NE2 2.93Å; H42-H59 PolarHBondContact ND1-NE2 2.84Å; H42-G60 WeakPolarHBondContact CA-O 3.46Å; H42-R61 VanDerWaalsContact NE2-CG 3.33Å; H42-R61 WeakPolarHBondContact NE2-CG 3.41Å; H42-C149 PolarHBondContact CE1-SG 3.49Å
43F98.3Very high95.7Very high2 Ų236 Ų361%0.00918%0.184CC..EExtended strand (participates in β ladder)trans-135.3154.7177.174.1-92.9000111.7F30 A31 I45 H59 G60 I62 I75 L77 L112 L115F30-F43 CarbonylContact O-C 3.57Å; F30-F43 VanDerWaalsContact O-CA 3.24Å; F30-F43 WeakPolarHBondContact O-CA 3.48Å; A31-F43 HydrophobicContact CB-CB 3.71Å; F43-I45 HydrophobicContact CD2-CG2 3.98Å; F43-I45 HydrophobicContact CE2-CG1 4.36Å; F43-I45 HydrophobicContact CE2-CG2 4.2Å; F43-H59 CarbonylContact O-C 3.48Å; F43-H59 VanDerWaalsContact O-CA 3.3Å; F43-H59 WeakPolarHBondContact O-CA 3.35Å; F43-H59 PolarHBondContact O-ND1 3.29Å; F43-G60 WeakPolarHBondContact CD1-O 3.48Å; F43-G60 PolarHBondContact N-O 2.9Å; F43-G60 PolarHBondContact O-N 3.5Å; F43-I62 HydrophobicContact CD1-CD1 4.13Å; F43-I62 HydrophobicContact CD1-CG1 3.53Å; F43-I62 HydrophobicContact CE1-CG1 3.96Å; F43-I62 HydrophobicContact CG-CG1 4.46Å; F43-I75 HydrophobicContact CE1-CG2 3.96Å; F43-I75 HydrophobicContact CZ-CG2 3.94Å; F43-L77 HydrophobicContact CE2-CD2 4.1Å; F43-L77 HydrophobicContact CZ-CD2 3.95Å; F43-L112 HydrophobicContact CB-CD2 3.78Å; F43-L112 HydrophobicContact CD1-CD2 4.41Å; F43-L112 HydrophobicContact CD2-CD2 3.55Å; F43-L112 HydrophobicContact CE2-CD2 4.18Å; F43-L112 HydrophobicContact CG-CD2 3.67Å; F43-L115 HydrophobicContact CE2-CD2 3.62Å; F43-L115 HydrophobicContact CZ-CD2 3.61Å
44T98.3Very high95.6Very high1 Ų139.4 Ų39.41%0.00620%0.197CC..EExtended strand (participates in β ladder)trans-126.4133.2165.7-56.70000107.8Y29 F30 L57 Y58 H59 L158 L159Y29-T44 VanDerWaalsContact CA-O 3.32Å; Y29-T44 WeakPolarHBondContact CA-O 3.49Å; F30-T44 PolarHBondContact N-O 2.84Å; F30-T44 PolarHBondContact O-N 3.48Å; T44-L57 HydrophobicContact CG2-CB 4.48Å; T44-Y58 WeakPolarHBondContact CA-O 3.28Å; T44-H59 PolarHBondContact OG1-ND1 3Å; T44-L158 WeakPolarHBondContact OG1-CD1 3.45Å; T44-L159 HydrophobicContact CG2-CD1 4.39Å; T44-L159 HydrophobicContact CG2-CD2 4.46Å; T44-L159 HydrophobicContact CG2-CG 4.24Å
45I98.1Very high95.6Very high0 Ų040.1 Ų40.10%021%0.208CC..EExtended strand (participates in β ladder)trans-117.4153.4167.560.8170.7000110.8L28 F43 L57 Y58 L112 L115 I116 M119L28-I45 CarbonylContact O-C 3.46Å; L28-I45 VanDerWaalsContact O-CA 3.32Å; L28-I45 WeakPolarHBondContact O-CA 3.34Å; F43-I45 HydrophobicContact CD2-CG2 3.98Å; F43-I45 HydrophobicContact CE2-CG1 4.36Å; F43-I45 HydrophobicContact CE2-CG2 4.2Å; I45-L57 CarbonylContact O-C 3.59Å; I45-L57 WeakPolarHBondContact O-CA 3.47Å; I45-Y58 PolarHBondContact N-O 2.99Å; I45-Y58 PolarHBondContact O-N 2.85Å; I45-L112 HydrophobicContact CG2-CB 4.45Å; I45-L112 HydrophobicContact CG2-CD2 3.92Å; I45-L115 HydrophobicContact CD1-CD2 3.9Å; I45-L115 HydrophobicContact CD1-CG 3.87Å; I45-I116 HydrophobicContact CB-CD1 4.08Å; I45-I116 HydrophobicContact CB-CG1 3.79Å; I45-I116 HydrophobicContact CD1-CG1 3.93Å; I45-I116 HydrophobicContact CG1-CG1 4.43Å; I45-I116 HydrophobicContact CG2-CD1 3.93Å; I45-I116 HydrophobicContact CG2-CG1 3.87Å; I45-M119 HydrophobicContact CD1-CG 4.43Å
46R97.6Very high95.9Very high34 Ų3432.4 Ų32.413%0.12817%0.172CC..EExtended strand (participates in β ladder)trans-85.6145.8165.7-161179.3-64.3-82.22.3109.4E27 L28 G56 L57 L159 L160E27-R46 PolarHBondContact O-NE 3.07Å; E27-R46 PolarHBondContact O-NH2 3.32Å; L28-R46 HydrophobicContact CD2-CB 4.4Å; L28-R46 PolarHBondContact O-N 3.24Å; R46-G56 WeakPolarHBondContact CA-O 3.32Å; R46-L57 HydrophobicContact CB-CD2 4.37Å; R46-L57 HydrophobicContact CG-CD2 4.22Å; R46-L159 HydrophobicContact CB-CD1 3.84Å; R46-L160 PolarHBondContact NH2-O 3.35Å
47G96.6Very high96.2Very high1 Ų127.9 Ų27.91%0.0115%0.148CC..PPolyproline II helixtrans-69.1141.5165.700000110.9F53 G56G47-F53 WeakPolarHBondContact CA-O 3.32Å; G47-G56 PolarHBondContact N-O 2.67Å
48P95.1Very high96.4Very high7 Ų725.1 Ų25.15%0.04513%0.133CC..PPolyproline II helixtrans-54.8149178.7-27.535.2000113.3S51 Q54 I116 M119P48-S51 PolarHBondContact O-OG 3.44Å; P48-Q54 WeakPolarHBondContact O-CA 3.43Å; P48-Q54 WeakPolarHBondContact O-CB 3.49Å; P48-I116 HydrophobicContact CG-CG2 3.79Å; P48-I116 WeakPolarHBondContact CG-O 3.41Å; P48-M119 HydrophobicContact CG-CB 4.44Å
49E91.9Very high96.5Very high59 Ų5925 Ų2528%0.27613%0.132SC..THydrogen-bonded Turntrans-61.3156.2164.1-71158.6-140.100110.2S51 S166 N170E49-S51 VanDerWaalsContact C-N 3.25Å; E49-S51 PolarHBondContact O-N 3.29Å; E49-S166 VanDerWaalsContact OE1-CB 3.23Å; E49-S166 WeakPolarHBondContact OE1-CB 3.49Å; E49-S166 PolarHBondContact OE1-OG 2.74Å; E49-S166 PolarHBondContact OE2-OG 2.76Å; E49-N170 PolarHBondContact OE1-ND2 3.1Å
50D90.2Very high96.6Very high155 Ų15522.9 Ų22.983%0.82912%0.123SC*.THydrogen-bonded Turntrans53.932.8-177-56.1-31.9000115.5
51S94.1Very high96.6Very high20 Ų2025.2 Ų25.214%0.1413%0.131CC..SBendtrans-132.7164-179.281.70000113.8P48 E49 F53 Q54P48-S51 PolarHBondContact O-OG 3.44Å; E49-S51 VanDerWaalsContact C-N 3.25Å; E49-S51 PolarHBondContact O-N 3.29Å; S51-F53 PolarHBondContact O-N 3.01Å; S51-F53 PolarHBondContact OG-N 3.02Å; S51-Q54 VanDerWaalsContact O-CB 3.3Å; S51-Q54 WeakPolarHBondContact O-CB 3.46Å; S51-Q54 PolarHBondContact O-N 3.28Å; S51-Q54 PolarHBondContact OG-N 3.32Å
52D95.8Very high96.6Very high25 Ų2525.3 Ų25.313%0.13413%0.131CC..THydrogen-bonded Turntrans-54.3-16.8171.1-67.4-7.3000113.8K134 R137 Q138D52-K134 VanDerWaalsContact OD1-CD 3.24Å; D52-K134 WeakPolarHBondContact OD1-CD 3.4Å; D52-K134 WeakPolarHBondContact OD1-CE 3.23Å; D52-K134 VanDerWaalsContact OD1-CG 3.28Å; D52-K134 WeakPolarHBondContact OD1-CG 3.24Å; D52-K134 IonicContact OD1-NZ 3.73Å; D52-R137 HydrophobicContact CB-CB 3.89Å; D52-R137 CarbonylContact O-C 3.57Å; D52-R137 VanDerWaalsContact OD2-CD 3.24Å; D52-R137 WeakPolarHBondContact OD2-CD 3.48Å; D52-R137 IonicContact OD2-CZ 3.92Å; D52-R137 IonicContact OD2-NE 2.76Å; D52-R137 IonicContact OD2-NH1 3.61Å; D52-R137 PolarHBondContact OD2-NH1 2.87Å; D52-Q138 WeakPolarHBondContact O-CG 3.44Å
53F97.1Very high96.5Very high0 Ų027.2 Ų27.20%014%0.141CC..THydrogen-bonded Turntrans-104-1.3-174.8-50.3-79.6000112.9G47 S51 G55 G56 Y58 N81 R83 M119 R137G47-F53 WeakPolarHBondContact CA-O 3.32Å; S51-F53 PolarHBondContact O-N 3.01Å; S51-F53 PolarHBondContact OG-N 3.02Å; F53-G55 PolarHBondContact O-N 3.48Å; F53-G56 WeakPolarHBondContact O-CA 3.31Å; F53-G56 PolarHBondContact O-N 3.12Å; F53-Y58 HydrophobicContact CB-CE2 4.01Å; F53-Y58 PolarHBondContact O-OH 3.35Å; F53-N81 WeakPolarHBondContact CE1-O 3.43Å; F53-R83 HydrophobicContact CE1-CB 3.78Å; F53-R83 HydrophobicContact CZ-CB 3.73Å; F53-R83 HydrophobicContact CZ-CG 4.34Å; F53-M119 HydrophobicContact CB-CE 4.37Å; F53-M119 HydrophobicContact CD1-CE 3.55Å; F53-M119 HydrophobicContact CD2-CB 4.02Å; F53-M119 HydrophobicContact CE1-CE 3.97Å; F53-M119 HydrophobicContact CE2-CB 4.4Å; F53-M119 WeakPolarHBondContact CE2-O 3.45Å; F53-M119 HydrophobicContact CG-CB 4.32Å; F53-M119 HydrophobicContact CG-CE 3.89Å; F53-M119 WeakPolarHBondContact CZ-O 3.38Å; F53-R137 HydrophobicContact CE1-CB 4.22Å; F53-R137 HydrophobicContact CE1-CG 4.01Å; F53-R137 HydrophobicContact CZ-CG 4.2Å
54Q96.1Very high96.4Very high104 Ų10427.9 Ų27.949%0.48614%0.144SC..THydrogen-bonded Turntrans-55.8134.8-176.7-175.9172.910.200111.8P48 S51 G56P48-Q54 WeakPolarHBondContact O-CA 3.43Å; P48-Q54 WeakPolarHBondContact O-CB 3.49Å; S51-Q54 VanDerWaalsContact O-CB 3.3Å; S51-Q54 WeakPolarHBondContact O-CB 3.46Å; S51-Q54 PolarHBondContact O-N 3.28Å; S51-Q54 PolarHBondContact OG-N 3.32Å; Q54-G56 PolarHBondContact O-N 2.68Å
55G95.3Very high96.3Very high31 Ų3129 Ų2932%0.3215%0.152SC..THydrogen-bonded Turntrans74.7-1-174.600000114.9F53 Q145F53-G55 PolarHBondContact O-N 3.48Å; G55-Q145 PolarHBondContact O-NE2 3.46Å
56G97.4Very high96.1Very high0 Ų032.7 Ų32.70%018%0.177CC..  trans-78.1152.4172.100000113.6R46 G47 F53 Q54 S144R46-G56 WeakPolarHBondContact CA-O 3.32Å; G47-G56 PolarHBondContact N-O 2.67Å; F53-G56 WeakPolarHBondContact O-CA 3.31Å; F53-G56 PolarHBondContact O-N 3.12Å; Q54-G56 PolarHBondContact O-N 2.68Å; G56-S144 VanDerWaalsContact CA-OG 3.31Å; G56-S144 WeakPolarHBondContact CA-OG 3.46Å
57L98.1Very high95.9Very high12 Ų1235.1 Ų35.16%0.06319%0.19CC..EExtended strand (participates in β ladder)trans-129.8107.4175.9-67.6177.4000109.2T44 I45 R46 S144 L159T44-L57 HydrophobicContact CG2-CB 4.48Å; I45-L57 CarbonylContact O-C 3.59Å; I45-L57 WeakPolarHBondContact O-CA 3.47Å; R46-L57 HydrophobicContact CB-CD2 4.37Å; R46-L57 HydrophobicContact CG-CD2 4.22Å; L57-S144 PolarHBondContact N-OG 3.24Å; L57-S144 WeakPolarHBondContact O-CB 3.35Å; L57-L159 HydrophobicContact CD2-CD1 3.61Å; L57-L159 HydrophobicContact CD2-CG 4.31Å
58Y98.4Very high95.9Very high0 Ų035.2 Ų35.20%019%0.19CC..EExtended strand (participates in β ladder)trans-108.3113.4-170.6-53.1-72.5000110.8T44 I45 F53 T79 N81 M119 A141T44-Y58 WeakPolarHBondContact CA-O 3.28Å; I45-Y58 PolarHBondContact N-O 2.99Å; I45-Y58 PolarHBondContact O-N 2.85Å; F53-Y58 HydrophobicContact CB-CE2 4.01Å; F53-Y58 PolarHBondContact O-OH 3.35Å; Y58-T79 HydrophobicContact CD1-CG2 4.27Å; Y58-N81 HydrophobicContact CD1-CB 3.56Å; Y58-N81 HydrophobicContact CE1-CB 3.52Å; Y58-N81 HydrophobicContact CG-CB 4.45Å; Y58-M119 HydrophobicContact CD2-CE 3.91Å; Y58-M119 HydrophobicContact CE2-CE 3.85Å; Y58-M119 HydrophobicContact CG-CE 4.33Å; Y58-A141 WeakPolarHBondContact OH-CA 3.44Å; Y58-A141 WeakPolarHBondContact OH-CB 3.33Å
59H98.4Very high95.9Very high2 Ų235.6 Ų35.61%0.00919%0.193CC..EExtended strand (participates in β ladder)trans-91.2145.4178.1-163.569.2000111.2H42 F43 T44 L78 T79 Y147 C149 T155H42-H59 AromaticContact CE1-NE2 3.91Å; H42-H59 AromaticContact CG-NE2 3.82Å; H42-H59 AromaticContact ND1-CD2 3.89Å; H42-H59 AromaticContact ND1-CE1 3.75Å; H42-H59 AromaticContact ND1-NE2 2.93Å; H42-H59 PolarHBondContact ND1-NE2 2.84Å; F43-H59 CarbonylContact O-C 3.48Å; F43-H59 VanDerWaalsContact O-CA 3.3Å; F43-H59 WeakPolarHBondContact O-CA 3.35Å; F43-H59 PolarHBondContact O-ND1 3.29Å; T44-H59 PolarHBondContact OG1-ND1 3Å; H59-L78 PolarHBondContact O-N 2.8Å; H59-T79 WeakPolarHBondContact CB-OG1 2.93Å; H59-T79 PolarHBondContact N-OG1 2.98Å; H59-T79 PolarHBondContact O-N 2.88Å; H59-Y147 HydrophobicContact CB-CD1 3.94Å; H59-Y147 HydrophobicContact CB-CE1 3.78Å; H59-C149 PolarHBondContact NE2-SG 2.95Å; H59-C149 VanDerWaalsContact NE2-SG 3.37Å; H59-T155 HydrophobicContact CB-CG2 3.97Å
60G98.1Very high96Very high0 Ų039.6 Ų39.60%021%0.213CC..EExtended strand (participates in β ladder)trans-157.9177.9-174.800000114H42 F43 V76H42-G60 WeakPolarHBondContact CA-O 3.46Å; F43-G60 WeakPolarHBondContact CD1-O 3.48Å; F43-G60 PolarHBondContact N-O 2.9Å; F43-G60 PolarHBondContact O-N 3.5Å; G60-V76 CarbonylContact C-O 3.6Å; G60-V76 WeakPolarHBondContact CA-O 3.28Å
61R97.5Very high96.1Very high73 Ų7336.9 Ų36.928%0.27519%0.194SC..EExtended strand (participates in β ladder)trans-122.5142.2177.6-78.1161.977.1-155.95.9111.2E40 W41 H42 V76 L78E40-R61 IonicContact OE1-CZ 3.4Å; E40-R61 IonicContact OE1-NE 3.97Å; E40-R61 PolarHBondContact OE1-NE 2.93Å; E40-R61 IonicContact OE1-NH2 3.81Å; E40-R61 PolarHBondContact OE1-NH2 3.46Å; E40-R61 IonicContact OE2-CZ 3.24Å; E40-R61 IonicContact OE2-NE 3.52Å; E40-R61 IonicContact OE2-NH2 2.84Å; E40-R61 PolarHBondContact OE2-NH2 3.49Å; W41-R61 CarbonylContact O-C 3.58Å; W41-R61 VanDerWaalsContact O-CA 3.24Å; W41-R61 WeakPolarHBondContact O-CA 3.24Å; H42-R61 VanDerWaalsContact NE2-CG 3.33Å; H42-R61 WeakPolarHBondContact NE2-CG 3.41Å; R61-V76 HydrophobicContact CB-CB 4.48Å; R61-V76 PolarHBondContact N-O 2.96Å; R61-V76 PolarHBondContact O-N 2.71Å; R61-L78 HydrophobicContact CG-CD1 4.01Å
62I97.5Very high96.1Very high2 Ų236.3 Ų36.31%0.0119%0.19CC..EExtended strand (participates in β ladder)trans-113.9123.9168.5-39.4-177000108E40 W41 F43 F64 P73 N74 I108 L112E40-I62 WeakPolarHBondContact CA-O 3.37Å; W41-I62 HydrophobicContact CB-CB 4.3Å; W41-I62 PolarHBondContact N-O 3.2Å; W41-I62 PolarHBondContact O-N 3.35Å; F43-I62 HydrophobicContact CD1-CD1 4.13Å; F43-I62 HydrophobicContact CD1-CG1 3.53Å; F43-I62 HydrophobicContact CE1-CG1 3.96Å; F43-I62 HydrophobicContact CG-CG1 4.46Å; I62-F64 HydrophobicContact CB-CE2 3.72Å; I62-F64 HydrophobicContact CB-CZ 3.84Å; I62-F64 HydrophobicContact CD1-CZ 4.4Å; I62-F64 HydrophobicContact CG2-CD2 4.35Å; I62-F64 HydrophobicContact CG2-CE1 3.89Å; I62-F64 HydrophobicContact CG2-CE2 3.63Å; I62-F64 HydrophobicContact CG2-CZ 3.36Å; I62-P73 HydrophobicContact CG2-CB 3.52Å; I62-P73 HydrophobicContact CG2-CG 4.18Å; I62-N74 WeakPolarHBondContact CA-O 3.17Å; I62-I108 HydrophobicContact CD1-CG2 3.78Å; I62-L112 HydrophobicContact CD1-CD2 4.49Å
63L97.1Very high96.2Very high44 Ų4435.2 Ų35.223%0.2318%0.184CC..EExtended strand (participates in β ladder)trans-113.2108.7-177-52.2174.3000109.2E40 N74 V76E40-L63 HydrophobicContact CB-CD2 4.29Å; E40-L63 HydrophobicContact CG-CD2 3.77Å; E40-L63 WeakPolarHBondContact OE2-CD2 3.5Å; L63-N74 HydrophobicContact CB-CB 4.27Å; L63-N74 PolarHBondContact N-O 2.92Å; L63-N74 PolarHBondContact O-N 3.34Å; L63-N74 PolarHBondContact O-ND2 2.92Å; L63-V76 HydrophobicContact CD1-CG2 4.37Å
64F96.8Very high96.1Very high16 Ų1636.7 Ų36.77%0.0719%0.192CC..  trans-89.8133.2-173.1-63-87.4000111.7L15 F39 W41 I62 Y68 P73 I108L15-F64 HydrophobicContact CD1-CB 4.36Å; L15-F64 HydrophobicContact CD1-CG 4.37Å; L15-F64 HydrophobicContact CD2-CD1 3.76Å; L15-F64 HydrophobicContact CD2-CD2 4.11Å; L15-F64 HydrophobicContact CD2-CE1 3.82Å; L15-F64 HydrophobicContact CD2-CE2 4.19Å; L15-F64 HydrophobicContact CD2-CG 3.91Å; L15-F64 HydrophobicContact CD2-CZ 4.04Å; F39-F64 HydrophobicContact CB-CB 4.42Å; F39-F64 HydrophobicContact CD1-CB 4.05Å; F39-F64 WeakPolarHBondContact O-CD2 3.34Å; F39-F64 PolarHBondContact O-N 3.42Å; W41-F64 HydrophobicContact CB-CE2 3.99Å; W41-F64 AromaticContact CD1-CD2 3.85Å; W41-F64 AromaticContact CD1-CE2 3.34Å; W41-F64 HydrophobicContact CD2-CE2 4.26Å; W41-F64 HydrophobicContact CG-CD2 4.49Å; W41-F64 AromaticContact CG-CE2 3.61Å; W41-F64 HydrophobicContact CG-CE2 3.61Å; W41-F64 HydrophobicContact CG-CZ 4.35Å; W41-F64 AromaticContact NE1-CE2 3.81Å; I62-F64 HydrophobicContact CB-CE2 3.72Å; I62-F64 HydrophobicContact CB-CZ 3.84Å; I62-F64 HydrophobicContact CD1-CZ 4.4Å; I62-F64 HydrophobicContact CG2-CD2 4.35Å; I62-F64 HydrophobicContact CG2-CE1 3.89Å; I62-F64 HydrophobicContact CG2-CE2 3.63Å; I62-F64 HydrophobicContact CG2-CZ 3.36Å; F64-Y68 HydrophobicContact CD1-CD1 4.03Å; F64-Y68 AromaticContact CD1-CD2 3.67Å; F64-Y68 HydrophobicContact CD1-CD2 3.67Å; F64-Y68 HydrophobicContact CD1-CE1 4.17Å; F64-Y68 AromaticContact CD1-CE2 3.85Å; F64-Y68 HydrophobicContact CD1-CE2 3.85Å; F64-Y68 AromaticContact CD1-CG 3.78Å; F64-Y68 HydrophobicContact CD1-CG 3.78Å; F64-Y68 HydrophobicContact CE1-CD2 4.25Å; F64-Y68 HydrophobicContact CE1-CE1 4.26Å; F64-Y68 AromaticContact CE1-CE2 3.94Å; F64-Y68 HydrophobicContact CE1-CE2 3.94Å; F64-Y68 AromaticContact CE1-CZ 3.95Å; F64-P73 HydrophobicContact CD1-CB 3.91Å; F64-P73 HydrophobicContact CE1-CB 3.92Å; F64-P73 HydrophobicContact CE1-CG 4.48Å; F64-I108 HydrophobicContact CE1-CD1 3.92Å; F64-I108 HydrophobicContact CE1-CG1 3.86Å; F64-I108 HydrophobicContact CE2-CD1 4.31Å; F64-I108 HydrophobicContact CZ-CD1 3.42Å; F64-I108 VanDerWaalsContact CZ-CD1 3.42Å; F64-I108 HydrophobicContact CZ-CG1 3.63Å
65P95Very high96Very high24 Ų2431.8 Ų31.816%0.15617%0.169CC..  trans-68.2156.8168.530.7-34.9000110.8E67 Y68 K71 P72P65-E67 PolarHBondContact O-N 3.29Å; P65-Y68 WeakPolarHBondContact O-CB 3.3Å; P65-Y68 PolarHBondContact O-N 3.03Å; P65-Y68 VanDerWaalsContact O-N 3.09Å; P65-K71 HydrophobicContact CB-CB 4.24Å; P65-K71 HydrophobicContact CG-CB 3.63Å; P65-P72 WeakPolarHBondContact CD-O 3.46Å; P65-P72 WeakPolarHBondContact CG-O 3.34Å
66S94Very high96Very high78 Ų7830.7 Ų30.755%0.54516%0.156SC..THydrogen-bonded Turntrans-64.6-20.5178.156.20000113A11A11-S66 WeakPolarHBondContact CB-O 3.23Å
67E94.4Very high96Very high85 Ų8530.7 Ų30.740%0.39716%0.156SC..THydrogen-bonded Turntrans-94.611.9175.9-42.396.1135.400114.1P65 M70 K71P65-E67 PolarHBondContact O-N 3.29Å; E67-M70 WeakPolarHBondContact O-CA 3.29Å; E67-M70 VanDerWaalsContact O-CB 3.3Å; E67-M70 WeakPolarHBondContact O-CB 3.34Å; E67-M70 PolarHBondContact O-N 3.45Å; E67-K71 HydrophobicContact CB-CD 4.25Å; E67-K71 HydrophobicContact CB-CG 4.3Å; E67-K71 HydrophobicContact CG-CD 4.5Å; E67-K71 PolarHBondContact O-N 3.13Å; E67-K71 WeakPolarHBondContact OE1-CE 3.38Å; E67-K71 IonicContact OE1-NZ 2.68Å; E67-K71 PolarHBondContact OE1-NZ 3.26Å; E67-K71 IonicContact OE2-NZ 2.85Å
68Y95.4Very high96Very high2 Ų230.8 Ų30.81%0.00816%0.156CC..THydrogen-bonded Turntrans-56.5141.3170.7-176.3-99.6000110.8A11 R14 L15 E18 F64 P65 W102A11-Y68 WeakPolarHBondContact CA-O 3.38Å; A11-Y68 WeakPolarHBondContact CB-O 3.36Å; R14-Y68 HydrophobicContact CB-CE1 4.44Å; R14-Y68 HydrophobicContact CG-CD1 4.24Å; R14-Y68 HydrophobicContact CG-CE1 3.68Å; L15-Y68 HydrophobicContact CD1-CD1 4.43Å; L15-Y68 HydrophobicContact CD2-CD1 3.74Å; L15-Y68 HydrophobicContact CD2-CE1 3.65Å; L15-Y68 HydrophobicContact CG-CD1 3.89Å; L15-Y68 HydrophobicContact CG-CE1 4.15Å; E18-Y68 PolarHBondContact OE1-OH 2.92Å; F64-Y68 HydrophobicContact CD1-CD1 4.03Å; F64-Y68 AromaticContact CD1-CD2 3.67Å; F64-Y68 HydrophobicContact CD1-CD2 3.67Å; F64-Y68 HydrophobicContact CD1-CE1 4.17Å; F64-Y68 AromaticContact CD1-CE2 3.85Å; F64-Y68 HydrophobicContact CD1-CE2 3.85Å; F64-Y68 AromaticContact CD1-CG 3.78Å; F64-Y68 HydrophobicContact CD1-CG 3.78Å; F64-Y68 HydrophobicContact CE1-CD2 4.25Å; F64-Y68 HydrophobicContact CE1-CE1 4.26Å; F64-Y68 AromaticContact CE1-CE2 3.94Å; F64-Y68 HydrophobicContact CE1-CE2 3.94Å; F64-Y68 AromaticContact CE1-CZ 3.95Å; P65-Y68 WeakPolarHBondContact O-CB 3.3Å; P65-Y68 PolarHBondContact O-N 3.03Å; P65-Y68 VanDerWaalsContact O-N 3.09Å; Y68-W102 HydrophobicContact CD2-CZ2 4.38Å; Y68-W102 AromaticContact CE2-CH2 3.89Å; Y68-W102 HydrophobicContact CE2-CH2 3.89Å; Y68-W102 AromaticContact CE2-CZ2 3.77Å; Y68-W102 HydrophobicContact CE2-CZ2 3.77Å
69P94.9Very high96Very high15 Ų1530.8 Ų30.810%0.09716%0.157CC..THydrogen-bonded Turncis-88.213.10.438.1-37.4000114.4R14 K71 W102 P104R14-P69 HydrophobicContact CG-CB 4.27Å; R14-P69 HydrophobicContact CG-CG 4.03Å; P69-K71 VanDerWaalsContact C-N 3.3Å; P69-W102 PolarHBondContact O-NE1 3.03Å; P69-P104 HydrophobicContact CB-CB 4.44Å; P69-P104 WeakPolarHBondContact O-CA 3.24Å; P69-P104 VanDerWaalsContact O-CB 3.24Å; P69-P104 WeakPolarHBondContact O-CB 3.3Å; P69-P104 WeakPolarHBondContact O-CG 3.3Å
70M94Very high95.9Very high144 Ų14433.7 Ų33.771%0.70918%0.175SC*.THydrogen-bonded Turntrans-74.4-21.9177.8-57.7-58.7179.500112.8E67 P104E67-M70 WeakPolarHBondContact O-CA 3.29Å; E67-M70 VanDerWaalsContact O-CB 3.3Å; E67-M70 WeakPolarHBondContact O-CB 3.34Å; E67-M70 PolarHBondContact O-N 3.45Å; M70-P104 HydrophobicContact SD-CB 4.29Å; M70-P104 HydrophobicContact SD-CG 4.13Å
71K93.7Very high95.8Very high98 Ų9833.8 Ų33.843%0.42618%0.176SC..SBendtrans-116.5146.9168.6-70.4-176.2-176.21730111.3P65 E67 P69P65-K71 HydrophobicContact CB-CB 4.24Å; P65-K71 HydrophobicContact CG-CB 3.63Å; E67-K71 HydrophobicContact CB-CD 4.25Å; E67-K71 HydrophobicContact CB-CG 4.3Å; E67-K71 HydrophobicContact CG-CD 4.5Å; E67-K71 PolarHBondContact O-N 3.13Å; E67-K71 WeakPolarHBondContact OE1-CE 3.38Å; E67-K71 IonicContact OE1-NZ 2.68Å; E67-K71 PolarHBondContact OE1-NZ 3.26Å; E67-K71 IonicContact OE2-NZ 2.85Å; P69-K71 VanDerWaalsContact C-N 3.3Å
72P94Very high95.7Very high8 Ų830.3 Ų30.35%0.05216%0.163CC..PPolyproline II helixtrans-64.6152.6176.123.3-32.5000113.6P65 W102P65-P72 WeakPolarHBondContact CD-O 3.46Å; P65-P72 WeakPolarHBondContact CG-O 3.34Å; P72-W102 VanDerWaalsContact CA-CD2 3.48Å; P72-W102 HydrophobicContact CB-CB 3.88Å; P72-W102 HydrophobicContact CB-CD2 3.54Å; P72-W102 HydrophobicContact CB-CE3 3.55Å; P72-W102 HydrophobicContact CB-CG 3.66Å; P72-W102 HydrophobicContact CB-CZ3 4.34Å; P72-W102 HydrophobicContact CG-CB 3.88Å; P72-W102 HydrophobicContact CG-CD2 4.39Å; P72-W102 HydrophobicContact CG-CG 3.99Å
73P96Very high95.5Very high1 Ų130.2 Ų30.21%0.00616%0.163CC..PPolyproline II helixtrans-72.1163.9168.532.4-34.5000112I62 F64 S95 G96 W102I62-P73 HydrophobicContact CG2-CB 3.52Å; I62-P73 HydrophobicContact CG2-CG 4.18Å; F64-P73 HydrophobicContact CD1-CB 3.91Å; F64-P73 HydrophobicContact CE1-CB 3.92Å; F64-P73 HydrophobicContact CE1-CG 4.48Å; P73-S95 CarbonylContact O-C 3.54Å; P73-S95 WeakPolarHBondContact O-CA 3.11Å; P73-G96 PolarHBondContact O-N 3.34Å; P73-W102 VanDerWaalsContact CD-CZ3 3.49Å; P73-W102 HydrophobicContact CG-CZ3 4.36Å
74N95.1Very high95.3Very high31 Ų3128.2 Ų28.217%0.16615%0.152CC..EExtended strand (participates in β ladder)trans-99.5134.3164.1-52.1-108.6000108.3I62 L63 K89I62-N74 WeakPolarHBondContact CA-O 3.17Å; L63-N74 HydrophobicContact CB-CB 4.27Å; L63-N74 PolarHBondContact N-O 2.92Å; L63-N74 PolarHBondContact O-N 3.34Å; L63-N74 PolarHBondContact O-ND2 2.92Å; N74-K89 HydrophobicContact CB-CD 4.11Å; N74-K89 HydrophobicContact CB-CG 4.3Å; N74-K89 WeakPolarHBondContact OD1-CD 3.1Å; N74-K89 VanDerWaalsContact OD1-CE 3.28Å; N74-K89 WeakPolarHBondContact OD1-CE 3.48Å; N74-K89 PolarHBondContact OD1-NZ 2.96Å
75I95.2Very high95.1Very high2 Ų230.6 Ų30.61%0.0116%0.163CC..EExtended strand (participates in β ladder)trans-105.6140.4177.4-50.3171.2000107.9F43 K89 I90 L92 I94 T111 L115F43-I75 HydrophobicContact CE1-CG2 3.96Å; F43-I75 HydrophobicContact CZ-CG2 3.94Å; I75-K89 WeakPolarHBondContact O-CA 3.41Å; I75-I90 HydrophobicContact CB-CD1 4.21Å; I75-I90 HydrophobicContact CB-CG1 4.36Å; I75-I90 HydrophobicContact CG2-CD1 3.73Å; I75-I90 HydrophobicContact CG2-CG1 4.35Å; I75-I90 PolarHBondContact O-N 2.6Å; I75-L92 HydrophobicContact CD1-CD1 4.36Å; I75-I94 HydrophobicContact CD1-CG2 4.4Å; I75-T111 HydrophobicContact CD1-CG2 3.54Å; I75-T111 HydrophobicContact CG1-CG2 4.23Å; I75-L115 HydrophobicContact CG2-CD2 4.12Å
76V95.8Very high95.2Very high8 Ų832.1 Ų32.15%0.04817%0.172CC..EExtended strand (participates in β ladder)trans-137.2131.4175.51770000108.5G60 R61 L63 L78 K89G60-V76 CarbonylContact C-O 3.6Å; G60-V76 WeakPolarHBondContact CA-O 3.28Å; R61-V76 HydrophobicContact CB-CB 4.48Å; R61-V76 PolarHBondContact N-O 2.96Å; R61-V76 PolarHBondContact O-N 2.71Å; L63-V76 HydrophobicContact CD1-CG2 4.37Å; V76-L78 HydrophobicContact CG1-CD2 4.27Å; V76-K89 HydrophobicContact CG2-CG 4.19Å
77L97Very high95.2Very high0 Ų034.7 Ų34.70%018%0.175CC..EExtended strand (participates in β ladder)trans-93142.5169.7-78.2164000110.5F43 F84 V86 H87 I90F43-L77 HydrophobicContact CE2-CD2 4.1Å; F43-L77 HydrophobicContact CZ-CD2 3.95Å; L77-F84 HydrophobicContact CD1-CB 3.95Å; L77-F84 HydrophobicContact CD1-CD2 3.57Å; L77-F84 HydrophobicContact CD1-CE2 4.46Å; L77-F84 HydrophobicContact CD1-CG 4.14Å; L77-V86 CarbonylContact O-C 3.6Å; L77-V86 WeakPolarHBondContact O-CA 3.47Å; L77-H87 PolarHBondContact O-N 2.78Å; L77-I90 HydrophobicContact CD1-CD1 3.87Å; L77-I90 HydrophobicContact CG-CD1 4.01Å
78L97.7Very high95.2Very high13 Ų1335.9 Ų35.97%0.06818%0.176CC..  trans-110.1-32.5179.3-57176.5000111.7H59 R61 V76 H87 Y147H59-L78 PolarHBondContact O-N 2.8Å; R61-L78 HydrophobicContact CG-CD1 4.01Å; V76-L78 HydrophobicContact CG1-CD2 4.27Å; L78-H87 VanDerWaalsContact CD2-CD2 3.44Å; L78-H87 WeakPolarHBondContact CD2-CD2 3.45Å; L78-Y147 WeakPolarHBondContact CB-OH 3.39Å
79T97.9Very high95.1Very high1 Ų140.2 Ų40.21%0.00620%0.195CC..SBendtrans-80.8128.1176.7-50.10000111.3Y58 H59 N81 Y147Y58-T79 HydrophobicContact CD1-CG2 4.27Å; H59-T79 WeakPolarHBondContact CB-OG1 2.93Å; H59-T79 PolarHBondContact N-OG1 2.98Å; H59-T79 PolarHBondContact O-N 2.88Å; T79-N81 PolarHBondContact O-N 2.79Å; T79-N81 PolarHBondContact O-ND2 3.23Å; T79-Y147 HydrophobicContact CG2-CD2 3.88Å; T79-Y147 HydrophobicContact CG2-CG 3.89Å; T79-Y147 WeakPolarHBondContact OG1-CD1 3.28Å
80P97.4Very high94.7Very high62 Ų6239.6 Ų39.640%0.40319%0.191SC..  trans-56.1131.8172-28.537.7000112.3V86 L140P80-V86 HydrophobicContact CG-CG1 4.27Å; P80-L140 HydrophobicContact CB-CD2 3.95Å
81N96.3Very high94.1Very high2 Ų233 Ų331%0.01116%0.159CC..  trans-143.2-24-167.66279.4000114.6F53 Y58 T79 R83 F84 M119F53-N81 WeakPolarHBondContact CE1-O 3.43Å; Y58-N81 HydrophobicContact CD1-CB 3.56Å; Y58-N81 HydrophobicContact CE1-CB 3.52Å; Y58-N81 HydrophobicContact CG-CB 4.45Å; T79-N81 PolarHBondContact O-N 2.79Å; T79-N81 PolarHBondContact O-ND2 3.23Å; N81-R83 VanDerWaalsContact C-N 3.31Å; N81-R83 PolarHBondContact O-N 3.45Å; N81-R83 PolarHBondContact OD1-N 3.11Å; N81-F84 PolarHBondContact ND2-O 3.07Å; N81-F84 VanDerWaalsContact ND2-O 3.1Å; N81-F84 PolarHBondContact OD1-N 3.42Å; N81-F84 PolarHBondContact OD1-O 2.79Å; N81-M119 HydrophobicContact CB-CE 4.37Å
82G94.4Very high93.5Very high1 Ų128.5 Ų28.51%0.0114%0.14CC..SBendtrans76.87176.800000116.9Q132G82-Q132 PolarHBondContact O-N 2.93Å
83R92.5Very high92.5Very high0 Ų028.3 Ų28.30%014%0.138CC..SBendtrans-108.5-27.7168.1178.558.7-177.878.93.1112.9F53 N81 M119 T121 G123 L130F53-R83 HydrophobicContact CE1-CB 3.78Å; F53-R83 HydrophobicContact CZ-CB 3.73Å; F53-R83 HydrophobicContact CZ-CG 4.34Å; N81-R83 VanDerWaalsContact C-N 3.31Å; N81-R83 PolarHBondContact O-N 3.45Å; N81-R83 PolarHBondContact OD1-N 3.11Å; R83-M119 WeakPolarHBondContact CD-O 3.3Å; R83-M119 WeakPolarHBondContact CG-O 3.32Å; R83-T121 PolarHBondContact NE-O 3.3Å; R83-T121 PolarHBondContact NH2-O 3.34Å; R83-T121 PolarHBondContact NH2-OG1 3.3Å; R83-G123 VanDerWaalsContact CZ-CA 3.47Å; R83-L130 PolarHBondContact O-N 2.99Å
84F93.8Very high91.8Very high2 Ų228.2 Ų28.21%0.00914%0.138CC..BIsolated β-bridgetrans-143.3142.2-176.6-59.4-66.3000112.1L77 N81 I90 L115 M119 G128L77-F84 HydrophobicContact CD1-CB 3.95Å; L77-F84 HydrophobicContact CD1-CD2 3.57Å; L77-F84 HydrophobicContact CD1-CE2 4.46Å; L77-F84 HydrophobicContact CD1-CG 4.14Å; N81-F84 PolarHBondContact ND2-O 3.07Å; N81-F84 VanDerWaalsContact ND2-O 3.1Å; N81-F84 PolarHBondContact OD1-N 3.42Å; N81-F84 PolarHBondContact OD1-O 2.79Å; F84-I90 HydrophobicContact CD1-CG2 3.23Å; F84-I90 HydrophobicContact CD2-CD1 4.45Å; F84-I90 HydrophobicContact CE1-CG2 3.31Å; F84-I90 HydrophobicContact CG-CD1 4.45Å; F84-I90 HydrophobicContact CG-CG2 3.89Å; F84-I90 HydrophobicContact CZ-CG2 4.05Å; F84-L115 HydrophobicContact CE2-CD1 4.24Å; F84-M119 HydrophobicContact CD2-SD 4.18Å; F84-M119 HydrophobicContact CE2-SD 3.94Å; F84-G128 CarbonylContact C-O 3.52Å; F84-G128 VanDerWaalsContact CA-O 3.24Å; F84-G128 WeakPolarHBondContact CA-O 3.46Å
85E93.6Very high91.3Very high65 Ų6526.8 Ų26.830%0.30413%0.131SC..  trans-63130.2173.1-70.6171.2-140.200111.5R88 G128 L130E85-R88 HydrophobicContact CB-CB 4.07Å; E85-R88 IonicContact OE1-NH1 2.93Å; E85-R88 PolarHBondContact OE1-NH1 3.06Å; E85-R88 WeakPolarHBondContact OE2-CD 3.5Å; E85-R88 IonicContact OE2-CZ 3.65Å; E85-R88 IonicContact OE2-NE 3.77Å; E85-R88 IonicContact OE2-NH1 3.92Å; E85-R88 PolarHBondContact OE2-NH1 3.27Å; E85-G128 PolarHBondContact N-O 3.04Å; E85-L130 HydrophobicContact CG-CD1 4.38Å; E85-L130 HydrophobicContact CG-CD2 3.73Å; E85-L130 HydrophobicContact CG-CG 3.93Å
86V96Very high90.4Very high57 Ų5728.1 Ų28.135%0.34515%0.145SC..THydrogen-bonded Turntrans-72.3149.6176.2-66.80000111.7L77 P80 R88L77-V86 CarbonylContact O-C 3.6Å; L77-V86 WeakPolarHBondContact O-CA 3.47Å; P80-V86 HydrophobicContact CG-CG1 4.27Å; V86-R88 PolarHBondContact O-N 3.29Å
87H94.8Very high89.4Confident131 Ų13130.5 Ų30.561%0.60616%0.155SC*.THydrogen-bonded Turntrans62.8-2.7-178.5-52.393.9000115.8L77 L78L77-H87 PolarHBondContact O-N 2.78Å; L78-H87 VanDerWaalsContact CD2-CD2 3.44Å; L78-H87 WeakPolarHBondContact CD2-CD2 3.45Å
88R93.5Very high88.4Confident110 Ų11031 Ų3142%0.41516%0.157SC..SBendtrans-92.8151.1172.9-167.2171.7178.3-174.80.8111.3E85 V86 I90 I127E85-R88 HydrophobicContact CB-CB 4.07Å; E85-R88 IonicContact OE1-NH1 2.93Å; E85-R88 PolarHBondContact OE1-NH1 3.06Å; E85-R88 WeakPolarHBondContact OE2-CD 3.5Å; E85-R88 IonicContact OE2-CZ 3.65Å; E85-R88 IonicContact OE2-NE 3.77Å; E85-R88 IonicContact OE2-NH1 3.92Å; E85-R88 PolarHBondContact OE2-NH1 3.27Å; V86-R88 PolarHBondContact O-N 3.29Å; R88-I90 PolarHBondContact O-N 3.36Å; R88-I127 VanDerWaalsContact NH2-CG2 3.32Å
89K92.5Very high87.4Confident93 Ų9334.2 Ų34.240%0.40418%0.179SC..BIsolated β-bridgetrans-69.6125.7169.5-64.3-179.8171.5-167.50109.7N74 I75 V76N74-K89 HydrophobicContact CB-CD 4.11Å; N74-K89 HydrophobicContact CB-CG 4.3Å; N74-K89 WeakPolarHBondContact OD1-CD 3.1Å; N74-K89 VanDerWaalsContact OD1-CE 3.28Å; N74-K89 WeakPolarHBondContact OD1-CE 3.48Å; N74-K89 PolarHBondContact OD1-NZ 2.96Å; I75-K89 WeakPolarHBondContact O-CA 3.41Å; V76-K89 HydrophobicContact CG2-CG 4.19Å
90I87.4Confident86.7Confident2 Ų239 Ų391%0.0120%0.202CC..PPolyproline II helixtrans-79.3137.9177.3-27.2175.7000110.2I75 L77 F84 R88 S95 H97 L115I75-I90 HydrophobicContact CB-CD1 4.21Å; I75-I90 HydrophobicContact CB-CG1 4.36Å; I75-I90 HydrophobicContact CG2-CD1 3.73Å; I75-I90 HydrophobicContact CG2-CG1 4.35Å; I75-I90 PolarHBondContact O-N 2.6Å; L77-I90 HydrophobicContact CD1-CD1 3.87Å; L77-I90 HydrophobicContact CG-CD1 4.01Å; F84-I90 HydrophobicContact CD1-CG2 3.23Å; F84-I90 HydrophobicContact CD2-CD1 4.45Å; F84-I90 HydrophobicContact CE1-CG2 3.31Å; F84-I90 HydrophobicContact CG-CD1 4.45Å; F84-I90 HydrophobicContact CG-CG2 3.89Å; F84-I90 HydrophobicContact CZ-CG2 4.05Å; R88-I90 PolarHBondContact O-N 3.36Å; I90-S95 PolarHBondContact O-OG 2.8Å; I90-H97 VanDerWaalsContact C-CE1 3.48Å; I90-H97 PolarHBondContact O-CE1 3.22Å; I90-H97 PolarHBondContact O-ND1 3.01Å; I90-L115 HydrophobicContact CD1-CD1 3.97Å
91C82.6Confident86.1Confident7 Ų737.5 Ų37.55%0.04719%0.192CC..PPolyproline II helixtrans-87.4117.6163.4-176.50000111.7H97 H98 I127C91-H97 WeakPolarHBondContact CA-ND1 3.48Å; C91-H97 HydrophobicContact CB-CB 4.1Å; C91-H97 VanDerWaalsContact SG-CB 3.54Å; C91-H98 PolarHBondContact SG-CD2 3.39Å; C91-H98 PolarHBondContact SG-NE2 3.27Å; C91-I127 HydrophobicContact CB-CB 3.61Å; C91-I127 HydrophobicContact CB-CD1 4.28Å; C91-I127 HydrophobicContact CB-CG1 3.9Å; C91-I127 PolarHBondContact N-O 3.26Å
92L80.2Confident85.8Confident3 Ų338.2 Ų38.22%0.01620%0.195CC..  trans-139.1158.7164.9-61.6171.9000107.4I75 I94 S95 L115 F118 M182I75-L92 HydrophobicContact CD1-CD1 4.36Å; L92-I94 HydrophobicContact CB-CG2 4.04Å; L92-I94 HydrophobicContact CD1-CG2 4.42Å; L92-I94 PolarHBondContact O-N 3.46Å; L92-I94 VanDerWaalsContact O-N 3.17Å; L92-S95 PolarHBondContact N-OG 2.96Å; L92-S95 WeakPolarHBondContact O-CA 3.06Å; L92-S95 VanDerWaalsContact O-CB 3.28Å; L92-S95 WeakPolarHBondContact O-CB 3.46Å; L92-S95 PolarHBondContact O-N 3.13Å; L92-S95 PolarHBondContact O-OG 3.47Å; L92-L115 HydrophobicContact CD1-CD1 3.86Å; L92-F118 HydrophobicContact CD1-CD2 3.75Å; L92-F118 HydrophobicContact CD1-CE2 4.27Å; L92-F118 HydrophobicContact CD2-CB 4.3Å; L92-F118 HydrophobicContact CD2-CD2 3.63Å; L92-F118 HydrophobicContact CD2-CE2 4.18Å; L92-F118 HydrophobicContact CD2-CG 4.02Å; L92-F118 HydrophobicContact CG-CD2 4.23Å; L92-M182 HydrophobicContact CD2-CG 4.23Å; L92-M182 HydrophobicContact CD2-SD 3.68Å
93S73.6Confident85.6Confident3 Ų344.6 Ų44.62%0.02122%0.219CC..THydrogen-bonded Turntrans-68-11.3177.250.80000114.6S101 I180 S181S93-S101 WeakPolarHBondContact CA-OG 3.33Å; S93-S101 VanDerWaalsContact CB-OG 3.29Å; S93-S101 WeakPolarHBondContact CB-OG 3.29Å; S93-S101 PolarHBondContact O-OG 3.49Å; S93-I180 WeakPolarHBondContact OG-CG2 3.48Å; S93-S181 WeakPolarHBondContact CB-O 3.25Å; S93-S181 PolarHBondContact OG-O 3.11Å
94I81.4Confident85.6Confident0 Ų046.7 Ų46.70%023%0.232CC..THydrogen-bonded Turntrans-91.82.1169.3-164.6151.3000113.3I75 L92 W102 W106 T110 T111 I180I75-I94 HydrophobicContact CD1-CG2 4.4Å; L92-I94 HydrophobicContact CB-CG2 4.04Å; L92-I94 HydrophobicContact CD1-CG2 4.42Å; L92-I94 PolarHBondContact O-N 3.46Å; L92-I94 VanDerWaalsContact O-N 3.17Å; I94-W102 HydrophobicContact CD1-CZ3 4.47Å; I94-W102 HydrophobicContact CG1-CE3 4.05Å; I94-W102 HydrophobicContact CG1-CZ3 3.69Å; I94-W106 HydrophobicContact CB-CE3 4.29Å; I94-W106 HydrophobicContact CB-CZ3 4.2Å; I94-W106 HydrophobicContact CD1-CB 4.16Å; I94-W106 HydrophobicContact CD1-CD2 3.95Å; I94-W106 HydrophobicContact CD1-CE3 3.75Å; I94-W106 HydrophobicContact CD1-CG 4.16Å; I94-W106 HydrophobicContact CD1-CZ3 4.38Å; I94-W106 HydrophobicContact CG1-CD2 4.44Å; I94-W106 HydrophobicContact CG1-CE3 3.73Å; I94-W106 HydrophobicContact CG1-CZ3 4.16Å; I94-T110 HydrophobicContact CD1-CG2 4.42Å; I94-T111 HydrophobicContact CD1-CG2 4.45Å; I94-T111 HydrophobicContact CG1-CG2 4.25Å; I94-T111 HydrophobicContact CG2-CG2 4.39Å; I94-I180 HydrophobicContact CB-CG2 4.06Å; I94-I180 HydrophobicContact CD1-CD1 3.71Å; I94-I180 HydrophobicContact CG2-CG2 4.41Å
95S83.6Confident85.6Confident1 Ų149.8 Ų49.81%0.00725%0.254CS..SBendtrans-109.5168.1-175.9820000113.8P73 I90 L92 H97 H98P73-S95 CarbonylContact O-C 3.54Å; P73-S95 WeakPolarHBondContact O-CA 3.11Å; I90-S95 PolarHBondContact O-OG 2.8Å; L92-S95 PolarHBondContact N-OG 2.96Å; L92-S95 WeakPolarHBondContact O-CA 3.06Å; L92-S95 VanDerWaalsContact O-CB 3.28Å; L92-S95 WeakPolarHBondContact O-CB 3.46Å; L92-S95 PolarHBondContact O-N 3.13Å; L92-S95 PolarHBondContact O-OG 3.47Å; S95-H97 PolarHBondContact O-N 3.14Å; S95-H97 PolarHBondContact OG-ND1 3.33Å; S95-H98 PolarHBondContact O-N 3.04Å
96G76.1Confident85.5Confident30 Ų3048 Ų4831%0.30924%0.244SC..THydrogen-bonded Turntrans-48.6-12.8176.600000118.3P73P73-G96 PolarHBondContact O-N 3.34Å
97H76Confident85.5Confident58 Ų5846 Ų4627%0.26923%0.233SC..THydrogen-bonded Turntrans-83.1-28-178.8-60.596.7000113.8I90 C91 S95 P99I90-H97 VanDerWaalsContact C-CE1 3.48Å; I90-H97 PolarHBondContact O-CE1 3.22Å; I90-H97 PolarHBondContact O-ND1 3.01Å; C91-H97 WeakPolarHBondContact CA-ND1 3.48Å; C91-H97 HydrophobicContact CB-CB 4.1Å; C91-H97 VanDerWaalsContact SG-CB 3.54Å; S95-H97 PolarHBondContact O-N 3.14Å; S95-H97 PolarHBondContact OG-ND1 3.33Å; H97-P99 VanDerWaalsContact C-CD 3.48Å; H97-P99 WeakPolarHBondContact O-CD 3.41Å
98H74.4Confident85.5Confident10 Ų1039.8 Ų39.85%0.04620%0.204CC..  trans-123.571.7-178.8-67.1-68.9000111.2C91 S95 E100 S101 W102 F188C91-H98 PolarHBondContact SG-CD2 3.39Å; C91-H98 PolarHBondContact SG-NE2 3.27Å; S95-H98 PolarHBondContact O-N 3.04Å; H98-E100 WeakPolarHBondContact CA-OE2 3.41Å; H98-E100 IonicContact CE1-OE1 3.67Å; H98-E100 IonicContact CG-OE1 3.77Å; H98-E100 IonicContact ND1-OE1 2.76Å; H98-E100 PolarHBondContact ND1-OE1 2.95Å; H98-E100 PolarHBondContact O-N 2.93Å; H98-E100 VanDerWaalsContact O-N 3.15Å; H98-S101 WeakPolarHBondContact CB-OG 3.47Å; H98-S101 PolarHBondContact O-N 2.93Å; H98-S101 PolarHBondContact O-OG 2.97Å; H98-S101 VanDerWaalsContact O-OG 3.11Å; H98-W102 PolarHBondContact O-N 2.83Å; H98-F188 AromaticContact CE1-CD2 3.6Å; H98-F188 AromaticContact CE1-CG 3.85Å; H98-F188 AromaticContact ND1-CD2 3.55Å
99P78.2Confident85.7Confident81 Ų8136.5 Ų36.553%0.52619%0.192SC..THydrogen-bonded Turntrans-60.3-20.2176.427.6-36.3000113.3H97H97-P99 VanDerWaalsContact C-CD 3.48Å; H97-P99 WeakPolarHBondContact O-CD 3.41Å
100E82.9Confident85.8Confident102 Ų10233.8 Ų33.848%0.47718%0.183SC..THydrogen-bonded Turntrans-75.3-27.3176.670.4-75.517800114.5H98 F188H98-E100 WeakPolarHBondContact CA-OE2 3.41Å; H98-E100 IonicContact CE1-OE1 3.67Å; H98-E100 IonicContact CG-OE1 3.77Å; H98-E100 IonicContact ND1-OE1 2.76Å; H98-E100 PolarHBondContact ND1-OE1 2.95Å; H98-E100 PolarHBondContact O-N 2.93Å; H98-E100 VanDerWaalsContact O-N 3.15Å; E100-F188 VanDerWaalsContact OE1-CD2 3.29Å; E100-F188 WeakPolarHBondContact OE1-CD2 3.35Å; E100-F188 VanDerWaalsContact OE1-CE2 3.31Å; E100-F188 WeakPolarHBondContact OE1-CE2 3.33Å
101S83.8Confident86.1Confident29 Ų2933.9 Ų33.920%0.20318%0.184CC..THydrogen-bonded Turntrans-93.7-16.8176.456.10000113.4S93 H98 R103 W106S93-S101 WeakPolarHBondContact CA-OG 3.33Å; S93-S101 VanDerWaalsContact CB-OG 3.29Å; S93-S101 WeakPolarHBondContact CB-OG 3.29Å; S93-S101 PolarHBondContact O-OG 3.49Å; H98-S101 WeakPolarHBondContact CB-OG 3.47Å; H98-S101 PolarHBondContact O-N 2.93Å; H98-S101 PolarHBondContact O-OG 2.97Å; H98-S101 VanDerWaalsContact O-OG 3.11Å; S101-R103 PolarHBondContact O-N 3.49Å; S101-W106 VanDerWaalsContact O-CH2 3.27Å; S101-W106 WeakPolarHBondContact O-CH2 3.35Å; S101-W106 WeakPolarHBondContact O-CZ3 3.5Å
102W89.8Confident86.8Confident18 Ų1833.6 Ų33.67%0.06818%0.182CC..  trans-61.6131.1179.7171.5-101.9000112.7Y68 P69 P72 P73 I94 H98 W106Y68-W102 HydrophobicContact CD2-CZ2 4.38Å; Y68-W102 AromaticContact CE2-CH2 3.89Å; Y68-W102 HydrophobicContact CE2-CH2 3.89Å; Y68-W102 AromaticContact CE2-CZ2 3.77Å; Y68-W102 HydrophobicContact CE2-CZ2 3.77Å; P69-W102 PolarHBondContact O-NE1 3.03Å; P72-W102 VanDerWaalsContact CA-CD2 3.48Å; P72-W102 HydrophobicContact CB-CB 3.88Å; P72-W102 HydrophobicContact CB-CD2 3.54Å; P72-W102 HydrophobicContact CB-CE3 3.55Å; P72-W102 HydrophobicContact CB-CG 3.66Å; P72-W102 HydrophobicContact CB-CZ3 4.34Å; P72-W102 HydrophobicContact CG-CB 3.88Å; P72-W102 HydrophobicContact CG-CD2 4.39Å; P72-W102 HydrophobicContact CG-CG 3.99Å; P73-W102 VanDerWaalsContact CD-CZ3 3.49Å; P73-W102 HydrophobicContact CG-CZ3 4.36Å; I94-W102 HydrophobicContact CD1-CZ3 4.47Å; I94-W102 HydrophobicContact CG1-CE3 4.05Å; I94-W102 HydrophobicContact CG1-CZ3 3.69Å; H98-W102 PolarHBondContact O-N 2.83Å; W102-W106 HydrophobicContact CD2-CE3 4.4Å; W102-W106 AromaticContact CE3-CE3 3.76Å; W102-W106 HydrophobicContact CE3-CE3 3.76Å; W102-W106 HydrophobicContact CE3-CZ3 4.35Å; W102-W106 HydrophobicContact CH2-CB 4.16Å; W102-W106 HydrophobicContact CZ3-CB 4.22Å; W102-W106 HydrophobicContact CZ3-CE3 4.08Å
103R91.1Very high87.5Confident135 Ų13533.6 Ų33.651%0.50918%0.182SC..  trans-109121172.1-61.7-177.1171.1-172.8-1.8110.5S101 S105 W106 W297S101-R103 PolarHBondContact O-N 3.49Å; R103-S105 PolarHBondContact O-N 2.99Å; R103-W106 HydrophobicContact CB-CD2 3.78Å; R103-W106 HydrophobicContact CB-CE3 4.05Å; R103-W106 HydrophobicContact CB-CG 4.17Å; R103-W106 HydrophobicContact CB-CZ2 4.31Å; R103-W106 HydrophobicContact CB-CZ3 4.45Å; R103-W106 HydrophobicContact CG-CD2 4.35Å; R103-W106 HydrophobicContact CG-CH2 4.17Å; R103-W106 HydrophobicContact CG-CZ2 3.95Å; R103-W106 HydrophobicContact CG-CZ3 4.46Å; R103-W106 WeakPolarHBondContact O-CB 3.38Å; R103-W106 PolarHBondContact O-N 3.37Å; R103-W297 HydrophobicContact CB-CH2 4.26Å; R103-W297 HydrophobicContact CG-CH2 4.24Å
104P92.7Very high88.5Confident44 Ų4433.5 Ų33.529%0.28618%0.181SC..THydrogen-bonded Turntrans-58.4-11.6174-27.836.4000115.4R14 P69 M70R14-P104 PolarHBondContact NH1-O 3.19Å; P69-P104 HydrophobicContact CB-CB 4.44Å; P69-P104 WeakPolarHBondContact O-CA 3.24Å; P69-P104 VanDerWaalsContact O-CB 3.24Å; P69-P104 WeakPolarHBondContact O-CB 3.3Å; P69-P104 WeakPolarHBondContact O-CG 3.3Å; M70-P104 HydrophobicContact SD-CB 4.29Å; M70-P104 HydrophobicContact SD-CG 4.13Å
105S92.5Very high89.1Confident66 Ų6633.5 Ų33.546%0.46218%0.181SC..THydrogen-bonded Turntrans-74.4-25171.258.70000113.9R103 W297R103-S105 PolarHBondContact O-N 2.99Å; S105-W297 WeakPolarHBondContact OG-CZ3 3.44Å
106W93.1Very high89.6Confident27 Ų2733.5 Ų33.510%0.10218%0.181CC..  trans-69140.6178.9-66.3-32000110.8R14 I94 S101 W102 R103 T110 I180R14-W106 PolarHBondContact NH2-O 3.23Å; I94-W106 HydrophobicContact CB-CE3 4.29Å; I94-W106 HydrophobicContact CB-CZ3 4.2Å; I94-W106 HydrophobicContact CD1-CB 4.16Å; I94-W106 HydrophobicContact CD1-CD2 3.95Å; I94-W106 HydrophobicContact CD1-CE3 3.75Å; I94-W106 HydrophobicContact CD1-CG 4.16Å; I94-W106 HydrophobicContact CD1-CZ3 4.38Å; I94-W106 HydrophobicContact CG1-CD2 4.44Å; I94-W106 HydrophobicContact CG1-CE3 3.73Å; I94-W106 HydrophobicContact CG1-CZ3 4.16Å; S101-W106 VanDerWaalsContact O-CH2 3.27Å; S101-W106 WeakPolarHBondContact O-CH2 3.35Å; S101-W106 WeakPolarHBondContact O-CZ3 3.5Å; W102-W106 HydrophobicContact CD2-CE3 4.4Å; W102-W106 AromaticContact CE3-CE3 3.76Å; W102-W106 HydrophobicContact CE3-CE3 3.76Å; W102-W106 HydrophobicContact CE3-CZ3 4.35Å; W102-W106 HydrophobicContact CH2-CB 4.16Å; W102-W106 HydrophobicContact CZ3-CB 4.22Å; W102-W106 HydrophobicContact CZ3-CE3 4.08Å; R103-W106 HydrophobicContact CB-CD2 3.78Å; R103-W106 HydrophobicContact CB-CE3 4.05Å; R103-W106 HydrophobicContact CB-CG 4.17Å; R103-W106 HydrophobicContact CB-CZ2 4.31Å; R103-W106 HydrophobicContact CB-CZ3 4.45Å; R103-W106 HydrophobicContact CG-CD2 4.35Å; R103-W106 HydrophobicContact CG-CH2 4.17Å; R103-W106 HydrophobicContact CG-CZ2 3.95Å; R103-W106 HydrophobicContact CG-CZ3 4.46Å; R103-W106 WeakPolarHBondContact O-CB 3.38Å; R103-W106 PolarHBondContact O-N 3.37Å; W106-T110 HydrophobicContact CB-CG2 4.46Å; W106-T110 HydrophobicContact CG-CG2 4.23Å; W106-I180 HydrophobicContact CH2-CG1 4.02Å; W106-I180 HydrophobicContact CH2-CG2 4.42Å; W106-I180 HydrophobicContact CZ2-CD1 4.19Å; W106-I180 HydrophobicContact CZ2-CG1 3.62Å
107S94.5Very high90.4Very high16 Ų1632.3 Ų32.311%0.11217%0.168CC..  trans-106.3172.7177.8630000111.4E18 R109 T110 T111E18-S107 WeakPolarHBondContact OE2-CA 3.33Å; E18-S107 VanDerWaalsContact OE2-CB 3.32Å; E18-S107 WeakPolarHBondContact OE2-CB 3.35Å; S107-R109 PolarHBondContact O-N 2.06Å; S107-R109 WeakPolarHBondContact OG-CB 3.13Å; S107-R109 PolarHBondContact OG-N 3.25Å; S107-T110 PolarHBondContact O-N 2.99Å; S107-T110 PolarHBondContact OG-N 3.17Å; S107-T110 PolarHBondContact OG-OG1 2.93Å; S107-T111 WeakPolarHBondContact O-CB 3.35Å; S107-T111 PolarHBondContact O-N 3.46Å; S107-T111 PolarHBondContact O-OG1 2.89Å
108I96.8Very high91.2Very high1 Ų129.8 Ų29.81%0.00516%0.157CC..Hα-helixtrans-56.2-38.6168.4-63.4169.1000109.6L15 E18 L22 A31 W41 I62 F64 T111 L112L15-I108 HydrophobicContact CD2-CD1 4.18Å; E18-I108 HydrophobicContact CB-CD1 4.23Å; E18-I108 VanDerWaalsContact OE2-CB 3.31Å; E18-I108 WeakPolarHBondContact OE2-CB 3.47Å; E18-I108 VanDerWaalsContact OE2-CG1 3.23Å; E18-I108 WeakPolarHBondContact OE2-CG1 3.5Å; E18-I108 PolarHBondContact OE2-N 3.07Å; L22-I108 HydrophobicContact CD1-CB 3.65Å; L22-I108 HydrophobicContact CD1-CG2 3.46Å; L22-I108 VanDerWaalsContact CD1-CG2 3.46Å; A31-I108 HydrophobicContact CB-CG2 4.35Å; W41-I108 HydrophobicContact CD2-CD1 3.96Å; W41-I108 HydrophobicContact CE3-CD1 3.91Å; W41-I108 HydrophobicContact CE3-CG2 4.48Å; W41-I108 HydrophobicContact CH2-CD1 3.52Å; W41-I108 HydrophobicContact CZ2-CD1 3.6Å; W41-I108 HydrophobicContact CZ3-CD1 3.71Å; W41-I108 HydrophobicContact CZ3-CG2 4.41Å; I62-I108 HydrophobicContact CD1-CG2 3.78Å; F64-I108 HydrophobicContact CE1-CD1 3.92Å; F64-I108 HydrophobicContact CE1-CG1 3.86Å; F64-I108 HydrophobicContact CE2-CD1 4.31Å; F64-I108 HydrophobicContact CZ-CD1 3.42Å; F64-I108 VanDerWaalsContact CZ-CD1 3.42Å; F64-I108 HydrophobicContact CZ-CG1 3.63Å; I108-T111 WeakPolarHBondContact O-CB 3.44Å; I108-T111 PolarHBondContact O-N 3.43Å; I108-T111 VanDerWaalsContact O-N 3.16Å; I108-L112 HydrophobicContact CG2-CD1 3.93Å; I108-L112 HydrophobicContact CG2-CG 4.36Å; I108-L112 VanDerWaalsContact O-CG 3.3Å; I108-L112 WeakPolarHBondContact O-CG 3.35Å; I108-L112 PolarHBondContact O-N 2.88Å
109R96.1Very high92Very high41 Ų4129.3 Ų29.316%0.15516%0.155CC..Hα-helixtrans-56.6-52.5172.8-174.7174.5-176.2-84-9.5112L22 Y29 S107 T111 L112 L113 E172L22-R109 HydrophobicContact CD2-CB 4.23Å; Y29-R109 WeakPolarHBondContact OH-CD 3.45Å; Y29-R109 WeakPolarHBondContact OH-CG 3.48Å; Y29-R109 PolarHBondContact OH-NE 2.95Å; S107-R109 PolarHBondContact O-N 2.06Å; S107-R109 WeakPolarHBondContact OG-CB 3.13Å; S107-R109 PolarHBondContact OG-N 3.25Å; R109-T111 PolarHBondContact O-N 3.21Å; R109-L112 PolarHBondContact O-N 3.39Å; R109-L113 HydrophobicContact CG-CD1 4.16Å; R109-L113 PolarHBondContact O-N 3.25Å; R109-E172 IonicContact CZ-OE1 2.62Å; R109-E172 IonicContact CZ-OE2 2.82Å; R109-E172 IonicContact NH1-OE1 3.83Å; R109-E172 PolarHBondContact NH1-OE1 2.87Å; R109-E172 IonicContact NH1-OE2 2.76Å; R109-E172 IonicContact NH2-OE1 2.8Å; R109-E172 PolarHBondContact NH2-OE1 2.93Å; R109-E172 IonicContact NH2-OE2 2.7Å; R109-E172 PolarHBondContact NH2-OE2 2.92Å
110T94.4Very high92.7Very high35 Ų3528.4 Ų28.422%0.21515%0.148CC..Hα-helixtrans-59.9-37.8176.1-45.90000111.6I94 W106 S107 A114 I180I94-T110 HydrophobicContact CD1-CG2 4.42Å; W106-T110 HydrophobicContact CB-CG2 4.46Å; W106-T110 HydrophobicContact CG-CG2 4.23Å; S107-T110 PolarHBondContact O-N 2.99Å; S107-T110 PolarHBondContact OG-N 3.17Å; S107-T110 PolarHBondContact OG-OG1 2.93Å; T110-A114 VanDerWaalsContact O-CB 3.27Å; T110-A114 WeakPolarHBondContact O-CB 3.48Å; T110-A114 PolarHBondContact O-N 3.22Å; T110-I180 HydrophobicContact CG2-CD1 3.99Å
111T94.4Very high92.9Very high4 Ų425.6 Ų25.63%0.02514%0.138CC..Hα-helixtrans-64.7-41.1-179.8-52.90000112I75 I94 S107 I108 R109 L115I75-T111 HydrophobicContact CD1-CG2 3.54Å; I75-T111 HydrophobicContact CG1-CG2 4.23Å; I94-T111 HydrophobicContact CD1-CG2 4.45Å; I94-T111 HydrophobicContact CG1-CG2 4.25Å; I94-T111 HydrophobicContact CG2-CG2 4.39Å; S107-T111 WeakPolarHBondContact O-CB 3.35Å; S107-T111 PolarHBondContact O-N 3.46Å; S107-T111 PolarHBondContact O-OG1 2.89Å; I108-T111 WeakPolarHBondContact O-CB 3.44Å; I108-T111 PolarHBondContact O-N 3.43Å; I108-T111 VanDerWaalsContact O-N 3.16Å; R109-T111 PolarHBondContact O-N 3.21Å; T111-L115 WeakPolarHBondContact O-CB 3.26Å; T111-L115 PolarHBondContact O-N 3.48Å
112L96.6Very high92.8Very high2 Ų226.9 Ų26.91%0.0115%0.147CC..Hα-helixtrans-71.7-44177.9-66.6166.5000111.8Y29 A31 F43 I45 I62 I108 R109 L115 I116Y29-L112 HydrophobicContact CD2-CD1 3.82Å; Y29-L112 HydrophobicContact CG-CB 4.21Å; Y29-L112 HydrophobicContact CG-CD1 4.18Å; A31-L112 HydrophobicContact CB-CD1 3.79Å; F43-L112 HydrophobicContact CB-CD2 3.78Å; F43-L112 HydrophobicContact CD1-CD2 4.41Å; F43-L112 HydrophobicContact CD2-CD2 3.55Å; F43-L112 HydrophobicContact CE2-CD2 4.18Å; F43-L112 HydrophobicContact CG-CD2 3.67Å; I45-L112 HydrophobicContact CG2-CB 4.45Å; I45-L112 HydrophobicContact CG2-CD2 3.92Å; I62-L112 HydrophobicContact CD1-CD2 4.49Å; I108-L112 HydrophobicContact CG2-CD1 3.93Å; I108-L112 HydrophobicContact CG2-CG 4.36Å; I108-L112 VanDerWaalsContact O-CG 3.3Å; I108-L112 WeakPolarHBondContact O-CG 3.35Å; I108-L112 PolarHBondContact O-N 2.88Å; R109-L112 PolarHBondContact O-N 3.39Å; L112-L115 PolarHBondContact O-N 3.25Å; L112-I116 WeakPolarHBondContact O-CD1 3.27Å; L112-I116 VanDerWaalsContact O-CG1 3.29Å; L112-I116 WeakPolarHBondContact O-CG1 3.44Å; L112-I116 PolarHBondContact O-N 3.06Å
113L95.6Very high92.1Very high3 Ų326.1 Ų26.12%0.01614%0.144CC..Hα-helixtrans-60.6-46.5175.7-75.5171.7000111.8Y29 R109 L115 I116 G117 E172 A173 A176Y29-L113 HydrophobicContact CD1-CD2 4.25Å; Y29-L113 HydrophobicContact CE1-CD2 3.98Å; Y29-L113 HydrophobicContact CE1-CG 4.15Å; R109-L113 HydrophobicContact CG-CD1 4.16Å; R109-L113 PolarHBondContact O-N 3.25Å; L113-L115 PolarHBondContact O-N 3.27Å; L113-I116 WeakPolarHBondContact O-CB 3.33Å; L113-I116 PolarHBondContact O-N 2.92Å; L113-G117 PolarHBondContact O-N 3.38Å; L113-E172 HydrophobicContact CD1-CG 4.12Å; L113-A173 HydrophobicContact CB-CB 4.48Å; L113-A173 HydrophobicContact CD2-CB 4Å; L113-A173 WeakPolarHBondContact O-CB 2.86Å; L113-A176 HydrophobicContact CB-CB 3.99Å
114A93.6Very high91.3Very high0 Ų024.8 Ų24.80%015%0.151CC..Hα-helixtrans-61.9-43.8175.600000111.8T110 I116 G117 F118 A176 I180T110-A114 VanDerWaalsContact O-CB 3.27Å; T110-A114 WeakPolarHBondContact O-CB 3.48Å; T110-A114 PolarHBondContact O-N 3.22Å; A114-I116 VanDerWaalsContact C-N 3.3Å; A114-I116 PolarHBondContact O-N 3.11Å; A114-G117 PolarHBondContact O-N 3.17Å; A114-F118 HydrophobicContact CB-CD2 4.39Å; A114-F118 HydrophobicContact CB-CE2 3.75Å; A114-F118 HydrophobicContact CB-CZ 4.34Å; A114-F118 WeakPolarHBondContact O-CD2 3.19Å; A114-F118 WeakPolarHBondContact O-CE2 3.42Å; A114-F118 VanDerWaalsContact O-CG 3.28Å; A114-F118 WeakPolarHBondContact O-CG 3.12Å; A114-F118 PolarHBondContact O-N 3.33Å; A114-A176 HydrophobicContact CB-CB 4.45Å; A114-I180 HydrophobicContact CB-CD1 3.67Å
115L94.3Very high90.3Very high1 Ų124.6 Ų24.61%0.00516%0.157CC..Hα-helixtrans-58.6-40.1175.9-179.164.3000112.5F43 I45 I75 F84 I90 L92 T111 L112 L113 F118 M119F43-L115 HydrophobicContact CE2-CD2 3.62Å; F43-L115 HydrophobicContact CZ-CD2 3.61Å; I45-L115 HydrophobicContact CD1-CD2 3.9Å; I45-L115 HydrophobicContact CD1-CG 3.87Å; I75-L115 HydrophobicContact CG2-CD2 4.12Å; F84-L115 HydrophobicContact CE2-CD1 4.24Å; I90-L115 HydrophobicContact CD1-CD1 3.97Å; L92-L115 HydrophobicContact CD1-CD1 3.86Å; T111-L115 WeakPolarHBondContact O-CB 3.26Å; T111-L115 PolarHBondContact O-N 3.48Å; L112-L115 PolarHBondContact O-N 3.25Å; L113-L115 PolarHBondContact O-N 3.27Å; L115-F118 PolarHBondContact O-N 3.33Å; L115-M119 WeakPolarHBondContact O-CG 3.44Å; L115-M119 PolarHBondContact O-N 3.47Å
116I95.5Very high89.5Confident1 Ų122.2 Ų22.21%0.00514%0.141CC..Hα-helixtrans-60.7-52.1174.5-70.8161.7000110.2L28 Y29 I45 P48 L112 L113 A114 F118 M119 A173L28-I116 HydrophobicContact CB-CD1 4.06Å; Y29-I116 HydrophobicContact CD1-CD1 4.36Å; I45-I116 HydrophobicContact CB-CD1 4.08Å; I45-I116 HydrophobicContact CB-CG1 3.79Å; I45-I116 HydrophobicContact CD1-CG1 3.93Å; I45-I116 HydrophobicContact CG1-CG1 4.43Å; I45-I116 HydrophobicContact CG2-CD1 3.93Å; I45-I116 HydrophobicContact CG2-CG1 3.87Å; P48-I116 HydrophobicContact CG-CG2 3.79Å; P48-I116 WeakPolarHBondContact CG-O 3.41Å; L112-I116 WeakPolarHBondContact O-CD1 3.27Å; L112-I116 VanDerWaalsContact O-CG1 3.29Å; L112-I116 WeakPolarHBondContact O-CG1 3.44Å; L112-I116 PolarHBondContact O-N 3.06Å; L113-I116 WeakPolarHBondContact O-CB 3.33Å; L113-I116 PolarHBondContact O-N 2.92Å; A114-I116 VanDerWaalsContact C-N 3.3Å; A114-I116 PolarHBondContact O-N 3.11Å; I116-F118 VanDerWaalsContact C-N 3.25Å; I116-F118 PolarHBondContact O-N 2.63Å; I116-M119 WeakPolarHBondContact O-CB 3.5Å; I116-M119 PolarHBondContact O-N 3.37Å; I116-M119 VanDerWaalsContact O-N 3.11Å; I116-A173 HydrophobicContact CB-CB 4.08Å; I116-A173 HydrophobicContact CG2-CB 3.75Å
117G92.9Very high88.7Confident4 Ų423.7 Ų23.74%0.04115%0.15CC..Hα-helixtrans-63-26178.100000114.3L113 A114 P120L113-G117 PolarHBondContact O-N 3.38Å; A114-G117 PolarHBondContact O-N 3.17Å; G117-P120 WeakPolarHBondContact O-CD 3.39Å
118F90.9Very high88.1Confident6 Ų623.1 Ų23.13%0.02615%0.147CC..Hα-helixtrans-79.3-17174.1-62-47000114.8L92 A114 L115 I116 T121 A177 I180 M182L92-F118 HydrophobicContact CD1-CD2 3.75Å; L92-F118 HydrophobicContact CD1-CE2 4.27Å; L92-F118 HydrophobicContact CD2-CB 4.3Å; L92-F118 HydrophobicContact CD2-CD2 3.63Å; L92-F118 HydrophobicContact CD2-CE2 4.18Å; L92-F118 HydrophobicContact CD2-CG 4.02Å; L92-F118 HydrophobicContact CG-CD2 4.23Å; A114-F118 HydrophobicContact CB-CD2 4.39Å; A114-F118 HydrophobicContact CB-CE2 3.75Å; A114-F118 HydrophobicContact CB-CZ 4.34Å; A114-F118 WeakPolarHBondContact O-CD2 3.19Å; A114-F118 WeakPolarHBondContact O-CE2 3.42Å; A114-F118 VanDerWaalsContact O-CG 3.28Å; A114-F118 WeakPolarHBondContact O-CG 3.12Å; A114-F118 PolarHBondContact O-N 3.33Å; L115-F118 PolarHBondContact O-N 3.33Å; I116-F118 VanDerWaalsContact C-N 3.25Å; I116-F118 PolarHBondContact O-N 2.63Å; F118-T121 HydrophobicContact CD1-CG2 4.34Å; F118-T121 PolarHBondContact O-N 2.76Å; F118-T121 VanDerWaalsContact O-N 3.17Å; F118-T121 PolarHBondContact O-OG1 3.47Å; F118-A177 HydrophobicContact CD1-CB 3.91Å; F118-A177 HydrophobicContact CE1-CB 3.61Å; F118-A177 HydrophobicContact CZ-CB 4Å; F118-I180 WeakPolarHBondContact CE1-O 2.9Å; F118-I180 HydrophobicContact CE2-CG2 4.02Å; F118-I180 HydrophobicContact CZ-CB 3.92Å; F118-I180 HydrophobicContact CZ-CG2 3.72Å; F118-I180 WeakPolarHBondContact CZ-O 3.4Å; F118-M182 HydrophobicContact CB-SD 4.29Å; F118-M182 HydrophobicContact CD1-CG 3.6Å; F118-M182 HydrophobicContact CD1-SD 3.74Å; F118-M182 HydrophobicContact CE1-CG 3.54Å; F118-M182 HydrophobicContact CE1-SD 4.31Å; F118-M182 HydrophobicContact CG-CG 4.24Å; F118-M182 HydrophobicContact CG-SD 4Å; F118-M182 HydrophobicContact CZ-CG 4.11Å
119M92.7Very high87.6Confident0 Ų024.4 Ų24.40%016%0.156CC..THydrogen-bonded Turntrans-52.6-52.1179.1-69.4-65.3-69.700113.5I45 P48 F53 Y58 N81 R83 F84 L115 I116 T121I45-M119 HydrophobicContact CD1-CG 4.43Å; P48-M119 HydrophobicContact CG-CB 4.44Å; F53-M119 HydrophobicContact CB-CE 4.37Å; F53-M119 HydrophobicContact CD1-CE 3.55Å; F53-M119 HydrophobicContact CD2-CB 4.02Å; F53-M119 HydrophobicContact CE1-CE 3.97Å; F53-M119 HydrophobicContact CE2-CB 4.4Å; F53-M119 WeakPolarHBondContact CE2-O 3.45Å; F53-M119 HydrophobicContact CG-CB 4.32Å; F53-M119 HydrophobicContact CG-CE 3.89Å; F53-M119 WeakPolarHBondContact CZ-O 3.38Å; Y58-M119 HydrophobicContact CD2-CE 3.91Å; Y58-M119 HydrophobicContact CE2-CE 3.85Å; Y58-M119 HydrophobicContact CG-CE 4.33Å; N81-M119 HydrophobicContact CB-CE 4.37Å; R83-M119 WeakPolarHBondContact CD-O 3.3Å; R83-M119 WeakPolarHBondContact CG-O 3.32Å; F84-M119 HydrophobicContact CD2-SD 4.18Å; F84-M119 HydrophobicContact CE2-SD 3.94Å; L115-M119 WeakPolarHBondContact O-CG 3.44Å; L115-M119 PolarHBondContact O-N 3.47Å; I116-M119 WeakPolarHBondContact O-CB 3.5Å; I116-M119 PolarHBondContact O-N 3.37Å; I116-M119 VanDerWaalsContact O-N 3.11Å; M119-T121 VanDerWaalsContact C-N 3.28Å; M119-T121 PolarHBondContact O-N 3.14Å
120P92.1Very high87.2Confident61 Ų6125.1 Ų25.140%0.39616%0.163SC..THydrogen-bonded Turntrans-70.1-16.2179.627.2-36.6000115G117G117-P120 WeakPolarHBondContact O-CD 3.39Å
121T88.1Confident86.9Confident43 Ų4328.1 Ų28.126%0.26418%0.178SC..SBendtrans-66.5146-174.565.10000112.7R83 F118 M119 G123 M182R83-T121 PolarHBondContact NE-O 3.3Å; R83-T121 PolarHBondContact NH2-O 3.34Å; R83-T121 PolarHBondContact NH2-OG1 3.3Å; F118-T121 HydrophobicContact CD1-CG2 4.34Å; F118-T121 PolarHBondContact O-N 2.76Å; F118-T121 VanDerWaalsContact O-N 3.17Å; F118-T121 PolarHBondContact O-OG1 3.47Å; M119-T121 VanDerWaalsContact C-N 3.28Å; M119-T121 PolarHBondContact O-N 3.14Å; T121-G123 PolarHBondContact O-N 3.05Å; T121-M182 HydrophobicContact CG2-CE 4.29Å; T121-M182 WeakPolarHBondContact OG1-CE 3.31Å
122C81.9Confident86.7Confident57 Ų5731.1 Ų31.139%0.38519%0.191SC..  trans-63.9134.4174.2-165.80000110.3V124 C485C122-V124 PolarHBondContact O-N 2.89Å; C122-C485 HydrophobicContact CB-CB 4.05Å; C122-C485 WeakPolarHBondContact CB-SG 3.5Å; C122-C485 WeakPolarHBondContact SG-CB 3.37Å; C122-C485 CovalentContact SG-SG 2.06Å; C122-C485 PolarHBondContact SG-SG 3.22Å
123G74.5Confident86.6Confident1 Ų134.8 Ų34.81%0.0122%0.215CC..  trans-88.1-1-163.900000116.9R83 T121 G125 A126 S129R83-G123 VanDerWaalsContact CZ-CA 3.47Å; T121-G123 PolarHBondContact O-N 3.05Å; G123-G125 PolarHBondContact O-N 3.4Å; G123-A126 PolarHBondContact O-N 3.11Å; G123-S129 WeakPolarHBondContact O-CB 3.49Å; G123-S129 PolarHBondContact O-OG 2.97Å
124V73.8Confident86.5Confident108 Ų10838.8 Ų38.866%0.65523%0.233SC*.THydrogen-bonded Turntrans-59.1127.5-168.8-1760000111.7C122C122-V124 PolarHBondContact O-N 2.89Å
125G71.7Confident86.7Confident39 Ų3944.9 Ų44.940%0.40226%0.261SS..THydrogen-bonded Turntrans86.32.3174.400000116.4G123 E185G123-G125 PolarHBondContact O-N 3.4Å; G125-E185 PolarHBondContact O-N 2.92Å
126A75.2Confident86.8Confident16 Ų1647.3 Ų47.313%0.13227%0.272CS..  trans-98.5132.1176.500000112.4G123 G128 S129G123-A126 PolarHBondContact O-N 3.11Å; A126-G128 PolarHBondContact O-N 3.49Å; A126-S129 VanDerWaalsContact O-CB 3.23Å; A126-S129 WeakPolarHBondContact O-CB 3.33Å; A126-S129 PolarHBondContact O-N 2.85Å; A126-S129 PolarHBondContact O-OG 3.28Å; A126-S129 VanDerWaalsContact O-OG 3.08Å
127I77Confident86.8Confident58 Ų5848.8 Ų48.830%0.29728%0.278SS..THydrogen-bonded Turntrans-62.3123.4179.6-48.7176.3000110.2R88 C91R88-I127 VanDerWaalsContact NH2-CG2 3.32Å; C91-I127 HydrophobicContact CB-CB 3.61Å; C91-I127 HydrophobicContact CB-CD1 4.28Å; C91-I127 HydrophobicContact CB-CG1 3.9Å; C91-I127 PolarHBondContact N-O 3.26Å
128G81.1Confident87Confident5 Ų552.5 Ų52.55%0.05229%0.294CS..THydrogen-bonded Turntrans84.511.3-176.800000114.6F84 E85 A126F84-G128 CarbonylContact C-O 3.52Å; F84-G128 VanDerWaalsContact CA-O 3.24Å; F84-G128 WeakPolarHBondContact CA-O 3.46Å; E85-G128 PolarHBondContact N-O 3.04Å; A126-G128 PolarHBondContact O-N 3.49Å
129S86.4Confident87.4Confident27 Ų2755 Ų5519%0.18931%0.307CS..BIsolated β-bridgetrans-67.3140.8174.565.50000113.1G123 A126G123-S129 WeakPolarHBondContact O-CB 3.49Å; G123-S129 PolarHBondContact O-OG 2.97Å; A126-S129 VanDerWaalsContact O-CB 3.23Å; A126-S129 WeakPolarHBondContact O-CB 3.33Å; A126-S129 PolarHBondContact O-N 2.85Å; A126-S129 PolarHBondContact O-OG 3.28Å; A126-S129 VanDerWaalsContact O-OG 3.08Å
130L89.2Confident87.6Confident56 Ų5655.7 Ų55.729%0.29331%0.311SS..  trans-115.3138.7165.3-66.4178000110.8R83 E85R83-L130 PolarHBondContact O-N 2.99Å; E85-L130 HydrophobicContact CG-CD1 4.38Å; E85-L130 HydrophobicContact CG-CD2 3.73Å; E85-L130 HydrophobicContact CG-CG 3.93Å
131N86.6Confident87.9Confident98 Ų9852.9 Ų52.952%0.52429%0.293SS..  trans-110.852.5174.6-65-39.8000110
132Q91.8Very high88.4Confident68 Ų6858.5 Ų58.532%0.31831%0.309SS..  trans-70.3149.5172.3-71.8-167.1-66.500110.7G82 R137 L140G82-Q132 PolarHBondContact O-N 2.93Å; Q132-R137 PolarHBondContact O-NE 3.26Å; Q132-R137 VanDerWaalsContact O-NE 3.11Å; Q132-L140 VanDerWaalsContact OE1-CD1 3.27Å
133P93.6Very high89.1Confident78 Ų7860.7 Ų60.751%0.50631%0.312SS..  trans-67.7160.6179.930.5-37000112.1E135 E136 R137P133-E135 VanDerWaalsContact C-N 3.26Å; P133-E135 PolarHBondContact O-N 3.31Å; P133-E136 HydrophobicContact CG-CB 4.12Å; P133-E136 PolarHBondContact O-N 3.43Å; P133-E136 VanDerWaalsContact O-N 3.13Å; P133-R137 PolarHBondContact O-N 2.72Å
134K94.5Very high90.2Very high88 Ų8860.8 Ų60.838%0.38331%0.313SS..Hα-helixtrans-53.6-42.1-176.3173.8158-171.5165.60112.8D52 E136 R137 Q138D52-K134 VanDerWaalsContact OD1-CD 3.24Å; D52-K134 WeakPolarHBondContact OD1-CD 3.4Å; D52-K134 WeakPolarHBondContact OD1-CE 3.23Å; D52-K134 VanDerWaalsContact OD1-CG 3.28Å; D52-K134 WeakPolarHBondContact OD1-CG 3.24Å; D52-K134 IonicContact OD1-NZ 3.73Å; K134-E136 VanDerWaalsContact C-N 3.35Å; K134-E136 PolarHBondContact O-N 2.67Å; K134-R137 PolarHBondContact O-N 3.46Å; K134-Q138 WeakPolarHBondContact O-CB 3.15Å; K134-Q138 WeakPolarHBondContact O-CG 3.38Å; K134-Q138 PolarHBondContact O-N 2.86Å
135E96.3Very high91.3Very high128 Ų12860.6 Ų60.660%0.59831%0.305SS*.Hα-helixtrans-65.8-38.5-177.3-5967.6-146.300111.3P133 L139P133-E135 VanDerWaalsContact C-N 3.26Å; P133-E135 PolarHBondContact O-N 3.31Å; E135-L139 WeakPolarHBondContact O-CB 3.41Å; E135-L139 PolarHBondContact O-N 2.94Å
136E96.4Very high92.6Very high51 Ų5163.3 Ų63.324%0.23832%0.317CS..Hα-helixtrans-74.3-39.6175.6-175.457.8-150.900111P133 K134 Q138 L139 L140 K143P133-E136 HydrophobicContact CG-CB 4.12Å; P133-E136 PolarHBondContact O-N 3.43Å; P133-E136 VanDerWaalsContact O-N 3.13Å; K134-E136 VanDerWaalsContact C-N 3.35Å; K134-E136 PolarHBondContact O-N 2.67Å; E136-Q138 VanDerWaalsContact C-N 3.34Å; E136-Q138 PolarHBondContact O-N 2.92Å; E136-L139 CarbonylContact O-C 3.52Å; E136-L139 WeakPolarHBondContact O-CB 3.24Å; E136-L139 PolarHBondContact O-N 2.85Å; E136-L139 VanDerWaalsContact O-N 3.11Å; E136-L140 HydrophobicContact CG-CD1 4.2Å; E136-L140 HydrophobicContact CG-CG 4.32Å; E136-L140 WeakPolarHBondContact O-CB 3.3Å; E136-L140 VanDerWaalsContact O-CG 3.28Å; E136-L140 WeakPolarHBondContact O-CG 3.31Å; E136-L140 PolarHBondContact O-N 3.47Å; E136-L140 WeakPolarHBondContact OE1-CG 3.19Å; E136-K143 IonicContact OE1-NZ 3.54Å
137R96.8Very high93.6Very high33 Ų3364.8 Ų64.813%0.12532%0.32CS..Hα-helixtrans-57.6-45.8172.9-69.9170.3174.5175.9-1.3111.7D52 F53 Q132 P133 K134 L139 L140 A141D52-R137 HydrophobicContact CB-CB 3.89Å; D52-R137 CarbonylContact O-C 3.57Å; D52-R137 VanDerWaalsContact OD2-CD 3.24Å; D52-R137 WeakPolarHBondContact OD2-CD 3.48Å; D52-R137 IonicContact OD2-CZ 3.92Å; D52-R137 IonicContact OD2-NE 2.76Å; D52-R137 IonicContact OD2-NH1 3.61Å; D52-R137 PolarHBondContact OD2-NH1 2.87Å; F53-R137 HydrophobicContact CE1-CB 4.22Å; F53-R137 HydrophobicContact CE1-CG 4.01Å; F53-R137 HydrophobicContact CZ-CG 4.2Å; Q132-R137 PolarHBondContact O-NE 3.26Å; Q132-R137 VanDerWaalsContact O-NE 3.11Å; P133-R137 PolarHBondContact O-N 2.72Å; K134-R137 PolarHBondContact O-N 3.46Å; R137-L139 VanDerWaalsContact C-N 3.32Å; R137-L139 PolarHBondContact O-N 2.9Å; R137-L140 CarbonylContact O-C 3.51Å; R137-L140 PolarHBondContact O-N 3.37Å; R137-A141 WeakPolarHBondContact O-CB 3.33Å; R137-A141 PolarHBondContact O-N 2.93Å
138Q97.4Very high94.6Very high82 Ų8266.3 Ų66.338%0.38333%0.332SS..Hα-helixtrans-68.4-28175.6-70.4179.3-10.700113.2D52 K134 E136 R142D52-Q138 WeakPolarHBondContact O-CG 3.44Å; K134-Q138 WeakPolarHBondContact O-CB 3.15Å; K134-Q138 WeakPolarHBondContact O-CG 3.38Å; K134-Q138 PolarHBondContact O-N 2.86Å; E136-Q138 VanDerWaalsContact C-N 3.34Å; E136-Q138 PolarHBondContact O-N 2.92Å; Q138-R142 PolarHBondContact O-N 2.84Å; Q138-R142 PolarHBondContact O-NE 3.25Å
139L97.7Very high95.4Very high58 Ų5866.2 Ų66.230%0.30433%0.33SS..Hα-helixtrans-71.8-41.2170.6-177.959.8000111.4E135 E136 R137 R142 K143E135-L139 WeakPolarHBondContact O-CB 3.41Å; E135-L139 PolarHBondContact O-N 2.94Å; E136-L139 CarbonylContact O-C 3.52Å; E136-L139 WeakPolarHBondContact O-CB 3.24Å; E136-L139 PolarHBondContact O-N 2.85Å; E136-L139 VanDerWaalsContact O-N 3.11Å; R137-L139 VanDerWaalsContact C-N 3.32Å; R137-L139 PolarHBondContact O-N 2.9Å; L139-R142 PolarHBondContact O-N 2.76Å; L139-K143 VanDerWaalsContact CD2-NZ 3.35Å; L139-K143 HydrophobicContact CG-CD 4.1Å; L139-K143 VanDerWaalsContact O-CG 3.3Å; L139-K143 WeakPolarHBondContact O-CG 3.48Å; L139-K143 PolarHBondContact O-N 3.37Å
140L98Very high95.8Very high15 Ų1570.7 Ų70.78%0.07936%0.361CS..Hα-helixtrans-68-38.7175.2-67176.7000112P80 Q132 E136 R137 R142 K143 S144P80-L140 HydrophobicContact CB-CD2 3.95Å; Q132-L140 VanDerWaalsContact OE1-CD1 3.27Å; E136-L140 HydrophobicContact CG-CD1 4.2Å; E136-L140 HydrophobicContact CG-CG 4.32Å; E136-L140 WeakPolarHBondContact O-CB 3.3Å; E136-L140 VanDerWaalsContact O-CG 3.28Å; E136-L140 WeakPolarHBondContact O-CG 3.31Å; E136-L140 PolarHBondContact O-N 3.47Å; E136-L140 WeakPolarHBondContact OE1-CG 3.19Å; R137-L140 CarbonylContact O-C 3.51Å; R137-L140 PolarHBondContact O-N 3.37Å; L140-R142 VanDerWaalsContact C-N 3.33Å; L140-R142 PolarHBondContact O-N 2.91Å; L140-K143 HydrophobicContact CD2-CD 4.01Å; L140-K143 PolarHBondContact O-N 2.99Å; L140-S144 WeakPolarHBondContact O-CB 3.38Å; L140-S144 PolarHBondContact O-N 3.01Å
141A98Very high96.1Very high2 Ų272.3 Ų72.32%0.01737%0.369CS..Hα-helixtrans-55.5-47.2171.900000111.2Y58 R137 S144Y58-A141 WeakPolarHBondContact OH-CA 3.44Å; Y58-A141 WeakPolarHBondContact OH-CB 3.33Å; R137-A141 WeakPolarHBondContact O-CB 3.33Å; R137-A141 PolarHBondContact O-N 2.93Å; A141-S144 WeakPolarHBondContact O-CB 3.42Å; A141-S144 PolarHBondContact O-N 3.43Å; A141-S144 PolarHBondContact O-OG 3.02Å
142R97.6Very high96.5Very high161 Ų16168.9 Ų68.961%0.60835%0.353SS*.Hα-helixtrans-65.2-46.6174.6-71.3176.1-70.8161.4-3.5112.8Q138 L139 L140 S144 Q145Q138-R142 PolarHBondContact O-N 2.84Å; Q138-R142 PolarHBondContact O-NE 3.25Å; L139-R142 PolarHBondContact O-N 2.76Å; L140-R142 VanDerWaalsContact C-N 3.33Å; L140-R142 PolarHBondContact O-N 2.91Å; R142-S144 PolarHBondContact O-N 3.2Å; R142-Q145 PolarHBondContact O-N 2.95Å
143K97.8Very high96.6Very high103 Ų10366.8 Ų66.845%0.44835%0.349SS..Hα-helixtrans-59.7-30.5176.1-71.8162.6175.8167.90112.7E136 L139 L140 Q145 S146E136-K143 IonicContact OE1-NZ 3.54Å; L139-K143 VanDerWaalsContact CD2-NZ 3.35Å; L139-K143 HydrophobicContact CG-CD 4.1Å; L139-K143 VanDerWaalsContact O-CG 3.3Å; L139-K143 WeakPolarHBondContact O-CG 3.48Å; L139-K143 PolarHBondContact O-N 3.37Å; L140-K143 HydrophobicContact CD2-CD 4.01Å; L140-K143 PolarHBondContact O-N 2.99Å; K143-Q145 PolarHBondContact O-N 3.37Å; K143-S146 PolarHBondContact O-N 3.42Å; K143-S146 PolarHBondContact O-OG 3.49Å
144S97.9Very high96.8Very high3 Ų367 Ų672%0.02135%0.351CS..Hα-helixtrans-64.6-25.4-177.3760000113.6G56 L57 L140 A141 R142 S146 Y147G56-S144 VanDerWaalsContact CA-OG 3.31Å; G56-S144 WeakPolarHBondContact CA-OG 3.46Å; L57-S144 PolarHBondContact N-OG 3.24Å; L57-S144 WeakPolarHBondContact O-CB 3.35Å; L140-S144 WeakPolarHBondContact O-CB 3.38Å; L140-S144 PolarHBondContact O-N 3.01Å; A141-S144 WeakPolarHBondContact O-CB 3.42Å; A141-S144 PolarHBondContact O-N 3.43Å; A141-S144 PolarHBondContact O-OG 3.02Å; R142-S144 PolarHBondContact O-N 3.2Å; S144-S146 PolarHBondContact O-N 3.33Å; S144-Y147 WeakPolarHBondContact O-CB 3.31Å; S144-Y147 PolarHBondContact O-N 3.39Å
145Q96.8Very high96.8Very high103 Ų10362.9 Ų62.948%0.48133%0.333SS..THydrogen-bonded Turntrans-66.4-23.1177.7-61-177.65.200113.1G55 R142 K143 N156G55-Q145 PolarHBondContact O-NE2 3.46Å; R142-Q145 PolarHBondContact O-N 2.95Å; K143-Q145 PolarHBondContact O-N 3.37Å; Q145-N156 WeakPolarHBondContact O-CB 3.27Å
146S97.4Very high96.8Very high96 Ų9660.1 Ų60.167%0.67132%0.322SS*.THydrogen-bonded Turntrans-97.513.6173.455.60000113.5K143 S144K143-S146 PolarHBondContact O-N 3.42Å; K143-S146 PolarHBondContact O-OG 3.49Å; S144-S146 PolarHBondContact O-N 3.33Å
147Y97.8Very high96.6Very high48 Ų4864.3 Ų64.319%0.18835%0.346CS..  trans-68.8136.8178.3-174.4-93.8000112.2H59 L78 T79 S144 C149 T155H59-Y147 HydrophobicContact CB-CD1 3.94Å; H59-Y147 HydrophobicContact CB-CE1 3.78Å; L78-Y147 WeakPolarHBondContact CB-OH 3.39Å; T79-Y147 HydrophobicContact CG2-CD2 3.88Å; T79-Y147 HydrophobicContact CG2-CG 3.89Å; T79-Y147 WeakPolarHBondContact OG1-CD1 3.28Å; S144-Y147 WeakPolarHBondContact O-CB 3.31Å; S144-Y147 PolarHBondContact O-N 3.39Å; Y147-C149 HydrophobicContact CE1-CB 4.16Å; Y147-T155 HydrophobicContact CD1-CG2 3.84Å; Y147-T155 HydrophobicContact CE1-CG2 4.27Å; Y147-T155 PolarHBondContact O-N 2.94Å; Y147-T155 VanDerWaalsContact O-N 3.13Å; Y147-T155 PolarHBondContact O-OG1 3.21Å; Y147-T155 VanDerWaalsContact O-OG1 3.14Å
148V97.9Very high96.6Very high89 Ų8964.7 Ų64.754%0.53935%0.351SS..EExtended strand (participates in β ladder)trans-125.1121.4177.1-179.10000108P154V148-P154 HydrophobicContact CG2-CG 4.48Å
149C96.9Very high96.5Very high3 Ų361.6 Ų61.62%0.0234%0.337CS..EExtended strand (participates in β ladder)trans-80.1138.1173.3-178.30000110.3H42 H59 Y147 I151 C152 G153 T155H42-C149 PolarHBondContact CE1-SG 3.49Å; H59-C149 PolarHBondContact NE2-SG 2.95Å; H59-C149 VanDerWaalsContact NE2-SG 3.37Å; Y147-C149 HydrophobicContact CE1-CB 4.16Å; C149-I151 PolarHBondContact O-N 3.19Å; C149-I151 PolarHBondContact SG-N 3.03Å; C149-I151 VanDerWaalsContact SG-N 3.39Å; C149-C152 HydrophobicContact CB-CB 3.9Å; C149-C152 PolarHBondContact SG-N 2.94Å; C149-C152 VanDerWaalsContact SG-N 3.41Å; C149-G153 PolarHBondContact N-O 3.37Å; C149-G153 WeakPolarHBondContact O-CA 3.4Å; C149-G153 PolarHBondContact O-N 3.32Å; C149-T155 HydrophobicContact CB-CG2 4.06Å
150S95.7Very high96.5Very high121 Ų12162.7 Ų62.785%0.84634%0.342SS*.THydrogen-bonded Turntrans-62-20.8174.2510000114.5
151I94.9Very high96.3Very high90 Ų9066.9 Ų66.946%0.46237%0.371SS..THydrogen-bonded Turntrans-109.3-40-179.1-59.2171.6000111.7L34 C149L34-I151 HydrophobicContact CD1-CD1 4.42Å; L34-I151 HydrophobicContact CD2-CG2 3.68Å; C149-I151 PolarHBondContact O-N 3.19Å; C149-I151 PolarHBondContact SG-N 3.03Å; C149-I151 VanDerWaalsContact SG-N 3.39Å
152C94.4Very high96.1Very high27 Ų2770.7 Ų70.718%0.18239%0.39CS..THydrogen-bonded Turntrans-97.3-7.1-176.9-71.50000115.2R32 C149R32-C152 PolarHBondContact NH2-SG 3.45Å; C149-C152 HydrophobicContact CB-CB 3.9Å; C149-C152 PolarHBondContact SG-N 2.94Å; C149-C152 VanDerWaalsContact SG-N 3.41Å
153G95.4Very high96Very high23 Ų2366.6 Ų66.624%0.23738%0.383CS..EExtended strand (participates in β ladder)trans72.1-155.8-173.200000113C149 T155C149-G153 PolarHBondContact N-O 3.37Å; C149-G153 WeakPolarHBondContact O-CA 3.4Å; C149-G153 PolarHBondContact O-N 3.32Å; G153-T155 PolarHBondContact O-N 2.9Å
154P96.5Very high95.6Very high84 Ų8468.4 Ų68.455%0.54540%0.403SS..EExtended strand (participates in β ladder)trans-59.3131.1-179-2434.8000112.6V148V148-P154 HydrophobicContact CG2-CG 4.48Å
155T96.1Very high95.2Very high0 Ų070.5 Ų70.50%042%0.42CS..  trans-97.9-5.2-173610000114.6H59 Y147 C149 G153 N157 L158H59-T155 HydrophobicContact CB-CG2 3.97Å; Y147-T155 HydrophobicContact CD1-CG2 3.84Å; Y147-T155 HydrophobicContact CE1-CG2 4.27Å; Y147-T155 PolarHBondContact O-N 2.94Å; Y147-T155 VanDerWaalsContact O-N 3.13Å; Y147-T155 PolarHBondContact O-OG1 3.21Å; Y147-T155 VanDerWaalsContact O-OG1 3.14Å; C149-T155 HydrophobicContact CB-CG2 4.06Å; G153-T155 PolarHBondContact O-N 2.9Å; T155-N157 PolarHBondContact O-N 3.27Å; T155-L158 HydrophobicContact CG2-CD1 3.98Å; T155-L158 PolarHBondContact O-N 2.96Å
156N94.4Very high94.8Very high70 Ų7065.9 Ų65.937%0.37440%0.399SS..THydrogen-bonded Turntrans-60.9-40.2-176.259.7-16.9000114.2Q145Q145-N156 WeakPolarHBondContact O-CB 3.27Å
157N94.1Very high94.5Very high139 Ų13964.2 Ų64.274%0.74339%0.388SS*.THydrogen-bonded Turntrans-96.816-173.6-61.5-16.7000113.2T155T155-N157 PolarHBondContact O-N 3.27Å
158L95.4Very high94.2Very high42 Ų4265.5 Ų65.522%0.2240%0.404CS..SBendtrans-85.1-11.8-177.1-68.3179.8000114.4P25 F30 T44 T155P25-L158 WeakPolarHBondContact CB-O 3.24Å; F30-L158 WeakPolarHBondContact CB-O 3.08Å; F30-L158 HydrophobicContact CD1-CB 4.3Å; F30-L158 HydrophobicContact CD1-CD2 4.47Å; F30-L158 HydrophobicContact CE1-CD2 4.45Å; T44-L158 WeakPolarHBondContact OG1-CD1 3.45Å; T155-L158 HydrophobicContact CG2-CD1 3.98Å; T155-L158 PolarHBondContact O-N 2.96Å
159L96.7Very high93.8Very high16 Ų1662.8 Ų62.88%0.08439%0.386CS..SBendtrans-114.2155.9176.8-58.2-171.2000110.5F30 T44 R46 L57F30-L159 HydrophobicContact CB-CD2 3.71Å; F30-L159 VanDerWaalsContact N-CD2 3.34Å; T44-L159 HydrophobicContact CG2-CD1 4.39Å; T44-L159 HydrophobicContact CG2-CD2 4.46Å; T44-L159 HydrophobicContact CG2-CG 4.24Å; R46-L159 HydrophobicContact CB-CD1 3.84Å; L57-L159 HydrophobicContact CD2-CD1 3.61Å; L57-L159 HydrophobicContact CD2-CG 4.31Å
160L96.3Very high93.6Very high81 Ų8163.4 Ų63.442%0.42439%0.389SS..PPolyproline II helixtrans-67.8152.9170.6-60.2-180000110.8P25 T26 E27 R46P25-L160 HydrophobicContact CG-CD2 4.11Å; P25-L160 HydrophobicContact CG-CG 4.34Å; P25-L160 WeakPolarHBondContact O-CD1 3.19Å; T26-L160 PolarHBondContact O-N 3.35Å; E27-L160 HydrophobicContact CG-CB 4.06Å; R46-L160 PolarHBondContact NH2-O 3.35Å
161P94.6Very high93.4Very high104 Ų10463 Ų6368%0.67537%0.374SS*.PPolyproline II helixtrans-56148.7166.9-22.233.8000111.2E27E27-P161 WeakPolarHBondContact CG-O 3.29Å
162L94.1Very high93.3Very high82 Ų8262 Ų6243%0.42937%0.367SS..PPolyproline II helixtrans-67.4136.9175-69.4170.3000110.8E27 L28 S166E27-L162 HydrophobicContact CB-CD2 4.39Å; E27-L162 WeakPolarHBondContact OE2-CA 3.35Å; L28-L162 HydrophobicContact CD2-CD2 4.2Å; L162-S166 VanDerWaalsContact CD2-CB 3.46Å
163T94Very high93.3Very high75 Ų7560.8 Ų60.846%0.4636%0.359SS..  trans-126.1-175.5168.779.10000109.7E27 A165 S166E27-T163 WeakPolarHBondContact OE1-CB 3.48Å; E27-T163 WeakPolarHBondContact OE1-CG2 3.3Å; E27-T163 PolarHBondContact OE1-OG1 3.3Å; E27-T163 PolarHBondContact OE2-N 3.19Å; T163-A165 PolarHBondContact O-N 3.4Å; T163-A165 VanDerWaalsContact O-N 3.08Å; T163-A165 WeakPolarHBondContact OG1-CB 3.46Å; T163-A165 PolarHBondContact OG1-N 3.2Å; T163-A165 VanDerWaalsContact OG1-N 3.17Å; T163-S166 PolarHBondContact O-N 2.92Å; T163-S166 VanDerWaalsContact O-N 3.13Å; T163-S166 PolarHBondContact O-OG 2.91Å
164T90.3Very high93.1Very high141 Ų14163.7 Ų63.787%0.86537%0.369SS*.THydrogen-bonded Turntrans-62.6-11.217349.20000113.8S166T164-S166 VanDerWaalsContact C-N 3.33Å
165A88.7Confident92.8Very high46 Ų4665.7 Ų65.738%0.3837%0.371SS..Hα-helixtrans-74.3-19173.600000113.8T163 S167 S168 M169T163-A165 PolarHBondContact O-N 3.4Å; T163-A165 VanDerWaalsContact O-N 3.08Å; T163-A165 WeakPolarHBondContact OG1-CB 3.46Å; T163-A165 PolarHBondContact OG1-N 3.2Å; T163-A165 VanDerWaalsContact OG1-N 3.17Å; A165-S167 VanDerWaalsContact C-N 3.32Å; A165-S167 PolarHBondContact O-N 3.05Å; A165-S168 PolarHBondContact O-N 2.81Å; A165-M169 PolarHBondContact O-N 3.48Å
166S89.9Confident92.6Very high6 Ų666.2 Ų66.24%0.04238%0.375CS..Hα-helixtrans-60.6-40-177.472.90000112.8E27 E49 L162 T163 T164 S168 M169 N170E27-S166 PolarHBondContact OE2-N 3.37Å; E49-S166 VanDerWaalsContact OE1-CB 3.23Å; E49-S166 WeakPolarHBondContact OE1-CB 3.49Å; E49-S166 PolarHBondContact OE1-OG 2.74Å; E49-S166 PolarHBondContact OE2-OG 2.76Å; L162-S166 VanDerWaalsContact CD2-CB 3.46Å; T163-S166 PolarHBondContact O-N 2.92Å; T163-S166 VanDerWaalsContact O-N 3.13Å; T163-S166 PolarHBondContact O-OG 2.91Å; T164-S166 VanDerWaalsContact C-N 3.33Å; S166-S168 PolarHBondContact O-N 2.87Å; S166-M169 CarbonylContact O-C 3.59Å; S166-M169 PolarHBondContact O-N 3.48Å; S166-M169 VanDerWaalsContact O-N 3.14Å; S166-N170 PolarHBondContact O-N 3.33Å; S166-N170 PolarHBondContact O-ND2 3.16Å
167S89.9Confident92.3Very high61 Ų6163.4 Ų63.443%0.42736%0.362SS..Hα-helixtrans-54.3-52.1177.3161.70000111.7A165 M169 N170 E171A165-S167 VanDerWaalsContact C-N 3.32Å; A165-S167 PolarHBondContact O-N 3.05Å; S167-M169 VanDerWaalsContact C-N 3.3Å; S167-M169 PolarHBondContact O-N 3.03Å; S167-N170 WeakPolarHBondContact O-CB 3.28Å; S167-N170 PolarHBondContact O-N 2.79Å; S167-N170 VanDerWaalsContact O-N 3.08Å; S167-E171 WeakPolarHBondContact O-CG 3.02Å; S167-E171 PolarHBondContact O-N 3.02Å
168S91.6Very high92Very high76 Ų7661 Ų6153%0.53136%0.361SS..Hα-helixtrans-65.4-31.7178.3-175.20000112.8A165 S166 E172A165-S168 PolarHBondContact O-N 2.81Å; S166-S168 PolarHBondContact O-N 2.87Å; S168-E172 PolarHBondContact O-N 3.22Å
169M90.5Very high91.5Very high32 Ų3265.6 Ų65.616%0.15838%0.381CS..Hα-helixtrans-72.1-31.5172.3-67.9-167.762.300113.3T26 L28 Y29 A165 S166 S167 A173T26-M169 HydrophobicContact CG2-CE 4.33Å; L28-M169 HydrophobicContact CB-CE 4.21Å; L28-M169 HydrophobicContact CD1-CB 3.46Å; L28-M169 VanDerWaalsContact CD1-CB 3.46Å; L28-M169 HydrophobicContact CG-CB 3.93Å; L28-M169 HydrophobicContact CG-CE 4.28Å; Y29-M169 HydrophobicContact CD1-CE 4.17Å; Y29-M169 HydrophobicContact CE1-CE 3.64Å; A165-M169 PolarHBondContact O-N 3.48Å; S166-M169 CarbonylContact O-C 3.59Å; S166-M169 PolarHBondContact O-N 3.48Å; S166-M169 VanDerWaalsContact O-N 3.14Å; S167-M169 VanDerWaalsContact C-N 3.3Å; S167-M169 PolarHBondContact O-N 3.03Å; M169-A173 WeakPolarHBondContact O-CB 3.44Å; M169-A173 PolarHBondContact O-N 2.9Å
170N91.6Very high90.8Very high15 Ų1565 Ų658%0.0838%0.378CS..Hα-helixtrans-71.7-37.3173.7-76.2-54.3000110.7L28 E49 S166 S167 A173 N174L28-N170 HydrophobicContact CD1-CB 4.47Å; L28-N170 WeakPolarHBondContact CD1-OD1 3.23Å; E49-N170 PolarHBondContact OE1-ND2 3.1Å; S166-N170 PolarHBondContact O-N 3.33Å; S166-N170 PolarHBondContact O-ND2 3.16Å; S167-N170 WeakPolarHBondContact O-CB 3.28Å; S167-N170 PolarHBondContact O-N 2.79Å; S167-N170 VanDerWaalsContact O-N 3.08Å; N170-A173 WeakPolarHBondContact O-CB 3.41Å; N170-A173 PolarHBondContact O-N 2.83Å; N170-N174 VanDerWaalsContact O-CG 3.27Å; N170-N174 PolarHBondContact O-N 3.19Å; N170-N174 PolarHBondContact O-ND2 2.85Å
171E92.2Very high89.5Confident113 Ų11364.7 Ų64.753%0.52838%0.383SS..Hα-helixtrans-58.9-48.9169.7-69.7171.1165.700111.1S167 A173 N174 E175S167-E171 WeakPolarHBondContact O-CG 3.02Å; S167-E171 PolarHBondContact O-N 3.02Å; E171-A173 VanDerWaalsContact C-N 3.3Å; E171-A173 PolarHBondContact O-N 3.2Å; E171-N174 PolarHBondContact O-N 3.45Å; E171-N174 VanDerWaalsContact O-N 3.12Å; E171-E175 PolarHBondContact O-N 2.83Å
172E93.6Very high87.9Confident70 Ų7062.6 Ų62.633%0.32737%0.365SS..Hα-helixtrans-61.7-35.6175.9-164.7-170.3179.400112.5R109 L113 S168 E175 A176R109-E172 IonicContact CZ-OE1 2.62Å; R109-E172 IonicContact CZ-OE2 2.82Å; R109-E172 IonicContact NH1-OE1 3.83Å; R109-E172 PolarHBondContact NH1-OE1 2.87Å; R109-E172 IonicContact NH1-OE2 2.76Å; R109-E172 IonicContact NH2-OE1 2.8Å; R109-E172 PolarHBondContact NH2-OE1 2.93Å; R109-E172 IonicContact NH2-OE2 2.7Å; R109-E172 PolarHBondContact NH2-OE2 2.92Å; L113-E172 HydrophobicContact CD1-CG 4.12Å; S168-E172 PolarHBondContact O-N 3.22Å; E172-E175 PolarHBondContact O-N 3.49Å; E172-A176 VanDerWaalsContact O-CB 3.28Å; E172-A176 WeakPolarHBondContact O-CB 3.49Å; E172-A176 PolarHBondContact O-N 2.93Å
173A93Very high86.1Confident0 Ų059.8 Ų59.80%035%0.35CS..Hα-helixtrans-64-40.7173.900000112.3L113 I116 M169 N170 E171 A176 A177L113-A173 HydrophobicContact CB-CB 4.48Å; L113-A173 HydrophobicContact CD2-CB 4Å; L113-A173 WeakPolarHBondContact O-CB 2.86Å; I116-A173 HydrophobicContact CB-CB 4.08Å; I116-A173 HydrophobicContact CG2-CB 3.75Å; M169-A173 WeakPolarHBondContact O-CB 3.44Å; M169-A173 PolarHBondContact O-N 2.9Å; N170-A173 WeakPolarHBondContact O-CB 3.41Å; N170-A173 PolarHBondContact O-N 2.83Å; E171-A173 VanDerWaalsContact C-N 3.3Å; E171-A173 PolarHBondContact O-N 3.2Å; A173-A176 PolarHBondContact O-N 3.46Å; A173-A177 WeakPolarHBondContact O-CB 3.37Å; A173-A177 PolarHBondContact O-N 3.45Å
174N91Very high84.3Confident84 Ų8457.6 Ų57.645%0.44934%0.338SS..Hα-helixtrans-69.2-41.4175.8-68-25.9000111.8N170 E171 A177 A178N170-N174 VanDerWaalsContact O-CG 3.27Å; N170-N174 PolarHBondContact O-N 3.19Å; N170-N174 PolarHBondContact O-ND2 2.85Å; E171-N174 PolarHBondContact O-N 3.45Å; E171-N174 VanDerWaalsContact O-N 3.12Å; N174-A177 PolarHBondContact O-N 3.46Å; N174-A178 WeakPolarHBondContact O-CB 3.46Å; N174-A178 PolarHBondContact O-N 2.95Å
175E92Very high82.9Confident127 Ų12755 Ų5559%0.59332%0.315SS*.Hα-helixtrans-62.8-39.7172.9-73.5-166.4174.400112.5E171 E172 A178 Q179E171-E175 PolarHBondContact O-N 2.83Å; E172-E175 PolarHBondContact O-N 3.49Å; E175-A178 PolarHBondContact O-N 3.41Å; E175-Q179 WeakPolarHBondContact O-CG 3.49Å; E175-Q179 PolarHBondContact O-N 3.39Å; E175-Q179 VanDerWaalsContact O-N 3.07Å; E175-Q179 PolarHBondContact O-NE2 3.18Å
176A91.1Very high81.6Confident10 Ų1059.7 Ų59.78%0.08333%0.329CS..Hα-helixtrans-64.3-44.717600000111.2L113 A114 E172 A173 Q179 I180L113-A176 HydrophobicContact CB-CB 3.99Å; A114-A176 HydrophobicContact CB-CB 4.45Å; E172-A176 VanDerWaalsContact O-CB 3.28Å; E172-A176 WeakPolarHBondContact O-CB 3.49Å; E172-A176 PolarHBondContact O-N 2.93Å; A173-A176 PolarHBondContact O-N 3.46Å; A176-Q179 PolarHBondContact O-N 2.98Å; A176-I180 WeakPolarHBondContact O-CB 3.34Å; A176-I180 WeakPolarHBondContact O-CD1 3.38Å; A176-I180 VanDerWaalsContact O-CG1 3.26Å; A176-I180 WeakPolarHBondContact O-CG1 3.39Å; A176-I180 PolarHBondContact O-N 3.01Å
177A88.6Confident80.2Confident12 Ų1263.1 Ų63.110%0.09935%0.345CS..Hα-helixtrans-62.8-42.2174.600000112.2F118 A173 N174 Q179 I180F118-A177 HydrophobicContact CD1-CB 3.91Å; F118-A177 HydrophobicContact CE1-CB 3.61Å; F118-A177 HydrophobicContact CZ-CB 4Å; A173-A177 WeakPolarHBondContact O-CB 3.37Å; A173-A177 PolarHBondContact O-N 3.45Å; N174-A177 PolarHBondContact O-N 3.46Å; A177-Q179 VanDerWaalsContact C-N 3.3Å; A177-Q179 PolarHBondContact O-N 2.96Å; A177-I180 CarbonylContact O-C 3.51Å; A177-I180 PolarHBondContact O-N 3.29Å; A177-I180 VanDerWaalsContact O-O 3.11Å
178A87.5Confident78.8Confident87 Ų8763 Ų6372%0.71934%0.337SS*.Hα-helixtrans-63.3-33177.400000113.3N174 E175 I180N174-A178 WeakPolarHBondContact O-CB 3.46Å; N174-A178 PolarHBondContact O-N 2.95Å; E175-A178 PolarHBondContact O-N 3.41Å; A178-I180 PolarHBondContact O-N 3.24Å
179Q84Confident77.6Confident140 Ų14066.6 Ų66.665%0.65434%0.339SS*.THydrogen-bonded Turntrans-75.1-10.2173.8-72.7173.169.500113.9E175 A176 A177E175-Q179 WeakPolarHBondContact O-CG 3.49Å; E175-Q179 PolarHBondContact O-N 3.39Å; E175-Q179 VanDerWaalsContact O-N 3.07Å; E175-Q179 PolarHBondContact O-NE2 3.18Å; A176-Q179 PolarHBondContact O-N 2.98Å; A177-Q179 VanDerWaalsContact C-N 3.3Å; A177-Q179 PolarHBondContact O-N 2.96Å
180I82.7Confident76.4Confident2 Ų270.7 Ų70.71%0.0136%0.361CS..SBendtrans-123.778.3-170.2-65.5170.3000107.9S93 I94 W106 T110 A114 F118 A176 A177 A178 M182S93-I180 WeakPolarHBondContact OG-CG2 3.48Å; I94-I180 HydrophobicContact CB-CG2 4.06Å; I94-I180 HydrophobicContact CD1-CD1 3.71Å; I94-I180 HydrophobicContact CG2-CG2 4.41Å; W106-I180 HydrophobicContact CH2-CG1 4.02Å; W106-I180 HydrophobicContact CH2-CG2 4.42Å; W106-I180 HydrophobicContact CZ2-CD1 4.19Å; W106-I180 HydrophobicContact CZ2-CG1 3.62Å; T110-I180 HydrophobicContact CG2-CD1 3.99Å; A114-I180 HydrophobicContact CB-CD1 3.67Å; F118-I180 WeakPolarHBondContact CE1-O 2.9Å; F118-I180 HydrophobicContact CE2-CG2 4.02Å; F118-I180 HydrophobicContact CZ-CB 3.92Å; F118-I180 HydrophobicContact CZ-CG2 3.72Å; F118-I180 WeakPolarHBondContact CZ-O 3.4Å; A176-I180 WeakPolarHBondContact O-CB 3.34Å; A176-I180 WeakPolarHBondContact O-CD1 3.38Å; A176-I180 VanDerWaalsContact O-CG1 3.26Å; A176-I180 WeakPolarHBondContact O-CG1 3.39Å; A176-I180 PolarHBondContact O-N 3.01Å; A177-I180 CarbonylContact O-C 3.51Å; A177-I180 PolarHBondContact O-N 3.29Å; A177-I180 VanDerWaalsContact O-O 3.11Å; A178-I180 PolarHBondContact O-N 3.24Å; I180-M182 PolarHBondContact O-N 2.62Å
181S68Low75Confident76 Ų7674.8 Ų74.853%0.53138%0.379SS..  trans-53.6123.7-176.5175.90000112.3S93 M183S93-S181 WeakPolarHBondContact CB-O 3.25Å; S93-S181 PolarHBondContact OG-O 3.11Å; S181-M183 PolarHBondContact O-N 3.36Å; S181-M183 VanDerWaalsContact O-N 3.11Å
182M60.9Low73.8Confident59 Ų5975 Ų7529%0.29138%0.378SS..  trans-73.498.6168.8-71.2-152.9-55.400109.3L92 F118 T121 I180L92-M182 HydrophobicContact CD2-CG 4.23Å; L92-M182 HydrophobicContact CD2-SD 3.68Å; F118-M182 HydrophobicContact CB-SD 4.29Å; F118-M182 HydrophobicContact CD1-CG 3.6Å; F118-M182 HydrophobicContact CD1-SD 3.74Å; F118-M182 HydrophobicContact CE1-CG 3.54Å; F118-M182 HydrophobicContact CE1-SD 4.31Å; F118-M182 HydrophobicContact CG-CG 4.24Å; F118-M182 HydrophobicContact CG-SD 4Å; F118-M182 HydrophobicContact CZ-CG 4.11Å; T121-M182 HydrophobicContact CG2-CE 4.29Å; T121-M182 WeakPolarHBondContact OG1-CE 3.31Å; I180-M182 PolarHBondContact O-N 2.62Å
183M57.8Low72.5Confident24 Ų2474.3 Ų74.312%0.11838%0.384CS..  trans-72.5131.1171.7-67.4-175.322.100110.2S181 E187 F188 K191S181-M183 PolarHBondContact O-N 3.36Å; S181-M183 VanDerWaalsContact O-N 3.11Å; M183-E187 WeakPolarHBondContact CG-OE2 3.46Å; M183-F188 HydrophobicContact CE-CB 4.25Å; M183-F188 HydrophobicContact CE-CD2 4.26Å; M183-K191 HydrophobicContact CE-CD 3.66Å; M183-K191 HydrophobicContact SD-CD 4.05Å; M183-K191 PolarHBondContact SD-NZ 3.42Å
184S56.6Low71.1Confident29 Ų2979.5 Ų79.520%0.20341%0.411CS..  trans-76.3162.717071.70000111E186 E187 F188S184-E186 PolarHBondContact O-N 2.94Å; S184-E186 PolarHBondContact OG-N 2.74Å; S184-E187 PolarHBondContact O-N 2.9Å; S184-E187 PolarHBondContact OG-N 3.17Å; S184-E187 VanDerWaalsContact OG-N 3.1Å; S184-F188 PolarHBondContact O-N 2.64Å; S184-F188 VanDerWaalsContact O-N 3.08Å
185E59.4Low69.4Low85 Ų8578.3 Ų78.340%0.39741%0.413SS..Hα-helixtrans-60.7-27.1172.9-152.7-166.8129.500112.4G125 R189G125-E185 PolarHBondContact O-N 2.92Å; E185-R189 WeakPolarHBondContact O-CD 3.43Å; E185-R189 WeakPolarHBondContact O-CG 3.35Å; E185-R189 PolarHBondContact O-N 3.02Å; E185-R189 IonicContact OE1-CZ 3.97Å; E185-R189 VanDerWaalsContact OE1-CZ 3.26Å; E185-R189 IonicContact OE1-NE 3.12Å; E185-R189 PolarHBondContact OE1-NE 3.08Å; E185-R189 IonicContact OE1-NH2 2.69Å; E185-R189 PolarHBondContact OE1-NH2 3.38Å
186E62.2Low67.8Low145 Ų14577.5 Ų77.568%0.67841%0.412SS*.Hα-helixtrans-71.6-50.1176.3-62.6179.6157.700111.4S184 F188 R189 D190S184-E186 PolarHBondContact O-N 2.94Å; S184-E186 PolarHBondContact OG-N 2.74Å; E186-F188 PolarHBondContact O-N 3.06Å; E186-R189 WeakPolarHBondContact O-CB 3.35Å; E186-R189 PolarHBondContact O-N 3.21Å; E186-D190 PolarHBondContact O-N 3.24Å
187E60.5Low66.1Low79 Ų7980.4 Ų80.437%0.36943%0.432SS..Hα-helixtrans-56.6-38173.6-75.3-162.4169.800112.1M183 S184 D190 K191M183-E187 WeakPolarHBondContact CG-OE2 3.46Å; S184-E187 PolarHBondContact O-N 2.9Å; S184-E187 PolarHBondContact OG-N 3.17Å; S184-E187 VanDerWaalsContact OG-N 3.1Å; E187-D190 PolarHBondContact O-N 2.9Å; E187-K191 HydrophobicContact CB-CD 4.47Å; E187-K191 VanDerWaalsContact O-CB 3.28Å; E187-K191 WeakPolarHBondContact O-CB 3.39Å; E187-K191 WeakPolarHBondContact O-CD 3.38Å; E187-K191 WeakPolarHBondContact O-CG 3.31Å; E187-K191 PolarHBondContact O-N 2.68Å; E187-K191 IonicContact OE2-NZ 2.67Å; E187-K191 PolarHBondContact OE2-NZ 2.79Å
188F60.5Low64.4Low57 Ų5785.2 Ų85.225%0.2546%0.456CS..Hα-helixtrans-66.4-42.1177.1176.8-100.3000112.1H98 E100 M183 S184 E186 D190 K192H98-F188 AromaticContact CE1-CD2 3.6Å; H98-F188 AromaticContact CE1-CG 3.85Å; H98-F188 AromaticContact ND1-CD2 3.55Å; E100-F188 VanDerWaalsContact OE1-CD2 3.29Å; E100-F188 WeakPolarHBondContact OE1-CD2 3.35Å; E100-F188 VanDerWaalsContact OE1-CE2 3.31Å; E100-F188 WeakPolarHBondContact OE1-CE2 3.33Å; M183-F188 HydrophobicContact CE-CB 4.25Å; M183-F188 HydrophobicContact CE-CD2 4.26Å; S184-F188 PolarHBondContact O-N 2.64Å; S184-F188 VanDerWaalsContact O-N 3.08Å; E186-F188 PolarHBondContact O-N 3.06Å; F188-D190 VanDerWaalsContact C-N 3.33Å; F188-D190 PolarHBondContact O-N 3.41Å; F188-K192 HydrophobicContact CE1-CD 4Å; F188-K192 HydrophobicContact CZ-CD 4.13Å; F188-K192 WeakPolarHBondContact O-CB 3.48Å; F188-K192 PolarHBondContact O-N 3.03Å
189R65.1Low62.3Low152 Ų15285.8 Ų85.857%0.57445%0.451SS*.Hα-helixtrans-60-44.1174.7-73.4161.8-179.8-1465.2110.9E185 E186 K192 A193E185-R189 WeakPolarHBondContact O-CD 3.43Å; E185-R189 WeakPolarHBondContact O-CG 3.35Å; E185-R189 PolarHBondContact O-N 3.02Å; E185-R189 IonicContact OE1-CZ 3.97Å; E185-R189 VanDerWaalsContact OE1-CZ 3.26Å; E185-R189 IonicContact OE1-NE 3.12Å; E185-R189 PolarHBondContact OE1-NE 3.08Å; E185-R189 IonicContact OE1-NH2 2.69Å; E185-R189 PolarHBondContact OE1-NH2 3.38Å; E186-R189 WeakPolarHBondContact O-CB 3.35Å; E186-R189 PolarHBondContact O-N 3.21Å; R189-K192 PolarHBondContact O-N 3.15Å; R189-A193 WeakPolarHBondContact O-CB 3.44Å; R189-A193 PolarHBondContact O-N 3.18Å
190D67Low60.2Low119 Ų11983.4 Ų83.464%0.63645%0.45SS*.Hα-helixtrans-69.6-46.1179.5-72.9-10.8000112.7E186 E187 F188 K192 A193 L194E186-D190 PolarHBondContact O-N 3.24Å; E187-D190 PolarHBondContact O-N 2.9Å; F188-D190 VanDerWaalsContact C-N 3.33Å; F188-D190 PolarHBondContact O-N 3.41Å; D190-K192 VanDerWaalsContact C-N 3.27Å; D190-K192 PolarHBondContact O-N 3.18Å; D190-A193 PolarHBondContact O-N 3.15Å; D190-L194 WeakPolarHBondContact O-CB 3.46Å; D190-L194 PolarHBondContact O-N 2.69Å
191K62.4Low58.5Low101 Ų10188.2 Ų88.244%0.43948%0.481SS..Hα-helixtrans-60.4-37.4175.1-72.7162.2-178.1168.20111.5M183 E187 A195M183-K191 HydrophobicContact CE-CD 3.66Å; M183-K191 HydrophobicContact SD-CD 4.05Å; M183-K191 PolarHBondContact SD-NZ 3.42Å; E187-K191 HydrophobicContact CB-CD 4.47Å; E187-K191 VanDerWaalsContact O-CB 3.28Å; E187-K191 WeakPolarHBondContact O-CB 3.39Å; E187-K191 WeakPolarHBondContact O-CD 3.38Å; E187-K191 WeakPolarHBondContact O-CG 3.31Å; E187-K191 PolarHBondContact O-N 2.68Å; E187-K191 IonicContact OE2-NZ 2.67Å; E187-K191 PolarHBondContact OE2-NZ 2.79Å; K191-A195 PolarHBondContact O-N 2.93Å
192K65Low57.8Low117 Ų11789 Ų8951%0.50949%0.485SS..Hα-helixtrans-72.3-36.8175.2-172.4175.7-177.8179.10112.8F188 R189 D190 A195 N196F188-K192 HydrophobicContact CE1-CD 4Å; F188-K192 HydrophobicContact CZ-CD 4.13Å; F188-K192 WeakPolarHBondContact O-CB 3.48Å; F188-K192 PolarHBondContact O-N 3.03Å; R189-K192 PolarHBondContact O-N 3.15Å; D190-K192 VanDerWaalsContact C-N 3.27Å; D190-K192 PolarHBondContact O-N 3.18Å; K192-A195 PolarHBondContact O-N 3.24Å; K192-N196 WeakPolarHBondContact O-CB 3.34Å; K192-N196 VanDerWaalsContact O-CG 3.27Å; K192-N196 PolarHBondContact O-N 3.02Å
193A67.8Low57.9Low55 Ų5591.7 Ų91.746%0.45551%0.506SS..Hα-helixtrans-63.4-43172.600000111.2R189 D190 N196 S197R189-A193 WeakPolarHBondContact O-CB 3.44Å; R189-A193 PolarHBondContact O-N 3.18Å; D190-A193 PolarHBondContact O-N 3.15Å; A193-N196 PolarHBondContact O-N 3.48Å; A193-S197 WeakPolarHBondContact O-CB 3.16Å; A193-S197 PolarHBondContact O-N 3Å; A193-S197 PolarHBondContact O-OG 2.83Å
194L62.6Low57.8Low110 Ų11096 Ų9658%0.57654%0.536SS*.Hα-helixtrans-67.6-35176.6-173.162.3000112.9D190 S197 N198D190-L194 WeakPolarHBondContact O-CB 3.46Å; D190-L194 PolarHBondContact O-N 2.69Å; L194-S197 PolarHBondContact O-OG 2.85Å; L194-N198 PolarHBondContact O-ND2 3Å
195A56.2Low57.5Low59 Ų59100.1 Ų100.149%0.48856%0.562SS.*Hα-helixtrans-64-43.417100000111.6K191 K192 T199K191-A195 PolarHBondContact O-N 2.93Å; K192-A195 PolarHBondContact O-N 3.24Å; A195-T199 PolarHBondContact O-OG1 3.43Å
196N57.2Low56.9Low109 Ų109102.2 Ų102.258%0.58358%0.581SS**Hα-helixtrans-70.6-38.1-179.6-71.6-10.2000113K192 A193 N198 T199K192-N196 WeakPolarHBondContact O-CB 3.34Å; K192-N196 VanDerWaalsContact O-CG 3.27Å; K192-N196 PolarHBondContact O-N 3.02Å; A193-N196 PolarHBondContact O-N 3.48Å; N196-N198 VanDerWaalsContact C-N 3.27Å; N196-N198 PolarHBondContact O-N 3.19Å; N196-T199 WeakPolarHBondContact O-CB 3.41Å; N196-T199 PolarHBondContact O-N 3.23Å
197S55.6Low55.8Low71 Ų71100.8 Ų100.850%0.49758%0.582SS.*Hα-helixtrans-66.7-27.2-178.864.90000113.4A193 L194 T199A193-S197 WeakPolarHBondContact O-CB 3.16Å; A193-S197 PolarHBondContact O-N 3Å; A193-S197 PolarHBondContact O-OG 2.83Å; L194-S197 PolarHBondContact O-OG 2.85Å; S197-T199 PolarHBondContact O-N 3.44Å
198N52.7Low54.8Low114 Ų114104.2 Ų104.261%0.6160%0.602SS**THydrogen-bonded Turntrans-81.19.1175.8-72.9-61.6000114.1L194 N196L194-N198 PolarHBondContact O-ND2 3Å; N196-N198 VanDerWaalsContact C-N 3.27Å; N196-N198 PolarHBondContact O-N 3.19Å
199T44.4Very low53.9Low99 Ų99107.8 Ų107.861%0.60762%0.622SS**THydrogen-bonded Turntrans-103.2-4.4-175.4-55.50000113.9A195 N196 S197A195-T199 PolarHBondContact O-OG1 3.43Å; N196-T199 WeakPolarHBondContact O-CB 3.41Å; N196-T199 PolarHBondContact O-N 3.23Å; S197-T199 PolarHBondContact O-N 3.44Å
200S40.4Very low52.6Low90 Ų90104.3 Ų104.363%0.62963%0.626SS**SBendtrans-89.4126.5172.648.70000112
201P46.9Very low51.3Low102 Ų102105.6 Ų105.666%0.66263%0.633SS**PPolyproline II helixtrans-73.3139.2171.230.1-33000110.3
202P53.5Low50.2Low94 Ų94107.4 Ų107.461%0.6165%0.647SS**PPolyproline II helixtrans-66.5147.7172.228.9-34.4000110.6
203P60.9Low49.3Very low115 Ų115109.8 Ų109.875%0.74767%0.665SS**PPolyproline II helixtrans-63.6145.2174.427.8-34.4000110.7
204P56.8Low48.1Very low113 Ų113114.2 Ų114.273%0.73468%0.681SS**PPolyproline II helixtrans-65.6144.5178.428.3-34.7000110.9T206P204-T206 PolarHBondContact O-N 3.31Å
205P50.8Low47.2Very low116 Ų116117.3 Ų117.375%0.75369%0.693SS**PPolyproline II helixtrans-69121.5-17927.5-34000111.3T207P205-T207 PolarHBondContact O-N 2.98Å
206T45.9Very low46.3Very low129 Ų129122.7 Ų122.779%0.79171%0.708SS**  trans-61.3104.4172.1-55.30000109.6P204 I208P204-T206 PolarHBondContact O-N 3.31Å; T206-I208 PolarHBondContact O-N 2.93Å
207T38.6Very low45.2Very low116 Ų116123 Ų12371%0.71271%0.713SS**  trans-73.898.6176.3-59.40000108.9P205 I209P205-T207 PolarHBondContact O-N 2.98Å; T207-I209 HydrophobicContact CG2-CG1 4.39Å; T207-I209 PolarHBondContact O-N 3.42Å; T207-I209 VanDerWaalsContact O-N 3.12Å
208I41.3Very low44.4Very low151 Ų151126 Ų12677%0.77472%0.724SS**  trans-69.1106168.6-60.6177.5000107.1T206 A210T206-I208 PolarHBondContact O-N 2.93Å; I208-A210 PolarHBondContact O-N 3.21Å; I208-A210 VanDerWaalsContact O-N 3.11Å
209I41.6Very low43.7Very low132 Ų132125.7 Ų125.768%0.67773%0.731SS**  trans-73.8102173.5-59.8178.8000107.7T207 N211T207-I209 HydrophobicContact CG2-CG1 4.39Å; T207-I209 PolarHBondContact O-N 3.42Å; T207-I209 VanDerWaalsContact O-N 3.12Å; I209-N211 VanDerWaalsContact C-N 3.33Å; I209-N211 WeakPolarHBondContact CG2-OD1 3.36Å; I209-N211 PolarHBondContact O-N 3.24Å
210A36.8Very low43.4Very low79 Ų79128.3 Ų128.365%0.65374%0.739SS**  trans-73.785.2174.100000110.4I208 N212I208-A210 PolarHBondContact O-N 3.21Å; I208-A210 VanDerWaalsContact O-N 3.11Å; A210-N212 PolarHBondContact O-N 2.9Å
211N40.6Very low43.4Very low146 Ų146129.6 Ų129.678%0.78175%0.748SS**  trans-73.779.3168.8-82.1-3.6000110.1I209 N213I209-N211 VanDerWaalsContact C-N 3.33Å; I209-N211 WeakPolarHBondContact CG2-OD1 3.36Å; I209-N211 PolarHBondContact O-N 3.24Å; N211-N213 PolarHBondContact O-N 3.48Å
212N38.5Very low42.9Very low139 Ų139127.7 Ų127.774%0.74375%0.747SS**  trans-68.4115.2163.2-69.3-4.6000108.8A210A210-N212 PolarHBondContact O-N 2.9Å
213N46.7Very low42.2Very low166 Ų166131.1 Ų131.189%0.88876%0.759SS**  trans-16292.1157.9-94.2-30.9000107.8N211N211-N213 PolarHBondContact O-N 3.48Å
214D41.3Very low41Very low148 Ų148130.7 Ų130.779%0.79175%0.754SS**  trans-78.2164.6172.9-85-61.8000112.4
215H43.6Very low40.3Very low176 Ų176130.8 Ų130.882%0.81576%0.758SS**  trans83.4141.8164.1-71-68.5000121.3
216Q39.1Very low39.6Very low172 Ų172133.4 Ų133.480%0.80476%0.76SS**  trans66.494.6166.5-68.6176.2-9.600115.7
217T34.2Very low39.3Very low114 Ų114132 Ų13270%0.69976%0.756SS**  cis100.7143.244.3670000113.7
218D37.4Very low39.3Very low134 Ų134132.9 Ų132.972%0.71776%0.756SS**  trans84.8114.1156.2-52.3-48.1000121.4
219S38.9Very low39.1Very low109 Ų109132.9 Ų132.976%0.76276%0.756SS**  trans78148.3138.480.80000119
220I38.4Very low38.9Very low153 Ų153131 Ų13179%0.78576%0.755SS**  cis-157.3159.7-14-117.5168.1000108.7
221S40.2Very low38.9Very low117 Ų117132.5 Ų132.582%0.81876%0.761SS**  trans7.1147.7168.567.40000122
222G35.5Very low38.7Very low62 Ų62128.7 Ų128.764%0.63976%0.756SS**  cis151.5-1639.900000111.3
223I39.9Very low38.7Very low167 Ų167129.2 Ų129.286%0.85676%0.759SS**  trans71.7126.2177.9-46.4173.9000113.5
224T35.8Very low38.3Very low106 Ų106127.4 Ų127.465%0.6575%0.749SS**  cis123.2113.42.2-70.20000111.4
225S40.3Very low38.1Very low115 Ų115127.4 Ų127.480%0.80475%0.747SS**  trans165.1116.5146.5-75.40000108.3
226Q37.4Very low37.6Very low170 Ų170125.6 Ų125.679%0.79474%0.744SS**  cis90.2149.944.9-73.8-155.514.200115.9
227S39.6Very low37.5Very low101 Ų101121.8 Ų121.871%0.70674%0.736SS**  trans84.8143166.682.20000118.5
228N38.7Very low37.5Very low134 Ų134121.3 Ų121.372%0.71774%0.737SS**  cis-169.4151.1-15.7-109.1-12.1000114.1
229L37.2Very low37.7Very low150 Ų150119.2 Ų119.279%0.78573%0.733SS**  trans59.6165.8148.3-86.570.9000118.6
230S37.7Very low37.7Very low93 Ų93120.6 Ų120.665%0.6574%0.737SS**  cis-168.4177.8-10.3-110.40000108.8
231S36.1Very low37.9Very low110 Ų110118.5 Ų118.577%0.76973%0.734SS**  cis179.3147.1-35.4-81.80000109.7
232G37.3Very low37.6Very low67 Ų67117.9 Ų117.969%0.69173%0.729SS**  trans88.9166.5173.500000115.5
233N38.3Very low37.6Very low150 Ų150121.1 Ų121.180%0.80274%0.736SS**  cis-170.5161.11.7-97.9-9.4000109
234L36.7Very low37.6Very low128 Ų128117.6 Ų117.667%0.6773%0.727SS**  cis-172.5137.1-26.8-125.5-179.4000108.6
235I37.1Very low37.6Very low148 Ų148118.2 Ų118.276%0.75973%0.725SS**  trans52.8164.7170.938.776.9000117.8
236N34.6Very low37.4Very low138 Ų138123 Ų12374%0.73873%0.727SS**  cis-147.5-174.66.6-141.53.7000108.5
237S36.2Very low37.3Very low91 Ų91120.1 Ų120.164%0.63672%0.721SS**  cis-159.8-1686.5-157.10000111.9
238S34.6Very low37.2Very low104 Ų104121.4 Ų121.473%0.72772%0.724SS**  trans-72.8175.9169.759.90000114.1
239S40.5Very low37.3Very low91 Ų91119.3 Ų119.364%0.63672%0.718SS**  cis-170.3139.735.154.50000118.2
240T39.3Very low37.3Very low137 Ų137120.8 Ų120.884%0.8472%0.719SS**  trans76.1154.4133.854.20000124.1
241P42.3Very low37Very low110 Ų110121.1 Ų121.171%0.71472%0.721SS**  trans-137.4-154.8-153.645.1-24.4000115.9
242S35Very low37.1Very low103 Ų103124.4 Ų124.472%0.7273%0.726SS**  trans88.6144174.6-32.10000114
243T34.9Very low37.2Very low130 Ų130126 Ų12680%0.79873%0.725SS**  cis-154.3-179.35.2-12.10000107.5
244S39.5Very low36.9Very low93 Ų93123.8 Ų123.865%0.6572%0.721SS**  cis-155.3158.87.949.40000110.3
245I36.2Very low36.9Very low119 Ų119126.1 Ų126.161%0.6173%0.733SS**  39.1122.695.3-25.9170.6000112.7
246Y36.7Very low36.7Very low217 Ų217124.2 Ų124.285%0.85173%0.733SS**  cis-136.3171.732.2-77.5-107.8000112.8
247T34.7Very low36.8Very low108 Ų108123.7 Ų123.766%0.66374%0.74SS**  cis-175.9154.1-29.6-78.50000107
248T37Very low36.6Very low128 Ų128124.8 Ų124.879%0.78575%0.748SS**  trans-111.7-140.717765.60000109.7
249P41.7Very low36.6Very low90 Ų90126.4 Ų126.458%0.58475%0.753SS**  cis-124.8-156.1-5.627.1-0.3000113.5
250F35.9Very low36.4Very low182 Ų182130.1 Ų130.180%0.79876%0.76SS**  trans81122.7172.2-54.5-71.6000117.4
251S33Very low36Very low100 Ų100128.3 Ų128.370%0.69975%0.753SS**  cis103.7126.74.6-48.20000117.6
252M38.1Very low35.5Very low179 Ų179130.9 Ų130.988%0.88276%0.761SS**  trans70.8159.8156.5-64.4-62.7-177.600118.4
253P39.2Very low35.3Very low101 Ų101132.5 Ų132.566%0.65677%0.767SS**  cis-138.4173.3-37.138.9-22.9000115.2
254S31.9Very low35.3Very low103 Ų103132.1 Ų132.172%0.7277%0.765SS**  trans9.2137.9151.263.20000122.1
255L36.1Very low34.9Very low176 Ų176135.4 Ų135.492%0.92178%0.775SS**  -144.1153.7128.1-149.169.9000111.9
256S33.6Very low34.8Very low109 Ų109136.7 Ų136.776%0.76278%0.782SS**  trans-105.7154.4-173.252.30000113.1
257S35.8Very low34.4Very low126 Ų126132.8 Ų132.888%0.88178%0.78SS**  trans-154.1154.8142.854.10000109.3
258S31.8Very low34.4Very low114 Ų114135.8 Ų135.880%0.79779%0.787SS**  trans-148.1144.1-167.2530000111.4
259T36.4Very low34.2Very low138 Ų138135.5 Ų135.585%0.84778%0.781SS**  trans-143.5122.2166.2-47.70000111.3
260Q35.4Very low33.9Very low169 Ų169140.4 Ų140.479%0.7980%0.798SS**  trans-32.9134.1166.1-70.1152.5-9.900113.5
261S30.5Very low33.7Very low99 Ų99138.2 Ų138.269%0.69280%0.795SS**  71.8115.852.882.80000114.5
262N31.9Very low33.8Very low164 Ų164137.9 Ų137.988%0.87779%0.793SS**  trans-157.3126.4142.7-108-18.4000110.3
263T30.5Very low33.7Very low138 Ų138136.9 Ų136.985%0.84779%0.785SS**  trans-111130.1171.4420000109
264T35.8Very low33.4Very low121 Ų121138.5 Ų138.574%0.74279%0.788SS**  trans-133.3111.5169.8480000109.7
265N30.3Very low33.5Very low163 Ų163145.3 Ų145.387%0.87280%0.798SS**  trans-70.7134.6163.6-66.8-36000108.5
266I34.5Very low33.4Very low146 Ų146142.9 Ų142.975%0.74979%0.791SS**  trans-128.4112.7163.1-60.9-177.8000107.7
267T27.7Very low33.4Very low134 Ų134140.9 Ų140.982%0.82279%0.787SS**  trans-11196.1174450000109.8
268E35.7Very low33.3Very low171 Ų171144.7 Ų144.780%0.79979%0.788SS**  trans-142.9109165.7-93163-15400105.9
269N32.2Very low33.4Very low123 Ų123144.9 Ų144.966%0.65879%0.786SS**  61.887.659.5-171.721.2000113.7N271N269-N271 PolarHBondContact OD1-ND2 3.21Å
270M34.9Very low33.2Very low193 Ų193143.9 Ų143.995%0.95179%0.785SS**  trans-127.1135.4141.5-79-153.3158.300110.4
271N32.2Very low33.2Very low135 Ų135144.9 Ų144.972%0.72278%0.783SS**  trans-100.1-176.7-172.4-102.3-75000111.6N269N269-N271 PolarHBondContact OD1-ND2 3.21Å
272S34.9Very low33.3Very low94 Ų94146.2 Ų146.266%0.65779%0.787SS**  trans82.9140.9168.682.40000116.1
273H36.6Very low33.3Very low157 Ų157147.4 Ų147.473%0.72778%0.78SS**  cis-124.2135.32.9-74.2-93.2000110.5
274L32.5Very low33.6Very low135 Ų135146.1 Ų146.171%0.70777%0.774SS**  44.4121.2104.5-54.9170.2000113.7
275W33.8Very low33.2Very low246 Ų246150.4 Ų150.493%0.93278%0.778SS**  -136.1165.953-90.971.9000115.8
276T34.5Very low33.4Very low126 Ų126152.6 Ų152.677%0.77377%0.774SS**  trans-113.4149.3-173.352.90000113.5
277G34.5Very low33.2Very low66 Ų66150.2 Ų150.268%0.6876%0.763SS**  trans-178.998.5166.400000118.1
278F32.5Very low33.6Very low207 Ų207150.7 Ų150.791%0.90876%0.756SS**  trans70.1153.7155.2-71.8-79.4000118.3
279P35.1Very low33.4Very low117 Ų117148.5 Ų148.576%0.7675%0.75SS**  -122.8166.4-126.527.2-6.5000116.2
280S31.5Very low33.7Very low117 Ų117150.1 Ų150.182%0.81876%0.757SS**  trans-54132.5176.3-49.10000113.5
281Y34.5Very low33.8Very low190 Ų190146.5 Ų146.575%0.74575%0.745SS**  trans-113.3118.5158.9-143.8-69.6000109.2Y283Y281-Y283 AromaticContact CD1-CD2 3.65Å; Y281-Y283 HydrophobicContact CD1-CD2 3.65Å; Y281-Y283 AromaticContact CD1-CE2 3.41Å; Y281-Y283 HydrophobicContact CD1-CE2 3.41Å; Y281-Y283 VanDerWaalsContact CD1-CE2 3.41Å; Y281-Y283 AromaticContact CE1-CD2 3.97Å; Y281-Y283 HydrophobicContact CE1-CD2 3.97Å; Y281-Y283 AromaticContact CE1-CE2 3.27Å; Y281-Y283 HydrophobicContact CE1-CE2 3.27Å; Y281-Y283 AromaticContact CE1-CZ 3.76Å
282V32.9Very low34.2Very low128 Ų128144.7 Ų144.778%0.77674%0.741SS**  trans-83.9125.4178178.10000109.1
283Y33.2Very low34.5Very low189 Ų189147.3 Ų147.374%0.74174%0.743SS**  trans-131.2149.1160.5-89.9-70.5000110Y281Y281-Y283 AromaticContact CD1-CD2 3.65Å; Y281-Y283 HydrophobicContact CD1-CD2 3.65Å; Y281-Y283 AromaticContact CD1-CE2 3.41Å; Y281-Y283 HydrophobicContact CD1-CE2 3.41Å; Y281-Y283 VanDerWaalsContact CD1-CE2 3.41Å; Y281-Y283 AromaticContact CE1-CD2 3.97Å; Y281-Y283 HydrophobicContact CE1-CD2 3.97Å; Y281-Y283 AromaticContact CE1-CE2 3.27Å; Y281-Y283 HydrophobicContact CE1-CE2 3.27Å; Y281-Y283 AromaticContact CE1-CZ 3.76Å
284P35.7Very low35Very low110 Ų110145.9 Ų145.971%0.71474%0.74SS**  trans-88162.8-159.235.2-36.6000113.8R286P284-R286 PolarHBondContact O-N 2.91Å
285Y28.3Very low35.2Very low212 Ų212141.7 Ų141.783%0.83172%0.724SS**  trans-48.5119.1171.6-152.8-99.4000112.1
286R33.8Very low35.6Very low208 Ų208137.1 Ų137.179%0.78571%0.708SS**  trans-135.7126.1166.7-168177.2-179.21176.2109.7P284 E288P284-R286 PolarHBondContact O-N 2.91Å; R286-E288 IonicContact CZ-OE1 3.1Å; R286-E288 IonicContact NE-OE1 3.68Å; R286-E288 PolarHBondContact NE-OE1 3Å; R286-E288 IonicContact NH2-OE1 3.73Å; R286-E288 PolarHBondContact O-N 2.85Å
287N29.2Very low36.4Very low97 Ų97138.3 Ų138.352%0.51970%0.698SS.*  trans-90.497.9-172.5-176.25.8000110.7
288E36.6Very low36.9Very low143 Ų143142.5 Ų142.567%0.66870%0.704SS**  trans-130.596.1171.6-72.8179-160.100109.6R286R286-E288 IonicContact CZ-OE1 3.1Å; R286-E288 IonicContact NE-OE1 3.68Å; R286-E288 PolarHBondContact NE-OE1 3Å; R286-E288 IonicContact NH2-OE1 3.73Å; R286-E288 PolarHBondContact O-N 2.85Å
289N33.1Very low37.3Very low125 Ų125134.8 Ų134.867%0.66868%0.676SS**  trans-61.5159163.8-83-51.4000110.4
290I38.5Very low37.5Very low158 Ų158138 Ų13881%0.8168%0.678SS**  trans84.479.1-170.7-48.2162.9000112.6
291T35.7Very low38.1Very low116 Ų116136 Ų13671%0.71266%0.662SS**  trans-73.6125.1154.639.80000109.5Q293T291-Q293 PolarHBondContact O-N 2.88Å; T291-Q293 VanDerWaalsContact O-N 3.17Å
292P41.2Very low38.7Very low97 Ų97132.5 Ų132.563%0.6366%0.66SS**  trans-74.2110176.429.9-33.4000109.6I294P292-I294 HydrophobicContact CB-CD1 4.12Å; P292-I294 HydrophobicContact CB-CG1 4.13Å; P292-I294 HydrophobicContact CG-CD1 4.29Å; P292-I294 PolarHBondContact O-N 2.99Å
293Q41.1Very low39Very low150 Ų150133.5 Ų133.570%0.70165%0.651SS**  trans-70.669.1177.9-77.8-73.90.300112T291 A295T291-Q293 PolarHBondContact O-N 2.88Å; T291-Q293 VanDerWaalsContact O-N 3.17Å; Q293-A295 PolarHBondContact O-N 3.36Å
294I46.4Very low39.4Very low127 Ų127130.2 Ų130.265%0.65164%0.638SS**  trans-80.1108.4-178.2-65.9170.7000110.1P292 Y296P292-I294 HydrophobicContact CB-CD1 4.12Å; P292-I294 HydrophobicContact CB-CG1 4.13Å; P292-I294 HydrophobicContact CG-CD1 4.29Å; P292-I294 PolarHBondContact O-N 2.99Å; I294-Y296 PolarHBondContact O-N 2.95Å
295A38.2Very low40.3Very low47 Ų47130.8 Ų130.839%0.38864%0.642SS.*SBendtrans59.828.7148.900000120.3Q293 W297 L298Q293-A295 PolarHBondContact O-N 3.36Å; A295-W297 PolarHBondContact O-N 3.49Å; A295-L298 HydrophobicContact CB-CD1 4.44Å
296Y40.9Very low41.1Very low149 Ų149126.5 Ų126.558%0.58464%0.637SS**G310 helixtrans-68.7-9.8165.1-89.6-84.3000114.5I294 L298I294-Y296 PolarHBondContact O-N 2.95Å; Y296-L298 VanDerWaalsContact C-N 3.3Å; Y296-L298 PolarHBondContact O-N 2.99Å
297W51Low41.9Very low151 Ų151121.6 Ų121.657%0.57263%0.633SS**G310 helixtrans-80.64.4-173.8-61.4103.4000115.8R103 S105 A295R103-W297 HydrophobicContact CB-CH2 4.26Å; R103-W297 HydrophobicContact CG-CH2 4.24Å; S105-W297 WeakPolarHBondContact OG-CZ3 3.44Å; A295-W297 PolarHBondContact O-N 3.49Å
298L45.4Very low43.2Very low154 Ų154122.9 Ų122.981%0.80665%0.646SS**G310 helixtrans-93.41.3-175.5-64.7175.9000114.7A295 Y296A295-L298 HydrophobicContact CB-CD1 4.44Å; Y296-L298 VanDerWaalsContact C-N 3.3Å; Y296-L298 PolarHBondContact O-N 2.99Å
299C42.2Very low43.4Very low46 Ų46125.1 Ų125.131%0.31165%0.654SS.*  trans-104.42.1-170-82.70000117P301 V554C299-P301 WeakPolarHBondContact O-CD 3.24Å; C299-V554 VanDerWaalsContact SG-CG2 3.54Å
300F37.9Very low44.3Very low185 Ų185125 Ų12581%0.81166%0.66SS**  trans-107.593.2-179.3-78.8-81.1000112.6V302F300-V302 PolarHBondContact O-N 2.93Å
301P43.9Very low44.4Very low75 Ų75126.4 Ų126.449%0.48767%0.666SS.*  trans-70.6114.7162.729.5-31.6000109.1C299 Y303 I561C299-P301 WeakPolarHBondContact O-CD 3.24Å; P301-Y303 HydrophobicContact CB-CD2 4.26Å; P301-Y303 HydrophobicContact CB-CE2 4.15Å; P301-Y303 HydrophobicContact CG-CD2 4.19Å; P301-Y303 HydrophobicContact CG-CE2 3.92Å; P301-Y303 PolarHBondContact O-N 3.11Å; P301-I561 HydrophobicContact CG-CD1 4.02Å
302V47.5Very low44.5Very low115 Ų115127.7 Ų127.770%0.69767%0.668SS**  trans-70.3100171.5-179.90000108.3F300 Y304F300-V302 PolarHBondContact O-N 2.93Å; V302-Y304 HydrophobicContact CG1-CD2 4.06Å; V302-Y304 HydrophobicContact CG1-CE2 3.68Å; V302-Y304 PolarHBondContact O-N 2.9Å
303Y40Very low44.2Very low149 Ų149127.4 Ų127.458%0.58467%0.674SS**  trans-79.5112.1172.9-89.1-90.3000109.8P301 I561P301-Y303 HydrophobicContact CB-CD2 4.26Å; P301-Y303 HydrophobicContact CB-CE2 4.15Å; P301-Y303 HydrophobicContact CG-CD2 4.19Å; P301-Y303 HydrophobicContact CG-CE2 3.92Å; P301-Y303 PolarHBondContact O-N 3.11Å; Y303-I561 HydrophobicContact CE2-CG2 4.29Å
304Y41.7Very low44Very low121 Ų121126.8 Ų126.848%0.47568%0.676SS.*PPolyproline II helixtrans-85.8132.3161.2-76.1-90.3000109.3E21 V302 V306E21-Y304 PolarHBondContact OE1-OH 3.39Å; E21-Y304 VanDerWaalsContact OE1-OH 3.14Å; V302-Y304 HydrophobicContact CG1-CD2 4.06Å; V302-Y304 HydrophobicContact CG1-CE2 3.68Å; V302-Y304 PolarHBondContact O-N 2.9Å; Y304-V306 PolarHBondContact O-N 3.35Å
305P52.7Low43.5Very low122 Ų122125.2 Ų125.279%0.79268%0.676SS**PPolyproline II helixtrans-67.3128.9165.828.7-32.2000109.3
306V46.9Very low43.4Very low121 Ų121128.3 Ų128.373%0.73370%0.695SS**PPolyproline II helixtrans-89.6122.3170.1-178.50000107.2Y304Y304-V306 PolarHBondContact O-N 3.35Å
307P49.8Very low43.3Very low106 Ų106126.6 Ų126.669%0.68870%0.704SS**PPolyproline II helixtrans-65.7143.9177.927.4-34.1000110.6
308P56Low42.6Very low124 Ų124124.1 Ų124.181%0.80571%0.711SS**PPolyproline II helixtrans-66.3137.9-179.227.2-34.3000111.4
309F41.4Very low42.2Very low189 Ų189124.8 Ų124.883%0.82971%0.714SS**PPolyproline II helixtrans-68.6133.8170.9-74.1-89.5000110.2M311F309-M311 PolarHBondContact O-N 2.9Å
310P52.6Low42Very low123 Ų123126.3 Ų126.380%0.79973%0.73SS**PPolyproline II helixtrans-69123.4174.127.9-33.2000110.3N312P310-N312 PolarHBondContact O-N 2.82Å
311M39.4Very low41.8Very low187 Ų187124.4 Ų124.492%0.92173%0.733SS**PPolyproline II helixtrans-68.5122.9167.3-81.7-168.3164.400109.9F309 A313F309-M311 PolarHBondContact O-N 2.9Å; M311-A313 PolarHBondContact O-N 2.76Å
312N37.8Very low41.3Very low143 Ų143124.1 Ų124.177%0.76575%0.745SS**  trans-76.8106.3172.1-179.612.6000109.9P310P310-N312 PolarHBondContact O-N 2.82Å
313A34.7Very low40.8Very low92 Ų92126.2 Ų126.276%0.7676%0.757SS**  trans-117.255.3-177.900000112.3M311M311-A313 PolarHBondContact O-N 2.76Å
314N37.6Very low40.3Very low136 Ų136124.1 Ų124.173%0.72776%0.764SS**  trans-93.5107175.5-87.3-12.6000113.2
315S36.9Very low40Very low95 Ų95124 Ų12466%0.66478%0.781SS**  trans38.590.4136.944.10000120.1
316S35.1Very low38.9Very low111 Ų111123.8 Ų123.878%0.77678%0.778SS**  37.2113.5120.662.50000120.5
317S38.7Very low38.6Very low113 Ų113125.1 Ų125.179%0.7978%0.779SS**  trans-175.8156.5130.2390000112.1
318S37.3Very low37.7Very low100 Ų100126.7 Ų126.770%0.69978%0.782SS**  trans29.3141.4151.6560000121.5
319L36Very low36.5Very low167 Ų167126.2 Ų126.287%0.87478%0.781SS**  cis-179.9175.1-10.5-119.1156.4000106.6
320A37.4Very low36.1Very low78 Ų78120.9 Ų120.965%0.64578%0.78SS**  trans58.19715800000120.3
321T34.4Very low35.1Very low145 Ų145122.3 Ų122.389%0.8979%0.787SS**  28.8132.1124.1560000121.5
322G33.6Very low34.9Very low70 Ų70118 Ų11872%0.72278%0.781SS**  trans16890.9147.100000120.9
323V37.1Very low34.8Very low158 Ų158117.2 Ų117.296%0.95879%0.786SS**  trans67.8162.8144.7-169.70000118
324S28.3Very low34.8Very low105 Ų105116.3 Ų116.373%0.73479%0.786SS**  trans-129142.8-173175.50000111.8
325S37.2Very low35Very low119 Ų119117.2 Ų117.283%0.83279%0.786SS**  trans-158.6157.3156.156.10000111.1
326T29.7Very low35.5Very low117 Ų117124 Ų12472%0.71880%0.797SS**  trans-113.9178.4-170.650.10000112.8
327I39.3Very low36.5Very low150 Ų150125.8 Ų125.877%0.76980%0.796SS**  trans80.5138.2168.4-54.6156000112.8
328D30.6Very low37.3Very low139 Ų139122.9 Ų122.974%0.74377%0.774SS**  cis-138.3175.65.9-141.3-35000114.2
329S31.7Very low38.1Very low113 Ų113126.2 Ų126.279%0.7978%0.784SS**  trans-36.9141.5172-52.10000118.7
330G32.9Very low40.1Very low77 Ų77121 Ų12179%0.79476%0.761SS**  trans-149.8127.5164.300000111.7
331T30.4Very low41.5Very low154 Ų154124.3 Ų124.395%0.94576%0.761SS**  trans-83.3124.6-164.4-46.60000114.1
332A36Very low43.8Very low97 Ų97119.7 Ų119.780%0.80274%0.742SS**  trans-144.1136.8163.400000111G334A332-G334 PolarHBondContact O-N 2.7Å
333S35.6Very low45.9Very low126 Ų126121.4 Ų121.488%0.88173%0.732SS**  trans-86.1105.4-172.754.90000112.9
334G34.1Very low47.7Very low73 Ų73120 Ų12075%0.75371%0.709SS**  trans-84.1109.2170.600000112.7A332 R336A332-G334 PolarHBondContact O-N 2.7Å; G334-R336 PolarHBondContact O-N 2.92Å
335E42.8Very low49.8Very low154 Ų154118.7 Ų118.772%0.7269%0.694SS**PPolyproline II helixtrans-70.2117.2169.8-169.4169.7-170.400109.3I337 K351E335-I337 PolarHBondContact O-N 3.02Å; E335-K351 IonicContact OE1-NZ 3.26Å; E335-K351 PolarHBondContact OE1-NZ 3.47Å
336R46.9Very low51.8Low237 Ų237119 Ų11989%0.89468%0.68SS**PPolyproline II helixtrans-67.6123.9-176.1-73-176.5179.5168.2-0.1111.1G334G334-R336 PolarHBondContact O-N 2.92Å
337I56.5Low54Low149 Ų149114.9 Ų114.976%0.76466%0.661SS**PPolyproline II helixtrans-69124.1168.7-56.4173.2000108.2E335E335-I337 PolarHBondContact O-N 3.02Å
338P55.3Low55.8Low52 Ų52111.2 Ų111.234%0.33864%0.642SS.*PPolyproline II helixtrans-67134.5177.325.8-32.8000110.9S340 E343 W344P338-S340 VanDerWaalsContact C-N 3.28Å; P338-S340 PolarHBondContact O-N 2.96Å; P338-E343 HydrophobicContact CB-CB 3.73Å; P338-W344 HydrophobicContact CB-CB 4.3Å; P338-W344 HydrophobicContact CG-CB 3.67Å; P338-W344 HydrophobicContact CG-CG 4.15Å
339L54Low58Low171 Ų171113 Ų11390%0.89564%0.638SS**SBendtrans-85.50.1-171.8-68173.9000113.3E343L339-E343 PolarHBondContact N-OE2 2.62Å
340S79.1Confident60.3Low57 Ų57112.6 Ų112.640%0.39962%0.624SS.*SBendtrans-141.5153.2170.570.40000112.5P338 G342 E343 W344P338-S340 VanDerWaalsContact C-N 3.28Å; P338-S340 PolarHBondContact O-N 2.96Å; S340-G342 PolarHBondContact O-N 3.43Å; S340-E343 PolarHBondContact O-N 3.3Å; S340-E343 WeakPolarHBondContact OG-CG 3.33Å; S340-E343 PolarHBondContact OG-N 3.44Å; S340-W344 PolarHBondContact O-N 3.06Å
341F66.9Low62.4Low147 Ų147114.8 Ų114.865%0.64561%0.612SS**Hα-helixtrans-58.7-30.3173.1-179.9-113.3000112.7W344 L345F341-W344 AromaticContact CD2-CE3 3.94Å; F341-W344 HydrophobicContact CD2-CE3 3.94Å; F341-W344 HydrophobicContact CD2-CZ3 4.44Å; F341-W344 AromaticContact CE2-CE3 3.82Å; F341-W344 HydrophobicContact CE2-CE3 3.82Å; F341-W344 AromaticContact CE2-CZ3 3.88Å; F341-W344 HydrophobicContact CE2-CZ3 3.88Å; F341-W344 PolarHBondContact O-N 3.11Å; F341-L345 HydrophobicContact CD1-CD1 4Å; F341-L345 HydrophobicContact CD1-CG 4.48Å; F341-L345 HydrophobicContact CE1-CD1 3.47Å; F341-L345 VanDerWaalsContact CE1-CD1 3.47Å; F341-L345 HydrophobicContact CE1-CG 4.12Å; F341-L345 HydrophobicContact CE2-CD1 4.38Å; F341-L345 HydrophobicContact CE2-CD2 4.37Å; F341-L345 HydrophobicContact CE2-CG 4.16Å; F341-L345 HydrophobicContact CZ-CD1 3.69Å; F341-L345 HydrophobicContact CZ-CD2 4.17Å; F341-L345 HydrophobicContact CZ-CG 3.95Å; F341-L345 WeakPolarHBondContact O-CB 3.39Å; F341-L345 WeakPolarHBondContact O-CG 3.4Å; F341-L345 PolarHBondContact O-N 3.26Å
342G82.4Confident64.4Low48 Ų48113.6 Ų113.650%0.49560%0.595SS.*Hα-helixtrans-66.7-43.7174.800000113S340 K346S340-G342 PolarHBondContact O-N 3.43Å; G342-K346 WeakPolarHBondContact O-CB 3.38Å; G342-K346 PolarHBondContact O-N 3.2Å
343E76.6Confident66Low107 Ų107116.1 Ų116.150%0.559%0.588SS.*Hα-helixtrans-66.6-38.1173.1-72.4-179.9137.300112P338 L339 S340 K346 G347P338-E343 HydrophobicContact CB-CB 3.73Å; L339-E343 PolarHBondContact N-OE2 2.62Å; S340-E343 PolarHBondContact O-N 3.3Å; S340-E343 WeakPolarHBondContact OG-CG 3.33Å; S340-E343 PolarHBondContact OG-N 3.44Å; E343-K346 WeakPolarHBondContact O-CB 3.47Å; E343-K346 PolarHBondContact O-N 3.33Å; E343-G347 PolarHBondContact O-N 2.75Å
344W74.7Confident67.2Low127 Ų127113.7 Ų113.748%0.48157%0.571SS.*Hα-helixtrans-61.9-48.8175.3-176.978.8000112.2P338 S340 F341 K346 G347 I348P338-W344 HydrophobicContact CB-CB 4.3Å; P338-W344 HydrophobicContact CG-CB 3.67Å; P338-W344 HydrophobicContact CG-CG 4.15Å; S340-W344 PolarHBondContact O-N 3.06Å; F341-W344 AromaticContact CD2-CE3 3.94Å; F341-W344 HydrophobicContact CD2-CE3 3.94Å; F341-W344 HydrophobicContact CD2-CZ3 4.44Å; F341-W344 AromaticContact CE2-CE3 3.82Å; F341-W344 HydrophobicContact CE2-CE3 3.82Å; F341-W344 AromaticContact CE2-CZ3 3.88Å; F341-W344 HydrophobicContact CE2-CZ3 3.88Å; F341-W344 PolarHBondContact O-N 3.11Å; W344-K346 VanDerWaalsContact C-N 3.27Å; W344-K346 PolarHBondContact O-N 3.1Å; W344-G347 PolarHBondContact O-N 3.46Å; W344-I348 HydrophobicContact CD2-CG1 4.21Å; W344-I348 HydrophobicContact CE3-CG1 4.44Å; W344-I348 HydrophobicContact CH2-CD1 4.41Å; W344-I348 HydrophobicContact CH2-CG1 4.28Å; W344-I348 HydrophobicContact CZ2-CD1 3.9Å; W344-I348 HydrophobicContact CZ2-CG1 4.04Å; W344-I348 HydrophobicContact CZ3-CG1 4.48Å; W344-I348 WeakPolarHBondContact O-CG1 3.07Å; W344-I348 PolarHBondContact O-N 3.33Å
345L74Confident68.2Low79 Ų79113.6 Ų113.641%0.41456%0.563SS.*Hα-helixtrans-61.4-34.6174.8-76.3-179.9000112.8F341 R349F341-L345 HydrophobicContact CD1-CD1 4Å; F341-L345 HydrophobicContact CD1-CG 4.48Å; F341-L345 HydrophobicContact CE1-CD1 3.47Å; F341-L345 VanDerWaalsContact CE1-CD1 3.47Å; F341-L345 HydrophobicContact CE1-CG 4.12Å; F341-L345 HydrophobicContact CE2-CD1 4.38Å; F341-L345 HydrophobicContact CE2-CD2 4.37Å; F341-L345 HydrophobicContact CE2-CG 4.16Å; F341-L345 HydrophobicContact CZ-CD1 3.69Å; F341-L345 HydrophobicContact CZ-CD2 4.17Å; F341-L345 HydrophobicContact CZ-CG 3.95Å; F341-L345 WeakPolarHBondContact O-CB 3.39Å; F341-L345 WeakPolarHBondContact O-CG 3.4Å; F341-L345 PolarHBondContact O-N 3.26Å; L345-R349 WeakPolarHBondContact O-CB 3.11Å; L345-R349 PolarHBondContact O-N 3.2Å; L345-R349 VanDerWaalsContact O-N 3.15Å
346K78.6Confident68.5Low125 Ų125111 Ų11154%0.54356%0.562SS.*Hα-helixtrans-64.2-49.2173.8-177-178.9169.6-173.10110.8G342 E343 W344 I348 R349 E350G342-K346 WeakPolarHBondContact O-CB 3.38Å; G342-K346 PolarHBondContact O-N 3.2Å; E343-K346 WeakPolarHBondContact O-CB 3.47Å; E343-K346 PolarHBondContact O-N 3.33Å; W344-K346 VanDerWaalsContact C-N 3.27Å; W344-K346 PolarHBondContact O-N 3.1Å; K346-I348 PolarHBondContact O-N 3.41Å; K346-R349 PolarHBondContact O-N 3.32Å; K346-E350 WeakPolarHBondContact CE-OE1 3.45Å; K346-E350 WeakPolarHBondContact CG-OE1 3.35Å; K346-E350 IonicContact NZ-OE1 3.06Å; K346-E350 WeakPolarHBondContact O-CB 2.92Å; K346-E350 WeakPolarHBondContact O-CG 3.36Å; K346-E350 PolarHBondContact O-N 3.11Å
347G76.6Confident68.4Low30 Ų30105.3 Ų105.331%0.30955%0.554SS.*Hα-helixtrans-61.4-36.7177.300000114.1E343 W344 E350 K351E343-G347 PolarHBondContact O-N 2.75Å; W344-G347 PolarHBondContact O-N 3.46Å; G347-E350 PolarHBondContact O-N 2.8Å; G347-K351 PolarHBondContact O-N 3.2Å
348I75.3Confident67.5Low73 Ų73102.8 Ų102.837%0.37455%0.549SS..Hα-helixtrans-60.7-51.4171.7-67.3-75.2000110.4W344 K346 E350 K351 E352W344-I348 HydrophobicContact CD2-CG1 4.21Å; W344-I348 HydrophobicContact CE3-CG1 4.44Å; W344-I348 HydrophobicContact CH2-CD1 4.41Å; W344-I348 HydrophobicContact CH2-CG1 4.28Å; W344-I348 HydrophobicContact CZ2-CD1 3.9Å; W344-I348 HydrophobicContact CZ2-CG1 4.04Å; W344-I348 HydrophobicContact CZ3-CG1 4.48Å; W344-I348 WeakPolarHBondContact O-CG1 3.07Å; W344-I348 PolarHBondContact O-N 3.33Å; K346-I348 PolarHBondContact O-N 3.41Å; I348-E350 PolarHBondContact O-N 3.23Å; I348-K351 PolarHBondContact O-N 2.86Å; I348-E352 PolarHBondContact O-N 2.83Å
349R76.9Confident66.7Low176 Ų176106.3 Ų106.366%0.66457%0.57SS**Hα-helixtrans-64.9-28.1-179.6-173.9177.6-69.6166.6-1112.8L345 K346 K353L345-R349 WeakPolarHBondContact O-CB 3.11Å; L345-R349 PolarHBondContact O-N 3.2Å; L345-R349 VanDerWaalsContact O-N 3.15Å; K346-R349 PolarHBondContact O-N 3.32Å; R349-K353 WeakPolarHBondContact O-CG 3.34Å; R349-K353 PolarHBondContact O-N 2.76Å
350E80.3Confident65.8Low105 Ų105106.6 Ų106.649%0.49157%0.567SS.*Hα-helixtrans-76.4-43174.4-74.8168.3175.800111.5K346 G347 I348 E352 K353 S354K346-E350 WeakPolarHBondContact CE-OE1 3.45Å; K346-E350 WeakPolarHBondContact CG-OE1 3.35Å; K346-E350 IonicContact NZ-OE1 3.06Å; K346-E350 WeakPolarHBondContact O-CB 2.92Å; K346-E350 WeakPolarHBondContact O-CG 3.36Å; K346-E350 PolarHBondContact O-N 3.11Å; G347-E350 PolarHBondContact O-N 2.8Å; I348-E350 PolarHBondContact O-N 3.23Å; E350-E352 PolarHBondContact O-N 3.32Å; E350-K353 PolarHBondContact O-N 2.77Å; E350-S354 PolarHBondContact O-N 3.36Å; E350-S354 PolarHBondContact O-OG 3.46Å
351K76.7Confident63.6Low124 Ų124111 Ų11154%0.53959%0.586SS.*Hα-helixtrans-59.7-42.3172.2-81.7-174.8178176.90112.1E335 G347 I348 K353 S354 A355E335-K351 IonicContact OE1-NZ 3.26Å; E335-K351 PolarHBondContact OE1-NZ 3.47Å; G347-K351 PolarHBondContact O-N 3.2Å; I348-K351 PolarHBondContact O-N 2.86Å; K351-K353 PolarHBondContact O-N 3.27Å; K351-S354 WeakPolarHBondContact CA-OG 3.28Å; K351-S354 PolarHBondContact O-N 3.3Å; K351-S354 PolarHBondContact O-OG 3.42Å; K351-A355 WeakPolarHBondContact O-CB 3.46Å; K351-A355 PolarHBondContact O-N 2.82Å
352E72.5Confident62.1Low129 Ų129111 Ų11160%0.60360%0.598SS**Hα-helixtrans-62-37.9174.7-74.6-170.4141.400113.2I348 E350 S356I348-E352 PolarHBondContact O-N 2.83Å; E350-E352 PolarHBondContact O-N 3.32Å; E352-S356 PolarHBondContact O-N 2.89Å; E352-S356 PolarHBondContact O-OG 3.21Å
353K70.1Confident60Low149 Ų149115.8 Ų115.865%0.64862%0.617SS**Hα-helixtrans-65.1-50.1173.8-80.9-176.6173.6-171.30111.6R349 E350 K351 A355 S356 T357R349-K353 WeakPolarHBondContact O-CG 3.34Å; R349-K353 PolarHBondContact O-N 2.76Å; E350-K353 PolarHBondContact O-N 2.77Å; K351-K353 PolarHBondContact O-N 3.27Å; K353-A355 VanDerWaalsContact C-N 3.32Å; K353-A355 PolarHBondContact O-N 3.49Å; K353-S356 WeakPolarHBondContact O-CB 3.35Å; K353-S356 PolarHBondContact O-N 3.28Å; K353-T357 PolarHBondContact O-OG1 3.45Å
354S60.1Low58.2Low76 Ų76115.9 Ų115.953%0.53163%0.63SS.*Hα-helixtrans-60.6-39.7179.648.90000113E350 K351 S356 T357E350-S354 PolarHBondContact O-N 3.36Å; E350-S354 PolarHBondContact O-OG 3.46Å; K351-S354 WeakPolarHBondContact CA-OG 3.28Å; K351-S354 PolarHBondContact O-N 3.3Å; K351-S354 PolarHBondContact O-OG 3.42Å; S354-S356 PolarHBondContact O-N 2.89Å; S354-T357 PolarHBondContact O-N 3.36Å
355A55.7Low56.3Low70 Ų70116 Ų11658%0.57965%0.647SS**THydrogen-bonded Turntrans-67.9-12.9176.600000113.8K351 K353K351-A355 WeakPolarHBondContact O-CB 3.46Å; K351-A355 PolarHBondContact O-N 2.82Å; K353-A355 VanDerWaalsContact C-N 3.32Å; K353-A355 PolarHBondContact O-N 3.49Å
356S49.4Very low54.6Low99 Ų99117.8 Ų117.869%0.69267%0.666SS**THydrogen-bonded Turntrans-97.82.8178.5-56.40000113.5E352 K353 S354E352-S356 PolarHBondContact O-N 2.89Å; E352-S356 PolarHBondContact O-OG 3.21Å; K353-S356 WeakPolarHBondContact O-CB 3.35Å; K353-S356 PolarHBondContact O-N 3.28Å; S354-S356 PolarHBondContact O-N 2.89Å
357T44.8Very low52.8Low118 Ų118117.3 Ų117.372%0.72468%0.678SS**THydrogen-bonded Turntrans-125.6-11.5-175.1-51.10000113.5K353 S354 V359K353-T357 PolarHBondContact O-OG1 3.45Å; S354-T357 PolarHBondContact O-N 3.36Å; T357-V359 VanDerWaalsContact C-N 3.3Å; T357-V359 PolarHBondContact O-N 2.79Å; T357-V359 VanDerWaalsContact O-N 3.16Å
358S37.8Very low51Low96 Ų96120.6 Ų120.667%0.67170%0.697SS**  trans-87.540.7-178.669.50000114.6
359V38.5Very low49.3Very low126 Ų126121.9 Ų121.976%0.76471%0.712SS**SBendtrans-133.756.6178.2-165.70000110.9T357T357-V359 VanDerWaalsContact C-N 3.3Å; T357-V359 PolarHBondContact O-N 2.79Å; T357-V359 VanDerWaalsContact O-N 3.16Å
360Q34.2Very low47.3Very low178 Ų178119 Ų11983%0.83272%0.718SS**  trans-159.9174163.4-110.4154.95.200109.2
361D33.8Very low45.3Very low150 Ų150120.3 Ų120.380%0.80273%0.734SS**  trans69.877.7170.6-54.9-18.3000119.6
362T34.1Very low43.2Very low147 Ų147120 Ų12090%0.90274%0.742SS**  trans-146.179.6140.2490000112.1
363V40.1Very low41.5Very low147 Ų147122 Ų12289%0.89176%0.755SS**  trans-140.7132.2155.9-177.40000108.2
364S37.9Very low40Very low110 Ų110120.5 Ų120.577%0.76976%0.759SS**  trans-75.2150-172.3-51.70000113.7
365P34.9Very low38.8Very low130 Ų130124.4 Ų124.484%0.84477%0.774SS**  trans-86.1145.6-179.334-35000113.6
366S39.2Very low37.9Very low116 Ų116125 Ų12581%0.81178%0.779SS**  trans-139.7140.7158.758.30000110.5
367S39.5Very low37.3Very low115 Ų115126.2 Ų126.280%0.80478%0.783SS**  trans-54.6151.2-18054.80000113.2
368S39.7Very low37Very low99 Ų99129.7 Ų129.769%0.69279%0.79SS**  cis-176.2161.849.246.80000112.7
369S38.6Very low36.9Very low99 Ų99130.1 Ų130.169%0.69279%0.789SS**  trans57.9121.316438.70000118.3
370S36.5Very low36.7Very low115 Ų115129.7 Ų129.780%0.80479%0.787SS**  64.5123.974.2-55.10000112.6
371T38.2Very low36.9Very low133 Ų133129.2 Ų129.282%0.81678%0.784SS**  cis-148.4160.121.5-57.10000112.6
372T31.6Very low37.1Very low117 Ų117127.3 Ų127.372%0.71878%0.778SS**  trans-53.4145.7174-32.60000115.6
373I37.4Very low37.3Very low171 Ų171124.4 Ų124.488%0.87776%0.763SS**  trans-164.6163134.1-101.6156.2000109.3
374T37.5Very low37.2Very low118 Ų118125.9 Ų125.972%0.72476%0.76SS**  trans-115.6157.1-159.150.40000116
375D35.9Very low37.1Very low159 Ų159125 Ų12585%0.8575%0.754SS**  trans94.2159.9139.8-130.3-23.2000122
376A36.4Very low37.3Very low82 Ų82126.7 Ų126.768%0.67876%0.756SS**  trans70.180.2156.200000122.1
377T36.1Very low37.2Very low125 Ų125129.3 Ų129.377%0.76776%0.755SS**  20.2114.4123.1-48.90000121.1
378Q39.1Very low37.1Very low190 Ų190130.5 Ų130.589%0.88875%0.753SS**  trans-172.6153.7136.5-101.4171.857.800108
379V35.1Very low37.1Very low106 Ų106133.3 Ų133.364%0.64276%0.758SS**  cis148.5132-21.2154.60000107.5
380T35.1Very low36.9Very low117 Ų117137.7 Ų137.772%0.71877%0.765SS**  trans74.9152.1165.952.10000123.7
381H38.4Very low37.2Very low167 Ų167137 Ų13777%0.77376%0.758SS**  trans74143.5158.9-72.3-71.9000120.5
382V38.6Very low37.2Very low111 Ų111137.5 Ų137.567%0.67376%0.76SS**  cis-167.1147.4-32.2102.80000111.4
383S36.9Very low37.3Very low85 Ų85137.8 Ų137.859%0.59476%0.763SS**  trans52.7172.8163.277.40000117.8
384H38.8Very low37.4Very low179 Ų179134.6 Ų134.683%0.82976%0.755SS**  cis-133.51726.3-104.6-60.1000113
385S35.7Very low37.4Very low92 Ų92137.9 Ų137.964%0.64376%0.759SS**  trans-81.3159.5175.9500000114.1
386N38.1Very low37.4Very low164 Ų164135.9 Ų135.988%0.87775%0.753SS**  trans-157.5152.3130.5-107.1-10.3000112.3
387E37.8Very low37.4Very low172 Ų172139.8 Ų139.880%0.80476%0.762SS**  trans-94.3158.4-179-58170.297.800111.6
388N37.1Very low37.5Very low139 Ų139138.5 Ų138.574%0.74376%0.758SS**  -173.3128.1114.7-105.1-33.4000116.2
389I41.2Very low37.4Very low158 Ų158134.2 Ų134.281%0.8176%0.755SS**  trans67.8156.4136.8-68166.4000119.2
390K34Very low37.6Very low192 Ų192133.4 Ų133.484%0.83576%0.76SS**  trans-122.4-158.6-160.3-144.9-163.4167-177.10110.5
391P41.3Very low37.9Very low101 Ų101135.8 Ų135.866%0.65677%0.768SS**  trans-112.8178.5-134.841.2-23.7000114.7
392T39.8Very low37.8Very low142 Ų142136.9 Ų136.987%0.87177%0.773SS**  trans-160154.9151.3-80.70000110.9
393T33.3Very low37.8Very low124 Ų124137.4 Ų137.476%0.76178%0.782SS**  trans-98153.2-177.2460000113.2
394S38.8Very low37.9Very low104 Ų104142.6 Ų142.673%0.72779%0.794SS**  170131.1128.4-82.30000117.2
395K38.7Very low38.1Very low186 Ų186143.4 Ų143.481%0.80980%0.798SS**  trans63.7105.5131.9-65-177.2176.3178.40124.7
396T34.4Very low38.1Very low118 Ų118144.8 Ų144.872%0.72480%0.802SS**  80.4144112-38.30000122.5
397L37.6Very low38.6Very low164 Ų164143.9 Ų143.986%0.85980%0.803SS**  trans75.8145.3170-71.3128.2000116.9
398S36.7Very low38.4Very low98 Ų98141.7 Ų141.769%0.68580%0.796SS**  cis-159.4143.2-3.851.20000115.5
399A38.4Very low38.7Very low100 Ų100140.7 Ų140.783%0.82680%0.8SS**  trans68.9150.5137.600000124.2
400A37.9Very low38.6Very low89 Ų89137.6 Ų137.674%0.73679%0.792SS**  trans75.1106.1151.900000121.4
401N42.8Very low38.8Very low167 Ų167136.6 Ų136.689%0.89379%0.791SS**  -162.6147.7112-99.6-30.3000111.5
402Q35.2Very low38.7Very low190 Ų190138.6 Ų138.689%0.88880%0.796SS**  trans-142.9129176.2-95.9-168.7-5.600110.7
403S39.5Very low38.7Very low122 Ų122140 Ų14085%0.85379%0.792SS**  trans171.7161151.333.60000110.2
404K38.7Very low38.9Very low193 Ų193139.4 Ų139.484%0.83979%0.789SS**  cis-175.9116.9-33.1174.2-170.6178.6-171.50106.6
405E42.6Very low39.2Very low196 Ų196143.5 Ų143.592%0.91680%0.796SS**  trans-154.5154.1162.8-138.6161.4-155.800112.5
406V35.8Very low38.9Very low121 Ų121139.7 Ų139.773%0.73379%0.788SS**  trans-150.9131.6-169.5174.50000109.2
407V48.7Very low39.5Very low146 Ų146143.5 Ų143.589%0.88580%0.8SS**  trans-139.1146.3159.1-177.40000108.2
408D34.3Very low39.4Very low125 Ų125141.6 Ų141.667%0.66880%0.796SS**  trans-118.7158.8-170.7176.336.8000111.5
409S43.5Very low39.8Very low119 Ų119140.6 Ų140.683%0.83280%0.801SS**  trans-172.4141.9161-79.90000111
410S38.8Very low39.6Very low92 Ų92141.7 Ų141.764%0.64380%0.797SS**  trans-142179.4-161.858.90000114.5
411E38.9Very low39.7Very low172 Ų172145 Ų14580%0.80480%0.801SS**  trans66.4116.7161.8-60.9-168.1139.400121.4
412N39.3Very low39.4Very low143 Ų143142.2 Ų142.277%0.76580%0.795SS**  170.2149.9128.8-92.4-45.7000110.8
413Q39.8Very low39.7Very low170 Ų170138.8 Ų138.879%0.79479%0.789SS**  cis-154.8162.5-24.1-151.9177.191.400108.3
414V36.6Very low39.6Very low112 Ų112142.3 Ų142.368%0.67979%0.792SS**  trans-93.9143.1-175.3175.90000112.4
415H45.1Very low39.6Very low190 Ų190138.2 Ų138.288%0.8879%0.787SS**  trans-134141.5156.2-103.831.1000111.8
416T33.3Very low39.4Very low106 Ų106136.3 Ų136.365%0.6578%0.776SS**  trans-131.7140.4-171.4-58.20000109.4
417M46.7Very low39.4Very low198 Ų198138.7 Ų138.798%0.97579%0.785SS**  trans-135.6146.6155.8-77.9-159.4171.400110.5
418T34.4Very low38.9Very low125 Ų125138.5 Ų138.577%0.76777%0.774SS**  trans-123.3138.1-166-46.40000110.3
419G45.9Very low39.2Very low76 Ų76138.7 Ų138.778%0.78479%0.785SS**  trans-142.4142.2170.900000110
420T34.4Very low38.9Very low123 Ų123136.6 Ų136.676%0.75578%0.782SS**  trans-135.4174.3-168.2-510000110.2
421I40.4Very low38.8Very low158 Ų158137.9 Ų137.981%0.8179%0.792SS**  trans87129.2174.9-52.8161.9000112.9
422S36.3Very low38.9Very low110 Ų110139.7 Ų139.777%0.76980%0.797SS**  cis-160.1163.4-15.7-102.70000110.9
423P40.3Very low38.7Very low117 Ų117141.1 Ų141.176%0.7680%0.799SS**  trans-115.2147.1-17539.3-30.1000116.4
424Q38.8Very low38.4Very low197 Ų197141.1 Ų141.192%0.92180%0.802SS**  trans179.8157.4154.1-104.717645.500108.8
425S38.8Very low38Very low106 Ų106141 Ų14174%0.74181%0.806SS**  cis-150.9167.7-5.556.70000111.6
426K36.9Very low37.4Very low156 Ų156137.2 Ų137.268%0.67880%0.801SS**  trans-54160.8-176.8-55.9174.4161.5-153.70116.7E428K426-E428 IonicContact NZ-OE2 2.82Å; K426-E428 PolarHBondContact NZ-OE2 3.01Å
427N37.1Very low37.6Very low172 Ų172137.2 Ų137.292%0.9281%0.805SS**  -153.5160.3115.4-98.6-22.8000111.5
428E37.8Very low36.9Very low141 Ų141133.2 Ų133.266%0.65980%0.796SS**  trans-122.9-177.1-162-62.5177.861.600113.3K426K426-E428 IonicContact NZ-OE2 2.82Å; K426-E428 PolarHBondContact NZ-OE2 3.01Å
429S40.2Very low37Very low129 Ų129132.9 Ų132.990%0.90280%0.799SS**  trans84141.417779.20000117.4
430G37.2Very low36.3Very low75 Ų75135.9 Ų135.977%0.77380%0.802SS**  cis-158.1152.2-0.900000113.5
431S36.8Very low36.5Very low120 Ų120138 Ų13884%0.83981%0.809SS**  trans-87.5153.5-164.4-32.20000115.1
432K41.3Very low36.5Very low209 Ų209138.3 Ų138.391%0.90981%0.805SS**  -164.3152.5116.8-108.4168.9-176179.90113.4
433E33.8Very low36.8Very low174 Ų174138.2 Ų138.281%0.81380%0.801SS**  trans-95.5163.8-175.8-55.4158.6109.200111.8
434I35.4Very low37.1Very low169 Ų169139 Ų13987%0.86781%0.806SS**  -172.6140.7114.3-93.4155.4000109
435C27.8Very low36.9Very low111 Ų111137.2 Ų137.275%0.7580%0.798SS**  trans-89.8155.3-178.5-60.60000112.4
436S32.5Very low36.7Very low110 Ų110142.6 Ų142.677%0.76980%0.803SS**  168.5155.7112.2-74.50000115.5
437S38.1Very low36.8Very low105 Ų105140.1 Ų140.173%0.73480%0.801SS**  trans54.488.3150.158.80000120.7
438S31.5Very low36.6Very low115 Ų115140.7 Ų140.780%0.80480%0.798SS**  16.2128.412160.50000120.9
439S36Very low36.6Very low118 Ų118141.2 Ų141.283%0.82581%0.806SS**  -160.8156.7123.355.40000113
440T31.9Very low36.3Very low139 Ų139139.8 Ų139.885%0.85380%0.796SS**  trans-47.7136.4-176.449.10000117.6
441D37.2Very low36.3Very low167 Ų167142.6 Ų142.689%0.89379%0.793SS**  trans-105149.2162.2-107-45.4000112.5
442K41.2Very low36.3Very low165 Ų165141.5 Ų141.572%0.71779%0.785SS**  trans-120.2135.5-175.2-177.4-164.3172.5-158.60109.9
443P42.1Very low36Very low107 Ų107137.8 Ų137.870%0.69578%0.78SS**  trans-67.3149.617828.5-35.1000112.3
444P47.2Very low36.1Very low134 Ų134139 Ų13987%0.8778%0.783SS**  trans-77.4153.7-17331.3-36.1000113.7
445E34.9Very low35.9Very low160 Ų160140.1 Ų140.175%0.74878%0.781SS**  trans-105.8121.9-175.2-173.7167.3-178.200109.6V447E445-V447 PolarHBondContact O-N 3.19Å
446Y33.6Very low36.3Very low218 Ų218141.6 Ų141.686%0.85579%0.787SS**  trans-94.399.8-174.1-165.3-86.7000111.3
447V39.3Very low36.2Very low104 Ų104143.3 Ų143.363%0.6379%0.788SS**  trans-77.3127.9178.7178.70000110.7E445E445-V447 PolarHBondContact O-N 3.19Å
448Q33Very low36.3Very low184 Ų184145.7 Ų145.786%0.8679%0.791SS**  trans-81.4124.3164.2-64-172.1-8400109.8
449N38.2Very low36.5Very low152 Ų152146.1 Ų146.181%0.81378%0.784SS**  trans-111.8133.1161.4-81.4-5.7000109.4
450S32.7Very low36.5Very low99 Ų99148.7 Ų148.769%0.69278%0.784SS**  trans-95.8-177.4169.651.20000111.3
451D38Very low36.8Very low134 Ų134151.6 Ų151.672%0.71779%0.787SS**  trans82.692157.4-60.2-63.1000120.7
452S36.2Very low36.8Very low97 Ų97151.2 Ų151.268%0.67878%0.78SS**  81.4115.4111.4-66.50000121.5
453V35.5Very low36.7Very low132 Ų132150.1 Ų150.180%0.879%0.786SS**  trans73.7130.8141.2179.70000115.1
454K36.1Very low36.5Very low200 Ų200149.1 Ų149.187%0.8778%0.78SS**  cis-153.1161.736.2-151.6162.7-175.7177.80112.3
455K30.6Very low35.9Very low191 Ų191150.4 Ų150.483%0.8378%0.779SS**  trans-82.3147.3170.9-69.7-178176.2-178.70113
456T36.3Very low36.1Very low142 Ų142149.8 Ų149.887%0.87179%0.786SS**  trans-157140.3137.920.10000109.8
457N31.4Very low36.2Very low147 Ų147142.7 Ų142.779%0.78678%0.779SS**  trans-85.8167.9173.7-66.4-15.8000111
458L40.5Very low36.2Very low154 Ų154144.9 Ų144.981%0.80679%0.792SS**  -177.3136.8114.9-92.8163000112.8
459N35.7Very low36.1Very low124 Ų124141.1 Ų141.166%0.66379%0.787SS**  trans46.6104.9152.4-60.717.5000122.2
460E34.3Very low36.2Very low173 Ų173139.8 Ų139.881%0.80879%0.789SS**  33.6126.6105.8-59.3174.114500120.2
461H40.1Very low36.2Very low199 Ų199144.6 Ų144.692%0.92180%0.798SS**  -150.8141.8127.9-131-76000112.1
462E36Very low36.1Very low160 Ų160145.5 Ų145.575%0.74881%0.808SS**  trans-105.9155.1-176.1-169.9-167.1150.300111.6
463V40.3Very low35.8Very low141 Ų141144.9 Ų144.986%0.85582%0.817SS**  trans-174.2148.7140.4137.10000111.4
464P36.8Very low35.6Very low86 Ų86142.4 Ų142.456%0.55882%0.819SS**  trans-135.8176.7-15541.6-23000119.2
465L35.7Very low35.2Very low161 Ų161138.2 Ų138.284%0.84381%0.814SS**  trans67.7113.4142.8-90164.1000124.1
466V39Very low35.4Very low147 Ų147134.7 Ų134.789%0.89181%0.814SS**  trans-150.3144.2145.7-176.80000107.8
467G34.4Very low35.1Very low69 Ų69135.5 Ų135.571%0.71181%0.813SS**  cis170.9-13.7-9.900000118.8
468T39.6Very low34.9Very low150 Ų150134.3 Ų134.392%0.9281%0.811SS**  trans-128.4161.2-168.945.60000116.8
469S31.4Very low34.6Very low106 Ų106133.2 Ų133.274%0.74181%0.81SS**  trans-138.2158.9-157.7-176.10000114.1
470S39.9Very low34.3Very low124 Ų124134.2 Ų134.287%0.86781%0.811SS**  trans-157.2142.5158.6-80.30000111
471K33.1Very low34.1Very low200 Ų200131.7 Ų131.787%0.8781%0.808SS**  trans-116.6127-175.9-86.2-177.1172.8-1800112.6
472T35.3Very low33.6Very low153 Ų153127.6 Ų127.694%0.93979%0.792SS**  trans-159.7152.9142.638.70000107.1
473G29.3Very low33.5Very low83 Ų83129.1 Ų129.186%0.85680%0.8SS**  cis145.3651.300000111.5
474G31.7Very low33.3Very low81 Ų81126.2 Ų126.284%0.83579%0.785SS**  trans-161.6147.8-178.900000111.8
475S28.7Very low33.3Very low112 Ų112126.4 Ų126.478%0.78379%0.788SS**  trans-126.4133.4-173.5179.40000111.2
476S34.4Very low33.1Very low117 Ų117126.1 Ų126.182%0.81878%0.78SS**  trans-162.5151.3160.6-80.20000108.8
477N29.2Very low32.8Very low159 Ų159125.9 Ų125.985%0.8577%0.773SS**  trans-82.6128-165.5-56.2-41.1000112.3
478T28.7Very low32.5Very low121 Ų121129.7 Ų129.774%0.74278%0.778SS**  trans-99.5122.4165.540.90000110.3
479V34.2Very low32.1Very low132 Ų132128.2 Ų128.280%0.877%0.773SS**  trans-91.498165.3178.60000107.2T481V479-T481 PolarHBondContact O-N 3.35Å
480E28.6Very low32.1Very low145 Ų145129.9 Ų129.968%0.67877%0.773SS**  trans-83.198.1177.5-71-163.5157.300111.7N482E480-N482 PolarHBondContact O-N 3.37Å; E480-N482 PolarHBondContact OE2-ND2 3.37Å
481T30.6Very low31.6Very low120 Ų120129 Ų12974%0.73677%0.766SS**  trans-76.162.8166.543.40000111.3V479 E483V479-T481 PolarHBondContact O-N 3.35Å; T481-E483 PolarHBondContact O-N 2.77Å
482N28.6Very low31.7Very low112 Ų112128.6 Ų128.660%0.59977%0.765SS**  trans-81.652.4179.4-87.6-33.4000112.8E480 S484E480-N482 PolarHBondContact O-N 3.37Å; E480-N482 PolarHBondContact OE2-ND2 3.37Å; N482-S484 VanDerWaalsContact C-N 3.33Å; N482-S484 PolarHBondContact O-N 3.22Å
483E35.3Very low31.4Very low192 Ų192129 Ų12990%0.89776%0.76SS**  trans-8278.2176.9-162162.4-149.400111.3T481 C485T481-E483 PolarHBondContact O-N 2.77Å; E483-C485 PolarHBondContact O-N 3.06Å
484S35.2Very low31.3Very low80 Ų80132.6 Ų132.656%0.55976%0.759SS**  trans-65.3119.1172.8-172.70000110N482 K486N482-S484 VanDerWaalsContact C-N 3.33Å; N482-S484 PolarHBondContact O-N 3.22Å; S484-K486 PolarHBondContact O-N 2.98Å
485C36.2Very low31.3Very low90 Ų90135.4 Ų135.461%0.60876%0.761SS**  trans-62.591.4179.8-170.10000110.6C122 E483C122-C485 HydrophobicContact CB-CB 4.05Å; C122-C485 WeakPolarHBondContact CB-SG 3.5Å; C122-C485 WeakPolarHBondContact SG-CB 3.37Å; C122-C485 CovalentContact SG-SG 2.06Å; C122-C485 PolarHBondContact SG-SG 3.22Å; E483-C485 PolarHBondContact O-N 3.06Å
486K32.5Very low31.5Very low156 Ų156135.5 Ų135.568%0.67876%0.761SS**  trans-125.7152.7-171.9-81.7-172.9177.6-179.10112.6S484S484-K486 PolarHBondContact O-N 2.98Å
487D31.4Very low31.4Very low141 Ų141133.7 Ų133.775%0.75476%0.761SS**  trans59.582.4155.1-54.3-25.9000118
488N29.6Very low31.5Very low150 Ų150132 Ų13280%0.80276%0.757SS**  trans-14545.9139.9-127-22.6000113.6I490N488-I490 PolarHBondContact O-N 3.23Å
489S30.3Very low31.8Very low118 Ų118134.2 Ų134.283%0.82576%0.764SS**  trans-80.388.2172.6-68.30000111S491S489-S491 PolarHBondContact O-N 2.91Å
490I32.3Very low31.6Very low142 Ų142136.1 Ų136.173%0.72876%0.764SS**  trans-70.5100.9173.2-63.3-178.6000109.8N488N488-I490 PolarHBondContact O-N 3.23Å
491S28.3Very low31.7Very low104 Ų104136 Ų13673%0.72777%0.767SS**  trans-77.1120.7170.256.70000111.3S489S489-S491 PolarHBondContact O-N 2.91Å
492K34.6Very low31.8Very low193 Ų193137.7 Ų137.784%0.83977%0.766SS**  trans-128.3137.1155.5-77.1-170.4174.8178.10109.7
493L30.6Very low31.8Very low161 Ų161136.7 Ų136.784%0.84377%0.774SS**  trans-77.9148.4-167.6-71.879000111.8
494N26.4Very low31.6Very low158 Ų158134.2 Ų134.285%0.84577%0.766SS**  trans-63.3146.3159.9-72.3-36.2000110.6
495T32.3Very low31.4Very low140 Ų140136.1 Ų136.186%0.85978%0.775SS**  trans-142.5123.9150.2-600000107.4
496S31.4Very low31.6Very low114 Ų114141.2 Ų141.280%0.79779%0.79SS**  trans-75.5141.9-167.3-56.90000113.1
497G33.3Very low31.6Very low79 Ų79137 Ų13781%0.81479%0.79SS**  trans-141.874.1170.600000110.5
498T31.2Very low31.7Very low125 Ų125136 Ų13677%0.76779%0.789SS**  trans-74.5130.3-179.244.80000112.1
499N35.1Very low31.9Very low166 Ų166136.5 Ų136.589%0.88879%0.792SS**  trans-131.7119.7151.4-87.7-37.2000108.7
500Q29.9Very low32.1Very low173 Ų173134.6 Ų134.681%0.80879%0.79SS**  trans-88.6161161.5-63.4176.4-1.600108.4
501I30.9Very low32.3Very low142 Ų142135.7 Ų135.773%0.72880%0.797SS**  172.9138.3113-91.1163.1000111.2
502Q32.9Very low32.6Very low155 Ų155137.8 Ų137.872%0.72480%0.795SS**  trans41.8125.9162.5-73.3166.8-104.300121.6
503A27.2Very low32.7Very low91 Ų91136 Ų13675%0.75280%0.795SS**  trans-94.5155.5142.300000109
504D33.1Very low32.7Very low140 Ų140138.6 Ų138.675%0.74979%0.793SS**  trans-136.1149.4168-87.2-57.1000109.7
505T30.8Very low33.3Very low120 Ų120138.1 Ų138.174%0.73679%0.789SS**  trans-132.5122.1-165.352.20000114.7
506H39.9Very low33.6Very low198 Ų198138.2 Ų138.292%0.91778%0.783SS**  trans-143147.9156.3-66.8-83.4000106.5
507G32.7Very low33.5Very low66 Ų66136.3 Ų136.368%0.6878%0.782SS**  cis96.512725.900000109.6
508T33.9Very low33.5Very low122 Ų122144.1 Ų144.175%0.74879%0.787SS**  cis-157165.41.147.90000110.7
509D32.5Very low33.4Very low160 Ų160143.1 Ų143.186%0.85678%0.784SS**  trans54.1147.5153.1-50.4-30.5000122.7
510G35.3Very low33.4Very low77 Ų77141.7 Ų141.779%0.79478%0.782SS**  trans170.490.3173.600000115.7
511L36Very low33.7Very low166 Ų166138.3 Ų138.387%0.86978%0.777SS**  trans-62137.8-173.9-86.798.5000116.7
512H34.7Very low33.6Very low147 Ų147138.1 Ų138.168%0.68178%0.782SS**  55.6114.4123.4-146.4101.5000119.7
513N37.7Very low33.9Very low156 Ų156136.3 Ų136.383%0.83478%0.784SS**  -156146.2122.2-113.9-38.5000114.9
514R30.5Very low34.3Very low215 Ų215138.8 Ų138.881%0.81179%0.785SS**  trans-136.7115.5-174.9167.6-162.2-174.8-179.44.2107.7
515I37.7Very low34.4Very low149 Ų149141 Ų14176%0.76479%0.791SS**  trans-154120.9167-110.8146.5000113.6
516I38.3Very low34.8Very low141 Ų141141.9 Ų141.972%0.72379%0.791SS**  trans41.2109.9141.4-49.3172.7000118
517G29.4Very low34.9Very low75 Ų75139.8 Ų139.877%0.77379%0.787SS**  trans-79.1146.7154.300000111.9
518R33.9Very low35.2Very low243 Ų243143.3 Ų143.392%0.91779%0.79SS**  trans-142.1149.9167.7-130.7173.1-176.7167.10.3110.1
519S30Very low35.4Very low103 Ų103148.7 Ų148.772%0.7280%0.796SS**  trans-93.5177.4-171.849.50000113
520V34.3Very low36.2Very low137 Ų137147 Ų14783%0.8379%0.792SS**  trans77.2135.5173.9-170.10000112.7
521S35.8Very low36.7Very low101 Ų101146.6 Ų146.671%0.70678%0.777SS**  cis-141.1158.75.626.10000112.4
522T30.2Very low37.2Very low138 Ų138142.1 Ų142.185%0.84776%0.76SS**  trans-75.6152.4162.644.20000111.8
523P38.2Very low38Very low118 Ų118141.2 Ų141.277%0.76676%0.756SS**  trans-127.2150.1148.936.5-27000114.1
524N35.3Very low38.6Very low143 Ų143140.7 Ų140.777%0.76575%0.748SS**  trans66.485.2155.8-137-1.7000119.3N526N524-N526 PolarHBondContact O-N 3.01Å
525Q35.2Very low39.7Very low186 Ų186135.3 Ų135.387%0.86973%0.734SS**  trans-68.6114.1147.9-71.1179.5-1200109.4
526N39.1Very low40.4Very low139 Ų139137.6 Ų137.674%0.74373%0.733SS**  trans-176.1110.3149-95.3-37000110N524N524-N526 PolarHBondContact O-N 3.01Å
527N42.1Very low41.2Very low154 Ų154139 Ų13982%0.82473%0.73SS**SBendtrans170-30.5153.3-91.5-19.8000112.9R529N527-R529 VanDerWaalsContact C-N 3.27Å; N527-R529 PolarHBondContact O-N 3.16Å
528N39Very low42.4Very low140 Ų140138.6 Ų138.675%0.74972%0.715SS**THydrogen-bonded Turntrans-79.916.2-167-69.4-4000116.6T530N528-T530 VanDerWaalsContact C-N 3.34Å; N528-T530 PolarHBondContact O-N 3.47Å
529R39.1Very low43.4Very low234 Ų234130.7 Ų130.788%0.88369%0.694SS**THydrogen-bonded Turntrans-72.4-22.4-168.6-157.2168.5-173.1156.21.4114.4N527N527-R529 VanDerWaalsContact C-N 3.27Å; N527-R529 PolarHBondContact O-N 3.16Å
530T48.6Very low44.8Very low124 Ų124128 Ų12876%0.76168%0.675SS**THydrogen-bonded Turntrans-86.6-31179.348.50000114N528N528-T530 VanDerWaalsContact C-N 3.34Å; N528-T530 PolarHBondContact O-N 3.47Å
531S44.9Very low46.2Very low70 Ų70126.8 Ų126.849%0.4966%0.663SS.*Hα-helixtrans-71-31.9-177.9-170.20000112.7E533 H534 I535S531-E533 PolarHBondContact O-N 3.4Å; S531-H534 PolarHBondContact O-N 3.02Å; S531-I535 PolarHBondContact O-N 3.4Å
532S47.8Very low47.6Very low72 Ų72126.4 Ų126.450%0.50366%0.656SS.*Hα-helixtrans-58.6-43.1-177.5-175.60000113.6R536S532-R536 WeakPolarHBondContact O-CB 3.33Å; S532-R536 PolarHBondContact O-N 3.42Å; S532-R536 VanDerWaalsContact O-N 3.07Å
533E50.9Low49.2Very low127 Ų127126.6 Ų126.659%0.59365%0.648SS**Hα-helixtrans-71.2-34.1-176.1-63.5-152.7140.800113.2S531 R536 R537S531-E533 PolarHBondContact O-N 3.4Å; E533-R536 PolarHBondContact O-N 2.96Å; E533-R537 PolarHBondContact O-N 3.1Å
534H51Low50.7Low146 Ų146128.9 Ų128.968%0.67664%0.642SS**Hα-helixtrans-67.6-39.9178.6-122.7-80.7000111.7S531 R536 R537 S538S531-H534 PolarHBondContact O-N 3.02Å; H534-R536 VanDerWaalsContact C-N 3.32Å; H534-R537 PolarHBondContact O-N 3.18Å; H534-S538 PolarHBondContact O-N 3.35Å; H534-S538 PolarHBondContact O-OG 3.17Å
535I53Low52.5Low101 Ų101127.8 Ų127.852%0.51863%0.632SS.*Hα-helixtrans-65.2-36.8172.9-62.4169.5000110.8S531 R537 S538 T539S531-I535 PolarHBondContact O-N 3.4Å; I535-R537 VanDerWaalsContact C-N 3.35Å; I535-R537 PolarHBondContact O-N 2.88Å; I535-S538 PolarHBondContact O-OG 2.92Å; I535-S538 VanDerWaalsContact O-OG 3.12Å; I535-T539 WeakPolarHBondContact O-CB 3.46Å; I535-T539 WeakPolarHBondContact O-CG2 3.49Å; I535-T539 PolarHBondContact O-N 3.45Å; I535-T539 VanDerWaalsContact O-N 3.13Å; I535-T539 PolarHBondContact O-OG1 2.96Å
536R53Low54.2Low197 Ų197123 Ų12374%0.74362%0.616SS**Hα-helixtrans-70.4-28.2177.9-142.9174.9-163.2176.14.6113.3S532 E533 H534 T539S532-R536 WeakPolarHBondContact O-CB 3.33Å; S532-R536 PolarHBondContact O-N 3.42Å; S532-R536 VanDerWaalsContact O-N 3.07Å; E533-R536 PolarHBondContact O-N 2.96Å; H534-R536 VanDerWaalsContact C-N 3.32Å; R536-T539 WeakPolarHBondContact CA-OG1 3.35Å; R536-T539 PolarHBondContact O-OG1 3.49Å
537R55Low56Low171 Ų171119.1 Ų119.165%0.64560%0.603SS**Hα-helixtrans-78.6-43.7173.5-72.5-178.2-178.4168.84.4112.4E533 H534 I535 S540 L541E533-R537 PolarHBondContact O-N 3.1Å; H534-R537 PolarHBondContact O-N 3.18Å; I535-R537 VanDerWaalsContact C-N 3.35Å; I535-R537 PolarHBondContact O-N 2.88Å; R537-S540 PolarHBondContact O-N 3.18Å; R537-S540 PolarHBondContact O-OG 3.03Å; R537-L541 PolarHBondContact O-N 3.07Å
538S54.1Low57.7Low67 Ų67115.5 Ų115.547%0.46959%0.587SS.*Hα-helixtrans-64-42.6178.260.50000113H534 I535 S540 L541 V542H534-S538 PolarHBondContact O-N 3.35Å; H534-S538 PolarHBondContact O-OG 3.17Å; I535-S538 PolarHBondContact O-OG 2.92Å; I535-S538 VanDerWaalsContact O-OG 3.12Å; S538-S540 PolarHBondContact O-N 2.79Å; S538-L541 PolarHBondContact O-N 3.08Å; S538-V542 PolarHBondContact O-N 2.66Å
539T56Low59.9Low76 Ų76112.7 Ų112.747%0.46658%0.575SS.*Hα-helixtrans-60.5-42.1177.244.40000112.8I535 R536 L541 Q543I535-T539 WeakPolarHBondContact O-CB 3.46Å; I535-T539 WeakPolarHBondContact O-CG2 3.49Å; I535-T539 PolarHBondContact O-N 3.45Å; I535-T539 VanDerWaalsContact O-N 3.13Å; I535-T539 PolarHBondContact O-OG1 2.96Å; R536-T539 WeakPolarHBondContact CA-OG1 3.35Å; R536-T539 PolarHBondContact O-OG1 3.49Å; T539-L541 PolarHBondContact O-N 3.22Å; T539-Q543 WeakPolarHBondContact O-CB 3.3Å; T539-Q543 PolarHBondContact O-N 2.89Å; T539-Q543 VanDerWaalsContact O-N 3.12Å
540S59.2Low61.9Low48 Ų48103.6 Ų103.634%0.33655%0.547SS..Hα-helixtrans-62.6-41.3176.570.50000113.1R537 S538 V542 Q543 Y544R537-S540 PolarHBondContact O-N 3.18Å; R537-S540 PolarHBondContact O-OG 3.03Å; S538-S540 PolarHBondContact O-N 2.79Å; S540-V542 PolarHBondContact O-N 3.49Å; S540-Q543 WeakPolarHBondContact O-CB 3.48Å; S540-Q543 PolarHBondContact O-N 3.48Å; S540-Y544 WeakPolarHBondContact O-CD2 3.45Å; S540-Y544 PolarHBondContact O-N 2.99Å
541L63.1Low63.7Low110 Ų110100.6 Ų100.658%0.57653%0.534SS*.Hα-helixtrans-63.2-44.2-179.2-166.478.4000111.9R537 S538 T539 Q543 Y544 H545R537-L541 PolarHBondContact O-N 3.07Å; S538-L541 PolarHBondContact O-N 3.08Å; T539-L541 PolarHBondContact O-N 3.22Å; L541-Q543 VanDerWaalsContact C-N 3.3Å; L541-Q543 PolarHBondContact O-N 3.15Å; L541-Y544 PolarHBondContact O-N 3.06Å; L541-H545 PolarHBondContact O-N 2.92Å
542V64.9Low65.9Low93 Ų93101.5 Ų101.556%0.56454%0.536SS*.Hα-helixtrans-63.8-37.2175.9176.70000111.2S538 S540 H545 T546S538-V542 PolarHBondContact O-N 2.66Å; S540-V542 PolarHBondContact O-N 3.49Å; V542-H545 PolarHBondContact O-N 3.16Å; V542-T546 PolarHBondContact O-N 3.45Å; V542-T546 PolarHBondContact O-OG1 3.34Å
543Q62.9Low67.7Low142 Ų14299.8 Ų99.866%0.66453%0.531SS*.Hα-helixtrans-67.5-35.9177.2-163.1170.14.600112.5T539 S540 L541 T546 A547T539-Q543 WeakPolarHBondContact O-CB 3.3Å; T539-Q543 PolarHBondContact O-N 2.89Å; T539-Q543 VanDerWaalsContact O-N 3.12Å; S540-Q543 WeakPolarHBondContact O-CB 3.48Å; S540-Q543 PolarHBondContact O-N 3.48Å; L541-Q543 VanDerWaalsContact C-N 3.3Å; L541-Q543 PolarHBondContact O-N 3.15Å; Q543-T546 WeakPolarHBondContact CA-OG1 3.45Å; Q543-T546 PolarHBondContact O-OG1 3.09Å; Q543-A547 VanDerWaalsContact O-CB 3.3Å; Q543-A547 WeakPolarHBondContact O-CB 3.2Å; Q543-A547 PolarHBondContact O-N 3.18Å; Q543-A547 VanDerWaalsContact O-N 3.1Å
544Y70.1Confident69.6Low166 Ų16696.4 Ų96.465%0.65152%0.518SS*.Hα-helixtrans-70.2-41.1171.6-73-64.1000113S540 L541 A547 T548S540-Y544 WeakPolarHBondContact O-CD2 3.45Å; S540-Y544 PolarHBondContact O-N 2.99Å; L541-Y544 PolarHBondContact O-N 3.06Å; Y544-A547 PolarHBondContact O-N 3.02Å; Y544-T548 WeakPolarHBondContact O-CG2 3.28Å; Y544-T548 PolarHBondContact O-N 2.94Å; Y544-T548 PolarHBondContact O-OG1 3.2Å
545H74.1Confident71.5Confident120 Ų12092.1 Ų92.156%0.55651%0.508SS*.Hα-helixtrans-64.4-42176.4-90.7-76.9000112.8L541 V542 T548 V549L541-H545 PolarHBondContact O-N 2.92Å; V542-H545 PolarHBondContact O-N 3.16Å; H545-T548 WeakPolarHBondContact CA-OG1 3.11Å; H545-T548 PolarHBondContact O-N 3.3Å; H545-T548 PolarHBondContact O-OG1 3.48Å; H545-V549 VanDerWaalsContact O-CG2 3.31Å; H545-V549 WeakPolarHBondContact O-CG2 3.47Å; H545-V549 PolarHBondContact O-N 2.79Å
546T71.2Confident73.4Confident86 Ų8691.9 Ų91.953%0.52851%0.507SS..Hα-helixtrans-66.8-39.1175.944.70000112.4V542 Q543 C550V542-T546 PolarHBondContact O-N 3.45Å; V542-T546 PolarHBondContact O-OG1 3.34Å; Q543-T546 WeakPolarHBondContact CA-OG1 3.45Å; Q543-T546 PolarHBondContact O-OG1 3.09Å; T546-C550 WeakPolarHBondContact O-CB 3.31Å; T546-C550 PolarHBondContact O-N 3.27Å; T546-C550 VanDerWaalsContact O-N 3.11Å
547A75.9Confident75.1Confident58 Ų5884 Ų8448%0.47948%0.484SS..Hα-helixtrans-63.9-43.4174.800000113Q543 Y544 C550 A551Q543-A547 VanDerWaalsContact O-CB 3.3Å; Q543-A547 WeakPolarHBondContact O-CB 3.2Å; Q543-A547 PolarHBondContact O-N 3.18Å; Q543-A547 VanDerWaalsContact O-N 3.1Å; Y544-A547 PolarHBondContact O-N 3.02Å; A547-C550 PolarHBondContact O-N 3.3Å; A547-A551 WeakPolarHBondContact O-CB 3.29Å; A547-A551 PolarHBondContact O-N 3.12Å
548T78.5Confident76.9Confident77 Ų7780.8 Ų80.847%0.47248%0.479SS..Hα-helixtrans-68.3-42.8179.548.60000112.6Y544 H545 C550 A551 V552Y544-T548 WeakPolarHBondContact O-CG2 3.28Å; Y544-T548 PolarHBondContact O-N 2.94Å; Y544-T548 PolarHBondContact O-OG1 3.2Å; H545-T548 WeakPolarHBondContact CA-OG1 3.11Å; H545-T548 PolarHBondContact O-N 3.3Å; H545-T548 PolarHBondContact O-OG1 3.48Å; T548-C550 VanDerWaalsContact C-N 3.32Å; T548-C550 PolarHBondContact O-N 3.48Å; T548-A551 PolarHBondContact O-N 3.29Å; T548-V552 WeakPolarHBondContact O-CG2 3.38Å; T548-V552 PolarHBondContact O-N 2.99Å
549V84.9Confident78.7Confident82 Ų8283.7 Ų83.750%0.49748%0.484SS..Hα-helixtrans-59.5-43.5173.9170.90000111.2H545 V552 G553H545-V549 VanDerWaalsContact O-CG2 3.31Å; H545-V549 WeakPolarHBondContact O-CG2 3.47Å; H545-V549 PolarHBondContact O-N 2.79Å; V549-V552 PolarHBondContact O-N 2.98Å; V549-G553 PolarHBondContact O-N 2.88Å
550C81.8Confident80.5Confident43 Ų4385 Ų8529%0.29149%0.487SS..Hα-helixtrans-64.6-43.9177.6-165.30000111.9T546 A547 T548 V552 G553 V554T546-C550 WeakPolarHBondContact O-CB 3.31Å; T546-C550 PolarHBondContact O-N 3.27Å; T546-C550 VanDerWaalsContact O-N 3.11Å; A547-C550 PolarHBondContact O-N 3.3Å; T548-C550 VanDerWaalsContact C-N 3.32Å; T548-C550 PolarHBondContact O-N 3.48Å; C550-V552 PolarHBondContact O-N 3.44Å; C550-G553 PolarHBondContact O-N 3.27Å; C550-V554 VanDerWaalsContact O-CG2 3.31Å; C550-V554 WeakPolarHBondContact O-CG2 3.42Å; C550-V554 PolarHBondContact O-N 2.85Å
551A85.2Confident81.9Confident61 Ų6185.2 Ų85.250%0.50448%0.483SS..Hα-helixtrans-62.4-40.3177.100000113.1A547 T548 V554 A555A547-A551 WeakPolarHBondContact O-CB 3.29Å; A547-A551 PolarHBondContact O-N 3.12Å; T548-A551 PolarHBondContact O-N 3.29Å; A551-V554 PolarHBondContact O-N 2.78Å; A551-A555 WeakPolarHBondContact O-CB 3.3Å; A551-A555 PolarHBondContact O-N 3.04Å
552V90.5Very high83.4Confident88 Ų8883.9 Ų83.953%0.53348%0.48SS..Hα-helixtrans-65.9-41.3174.4171.50000111T548 V549 C550 A555 I556T548-V552 WeakPolarHBondContact O-CG2 3.38Å; T548-V552 PolarHBondContact O-N 2.99Å; V549-V552 PolarHBondContact O-N 2.98Å; C550-V552 PolarHBondContact O-N 3.44Å; V552-A555 PolarHBondContact O-N 3.17Å; V552-I556 HydrophobicContact CG1-CD1 3.76Å; V552-I556 HydrophobicContact CG1-CG1 4.42Å; V552-I556 WeakPolarHBondContact O-CG1 3.31Å; V552-I556 PolarHBondContact O-N 3.4Å
553G87.6Confident84.7Confident37 Ų3784 Ų8438%0.38148%0.475SS..Hα-helixtrans-59.4-45.6174.200000113.1V549 C550 A555 I556 A557V549-G553 PolarHBondContact O-N 2.88Å; C550-G553 PolarHBondContact O-N 3.27Å; G553-A555 PolarHBondContact O-N 2.65Å; G553-I556 PolarHBondContact O-N 2.83Å; G553-A557 WeakPolarHBondContact O-CB 3.35Å; G553-A557 PolarHBondContact O-N 3.13Å
554V90.5Very high86Confident56 Ų5686.1 Ų86.134%0.33948%0.477SS..Hα-helixtrans-59.2-45.8174174.30000110.9C299 C550 A551 A557 L558C299-V554 VanDerWaalsContact SG-CG2 3.54Å; C550-V554 VanDerWaalsContact O-CG2 3.31Å; C550-V554 WeakPolarHBondContact O-CG2 3.42Å; C550-V554 PolarHBondContact O-N 2.85Å; A551-V554 PolarHBondContact O-N 2.78Å; V554-A557 PolarHBondContact O-N 3.07Å; V554-L558 HydrophobicContact CG1-CD1 3.93Å; V554-L558 HydrophobicContact CG1-CG 4.44Å; V554-L558 WeakPolarHBondContact O-CB 3.19Å; V554-L558 WeakPolarHBondContact O-CG 3.38Å; V554-L558 PolarHBondContact O-N 3.43Å
555A89.7Confident86.8Confident56 Ų5685.9 Ų85.946%0.46348%0.475SS..Hα-helixtrans-63.6-42.4-179.500000112.5A551 V552 G553 L558 F559A551-A555 WeakPolarHBondContact O-CB 3.3Å; A551-A555 PolarHBondContact O-N 3.04Å; V552-A555 PolarHBondContact O-N 3.17Å; G553-A555 PolarHBondContact O-N 2.65Å; A555-L558 PolarHBondContact O-N 3.26Å; A555-F559 WeakPolarHBondContact O-CB 3.48Å; A555-F559 PolarHBondContact O-N 3.45Å
556I93.5Very high87.5Confident95 Ų9583.9 Ų83.949%0.48747%0.468SS..Hα-helixtrans-65.1-44176.2-68.1167.6000110.8V552 G553 L558 F559 I560V552-I556 HydrophobicContact CG1-CD1 3.76Å; V552-I556 HydrophobicContact CG1-CG1 4.42Å; V552-I556 WeakPolarHBondContact O-CG1 3.31Å; V552-I556 PolarHBondContact O-N 3.4Å; G553-I556 PolarHBondContact O-N 2.83Å; I556-L558 PolarHBondContact O-N 3.12Å; I556-F559 PolarHBondContact O-N 3.43Å; I556-I560 HydrophobicContact CG2-CD1 3.82Å; I556-I560 HydrophobicContact CG2-CG1 4.49Å; I556-I560 WeakPolarHBondContact O-CG1 3.39Å; I556-I560 PolarHBondContact O-N 3.35Å
557A87.8Confident88.4Confident33 Ų3382.3 Ų82.327%0.27346%0.464SS..Hα-helixtrans-61-45.2177.400000112G553 V554 I560 I561G553-A557 WeakPolarHBondContact O-CB 3.35Å; G553-A557 PolarHBondContact O-N 3.13Å; V554-A557 PolarHBondContact O-N 3.07Å; A557-I560 PolarHBondContact O-N 3.16Å; A557-I561 VanDerWaalsContact O-CG1 3.29Å; A557-I561 WeakPolarHBondContact O-CG1 3.1Å; A557-I561 PolarHBondContact O-N 3.31Å
558L92.6Very high88.9Confident102 Ų10283.6 Ų83.653%0.53446%0.462SS..Hα-helixtrans-63.7-40.6175.5-71173.5000112.2V554 A555 I556 I561 V562V554-L558 HydrophobicContact CG1-CD1 3.93Å; V554-L558 HydrophobicContact CG1-CG 4.44Å; V554-L558 WeakPolarHBondContact O-CB 3.19Å; V554-L558 WeakPolarHBondContact O-CG 3.38Å; V554-L558 PolarHBondContact O-N 3.43Å; A555-L558 PolarHBondContact O-N 3.26Å; I556-L558 PolarHBondContact O-N 3.12Å; L558-I561 PolarHBondContact O-N 3.49Å; L558-V562 WeakPolarHBondContact O-CG2 3.5Å; L558-V562 PolarHBondContact O-N 3.38Å
559F93.2Very high89.2Confident129 Ų12985.5 Ų85.557%0.56647%0.467SS*.Hα-helixtrans-61.3-45.5175.6-177.9-101.5000111.8A555 I556 I561 V562 M563A555-F559 WeakPolarHBondContact O-CB 3.48Å; A555-F559 PolarHBondContact O-N 3.45Å; I556-F559 PolarHBondContact O-N 3.43Å; F559-I561 VanDerWaalsContact C-N 3.35Å; F559-I561 PolarHBondContact O-N 3.32Å; F559-V562 PolarHBondContact O-N 3.17Å; F559-M563 HydrophobicContact CD1-CG 4.04Å; F559-M563 HydrophobicContact CD2-CG 4.24Å; F559-M563 HydrophobicContact CE1-CG 3.67Å; F559-M563 HydrophobicContact CE2-CG 3.88Å; F559-M563 HydrophobicContact CE2-SD 4.06Å; F559-M563 HydrophobicContact CG-CG 4.31Å; F559-M563 HydrophobicContact CZ-CE 4.34Å; F559-M563 HydrophobicContact CZ-CG 3.59Å; F559-M563 HydrophobicContact CZ-SD 3.88Å; F559-M563 WeakPolarHBondContact O-CB 3.35Å; F559-M563 VanDerWaalsContact O-CG 3.26Å; F559-M563 WeakPolarHBondContact O-CG 3.41Å; F559-M563 PolarHBondContact O-N 2.97Å
560I93.1Very high89.3Confident104 Ų10488.9 Ų88.953%0.53348%0.475SS..Hα-helixtrans-61.6-41.9176.6-68166.4000111.2I556 A557 M563 R564I556-I560 HydrophobicContact CG2-CD1 3.82Å; I556-I560 HydrophobicContact CG2-CG1 4.49Å; I556-I560 WeakPolarHBondContact O-CG1 3.39Å; I556-I560 PolarHBondContact O-N 3.35Å; A557-I560 PolarHBondContact O-N 3.16Å; I560-M563 PolarHBondContact O-N 3.23Å; I560-R564 WeakPolarHBondContact O-CB 3.5Å; I560-R564 PolarHBondContact O-N 3.07Å
561I90Very high89.3Confident51 Ų5194.6 Ų94.626%0.26250%0.497SS..Hα-helixtrans-63.2-44.8176.6-69.1164.6000111.1P301 Y303 A557 L558 F559 R565P301-I561 HydrophobicContact CG-CD1 4.02Å; Y303-I561 HydrophobicContact CE2-CG2 4.29Å; A557-I561 VanDerWaalsContact O-CG1 3.29Å; A557-I561 WeakPolarHBondContact O-CG1 3.1Å; A557-I561 PolarHBondContact O-N 3.31Å; L558-I561 PolarHBondContact O-N 3.49Å; F559-I561 VanDerWaalsContact C-N 3.35Å; F559-I561 PolarHBondContact O-N 3.32Å; I561-R565 WeakPolarHBondContact O-CB 3.5Å; I561-R565 PolarHBondContact O-N 2.72Å
562V94.2Very high88.7Confident82 Ų8297.9 Ų97.950%0.49751%0.507SS..Hα-helixtrans-65.3-45.9177.9170.40000111.2L558 F559 R565 L566L558-V562 WeakPolarHBondContact O-CG2 3.5Å; L558-V562 PolarHBondContact O-N 3.38Å; F559-V562 PolarHBondContact O-N 3.17Å; V562-R565 PolarHBondContact O-N 3.36Å; V562-L566 HydrophobicContact CG1-CD1 3.98Å; V562-L566 HydrophobicContact CG1-CG 4.45Å; V562-L566 WeakPolarHBondContact O-CG 3.38Å; V562-L566 PolarHBondContact O-N 3.4Å
563M91.4Very high87.7Confident96 Ų96101.9 Ų101.947%0.47353%0.531SS..Hα-helixtrans-64.9-40.6178.9-69-63.7-73.300112.1F559 I560 R565 L566 A567F559-M563 HydrophobicContact CD1-CG 4.04Å; F559-M563 HydrophobicContact CD2-CG 4.24Å; F559-M563 HydrophobicContact CE1-CG 3.67Å; F559-M563 HydrophobicContact CE2-CG 3.88Å; F559-M563 HydrophobicContact CE2-SD 4.06Å; F559-M563 HydrophobicContact CG-CG 4.31Å; F559-M563 HydrophobicContact CZ-CE 4.34Å; F559-M563 HydrophobicContact CZ-CG 3.59Å; F559-M563 HydrophobicContact CZ-SD 3.88Å; F559-M563 WeakPolarHBondContact O-CB 3.35Å; F559-M563 VanDerWaalsContact O-CG 3.26Å; F559-M563 WeakPolarHBondContact O-CG 3.41Å; F559-M563 PolarHBondContact O-N 2.97Å; I560-M563 PolarHBondContact O-N 3.23Å; M563-R565 VanDerWaalsContact C-N 3.34Å; M563-L566 PolarHBondContact O-N 3.4Å; M563-L566 HydrophobicContact SD-CD1 4.38Å; M563-A567 WeakPolarHBondContact O-CB 3.47Å; M563-A567 PolarHBondContact O-N 3.37Å
564R89.4Confident87.7Confident186 Ų186105.2 Ų105.270%0.70254%0.538SS*.Hα-helixtrans-65.8-36.5174.3-173.7170.9178.4165.5-1.4111.9I560 A567 I568I560-R564 WeakPolarHBondContact O-CB 3.5Å; I560-R564 PolarHBondContact O-N 3.07Å; R564-A567 PolarHBondContact O-N 2.97Å; R564-I568 HydrophobicContact CG-CD1 4.5Å; R564-I568 WeakPolarHBondContact O-CG1 3.47Å; R564-I568 PolarHBondContact O-N 3.29Å
565R87.1Confident87.5Confident161 Ų161107.7 Ų107.761%0.60855%0.549SS*.Hα-helixtrans-70.5-38.2175.5-169.5170.9-176.9163.31112.4I561 V562 M563 I568 M569I561-R565 WeakPolarHBondContact O-CB 3.5Å; I561-R565 PolarHBondContact O-N 2.72Å; V562-R565 PolarHBondContact O-N 3.36Å; M563-R565 VanDerWaalsContact C-N 3.34Å; R565-I568 PolarHBondContact O-N 3.35Å; R565-M569 WeakPolarHBondContact O-CG 3.38Å; R565-M569 PolarHBondContact O-N 3.11Å
566L89.7Confident87.4Confident79 Ų79110.6 Ų110.641%0.41455%0.554SS.*Hα-helixtrans-63.9-42.4171.6-74.9169.6000111.4V562 M563 I568 M569 F570V562-L566 HydrophobicContact CG1-CD1 3.98Å; V562-L566 HydrophobicContact CG1-CG 4.45Å; V562-L566 WeakPolarHBondContact O-CG 3.38Å; V562-L566 PolarHBondContact O-N 3.4Å; M563-L566 PolarHBondContact O-N 3.4Å; M563-L566 HydrophobicContact SD-CD1 4.38Å; L566-I568 VanDerWaalsContact C-N 3.33Å; L566-I568 PolarHBondContact O-N 3.03Å; L566-M569 CarbonylContact O-C 3.55Å; L566-M569 PolarHBondContact O-N 2.93Å; L566-F570 HydrophobicContact CD2-CE2 4.49Å; L566-F570 WeakPolarHBondContact O-CD2 3.49Å; L566-F570 PolarHBondContact O-N 2.98Å
567A89.1Confident87Confident52 Ų52111.5 Ų111.543%0.4356%0.558SS.*Hα-helixtrans-58.6-42.917700000112.3M563 R564 F570 Q571M563-A567 WeakPolarHBondContact O-CB 3.47Å; M563-A567 PolarHBondContact O-N 3.37Å; R564-A567 PolarHBondContact O-N 2.97Å; A567-F570 CarbonylContact O-C 3.4Å; A567-F570 PolarHBondContact O-N 3.12Å; A567-Q571 PolarHBondContact O-N 3.32Å
568I86.3Confident87Confident86 Ų86116.4 Ų116.444%0.44158%0.575SS.*Hα-helixtrans-63.3-48174.2-64.8162.9000110.7R564 R565 L566 F570 Q571 D572R564-I568 HydrophobicContact CG-CD1 4.5Å; R564-I568 WeakPolarHBondContact O-CG1 3.47Å; R564-I568 PolarHBondContact O-N 3.29Å; R565-I568 PolarHBondContact O-N 3.35Å; L566-I568 VanDerWaalsContact C-N 3.33Å; L566-I568 PolarHBondContact O-N 3.03Å; I568-F570 PolarHBondContact O-N 3.04Å; I568-Q571 PolarHBondContact O-N 2.95Å; I568-D572 PolarHBondContact O-N 3.41Å
569M85Confident86.6Confident116 Ų116117.4 Ų117.457%0.57158%0.578SS**Hα-helixtrans-59.9-18.1176.3-66.8-79.1-52.400114R565 L566 V573R565-M569 WeakPolarHBondContact O-CG 3.38Å; R565-M569 PolarHBondContact O-N 3.11Å; L566-M569 CarbonylContact O-C 3.55Å; L566-M569 PolarHBondContact O-N 2.93Å; M569-V573 WeakPolarHBondContact O-CG2 3.41Å
570F86.9Confident86.1Confident154 Ų154116.6 Ų116.668%0.67558%0.579SS**THydrogen-bonded Turntrans-102.64.7174.2-75.4-60.8000113.7L566 A567 I568L566-F570 HydrophobicContact CD2-CE2 4.49Å; L566-F570 WeakPolarHBondContact O-CD2 3.49Å; L566-F570 PolarHBondContact O-N 2.98Å; A567-F570 CarbonylContact O-C 3.4Å; A567-F570 PolarHBondContact O-N 3.12Å; I568-F570 PolarHBondContact O-N 3.04Å
571Q83Confident85.6Confident162 Ų162117.5 Ų117.576%0.75758%0.582SS**THydrogen-bonded Turntrans-100.3-18.8165.4-70.1-170.8-72.100112.4A567 I568 V573A567-Q571 PolarHBondContact O-N 3.32Å; I568-Q571 PolarHBondContact O-N 2.95Å; Q571-V573 VanDerWaalsContact C-N 3.31Å
572D73.1Confident85.2Confident131 Ų131123.1 Ų123.170%0.70161%0.609SS**  trans-88.113.3175-63.4-38.4000113.5I568I568-D572 PolarHBondContact O-N 3.41Å
573V67.6Low84.4Confident172 Ų172126.8 Ų126.8100%1.04262%0.619SS**  trans-134.40-175.9179.70000111.4M569 Q571M569-V573 WeakPolarHBondContact O-CG2 3.41Å; Q571-V573 VanDerWaalsContact C-N 3.31Å

Retrieved 573 of 573 residues in 372.7 ms (Link to these results)

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