A0A077ZMK8_TRITR Loading...

YecM domain containing protein

AlphaFold DB , UniProt , Accession A0A077ZMK8, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 188 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
1M67.6Low93.7Very high182 Ų18266.3 Ų66.390%0.89735%0.352SS*.  0152.50-64.6169.7-156.800107.1H83M1-H83 HydrophobicContact CB-CB 4.34Å; M1-H83 HydrophobicContact SD-CB 3.77Å; M1-H83 PolarHBondContact SD-CD2 2.69Å; M1-H83 PolarHBondContact SD-ND1 3.46Å
2A85.1Confident94.1Very high39 Ų3965.4 Ų65.432%0.32235%0.348SS..  trans-79.3136.8-176.700000110.9I7 C63A2-I7 HydrophobicContact CB-CD1 3.55Å; A2-C63 VanDerWaalsContact O-CB 3.26Å; A2-C63 WeakPolarHBondContact O-CB 3.36Å
3N94.1Very high94.5Very high47 Ų4760.4 Ų60.425%0.25132%0.321SS..  trans-69.7139.6169.8179.6-80.1000108.9Q5 S6 E84N3-Q5 PolarHBondContact O-N 3.43Å; N3-Q5 VanDerWaalsContact O-N 3.09Å; N3-Q5 WeakPolarHBondContact OD1-CB 3.2Å; N3-Q5 WeakPolarHBondContact OD1-CG 3.48Å; N3-Q5 PolarHBondContact OD1-N 2.63Å; N3-S6 PolarHBondContact N-OG 2.88Å; N3-S6 WeakPolarHBondContact O-CB 3.39Å; N3-S6 PolarHBondContact O-N 2.85Å; N3-S6 PolarHBondContact O-OG 3.09Å; N3-E84 WeakPolarHBondContact CB-OE2 3.46Å; N3-E84 PolarHBondContact ND2-OE2 2.92Å
4W98.1Very high94.8Very high2 Ų257.6 Ų57.61%0.00831%0.311CS..G310 helixtrans-57.3-28.5-17772.5-91.2000113.7S6 I7 L10 I13 A14 L17 C63 L82 P85 V86 W111W4-S6 PolarHBondContact O-N 3.47Å; W4-I7 PolarHBondContact O-N 3.35Å; W4-L10 HydrophobicContact CB-CD1 4.12Å; W4-I13 HydrophobicContact CZ3-CG1 4.22Å; W4-A14 HydrophobicContact CE3-CB 4.44Å; W4-A14 HydrophobicContact CH2-CB 4.16Å; W4-A14 VanDerWaalsContact CZ3-CA 3.45Å; W4-A14 HydrophobicContact CZ3-CB 3.71Å; W4-L17 HydrophobicContact CH2-CB 4.36Å; W4-L17 HydrophobicContact CH2-CD2 3.83Å; W4-L17 HydrophobicContact CZ2-CD2 3.73Å; W4-C63 HydrophobicContact CB-CB 4.31Å; W4-L82 HydrophobicContact CB-CD1 4.33Å; W4-L82 HydrophobicContact CG-CD1 4.29Å; W4-P85 PolarHBondContact NE1-O 2.89Å; W4-V86 HydrophobicContact CD2-CG2 4.34Å; W4-V86 HydrophobicContact CH2-CG1 4.44Å; W4-V86 HydrophobicContact CZ2-CB 4.39Å; W4-V86 HydrophobicContact CZ2-CG1 3.89Å; W4-V86 HydrophobicContact CZ2-CG2 4.16Å; W4-W111 AromaticContact CH2-CZ2 3.98Å; W4-W111 HydrophobicContact CH2-CZ2 3.98Å; W4-W111 AromaticContact CZ3-CZ2 3.91Å; W4-W111 HydrophobicContact CZ3-CZ2 3.91Å
5Q97.1Very high95Very high112 Ų11260.3 Ų60.352%0.52334%0.336SS..G310 helixtrans-72.9-13.6176.6-57.7-17938.600113.5N3 A14N3-Q5 PolarHBondContact O-N 3.43Å; N3-Q5 VanDerWaalsContact O-N 3.09Å; N3-Q5 WeakPolarHBondContact OD1-CB 3.2Å; N3-Q5 WeakPolarHBondContact OD1-CG 3.48Å; N3-Q5 PolarHBondContact OD1-N 2.63Å; Q5-A14 HydrophobicContact CB-CB 4.47Å; Q5-A14 HydrophobicContact CG-CB 4.47Å
6S96.8Very high95.3Very high73 Ų7357.6 Ų57.651%0.5132%0.321SS..G310 helixtrans-94.2-1.6176.864.60000113.9N3 W4N3-S6 PolarHBondContact N-OG 2.88Å; N3-S6 WeakPolarHBondContact O-CB 3.39Å; N3-S6 PolarHBondContact O-N 2.85Å; N3-S6 PolarHBondContact O-OG 3.09Å; W4-S6 PolarHBondContact O-N 3.47Å
7I98.3Very high95.5Very high6 Ų655.2 Ų55.23%0.03131%0.307CS..  trans-89.1123.7-177.2-53.6-58.4000110.2A2 W4 E9 L10 Q11 Q62 C63A2-I7 HydrophobicContact CB-CD1 3.55Å; W4-I7 PolarHBondContact O-N 3.35Å; I7-E9 VanDerWaalsContact C-N 3.29Å; I7-E9 HydrophobicContact CG2-CB 4.3Å; I7-E9 WeakPolarHBondContact CG2-OE2 3.26Å; I7-E9 PolarHBondContact O-N 3.37Å; I7-L10 HydrophobicContact CB-CB 4.23Å; I7-L10 HydrophobicContact CB-CD1 4.03Å; I7-L10 HydrophobicContact CB-CG 4Å; I7-L10 HydrophobicContact CG1-CD1 4.29Å; I7-L10 HydrophobicContact CG2-CD1 4.3Å; I7-L10 HydrophobicContact CG2-CG 3.99Å; I7-L10 PolarHBondContact O-N 3.04Å; I7-Q11 PolarHBondContact O-N 2.98Å; I7-Q62 HydrophobicContact CD1-CB 3.83Å; I7-C63 HydrophobicContact CD1-CB 4.41Å; I7-C63 HydrophobicContact CG1-CB 4.12Å
8D98.3Very high95.6Very high118 Ų11857.2 Ų57.263%0.63132%0.322SS*.G310 helixtrans-56.6-41.5-177.2-74.6-22.6000112.3L10 Q11D8-L10 PolarHBondContact O-N 3.38Å; D8-Q11 PolarHBondContact O-N 2.87Å; D8-Q11 PolarHBondContact OD1-NE2 3.37Å
9E98.7Very high95.8Very high44 Ų4459.3 Ų59.321%0.20633%0.325CS..G310 helixtrans-64.2-19.1178.1-72.483.2-179.200114.6I7 R55 R58 Q62I7-E9 VanDerWaalsContact C-N 3.29Å; I7-E9 HydrophobicContact CG2-CB 4.3Å; I7-E9 WeakPolarHBondContact CG2-OE2 3.26Å; I7-E9 PolarHBondContact O-N 3.37Å; E9-R55 HydrophobicContact CB-CG 3.8Å; E9-R55 WeakPolarHBondContact CB-O 3.32Å; E9-R55 HydrophobicContact CG-CG 3.88Å; E9-R55 PolarHBondContact O-NH1 3.28Å; E9-R58 HydrophobicContact CG-CB 4.45Å; E9-Q62 PolarHBondContact OE2-NE2 3.12Å
10L98.8Very high95.9Very high0 Ų056.4 Ų56.40%031%0.309CS..G310 helixtrans-1095-174.6-54-175.7000113.3W4 I7 D8 D12 I13 A14 W56 F60W4-L10 HydrophobicContact CB-CD1 4.12Å; I7-L10 HydrophobicContact CB-CB 4.23Å; I7-L10 HydrophobicContact CB-CD1 4.03Å; I7-L10 HydrophobicContact CB-CG 4Å; I7-L10 HydrophobicContact CG1-CD1 4.29Å; I7-L10 HydrophobicContact CG2-CD1 4.3Å; I7-L10 HydrophobicContact CG2-CG 3.99Å; I7-L10 PolarHBondContact O-N 3.04Å; D8-L10 PolarHBondContact O-N 3.38Å; L10-D12 PolarHBondContact O-N 2.95Å; L10-I13 HydrophobicContact CB-CD1 4.08Å; L10-I13 HydrophobicContact CB-CG1 3.93Å; L10-I13 HydrophobicContact CD2-CD1 3.89Å; L10-I13 HydrophobicContact CD2-CG1 4.48Å; L10-I13 HydrophobicContact CG-CD1 4.4Å; L10-I13 WeakPolarHBondContact O-CG1 3.26Å; L10-I13 PolarHBondContact O-N 3.1Å; L10-A14 PolarHBondContact O-N 3.11Å; L10-W56 HydrophobicContact CD2-CB 4.22Å; L10-W56 HydrophobicContact CD2-CG 4.4Å; L10-F60 HydrophobicContact CD1-CD1 3.82Å; L10-F60 HydrophobicContact CD1-CE1 3.87Å; L10-F60 HydrophobicContact CD1-CG 4.48Å; L10-F60 HydrophobicContact CD2-CD1 4.44Å; L10-F60 HydrophobicContact CD2-CD2 4.45Å; L10-F60 HydrophobicContact CD2-CE1 4.32Å; L10-F60 HydrophobicContact CD2-CE2 4.33Å; L10-F60 HydrophobicContact CD2-CZ 4.25Å
11Q98.4Very high96Very high106 Ų10655.7 Ų55.750%0.49531%0.306SS..Hα-helixtrans-60.3-31.8-176.4-73.6-175.9-0.600113.5I7 D8 S15I7-Q11 PolarHBondContact O-N 2.98Å; D8-Q11 PolarHBondContact O-N 2.87Å; D8-Q11 PolarHBondContact OD1-NE2 3.37Å; Q11-S15 WeakPolarHBondContact O-CB 3.47Å; Q11-S15 PolarHBondContact O-N 2.95Å; Q11-S15 PolarHBondContact O-OG 3.08Å
12D98.6Very high97.5Very high56 Ų5653.2 Ų53.230%0.29929%0.292SS..Hα-helixtrans-66.4-47177.159.6-26.3000111.6L10 A14 S15 D16 R55 W56L10-D12 PolarHBondContact O-N 2.95Å; D12-A14 VanDerWaalsContact C-N 3.35Å; D12-S15 PolarHBondContact O-N 3.24Å; D12-D16 WeakPolarHBondContact O-CB 3.06Å; D12-D16 PolarHBondContact O-N 3.05Å; D12-R55 IonicContact OD1-CZ 2.95Å; D12-R55 IonicContact OD1-NH1 3.48Å; D12-R55 PolarHBondContact OD1-NH1 3.04Å; D12-R55 IonicContact OD2-CZ 3.84Å; D12-R55 VanDerWaalsContact OD2-CZ 3.31Å; D12-R55 IonicContact OD2-NH1 3.84Å; D12-R55 PolarHBondContact OD2-NH1 3.06Å; D12-R55 IonicContact OD2-NH2 3.32Å; D12-R55 PolarHBondContact OD2-NH2 3.11Å; D12-W56 PolarHBondContact OD1-NE1 2.85Å; D12-W56 PolarHBondContact OD2-NE1 3.47Å; D12-W56 VanDerWaalsContact OD2-NE1 3.11Å
13I98.8Very high98.1Very high0 Ų052.4 Ų52.40%029%0.285CS..Hα-helixtrans-71.9-29.6176.862.5169000112.1W4 L10 S15 D16 L17 L45 W56 F60 W111W4-I13 HydrophobicContact CZ3-CG1 4.22Å; L10-I13 HydrophobicContact CB-CD1 4.08Å; L10-I13 HydrophobicContact CB-CG1 3.93Å; L10-I13 HydrophobicContact CD2-CD1 3.89Å; L10-I13 HydrophobicContact CD2-CG1 4.48Å; L10-I13 HydrophobicContact CG-CD1 4.4Å; L10-I13 WeakPolarHBondContact O-CG1 3.26Å; L10-I13 PolarHBondContact O-N 3.1Å; I13-S15 VanDerWaalsContact C-N 3.34Å; I13-D16 PolarHBondContact O-N 3.45Å; I13-L17 PolarHBondContact O-N 2.88Å; I13-L45 HydrophobicContact CB-CD2 4.23Å; I13-L45 HydrophobicContact CD1-CD1 4.01Å; I13-L45 HydrophobicContact CD1-CD2 4.45Å; I13-L45 HydrophobicContact CG2-CD1 4.45Å; I13-L45 HydrophobicContact CG2-CD2 3.65Å; I13-W56 HydrophobicContact CG2-CD2 4.33Å; I13-W56 VanDerWaalsContact CG2-CE2 3.49Å; I13-W56 HydrophobicContact CG2-CH2 4.2Å; I13-W56 HydrophobicContact CG2-CZ2 3.43Å; I13-W56 VanDerWaalsContact CG2-CZ2 3.43Å; I13-F60 HydrophobicContact CD1-CE1 4.16Å; I13-F60 HydrophobicContact CD1-CE2 4.4Å; I13-F60 HydrophobicContact CD1-CZ 3.58Å; I13-W111 HydrophobicContact CB-CZ2 4.08Å; I13-W111 HydrophobicContact CD1-CH2 4.14Å; I13-W111 HydrophobicContact CD1-CZ2 3.98Å; I13-W111 HydrophobicContact CG1-CZ2 4.27Å; I13-W111 PolarHBondContact O-NE1 3Å
14A98.6Very high98.3Very high22 Ų2250.4 Ų50.418%0.18228%0.275CS..Hα-helixtrans-62.9-43.6171.200000111.3W4 Q5 L10 D12 D16 L17W4-A14 HydrophobicContact CE3-CB 4.44Å; W4-A14 HydrophobicContact CH2-CB 4.16Å; W4-A14 VanDerWaalsContact CZ3-CA 3.45Å; W4-A14 HydrophobicContact CZ3-CB 3.71Å; Q5-A14 HydrophobicContact CB-CB 4.47Å; Q5-A14 HydrophobicContact CG-CB 4.47Å; L10-A14 PolarHBondContact O-N 3.11Å; D12-A14 VanDerWaalsContact C-N 3.35Å; A14-D16 VanDerWaalsContact C-N 3.29Å; A14-D16 PolarHBondContact O-N 3.3Å; A14-L17 PolarHBondContact O-N 2.98Å
15S98.4Very high98.3Very high97 Ų9754.9 Ų54.968%0.67830%0.299SS*.Hα-helixtrans-69.6-26.6176.6-57.10000112.9Q11 D12 I13 P18Q11-S15 WeakPolarHBondContact O-CB 3.47Å; Q11-S15 PolarHBondContact O-N 2.95Å; Q11-S15 PolarHBondContact O-OG 3.08Å; D12-S15 PolarHBondContact O-N 3.24Å; I13-S15 VanDerWaalsContact C-N 3.34Å; S15-P18 WeakPolarHBondContact O-CD 3.43Å
16D98.7Very high98.4Very high18 Ų1852.5 Ų52.510%0.09629%0.288CS..Hα-helixtrans-78.9-23.5179.5-171.551000113.7D12 I13 A14 R19 F20 H108 W111D12-D16 WeakPolarHBondContact O-CB 3.06Å; D12-D16 PolarHBondContact O-N 3.05Å; I13-D16 PolarHBondContact O-N 3.45Å; A14-D16 VanDerWaalsContact C-N 3.29Å; A14-D16 PolarHBondContact O-N 3.3Å; D16-R19 VanDerWaalsContact CG-NH2 3.31Å; D16-R19 WeakPolarHBondContact O-CB 3.4Å; D16-R19 PolarHBondContact O-N 3.22Å; D16-R19 VanDerWaalsContact O-N 3.08Å; D16-R19 IonicContact OD1-CZ 4Å; D16-R19 VanDerWaalsContact OD1-CZ 3.29Å; D16-R19 IonicContact OD1-NE 3.64Å; D16-R19 PolarHBondContact OD1-NE 2.96Å; D16-R19 IonicContact OD1-NH2 2.93Å; D16-R19 PolarHBondContact OD1-NH2 2.81Å; D16-R19 IonicContact OD2-CZ 3.92Å; D16-R19 IonicContact OD2-NE 3.99Å; D16-R19 IonicContact OD2-NH2 3.29Å; D16-R19 PolarHBondContact OD2-NH2 3.47Å; D16-F20 PolarHBondContact O-N 2.82Å; D16-F20 VanDerWaalsContact O-N 3.17Å; D16-H108 IonicContact OD1-CE1 3.64Å; D16-H108 PolarHBondContact OD1-CE1 3.3Å; D16-H108 IonicContact OD1-NE2 3.85Å; D16-H108 PolarHBondContact OD1-NE2 2.99Å; D16-H108 IonicContact OD2-CE1 2.84Å; D16-H108 PolarHBondContact OD2-CE1 2.92Å; D16-W111 PolarHBondContact OD2-N 3.02Å
17L98.6Very high98.4Very high16 Ų1649 Ų498%0.08426%0.263CS..Hα-helixtrans-58.1-40.4-171.9-170.268.6000114.5W4 I13 A14 R19 F20 T21 I43 V86 V88 W111W4-L17 HydrophobicContact CH2-CB 4.36Å; W4-L17 HydrophobicContact CH2-CD2 3.83Å; W4-L17 HydrophobicContact CZ2-CD2 3.73Å; I13-L17 PolarHBondContact O-N 2.88Å; A14-L17 PolarHBondContact O-N 2.98Å; L17-R19 VanDerWaalsContact C-N 3.33Å; L17-R19 PolarHBondContact O-N 3.22Å; L17-F20 PolarHBondContact O-N 3.41Å; L17-T21 WeakPolarHBondContact O-CB 3.39Å; L17-T21 PolarHBondContact O-N 3.04Å; L17-T21 PolarHBondContact O-OG1 2.92Å; L17-I43 HydrophobicContact CD1-CD1 4.46Å; L17-V86 HydrophobicContact CD1-CG1 3.65Å; L17-V86 HydrophobicContact CD2-CG1 3.8Å; L17-V86 HydrophobicContact CG-CG1 4.41Å; L17-V88 HydrophobicContact CD1-CG2 3.93Å; L17-W111 HydrophobicContact CD1-CD2 4.29Å; L17-W111 HydrophobicContact CD1-CG 4.31Å; L17-W111 HydrophobicContact CD1-CZ2 4.36Å
18P98.3Very high98.4Very high91 Ų9149 Ų4959%0.59126%0.264SS*.Hα-helixtrans-60.9-38.7175.7-25.436.2000113.3S15 T21 H22S15-P18 WeakPolarHBondContact O-CD 3.43Å; P18-T21 PolarHBondContact O-N 2.92Å; P18-H22 PolarHBondContact O-N 3.2Å; P18-H22 VanDerWaalsContact O-N 3.11Å
19R98.4Very high98.4Very high98 Ų9850.8 Ų50.837%0.3726%0.262SS..Hα-helixtrans-61.3-47.5175.3179.4-159.461.974.34110D16 L17 H22 A23 H108 W111D16-R19 VanDerWaalsContact CG-NH2 3.31Å; D16-R19 WeakPolarHBondContact O-CB 3.4Å; D16-R19 PolarHBondContact O-N 3.22Å; D16-R19 VanDerWaalsContact O-N 3.08Å; D16-R19 IonicContact OD1-CZ 4Å; D16-R19 VanDerWaalsContact OD1-CZ 3.29Å; D16-R19 IonicContact OD1-NE 3.64Å; D16-R19 PolarHBondContact OD1-NE 2.96Å; D16-R19 IonicContact OD1-NH2 2.93Å; D16-R19 PolarHBondContact OD1-NH2 2.81Å; D16-R19 IonicContact OD2-CZ 3.92Å; D16-R19 IonicContact OD2-NE 3.99Å; D16-R19 IonicContact OD2-NH2 3.29Å; D16-R19 PolarHBondContact OD2-NH2 3.47Å; L17-R19 VanDerWaalsContact C-N 3.33Å; L17-R19 PolarHBondContact O-N 3.22Å; R19-H22 PolarHBondContact O-N 2.78Å; R19-A23 WeakPolarHBondContact O-CB 3.45Å; R19-A23 PolarHBondContact O-N 3.18Å; R19-H108 PolarHBondContact NH2-CE1 2.84Å; R19-W111 PolarHBondContact NH2-O 3.44Å
20F98.5Very high98.4Very high0 Ų051.6 Ų51.60%026%0.263CS..Hα-helixtrans-65.6-40.7-179.2-175.9-115.7000112.6D16 L17 H22 A23 L24 I43 W111 E112 I114 T169D16-F20 PolarHBondContact O-N 2.82Å; D16-F20 VanDerWaalsContact O-N 3.17Å; L17-F20 PolarHBondContact O-N 3.41Å; F20-H22 VanDerWaalsContact C-N 3.34Å; F20-H22 PolarHBondContact O-N 2.86Å; F20-A23 PolarHBondContact O-N 3.16Å; F20-A23 VanDerWaalsContact O-N 3.14Å; F20-L24 HydrophobicContact CD1-CD1 3.78Å; F20-L24 HydrophobicContact CD1-CG 4.34Å; F20-L24 HydrophobicContact CD2-CG 4.48Å; F20-L24 HydrophobicContact CE1-CD1 3.22Å; F20-L24 HydrophobicContact CE1-CG 3.9Å; F20-L24 HydrophobicContact CE2-CD1 4.26Å; F20-L24 HydrophobicContact CE2-CD2 4.31Å; F20-L24 HydrophobicContact CE2-CG 4.02Å; F20-L24 HydrophobicContact CZ-CD1 3.5Å; F20-L24 HydrophobicContact CZ-CD2 3.96Å; F20-L24 HydrophobicContact CZ-CG 3.71Å; F20-L24 PolarHBondContact O-N 2.81Å; F20-I43 HydrophobicContact CD1-CD1 3.96Å; F20-I43 HydrophobicContact CE1-CD1 3.58Å; F20-I43 HydrophobicContact CE1-CG1 3.97Å; F20-W111 HydrophobicContact CB-CB 3.6Å; F20-W111 HydrophobicContact CB-CG 4.14Å; F20-W111 HydrophobicContact CD1-CB 3.54Å; F20-W111 HydrophobicContact CD1-CG 4.08Å; F20-W111 HydrophobicContact CD2-CB 3.66Å; F20-W111 HydrophobicContact CE1-CB 4.06Å; F20-W111 HydrophobicContact CE2-CB 4.2Å; F20-W111 HydrophobicContact CG-CB 3.3Å; F20-W111 HydrophobicContact CG-CG 4.12Å; F20-W111 HydrophobicContact CZ-CB 4.37Å; F20-E112 VanDerWaalsContact CE2-C 3.43Å; F20-E112 WeakPolarHBondContact CE2-O 3.49Å; F20-I114 HydrophobicContact CE1-CG2 3.91Å; F20-I114 HydrophobicContact CZ-CG2 4.04Å; F20-T169 HydrophobicContact CE2-CG2 4Å
21T98.3Very high98.4Very high42 Ų4251.6 Ų51.626%0.25826%0.263SS..Hα-helixtrans-58.9-45.5176.5-57.30000111.2L17 P18 L24 D25 V88L17-T21 WeakPolarHBondContact O-CB 3.39Å; L17-T21 PolarHBondContact O-N 3.04Å; L17-T21 PolarHBondContact O-OG1 2.92Å; P18-T21 PolarHBondContact O-N 2.92Å; T21-L24 PolarHBondContact O-N 3.31Å; T21-D25 PolarHBondContact O-N 3.43Å; T21-V88 HydrophobicContact CG2-CG1 4.39Å
22H98.4Very high98.4Very high131 Ų13148.9 Ų48.961%0.60626%0.264SS*.Hα-helixtrans-64.5-41.4174.7-179.9-70.5000112.2P18 R19 F20 L24 D25 E26P18-H22 PolarHBondContact O-N 3.2Å; P18-H22 VanDerWaalsContact O-N 3.11Å; R19-H22 PolarHBondContact O-N 2.78Å; F20-H22 VanDerWaalsContact C-N 3.34Å; F20-H22 PolarHBondContact O-N 2.86Å; H22-L24 VanDerWaalsContact C-N 3.33Å; H22-L24 PolarHBondContact O-N 2.95Å; H22-D25 PolarHBondContact O-N 3.11Å; H22-E26 WeakPolarHBondContact O-CB 3.45Å; H22-E26 PolarHBondContact O-N 3.45Å
23A98.3Very high98.4Very high21 Ų2146.9 Ų46.917%0.17425%0.253CS..Hα-helixtrans-64.3-38.5179.500000112.3R19 F20 L27 T169R19-A23 WeakPolarHBondContact O-CB 3.45Å; R19-A23 PolarHBondContact O-N 3.18Å; F20-A23 PolarHBondContact O-N 3.16Å; F20-A23 VanDerWaalsContact O-N 3.14Å; A23-L27 VanDerWaalsContact O-CB 3.31Å; A23-L27 WeakPolarHBondContact O-CB 3.11Å; A23-L27 PolarHBondContact O-N 2.83Å; A23-T169 HydrophobicContact CB-CG2 4.36Å; A23-T169 WeakPolarHBondContact CB-OG1 3.38Å
24L98.2Very high98.3Very high5 Ų551.8 Ų51.83%0.02628%0.279CS..Hα-helixtrans-66.6-47.1174-78.6176.5000112.3F20 T21 H22 E26 L27 S28 V88 I114 T169 I171F20-L24 HydrophobicContact CD1-CD1 3.78Å; F20-L24 HydrophobicContact CD1-CG 4.34Å; F20-L24 HydrophobicContact CD2-CG 4.48Å; F20-L24 HydrophobicContact CE1-CD1 3.22Å; F20-L24 HydrophobicContact CE1-CG 3.9Å; F20-L24 HydrophobicContact CE2-CD1 4.26Å; F20-L24 HydrophobicContact CE2-CD2 4.31Å; F20-L24 HydrophobicContact CE2-CG 4.02Å; F20-L24 HydrophobicContact CZ-CD1 3.5Å; F20-L24 HydrophobicContact CZ-CD2 3.96Å; F20-L24 HydrophobicContact CZ-CG 3.71Å; F20-L24 PolarHBondContact O-N 2.81Å; T21-L24 PolarHBondContact O-N 3.31Å; H22-L24 VanDerWaalsContact C-N 3.33Å; H22-L24 PolarHBondContact O-N 2.95Å; L24-E26 VanDerWaalsContact C-N 3.32Å; L24-E26 PolarHBondContact O-N 3.24Å; L24-L27 PolarHBondContact O-N 3.46Å; L24-S28 WeakPolarHBondContact O-CB 3.43Å; L24-S28 PolarHBondContact O-N 3.43Å; L24-S28 PolarHBondContact O-OG 3.48Å; L24-S28 VanDerWaalsContact O-OG 3.13Å; L24-V88 HydrophobicContact CD1-CG1 3.74Å; L24-I114 HydrophobicContact CD1-CD1 4.08Å; L24-I114 HydrophobicContact CD1-CG1 4.41Å; L24-I114 HydrophobicContact CD1-CG2 3.87Å; L24-I114 HydrophobicContact CD2-CD1 3.95Å; L24-I114 HydrophobicContact CD2-CG1 3.92Å; L24-T169 HydrophobicContact CD2-CG2 3.65Å; L24-T169 HydrophobicContact CG-CG2 4.14Å; L24-I171 HydrophobicContact CD2-CD1 4.27Å; L24-I171 HydrophobicContact CD2-CG1 3.81Å
25D98.1Very high98.2Very high96 Ų9652 Ų5251%0.51328%0.277SS..Hα-helixtrans-57.3-47.4177.9-176.571.4000111.3T21 H22 L27 S28 R29T21-D25 PolarHBondContact O-N 3.43Å; H22-D25 PolarHBondContact O-N 3.11Å; D25-L27 PolarHBondContact O-N 2.85Å; D25-S28 PolarHBondContact O-N 2.86Å; D25-R29 VanDerWaalsContact O-CB 3.31Å; D25-R29 WeakPolarHBondContact O-CB 3.36Å; D25-R29 PolarHBondContact O-N 3.31Å
26E98.2Very high98.2Very high62 Ų6252.3 Ų52.329%0.2928%0.275SS..Hα-helixtrans-64.7-40.6178.4179.557.7-16600112.3H22 L24 R29 R30H22-E26 WeakPolarHBondContact O-CB 3.45Å; H22-E26 PolarHBondContact O-N 3.45Å; L24-E26 VanDerWaalsContact C-N 3.32Å; L24-E26 PolarHBondContact O-N 3.24Å; E26-R29 IonicContact OE1-CZ 3.91Å; E26-R29 IonicContact OE1-NH2 3.06Å; E26-R29 PolarHBondContact OE1-NH2 3.17Å; E26-R29 IonicContact OE2-CZ 3.5Å; E26-R29 VanDerWaalsContact OE2-CZ 3.29Å; E26-R29 IonicContact OE2-NE 2.88Å; E26-R29 PolarHBondContact OE2-NE 2.95Å; E26-R29 IonicContact OE2-NH2 3.75Å; E26-R29 PolarHBondContact OE2-NH2 3.4Å; E26-R30 WeakPolarHBondContact O-CB 3.38Å; E26-R30 VanDerWaalsContact O-CG 3.22Å; E26-R30 WeakPolarHBondContact O-CG 3.45Å; E26-R30 PolarHBondContact O-N 2.99Å; E26-R30 WeakPolarHBondContact OE1-CD 3.16Å
27L98.4Very high98.1Very high0 Ų055.8 Ų55.80%030%0.298CS..Hα-helixtrans-64-48.1175.5179.857.8000111.2A23 L24 D25 R29 R30 L31 I143 D166 T169 I171A23-L27 VanDerWaalsContact O-CB 3.31Å; A23-L27 WeakPolarHBondContact O-CB 3.11Å; A23-L27 PolarHBondContact O-N 2.83Å; L24-L27 PolarHBondContact O-N 3.46Å; D25-L27 PolarHBondContact O-N 2.85Å; L27-R29 VanDerWaalsContact C-N 3.32Å; L27-R29 PolarHBondContact O-N 3.12Å; L27-R30 PolarHBondContact O-N 3.08Å; L27-L31 HydrophobicContact CD1-CD1 3.71Å; L27-L31 HydrophobicContact CD1-CG 4.02Å; L27-L31 HydrophobicContact CG-CD1 3.78Å; L27-L31 HydrophobicContact CG-CG 4.47Å; L27-L31 WeakPolarHBondContact O-CB 3.33Å; L27-L31 VanDerWaalsContact O-CG 3.23Å; L27-L31 WeakPolarHBondContact O-CG 3.38Å; L27-L31 PolarHBondContact O-N 2.75Å; L27-I143 HydrophobicContact CD1-CD1 3.68Å; L27-D166 HydrophobicContact CD1-CB 4.16Å; L27-T169 HydrophobicContact CD2-CG2 3.94Å; L27-I171 HydrophobicContact CD2-CD1 4.14Å; L27-I171 HydrophobicContact CD2-CG1 4.05Å; L27-I171 HydrophobicContact CG-CD1 4.27Å
28S98.1Very high98Very high5 Ų555.8 Ų55.84%0.03530%0.298CS..Hα-helixtrans-59-44177.6-66.40000111.7L24 D25 L31 G32 L33 I35 I171L24-S28 WeakPolarHBondContact O-CB 3.43Å; L24-S28 PolarHBondContact O-N 3.43Å; L24-S28 PolarHBondContact O-OG 3.48Å; L24-S28 VanDerWaalsContact O-OG 3.13Å; D25-S28 PolarHBondContact O-N 2.86Å; S28-L31 PolarHBondContact O-N 3.17Å; S28-G32 PolarHBondContact O-N 2.83Å; S28-G32 VanDerWaalsContact O-N 3.07Å; S28-L33 PolarHBondContact O-N 2.93Å; S28-I35 VanDerWaalsContact OG-CG2 3.32Å; S28-I35 WeakPolarHBondContact OG-CG2 3.47Å; S28-I171 WeakPolarHBondContact OG-CD1 3.34Å
29R98Very high98Very high156 Ų15655.5 Ų55.559%0.58930%0.295SS*.Hα-helixtrans-61.8-46.6176.6-169.9-172.568.275.1-0.4111.9D25 E26 L27 L31 G32D25-R29 VanDerWaalsContact O-CB 3.31Å; D25-R29 WeakPolarHBondContact O-CB 3.36Å; D25-R29 PolarHBondContact O-N 3.31Å; E26-R29 IonicContact OE1-CZ 3.91Å; E26-R29 IonicContact OE1-NH2 3.06Å; E26-R29 PolarHBondContact OE1-NH2 3.17Å; E26-R29 IonicContact OE2-CZ 3.5Å; E26-R29 VanDerWaalsContact OE2-CZ 3.29Å; E26-R29 IonicContact OE2-NE 2.88Å; E26-R29 PolarHBondContact OE2-NE 2.95Å; E26-R29 IonicContact OE2-NH2 3.75Å; E26-R29 PolarHBondContact OE2-NH2 3.4Å; L27-R29 VanDerWaalsContact C-N 3.32Å; L27-R29 PolarHBondContact O-N 3.12Å; R29-L31 VanDerWaalsContact C-N 3.26Å; R29-L31 PolarHBondContact O-N 2.85Å; R29-G32 PolarHBondContact O-N 3.47Å; R29-G32 VanDerWaalsContact O-N 3.15Å
30R98.1Very high97.9Very high61 Ų6152.1 Ų52.123%0.2329%0.288CS..Hα-helixtrans-62.4-33.3177-75.4170.463.2-159.30.8112.6E26 L27 G32 G137 L140 D166E26-R30 WeakPolarHBondContact O-CB 3.38Å; E26-R30 VanDerWaalsContact O-CG 3.22Å; E26-R30 WeakPolarHBondContact O-CG 3.45Å; E26-R30 PolarHBondContact O-N 2.99Å; E26-R30 WeakPolarHBondContact OE1-CD 3.16Å; L27-R30 PolarHBondContact O-N 3.08Å; R30-G32 VanDerWaalsContact C-N 3.33Å; R30-G137 WeakPolarHBondContact O-CA 3.47Å; R30-L140 HydrophobicContact CB-CD1 3.96Å; R30-L140 HydrophobicContact CG-CD1 4.39Å; R30-L140 WeakPolarHBondContact O-CD1 3.44Å; R30-D166 IonicContact NH1-OD2 3.95Å
31L98.4Very high97.8Very high0 Ų052.7 Ų52.70%029%0.291CS..Hα-helixtrans-81.5-11.4177.9-67.4170.5000113.4L27 S28 R29 L33 L133 S134 I143 V164L27-L31 HydrophobicContact CD1-CD1 3.71Å; L27-L31 HydrophobicContact CD1-CG 4.02Å; L27-L31 HydrophobicContact CG-CD1 3.78Å; L27-L31 HydrophobicContact CG-CG 4.47Å; L27-L31 WeakPolarHBondContact O-CB 3.33Å; L27-L31 VanDerWaalsContact O-CG 3.23Å; L27-L31 WeakPolarHBondContact O-CG 3.38Å; L27-L31 PolarHBondContact O-N 2.75Å; S28-L31 PolarHBondContact O-N 3.17Å; R29-L31 VanDerWaalsContact C-N 3.26Å; R29-L31 PolarHBondContact O-N 2.85Å; L31-L33 HydrophobicContact CB-CB 4.19Å; L31-L33 PolarHBondContact O-N 2.78Å; L31-L133 HydrophobicContact CB-CD2 4.1Å; L31-L133 HydrophobicContact CD1-CD2 4.22Å; L31-S134 WeakPolarHBondContact O-CB 3.47Å; L31-S134 PolarHBondContact O-N 3.18Å; L31-S134 PolarHBondContact O-OG 3.36Å; L31-I143 HydrophobicContact CD2-CD1 4.35Å; L31-I143 HydrophobicContact CD2-CG1 4.46Å; L31-I143 HydrophobicContact CD2-CG2 3.78Å; L31-V164 HydrophobicContact CD1-CB 4.31Å; L31-V164 HydrophobicContact CD1-CG1 3.64Å; L31-V164 HydrophobicContact CD1-CG2 3.65Å; L31-V164 HydrophobicContact CD2-CG2 3.56Å; L31-V164 HydrophobicContact CG-CG2 4.25Å
32G98.3Very high97.8Very high50 Ų5050.9 Ų50.952%0.51528%0.279SS..THydrogen-bonded Turntrans65.823.5-169.600000112.8S28 R29 R30 N34S28-G32 PolarHBondContact O-N 2.83Å; S28-G32 VanDerWaalsContact O-N 3.07Å; R29-G32 PolarHBondContact O-N 3.47Å; R29-G32 VanDerWaalsContact O-N 3.15Å; R30-G32 VanDerWaalsContact C-N 3.33Å; G32-N34 PolarHBondContact O-N 3.06Å
33L98.3Very high97.9Very high13 Ų1344.6 Ų44.67%0.06825%0.251CS..  trans-81.8115.5-176.6-177.566.7000110.1S28 L31 I35 L38 L132 L133 I171 F173S28-L33 PolarHBondContact O-N 2.93Å; L31-L33 HydrophobicContact CB-CB 4.19Å; L31-L33 PolarHBondContact O-N 2.78Å; L33-I35 HydrophobicContact CD2-CG2 4.34Å; L33-I35 HydrophobicContact CG-CG2 4.36Å; L33-I35 PolarHBondContact O-N 3.33Å; L33-L38 HydrophobicContact CD1-CD1 3.93Å; L33-L38 HydrophobicContact CD2-CD1 4.05Å; L33-L38 HydrophobicContact CG-CD1 4Å; L33-L132 HydrophobicContact CD1-CB 3.72Å; L33-L133 HydrophobicContact CB-CD2 4.37Å; L33-L133 HydrophobicContact CD1-CD2 4.05Å; L33-I171 HydrophobicContact CD2-CD1 4.02Å; L33-I171 HydrophobicContact CD2-CG2 4.42Å; L33-F173 HydrophobicContact CD1-CZ 4.12Å; L33-F173 HydrophobicContact CD2-CZ 3.9Å
34N97.8Very high97.9Very high103 Ų10343.6 Ų43.655%0.55124%0.242SC*.  trans-75.7109.3169.5-177.80.8000109.6G32 T36 P37 L38G32-N34 PolarHBondContact O-N 3.06Å; N34-T36 PolarHBondContact OD1-N 3.28Å; N34-T36 VanDerWaalsContact OD1-N 3.15Å; N34-P37 WeakPolarHBondContact O-CD 3.38Å; N34-P37 WeakPolarHBondContact OD1-CD 3.45Å; N34-L38 WeakPolarHBondContact O-CG 3.37Å
35I97Very high97.9Very high28 Ų2843.4 Ų43.414%0.14424%0.241CC..  trans-81.8-24-176.762.1167.9000114.1S28 L33 P37 L38 A89 H90 W91S28-I35 VanDerWaalsContact OG-CG2 3.32Å; S28-I35 WeakPolarHBondContact OG-CG2 3.47Å; L33-I35 HydrophobicContact CD2-CG2 4.34Å; L33-I35 HydrophobicContact CG-CG2 4.36Å; L33-I35 PolarHBondContact O-N 3.33Å; I35-P37 VanDerWaalsContact C-CD 3.46Å; I35-L38 WeakPolarHBondContact O-CB 3.36Å; I35-L38 PolarHBondContact O-N 3.35Å; I35-L38 VanDerWaalsContact O-N 3.07Å; I35-A89 HydrophobicContact CD1-CB 4.32Å; I35-H90 PolarHBondContact O-CE1 3.19Å; I35-H90 VanDerWaalsContact O-CE1 3.29Å; I35-H90 PolarHBondContact O-NE2 3.48Å; I35-W91 HydrophobicContact CB-CH2 3.58Å; I35-W91 HydrophobicContact CB-CZ2 3.66Å; I35-W91 HydrophobicContact CB-CZ3 4.49Å; I35-W91 HydrophobicContact CD1-CH2 4.33Å; I35-W91 HydrophobicContact CD1-CZ3 4.46Å; I35-W91 HydrophobicContact CG2-CH2 3.66Å; I35-W91 HydrophobicContact CG2-CZ2 4.18Å
36T96.9Very high97.9Very high102 Ų10240.5 Ų40.563%0.62622%0.223SC*.THydrogen-bonded Turntrans-57.3-39.2-172.6-54.10000115.2N34 L38N34-T36 PolarHBondContact OD1-N 3.28Å; N34-T36 VanDerWaalsContact OD1-N 3.15Å; T36-L38 VanDerWaalsContact C-N 3.34Å
37P97.2Very high97.9Very high92 Ų9237.8 Ų37.860%0.59721%0.211SC*.THydrogen-bonded Turntrans-86.7-317935.6-36.6000113.6N34 I35N34-P37 WeakPolarHBondContact O-CD 3.38Å; N34-P37 WeakPolarHBondContact OD1-CD 3.45Å; I35-P37 VanDerWaalsContact C-CD 3.46Å
38L97.7Very high97.8Very high16 Ų1641.2 Ų41.28%0.08423%0.227CC..  trans-85.3138.7-172.6-56.7-178000111.1L33 N34 I35 T36 W91 I116 L118 L132 F173L33-L38 HydrophobicContact CD1-CD1 3.93Å; L33-L38 HydrophobicContact CD2-CD1 4.05Å; L33-L38 HydrophobicContact CG-CD1 4Å; N34-L38 WeakPolarHBondContact O-CG 3.37Å; I35-L38 WeakPolarHBondContact O-CB 3.36Å; I35-L38 PolarHBondContact O-N 3.35Å; I35-L38 VanDerWaalsContact O-N 3.07Å; T36-L38 VanDerWaalsContact C-N 3.34Å; L38-W91 HydrophobicContact CB-CZ2 4.09Å; L38-W91 PolarHBondContact O-NE1 2.68Å; L38-I116 HydrophobicContact CB-CG2 3.86Å; L38-I116 HydrophobicContact CD1-CG2 4.41Å; L38-I116 HydrophobicContact CG-CG2 4.5Å; L38-L118 HydrophobicContact CD2-CD2 4.23Å; L38-L132 HydrophobicContact CD2-CD1 4.04Å; L38-F173 HydrophobicContact CD1-CE1 4.25Å
39T96.9Very high97.8Very high85 Ų8545.9 Ų45.952%0.52125%0.248SC..EExtended strand (participates in β ladder)trans-90113.3178.2-56.80000110.2I116 V117T39-I116 WeakPolarHBondContact O-CA 3.17Å; T39-I116 WeakPolarHBondContact O-CG2 3.37Å; T39-V117 PolarHBondContact O-N 3Å
40A95.9Very high97.8Very high26 Ų2643.2 Ų43.222%0.21525%0.245CC..EExtended strand (participates in β ladder)trans-66.1131170.300000111.4W91 F93A40-W91 HydrophobicContact CB-CB 3.82Å; A40-W91 VanDerWaalsContact CB-CD1 3.49Å; A40-W91 HydrophobicContact CB-CD2 4.12Å; A40-W91 HydrophobicContact CB-CG 3.55Å; A40-F93 HydrophobicContact CB-CD1 3.89Å; A40-F93 HydrophobicContact CB-CE1 3.36Å; A40-F93 HydrophobicContact CB-CE2 4.2Å; A40-F93 HydrophobicContact CB-CZ 3.52Å
41D97.9Very high97.8Very high12 Ų1243.9 Ų43.96%0.06426%0.264CS..EExtended strand (participates in β ladder)trans-96.1-72.7172.8-173.736.6000110.4E115 V117 H174 S177 I178D41-E115 WeakPolarHBondContact CB-O 3.42Å; D41-E115 PolarHBondContact N-O 2.96Å; D41-V117 HydrophobicContact CB-CG2 3.66Å; D41-H174 IonicContact OD2-CE1 3Å; D41-H174 PolarHBondContact OD2-CE1 3.11Å; D41-H174 IonicContact OD2-NE2 3.23Å; D41-H174 PolarHBondContact OD2-NE2 3.45Å; D41-H174 VanDerWaalsContact OD2-NE2 3.14Å; D41-S177 WeakPolarHBondContact OD1-CA 3.36Å; D41-S177 WeakPolarHBondContact OD1-CB 3.48Å; D41-I178 PolarHBondContact OD1-N 2.72Å; D41-I178 WeakPolarHBondContact OD2-CG1 3.28Å; D41-I178 PolarHBondContact OD2-N 3.31Å
42H98.5Very high97.8Very high4 Ų444.4 Ų44.42%0.01927%0.267CS..EExtended strand (participates in β ladder)trans-143.7160.1-178.566.4-89000112.1S44 F93 I95 E115 H174 I178H42-S44 PolarHBondContact CD2-OG 3.04Å; H42-F93 WeakPolarHBondContact O-CE1 3.48Å; H42-I95 WeakPolarHBondContact CA-O 3.44Å; H42-I95 HydrophobicContact CB-CB 3.79Å; H42-I95 HydrophobicContact CB-CG2 3.67Å; H42-I95 WeakPolarHBondContact CB-O 3.41Å; H42-E115 VanDerWaalsContact CE1-CB 3.48Å; H42-E115 WeakPolarHBondContact CE1-CB 3.3Å; H42-E115 WeakPolarHBondContact CE1-CG 3.49Å; H42-E115 IonicContact CE1-OE1 2.78Å; H42-E115 IonicContact CE1-OE2 2.95Å; H42-E115 PolarHBondContact CE1-OE2 2.93Å; H42-E115 VanDerWaalsContact NE2-CG 3.32Å; H42-E115 WeakPolarHBondContact NE2-CG 3.43Å; H42-E115 IonicContact NE2-OE1 3.76Å; H42-E115 IonicContact NE2-OE2 3.33Å; H42-E115 PolarHBondContact O-N 3.24Å; H42-H174 AromaticContact CE1-CE1 3.89Å; H42-I178 WeakPolarHBondContact ND1-CG1 3.5Å
43I98.7Very high97.9Very high0 Ų042 Ų420%024%0.243CC..EExtended strand (participates in β ladder)trans-112.5144174.2-174.1173.3000109.2L17 F20 V86 V88 F93 I95 V96 E97 W111 I114L17-I43 HydrophobicContact CD1-CD1 4.46Å; F20-I43 HydrophobicContact CD1-CD1 3.96Å; F20-I43 HydrophobicContact CE1-CD1 3.58Å; F20-I43 HydrophobicContact CE1-CG1 3.97Å; I43-V86 HydrophobicContact CD1-CG1 4.26Å; I43-V86 HydrophobicContact CG2-CB 4.42Å; I43-V86 HydrophobicContact CG2-CG2 4.43Å; I43-V88 HydrophobicContact CD1-CG2 4.03Å; I43-F93 HydrophobicContact CB-CB 4.09Å; I43-F93 HydrophobicContact CB-CD1 3.93Å; I43-F93 HydrophobicContact CB-CD2 4.3Å; I43-F93 HydrophobicContact CB-CE1 4.4Å; I43-F93 HydrophobicContact CB-CG 3.85Å; I43-F93 HydrophobicContact CG2-CB 3.7Å; I43-F93 HydrophobicContact CG2-CD1 4.42Å; I43-F93 HydrophobicContact CG2-CG 4.04Å; I43-I95 PolarHBondContact N-O 2.93Å; I43-I95 VanDerWaalsContact N-O 3.12Å; I43-V96 HydrophobicContact CG2-CG2 3.9Å; I43-V96 CarbonylContact O-C 3.44Å; I43-V96 VanDerWaalsContact O-CA 3.3Å; I43-V96 WeakPolarHBondContact O-CA 3.42Å; I43-E97 PolarHBondContact O-N 3.23Å; I43-W111 HydrophobicContact CB-CZ3 4.48Å; I43-W111 HydrophobicContact CD1-CD2 3.93Å; I43-W111 HydrophobicContact CD1-CE3 3.5Å; I43-W111 VanDerWaalsContact CD1-CE3 3.5Å; I43-W111 HydrophobicContact CD1-CZ3 3.87Å; I43-W111 HydrophobicContact CG1-CD2 4.48Å; I43-W111 HydrophobicContact CG1-CE3 3.62Å; I43-W111 HydrophobicContact CG1-CZ3 3.93Å; I43-W111 HydrophobicContact CG2-CE3 4.39Å; I43-W111 HydrophobicContact CG2-CH2 4.47Å; I43-W111 HydrophobicContact CG2-CZ3 3.8Å; I43-I114 HydrophobicContact CB-CG2 4.2Å; I43-I114 HydrophobicContact CD1-CG2 4.38Å; I43-I114 HydrophobicContact CG1-CG2 3.91Å
44S98.6Very high97.9Very high0 Ų045.8 Ų45.80%026%0.26CS..EExtended strand (participates in β ladder)trans-125.9137.7-169.9-56.70000113H42 E97 E112 H113H42-S44 PolarHBondContact CD2-OG 3.04Å; S44-E97 VanDerWaalsContact CB-OE2 3.29Å; S44-E97 WeakPolarHBondContact CB-OE2 3.32Å; S44-E97 VanDerWaalsContact OG-CB 3.32Å; S44-E97 WeakPolarHBondContact OG-CB 3.43Å; S44-E97 PolarHBondContact OG-OE2 2.75Å; S44-E112 PolarHBondContact O-N 2.71Å; S44-H113 WeakPolarHBondContact CB-CE1 2.95Å; S44-H113 WeakPolarHBondContact CB-ND1 3.2Å; S44-H113 WeakPolarHBondContact CB-NE2 3.46Å; S44-H113 PolarHBondContact N-O 3.31Å; S44-H113 PolarHBondContact O-N 3.42Å; S44-H113 PolarHBondContact OG-CD2 2.95Å; S44-H113 PolarHBondContact OG-CE1 2.87Å; S44-H113 PolarHBondContact OG-NE2 3.36Å
45L98.7Very high97.9Very high0 Ų044 Ų440%025%0.246CC..EExtended strand (participates in β ladder)trans-91.1163.2172.8-69.3169.3000111.3I13 W56 F60 V96 E97 L98 P99 G110 W111I13-L45 HydrophobicContact CB-CD2 4.23Å; I13-L45 HydrophobicContact CD1-CD1 4.01Å; I13-L45 HydrophobicContact CD1-CD2 4.45Å; I13-L45 HydrophobicContact CG2-CD1 4.45Å; I13-L45 HydrophobicContact CG2-CD2 3.65Å; L45-W56 HydrophobicContact CB-CE3 4.33Å; L45-W56 HydrophobicContact CB-CZ3 3.91Å; L45-W56 HydrophobicContact CD1-CD2 4.18Å; L45-W56 HydrophobicContact CD1-CE3 3.82Å; L45-W56 HydrophobicContact CD1-CZ3 4.12Å; L45-W56 HydrophobicContact CD2-CZ3 4.48Å; L45-W56 HydrophobicContact CG-CZ3 4.41Å; L45-F60 HydrophobicContact CD1-CE2 3.64Å; L45-F60 HydrophobicContact CD1-CZ 3.68Å; L45-V96 HydrophobicContact CD1-CG1 4.16Å; L45-V96 HydrophobicContact CG-CG1 4.38Å; L45-E97 PolarHBondContact N-O 3.29Å; L45-L98 HydrophobicContact CD1-CD1 4.4Å; L45-P99 WeakPolarHBondContact O-CD 3.31Å; L45-P99 WeakPolarHBondContact O-CG 3.31Å; L45-G110 CarbonylContact C-O 3.54Å; L45-G110 WeakPolarHBondContact CA-O 3.39Å; L45-G110 WeakPolarHBondContact CD2-O 3.45Å; L45-W111 HydrophobicContact CD1-CZ3 4.42Å; L45-W111 HydrophobicContact CD2-CD2 3.67Å; L45-W111 HydrophobicContact CD2-CE3 3.39Å; L45-W111 HydrophobicContact CD2-CG 4.24Å; L45-W111 HydrophobicContact CD2-CH2 4.26Å; L45-W111 HydrophobicContact CD2-CZ2 4.49Å; L45-W111 HydrophobicContact CD2-CZ3 3.71Å; L45-W111 HydrophobicContact CG-CE3 3.86Å; L45-W111 HydrophobicContact CG-CZ3 3.81Å
46R98.3Very high98Very high35 Ų3542.7 Ų42.713%0.13224%0.239CC..EExtended strand (participates in β ladder)trans-133.8141.9160.8-71.7-65.8-173.7-177.7-8.4109.4W56 Y106 E109 G110 E112R46-W56 WeakPolarHBondContact O-CH2 3.47Å; R46-Y106 HydrophobicContact CB-CD1 4.18Å; R46-Y106 HydrophobicContact CB-CD2 4.19Å; R46-Y106 HydrophobicContact CB-CG 3.84Å; R46-Y106 HydrophobicContact CG-CD1 3.8Å; R46-Y106 HydrophobicContact CG-CD2 3.96Å; R46-Y106 HydrophobicContact CG-CE1 3.97Å; R46-Y106 HydrophobicContact CG-CE2 4.14Å; R46-Y106 HydrophobicContact CG-CG 3.8Å; R46-E109 CarbonylContact O-C 3.57Å; R46-E109 VanDerWaalsContact O-CA 3.25Å; R46-E109 WeakPolarHBondContact O-CA 3.46Å; R46-G110 PolarHBondContact N-O 2.91Å; R46-G110 PolarHBondContact O-N 3.5Å; R46-E112 HydrophobicContact CB-CB 4.11Å; R46-E112 HydrophobicContact CB-CG 4.4Å; R46-E112 HydrophobicContact CG-CB 3.59Å; R46-E112 HydrophobicContact CG-CG 3.68Å; R46-E112 WeakPolarHBondContact CG-OE2 3.1Å; R46-E112 IonicContact NE-OE2 2.68Å; R46-E112 PolarHBondContact NE-OE2 2.95Å
47C98.1Very high98.1Very high5 Ų540.3 Ų40.33%0.03422%0.218CC..  trans-134.9162.8167.758.60000109.8T52 W56 P99 E109C47-T52 HydrophobicContact CB-CG2 3.77Å; C47-W56 HydrophobicContact CB-CE3 4.32Å; C47-W56 HydrophobicContact CB-CH2 3.96Å; C47-W56 HydrophobicContact CB-CZ3 3.56Å; C47-P99 PolarHBondContact SG-O 2.88Å; C47-E109 HydrophobicContact CB-CG 4.3Å; C47-E109 WeakPolarHBondContact CB-OE1 3.45Å
48H97.2Very high98.2Very high72 Ų7242.3 Ų42.333%0.33321%0.214SC..SBendtrans-122.1-4.7174.863.2-102.3000112.7P101 Y106 P107 E109H48-P101 VanDerWaalsContact C-CG 3.48Å; H48-Y106 PolarHBondContact ND1-O 3.13Å; H48-P107 PolarHBondContact CE1-O 2.93Å; H48-P107 VanDerWaalsContact CE1-O 3.31Å; H48-E109 IonicContact CD2-OE1 2.71Å; H48-E109 WeakPolarHBondContact CE1-CG 3.5Å; H48-E109 IonicContact CE1-OE1 3.36Å; H48-E109 IonicContact CG-OE1 3.52Å; H48-E109 PolarHBondContact N-OE1 3.29Å; H48-E109 VanDerWaalsContact ND1-CG 3.34Å; H48-E109 WeakPolarHBondContact ND1-CG 3.2Å; H48-E109 IonicContact ND1-OE1 3.69Å; H48-E109 IonicContact NE2-OE1 3.6Å
49Q97.8Very high98.2Very high104 Ų10441.6 Ų41.649%0.48621%0.21SC..  trans-110.6131.6170.7-58.4-62.8-30.900111.4A51 T52 A53 E109Q49-A51 PolarHBondContact O-N 2.82Å; Q49-T52 WeakPolarHBondContact O-CB 3.36Å; Q49-T52 PolarHBondContact O-N 3.12Å; Q49-A53 PolarHBondContact O-N 2.88Å; Q49-E109 PolarHBondContact N-OE1 3.33Å
50N98Very high98.3Very high99 Ų9937.5 Ų37.553%0.52919%0.185SC..Hα-helixtrans-59-38.1173.9-70.4-21.2000111.2T52 A53 E54 P101N50-T52 PolarHBondContact O-N 2.86Å; N50-A53 WeakPolarHBondContact O-CB 3.21Å; N50-A53 PolarHBondContact O-N 2.88Å; N50-A53 VanDerWaalsContact O-N 3.12Å; N50-E54 WeakPolarHBondContact O-CG 3.39Å; N50-E54 PolarHBondContact O-N 3.21Å; N50-P101 VanDerWaalsContact OD1-CD 3.32Å; N50-P101 WeakPolarHBondContact OD1-CD 3.22Å; N50-P101 WeakPolarHBondContact OD1-CG 3.47Å
51A98.5Very high98.4Very high75 Ų7541.2 Ų41.262%0.6220%0.198SC*.Hα-helixtrans-60.5-31.2177.200000113.1Q49 R55Q49-A51 PolarHBondContact O-N 2.82Å; A51-R55 WeakPolarHBondContact O-CB 3.25Å; A51-R55 PolarHBondContact O-N 2.91Å
52T98.7Very high98.4Very high12 Ų1245.3 Ų45.37%0.07422%0.216CC..Hα-helixtrans-70.2-45.3174.1-640000110.7C47 Q49 N50 E54 R55 W56 E109C47-T52 HydrophobicContact CB-CG2 3.77Å; Q49-T52 WeakPolarHBondContact O-CB 3.36Å; Q49-T52 PolarHBondContact O-N 3.12Å; N50-T52 PolarHBondContact O-N 2.86Å; T52-E54 PolarHBondContact O-N 2.89Å; T52-R55 PolarHBondContact O-N 2.91Å; T52-W56 HydrophobicContact CG2-CD2 3.74Å; T52-W56 VanDerWaalsContact CG2-CE2 3.48Å; T52-W56 HydrophobicContact CG2-CE3 3.88Å; T52-W56 HydrophobicContact CG2-CH2 3.6Å; T52-W56 HydrophobicContact CG2-CZ2 3.41Å; T52-W56 VanDerWaalsContact CG2-CZ2 3.41Å; T52-W56 HydrophobicContact CG2-CZ3 3.85Å; T52-W56 PolarHBondContact O-N 2.78Å; T52-E109 WeakPolarHBondContact CB-OE2 3.2Å; T52-E109 HydrophobicContact CG2-CB 4.37Å; T52-E109 WeakPolarHBondContact CG2-OE2 3.39Å; T52-E109 PolarHBondContact OG1-OE2 3.05Å
53A98.7Very high98.4Very high0 Ų045.2 Ų45.20%022%0.216CC..Hα-helixtrans-58.5-46.1174.900000112.1Q49 N50 R55 W56 R57 W100Q49-A53 PolarHBondContact O-N 2.88Å; N50-A53 WeakPolarHBondContact O-CB 3.21Å; N50-A53 PolarHBondContact O-N 2.88Å; N50-A53 VanDerWaalsContact O-N 3.12Å; A53-R55 VanDerWaalsContact C-N 3.33Å; A53-R55 PolarHBondContact O-N 2.84Å; A53-W56 PolarHBondContact O-N 3.36Å; A53-R57 WeakPolarHBondContact O-CB 3.41Å; A53-R57 PolarHBondContact O-N 3.42Å; A53-W100 HydrophobicContact CB-CD2 3.62Å; A53-W100 HydrophobicContact CB-CE3 4.22Å; A53-W100 HydrophobicContact CB-CG 3.84Å; A53-W100 HydrophobicContact CB-CH2 4.45Å; A53-W100 HydrophobicContact CB-CZ2 3.97Å
54E98.7Very high98.4Very high91 Ų9145.5 Ų45.543%0.42522%0.22SC..Hα-helixtrans-62.7-38.8177-64.8-56.6156.800112.6N50 T52 R58 W100N50-E54 WeakPolarHBondContact O-CG 3.39Å; N50-E54 PolarHBondContact O-N 3.21Å; T52-E54 PolarHBondContact O-N 2.89Å; E54-R58 WeakPolarHBondContact O-CG 3.39Å; E54-R58 PolarHBondContact O-N 3.04Å; E54-R58 VanDerWaalsContact O-N 3.12Å; E54-W100 PolarHBondContact OE1-NE1 3.42Å
55R98.8Very high98.3Very high67 Ų6751.6 Ų51.625%0.25325%0.248SC..Hα-helixtrans-63.3-50.2175.1177.1170.454.581.9-3.3110.8E9 D12 A51 T52 A53 R57 R58 G59E9-R55 HydrophobicContact CB-CG 3.8Å; E9-R55 WeakPolarHBondContact CB-O 3.32Å; E9-R55 HydrophobicContact CG-CG 3.88Å; E9-R55 PolarHBondContact O-NH1 3.28Å; D12-R55 IonicContact OD1-CZ 2.95Å; D12-R55 IonicContact OD1-NH1 3.48Å; D12-R55 PolarHBondContact OD1-NH1 3.04Å; D12-R55 IonicContact OD2-CZ 3.84Å; D12-R55 VanDerWaalsContact OD2-CZ 3.31Å; D12-R55 IonicContact OD2-NH1 3.84Å; D12-R55 PolarHBondContact OD2-NH1 3.06Å; D12-R55 IonicContact OD2-NH2 3.32Å; D12-R55 PolarHBondContact OD2-NH2 3.11Å; A51-R55 WeakPolarHBondContact O-CB 3.25Å; A51-R55 PolarHBondContact O-N 2.91Å; T52-R55 PolarHBondContact O-N 2.91Å; A53-R55 VanDerWaalsContact C-N 3.33Å; A53-R55 PolarHBondContact O-N 2.84Å; R55-R57 PolarHBondContact O-N 3Å; R55-R58 PolarHBondContact O-N 2.84Å; R55-G59 PolarHBondContact O-N 3.48Å
56W98.9Very high98.2Very high0 Ų055 Ų550%027%0.266CS..Hα-helixtrans-64.2-38.6178.6-66-25.1000112.7L10 D12 I13 L45 R46 C47 T52 A53 R58 G59 F60 L98 E109L10-W56 HydrophobicContact CD2-CB 4.22Å; L10-W56 HydrophobicContact CD2-CG 4.4Å; D12-W56 PolarHBondContact OD1-NE1 2.85Å; D12-W56 PolarHBondContact OD2-NE1 3.47Å; D12-W56 VanDerWaalsContact OD2-NE1 3.11Å; I13-W56 HydrophobicContact CG2-CD2 4.33Å; I13-W56 VanDerWaalsContact CG2-CE2 3.49Å; I13-W56 HydrophobicContact CG2-CH2 4.2Å; I13-W56 HydrophobicContact CG2-CZ2 3.43Å; I13-W56 VanDerWaalsContact CG2-CZ2 3.43Å; L45-W56 HydrophobicContact CB-CE3 4.33Å; L45-W56 HydrophobicContact CB-CZ3 3.91Å; L45-W56 HydrophobicContact CD1-CD2 4.18Å; L45-W56 HydrophobicContact CD1-CE3 3.82Å; L45-W56 HydrophobicContact CD1-CZ3 4.12Å; L45-W56 HydrophobicContact CD2-CZ3 4.48Å; L45-W56 HydrophobicContact CG-CZ3 4.41Å; R46-W56 WeakPolarHBondContact O-CH2 3.47Å; C47-W56 HydrophobicContact CB-CE3 4.32Å; C47-W56 HydrophobicContact CB-CH2 3.96Å; C47-W56 HydrophobicContact CB-CZ3 3.56Å; T52-W56 HydrophobicContact CG2-CD2 3.74Å; T52-W56 VanDerWaalsContact CG2-CE2 3.48Å; T52-W56 HydrophobicContact CG2-CE3 3.88Å; T52-W56 HydrophobicContact CG2-CH2 3.6Å; T52-W56 HydrophobicContact CG2-CZ2 3.41Å; T52-W56 VanDerWaalsContact CG2-CZ2 3.41Å; T52-W56 HydrophobicContact CG2-CZ3 3.85Å; T52-W56 PolarHBondContact O-N 2.78Å; A53-W56 PolarHBondContact O-N 3.36Å; W56-R58 PolarHBondContact O-N 3.24Å; W56-G59 CarbonylContact O-C 3.39Å; W56-G59 WeakPolarHBondContact O-CA 3.38Å; W56-G59 PolarHBondContact O-N 3.47Å; W56-G59 VanDerWaalsContact O-N 3.08Å; W56-F60 HydrophobicContact CB-CD2 4.32Å; W56-F60 HydrophobicContact CB-CE2 4.06Å; W56-F60 WeakPolarHBondContact O-CD2 3.4Å; W56-F60 PolarHBondContact O-N 3Å; W56-L98 HydrophobicContact CB-CD1 4.17Å; W56-L98 HydrophobicContact CB-CD2 4.04Å; W56-L98 HydrophobicContact CE3-CD1 3.6Å; W56-L98 HydrophobicContact CZ3-CD1 4.37Å; W56-E109 HydrophobicContact CH2-CB 3.89Å; W56-E109 HydrophobicContact CZ2-CB 4.21Å
57R98.8Very high98Very high52 Ų5255.7 Ų55.720%0.19627%0.272CS..Hα-helixtrans-55-52.6172.7171.3165.6-173.1154.513.7111.5A53 R55 G59 F60 E61 E69 F80 L98 W100A53-R57 WeakPolarHBondContact O-CB 3.41Å; A53-R57 PolarHBondContact O-N 3.42Å; R55-R57 PolarHBondContact O-N 3Å; R57-G59 PolarHBondContact O-N 2.88Å; R57-F60 PolarHBondContact O-N 3.14Å; R57-F60 VanDerWaalsContact O-N 3.17Å; R57-E61 HydrophobicContact CG-CG 4.39Å; R57-E61 WeakPolarHBondContact CG-OE1 3.34Å; R57-E61 IonicContact CZ-OE1 2.88Å; R57-E61 IonicContact NE-OE1 2.91Å; R57-E61 PolarHBondContact NE-OE1 3.44Å; R57-E61 IonicContact NH2-OE1 3.21Å; R57-E61 WeakPolarHBondContact O-CG 3.37Å; R57-E61 PolarHBondContact O-N 3.03Å; R57-E69 IonicContact CZ-OE1 2.82Å; R57-E69 IonicContact CZ-OE2 3.14Å; R57-E69 IonicContact NH1-OE1 3.96Å; R57-E69 PolarHBondContact NH1-OE1 3.42Å; R57-E69 IonicContact NH1-OE2 3.79Å; R57-E69 PolarHBondContact NH1-OE2 3.29Å; R57-E69 IonicContact NH2-OE1 3.89Å; R57-E69 IonicContact NH2-OE2 2.97Å; R57-E69 PolarHBondContact NH2-OE2 2.65Å; R57-F80 HydrophobicContact CG-CZ 4.11Å; R57-L98 HydrophobicContact CB-CD2 3.98Å; R57-W100 HydrophobicContact CB-CH2 4.08Å
58R98.5Very high97.7Very high134 Ų13456.3 Ų56.351%0.50628%0.276SS..Hα-helixtrans-58.4-33.4176.4-70.8-176-60.9141.82.9112.5E9 E54 R55 W56 Q62E9-R58 HydrophobicContact CG-CB 4.45Å; E54-R58 WeakPolarHBondContact O-CG 3.39Å; E54-R58 PolarHBondContact O-N 3.04Å; E54-R58 VanDerWaalsContact O-N 3.12Å; R55-R58 PolarHBondContact O-N 2.84Å; W56-R58 PolarHBondContact O-N 3.24Å; R58-Q62 WeakPolarHBondContact O-CG 3.43Å; R58-Q62 PolarHBondContact O-NE2 2.92Å
59G98.6Very high97.6Very high0 Ų056.8 Ų56.80%028%0.278CS..Hα-helixtrans-69.2-48.4174.700000112.8R55 W56 R57 E61 Q62R55-G59 PolarHBondContact O-N 3.48Å; W56-G59 CarbonylContact O-C 3.39Å; W56-G59 WeakPolarHBondContact O-CA 3.38Å; W56-G59 PolarHBondContact O-N 3.47Å; W56-G59 VanDerWaalsContact O-N 3.08Å; R57-G59 PolarHBondContact O-N 2.88Å; G59-E61 PolarHBondContact O-N 3.03Å; G59-Q62 WeakPolarHBondContact O-CB 3.38Å; G59-Q62 PolarHBondContact O-N 2.93Å; G59-Q62 VanDerWaalsContact O-N 3.11Å
60F98.7Very high97.2Very high0 Ų054.6 Ų54.60%027%0.27CS..Hα-helixtrans-66.3-34.8-179.5-71.2-53.9000113.2L10 I13 L45 W56 R57 Q62 C63 G64 F80 L82 V96 L98L10-F60 HydrophobicContact CD1-CD1 3.82Å; L10-F60 HydrophobicContact CD1-CE1 3.87Å; L10-F60 HydrophobicContact CD1-CG 4.48Å; L10-F60 HydrophobicContact CD2-CD1 4.44Å; L10-F60 HydrophobicContact CD2-CD2 4.45Å; L10-F60 HydrophobicContact CD2-CE1 4.32Å; L10-F60 HydrophobicContact CD2-CE2 4.33Å; L10-F60 HydrophobicContact CD2-CZ 4.25Å; I13-F60 HydrophobicContact CD1-CE1 4.16Å; I13-F60 HydrophobicContact CD1-CE2 4.4Å; I13-F60 HydrophobicContact CD1-CZ 3.58Å; L45-F60 HydrophobicContact CD1-CE2 3.64Å; L45-F60 HydrophobicContact CD1-CZ 3.68Å; W56-F60 HydrophobicContact CB-CD2 4.32Å; W56-F60 HydrophobicContact CB-CE2 4.06Å; W56-F60 WeakPolarHBondContact O-CD2 3.4Å; W56-F60 PolarHBondContact O-N 3Å; R57-F60 PolarHBondContact O-N 3.14Å; R57-F60 VanDerWaalsContact O-N 3.17Å; F60-Q62 PolarHBondContact O-N 2.98Å; F60-Q62 VanDerWaalsContact O-N 3.11Å; F60-C63 CarbonylContact O-C 3.58Å; F60-C63 PolarHBondContact O-N 3.01Å; F60-G64 PolarHBondContact O-N 3.29Å; F60-F80 HydrophobicContact CB-CB 4.22Å; F60-F80 HydrophobicContact CB-CD1 3.76Å; F60-F80 HydrophobicContact CB-CD2 3.9Å; F60-F80 HydrophobicContact CB-CE1 4.06Å; F60-F80 HydrophobicContact CB-CE2 4.19Å; F60-F80 HydrophobicContact CB-CG 3.68Å; F60-F80 HydrophobicContact CB-CZ 4.27Å; F60-F80 HydrophobicContact CD2-CD2 4.09Å; F60-F80 HydrophobicContact CD2-CE2 4.42Å; F60-F80 HydrophobicContact CG-CB 4.49Å; F60-F80 HydrophobicContact CG-CD2 4.21Å; F60-F80 HydrophobicContact CG-CG 4.25Å; F60-L82 HydrophobicContact CD1-CD2 3.66Å; F60-L82 HydrophobicContact CE1-CD2 4.19Å; F60-V96 HydrophobicContact CE1-CB 4.34Å; F60-V96 HydrophobicContact CE1-CG1 4.16Å; F60-V96 HydrophobicContact CE1-CG2 4.24Å; F60-V96 HydrophobicContact CE2-CG1 4.06Å; F60-V96 HydrophobicContact CZ-CB 4.29Å; F60-V96 HydrophobicContact CZ-CG1 3.63Å; F60-L98 HydrophobicContact CD2-CD2 4.09Å; F60-L98 HydrophobicContact CE2-CD2 4.38Å
61E98.1Very high96.8Very high104 Ų10455.1 Ų55.149%0.48627%0.271SS..Hα-helixtrans-62.6-14.7173.9-72.1174.1179.700113.1R57 G59 F80R57-E61 HydrophobicContact CG-CG 4.39Å; R57-E61 WeakPolarHBondContact CG-OE1 3.34Å; R57-E61 IonicContact CZ-OE1 2.88Å; R57-E61 IonicContact NE-OE1 2.91Å; R57-E61 PolarHBondContact NE-OE1 3.44Å; R57-E61 IonicContact NH2-OE1 3.21Å; R57-E61 WeakPolarHBondContact O-CG 3.37Å; R57-E61 PolarHBondContact O-N 3.03Å; G59-E61 PolarHBondContact O-N 3.03Å; E61-F80 HydrophobicContact CG-CE1 3.83Å; E61-F80 HydrophobicContact CG-CZ 4.29Å
62Q98.3Very high96.1Very high97 Ų9754.2 Ų54.245%0.45326%0.255SS..Hα-helixtrans-89.2-20.9174.2-65172.567.900113.5I7 E9 R58 G59 F60I7-Q62 HydrophobicContact CD1-CB 3.83Å; E9-Q62 PolarHBondContact OE2-NE2 3.12Å; R58-Q62 WeakPolarHBondContact O-CG 3.43Å; R58-Q62 PolarHBondContact O-NE2 2.92Å; G59-Q62 WeakPolarHBondContact O-CB 3.38Å; G59-Q62 PolarHBondContact O-N 2.93Å; G59-Q62 VanDerWaalsContact O-N 3.11Å; F60-Q62 PolarHBondContact O-N 2.98Å; F60-Q62 VanDerWaalsContact O-N 3.11Å
63C98.2Very high95.6Very high2 Ų261.1 Ų61.11%0.01429%0.292CS..Hα-helixtrans-127.96.4-172.365.60000114.2A2 W4 I7 F60 H83A2-C63 VanDerWaalsContact O-CB 3.26Å; A2-C63 WeakPolarHBondContact O-CB 3.36Å; W4-C63 HydrophobicContact CB-CB 4.31Å; I7-C63 HydrophobicContact CD1-CB 4.41Å; I7-C63 HydrophobicContact CG1-CB 4.12Å; F60-C63 CarbonylContact O-C 3.58Å; F60-C63 PolarHBondContact O-N 3.01Å; C63-H83 PolarHBondContact O-N 3.42Å; C63-H83 PolarHBondContact O-ND1 3.47Å
64G97.8Very high95.1Very high7 Ų764.6 Ų64.67%0.07233%0.327CS..EExtended strand (participates in β ladder)trans-164.4-171.8177.300000113.1F60 K81F60-G64 PolarHBondContact O-N 3.29Å; G64-K81 CarbonylContact C-O 3.58Å; G64-K81 WeakPolarHBondContact CA-O 3.18Å
65E97.4Very high94.9Very high128 Ų12861.7 Ų61.760%0.59831%0.312SS*.EExtended strand (participates in β ladder)trans-123143.9-178.4-60.9-179.4150.200110.1L67 F80 K81E65-L67 PolarHBondContact O-N 2.94Å; E65-F80 CarbonylContact O-C 3.59Å; E65-F80 WeakPolarHBondContact O-CA 3.23Å; E65-K81 PolarHBondContact N-O 3.16Å; E65-K81 PolarHBondContact O-N 3.01Å
66L96.7Very high94.7Very high72 Ų7259.7 Ų59.738%0.37731%0.308SS..EExtended strand (participates in β ladder)trans-73.2115.6174-176.968.4000109.4S68 E69 C78 F80L66-S68 WeakPolarHBondContact CD1-O 3.37Å; L66-E69 HydrophobicContact CD1-CB 4.4Å; L66-E69 HydrophobicContact CD2-CB 4.15Å; L66-C78 HydrophobicContact CD1-CB 3.76Å; L66-F80 HydrophobicContact CB-CD1 4.4Å; L66-F80 HydrophobicContact CB-CE1 4.07Å; L66-F80 HydrophobicContact CD1-CD1 4.41Å; L66-F80 HydrophobicContact CD1-CE1 3.99Å; L66-F80 HydrophobicContact CD1-CE2 4.21Å; L66-F80 HydrophobicContact CD1-CZ 3.87Å
67L93.7Very high94.6Very high49 Ų4960.4 Ų60.426%0.25731%0.312SS..EExtended strand (participates in β ladder)trans-78.6-45.5173-70.6-179.3000111.6E65 L79 K81 I95 I178E65-L67 PolarHBondContact O-N 2.94Å; L67-L79 HydrophobicContact CB-CB 4.4Å; L67-L79 WeakPolarHBondContact CB-O 3.44Å; L67-L79 PolarHBondContact N-O 3.12Å; L67-K81 HydrophobicContact CD1-CB 3.83Å; L67-K81 HydrophobicContact CD1-CD 4.41Å; L67-K81 HydrophobicContact CD2-CB 3.86Å; L67-K81 HydrophobicContact CD2-CD 4.05Å; L67-K81 HydrophobicContact CG-CB 3.67Å; L67-I95 HydrophobicContact CD1-CD1 3.94Å; L67-I95 HydrophobicContact CD1-CG1 3.89Å; L67-I95 HydrophobicContact CD1-CG2 4.49Å; L67-I178 HydrophobicContact CD1-CG2 4.22Å
68S92.2Very high94.5Very high17 Ų1758 Ų5812%0.11930%0.302CS..EExtended strand (participates in β ladder)trans-158.4150.2-179.4630000111.2L66 C78 L79L66-S68 WeakPolarHBondContact CD1-O 3.37Å; S68-C78 WeakPolarHBondContact O-CA 3.22Å; S68-L79 PolarHBondContact O-N 3.36Å; S68-L79 WeakPolarHBondContact OG-CD1 3.33Å
69E93.9Very high94.5Very high82 Ų8252.3 Ų52.338%0.38328%0.282SS..EExtended strand (participates in β ladder)trans-131.2110170.1176.5169.1-169.500108.1R57 L66 P76 I77R57-E69 IonicContact CZ-OE1 2.82Å; R57-E69 IonicContact CZ-OE2 3.14Å; R57-E69 IonicContact NH1-OE1 3.96Å; R57-E69 PolarHBondContact NH1-OE1 3.42Å; R57-E69 IonicContact NH1-OE2 3.79Å; R57-E69 PolarHBondContact NH1-OE2 3.29Å; R57-E69 IonicContact NH2-OE1 3.89Å; R57-E69 IonicContact NH2-OE2 2.97Å; R57-E69 PolarHBondContact NH2-OE2 2.65Å; L66-E69 HydrophobicContact CD1-CB 4.4Å; L66-E69 HydrophobicContact CD2-CB 4.15Å; E69-P76 HydrophobicContact CG-CB 4.37Å; E69-I77 WeakPolarHBondContact CA-O 3.37Å
70N89.5Confident94.4Very high59 Ų5952.3 Ų52.332%0.31628%0.282SS..EExtended strand (participates in β ladder)trans-117.3142.6-175.3-75.6-36.8000111.2I72 P76 I77N70-I72 HydrophobicContact CB-CD1 4.22Å; N70-I72 HydrophobicContact CB-CG1 4.29Å; N70-I72 PolarHBondContact O-N 2.76Å; N70-P76 CarbonylContact O-C 3.58Å; N70-P76 WeakPolarHBondContact O-CA 3.45Å; N70-I77 PolarHBondContact N-O 2.97Å; N70-I77 PolarHBondContact O-N 3.07Å
71M90Very high94.4Very high109 Ų10956 Ų5654%0.53730%0.298SS..EExtended strand (participates in β ladder)trans-86.4107.4175.3-167.159.752.800109.8R75 P76M71-R75 WeakPolarHBondContact SD-CA 3.43Å; M71-R75 PolarHBondContact SD-N 2.86Å; M71-P76 HydrophobicContact CE-CB 4.19Å
72I85Confident94.4Very high57 Ų5751.4 Ų51.429%0.29228%0.277SS..EExtended strand (participates in β ladder)trans-120114.6-176.4-54.9-62.8000109.3N70 G74 R75 I77N70-I72 HydrophobicContact CB-CD1 4.22Å; N70-I72 HydrophobicContact CB-CG1 4.29Å; N70-I72 PolarHBondContact O-N 2.76Å; I72-G74 VanDerWaalsContact C-N 3.31Å; I72-G74 PolarHBondContact O-N 3.26Å; I72-R75 PolarHBondContact N-O 3.31Å; I72-R75 WeakPolarHBondContact O-CG 3.39Å; I72-R75 PolarHBondContact O-N 3.06Å; I72-I77 HydrophobicContact CB-CD1 3.7Å; I72-I77 HydrophobicContact CB-CG1 4.13Å; I72-I77 HydrophobicContact CG1-CD1 3.9Å; I72-I77 HydrophobicContact CG1-CG1 4.23Å; I72-I77 HydrophobicContact CG2-CD1 4.1Å
73N86.2Confident94.3Very high157 Ų15750.4 Ų50.484%0.8427%0.272SS*.THydrogen-bonded Turntrans54.543.9-175.6-59.2-38.8000112.9R75N73-R75 VanDerWaalsContact C-N 3.33Å; N73-R75 PolarHBondContact O-N 3.3Å
74G89.8Confident94.3Very high72 Ų7254.6 Ų54.674%0.74229%0.291SS*.THydrogen-bonded Turntrans76.413.2174.100000115.7I72I72-G74 VanDerWaalsContact C-N 3.31Å; I72-G74 PolarHBondContact O-N 3.26Å
75R93.7Very high94.3Very high31 Ų3156.1 Ų56.112%0.11730%0.3CS..EExtended strand (participates in β ladder)trans-135.6148.6174.561.7-176.6-175.681.911.4111.3M71 I72 N73 W100 P101M71-R75 WeakPolarHBondContact SD-CA 3.43Å; M71-R75 PolarHBondContact SD-N 2.86Å; I72-R75 PolarHBondContact N-O 3.31Å; I72-R75 WeakPolarHBondContact O-CG 3.39Å; I72-R75 PolarHBondContact O-N 3.06Å; N73-R75 VanDerWaalsContact C-N 3.33Å; N73-R75 PolarHBondContact O-N 3.3Å; R75-W100 HydrophobicContact CB-CB 4.22Å; R75-W100 VanDerWaalsContact CD-O 3.29Å; R75-W100 WeakPolarHBondContact CD-O 3.45Å; R75-W100 PolarHBondContact NH1-O 3.38Å; R75-P101 WeakPolarHBondContact CD-O 3.43Å
76P95.6Very high94.4Very high24 Ų2450 Ų5016%0.15627%0.271CS..EExtended strand (participates in β ladder)trans-70.8144.617526.9-31.1000111.4E69 N70 M71 W100E69-P76 HydrophobicContact CG-CB 4.37Å; N70-P76 CarbonylContact O-C 3.58Å; N70-P76 WeakPolarHBondContact O-CA 3.45Å; M71-P76 HydrophobicContact CE-CB 4.19Å; P76-W100 HydrophobicContact CB-CD2 4.39Å; P76-W100 HydrophobicContact CB-CE3 4.12Å; P76-W100 HydrophobicContact CG-CB 4Å; P76-W100 HydrophobicContact CG-CD2 3.53Å; P76-W100 HydrophobicContact CG-CE3 3.76Å; P76-W100 HydrophobicContact CG-CG 3.62Å; P76-W100 HydrophobicContact CG-CZ3 4.49Å; P76-W100 WeakPolarHBondContact O-CB 3.44Å; P76-W100 PolarHBondContact O-N 3.15Å
77I96.1Very high94.4Very high16 Ų1650.5 Ų50.58%0.08227%0.272CS..EExtended strand (participates in β ladder)trans-127.2119.2165.5-56.3-172.4000106.7E69 N70 I72 E97 P99E69-I77 WeakPolarHBondContact CA-O 3.37Å; N70-I77 PolarHBondContact N-O 2.97Å; N70-I77 PolarHBondContact O-N 3.07Å; I72-I77 HydrophobicContact CB-CD1 3.7Å; I72-I77 HydrophobicContact CB-CG1 4.13Å; I72-I77 HydrophobicContact CG1-CD1 3.9Å; I72-I77 HydrophobicContact CG1-CG1 4.23Å; I72-I77 HydrophobicContact CG2-CD1 4.1Å; I77-E97 HydrophobicContact CG2-CG 3.56Å; I77-E97 WeakPolarHBondContact CG2-OE1 3.32Å; I77-P99 HydrophobicContact CD1-CB 4.34Å; I77-P99 HydrophobicContact CG1-CB 4.16Å; I77-P99 HydrophobicContact CG2-CB 4.34Å
78C97Very high94.6Very high0 Ų048.2 Ų48.20%026%0.26CS..EExtended strand (participates in β ladder)trans-97.9143.7176.1-65.20000110.2L66 S68 F80 L98 W100L66-C78 HydrophobicContact CD1-CB 3.76Å; S68-C78 WeakPolarHBondContact O-CA 3.22Å; C78-F80 HydrophobicContact CB-CD2 4.01Å; C78-F80 HydrophobicContact CB-CE2 3.45Å; C78-F80 VanDerWaalsContact CB-CE2 3.45Å; C78-F80 HydrophobicContact CB-CZ 4.18Å; C78-L98 HydrophobicContact CB-CB 4.32Å; C78-L98 PolarHBondContact N-O 3.15Å; C78-L98 PolarHBondContact O-N 2.98Å; C78-W100 HydrophobicContact CB-CZ3 4.29Å; C78-W100 VanDerWaalsContact SG-CZ3 3.54Å
79L97.1Very high94.8Very high16 Ų1650.3 Ų50.38%0.08428%0.278CS..EExtended strand (participates in β ladder)trans-114.9119.6167.4-75.2159.1000108.2L67 S68 I95 V96 E97 I178L67-L79 HydrophobicContact CB-CB 4.4Å; L67-L79 WeakPolarHBondContact CB-O 3.44Å; L67-L79 PolarHBondContact N-O 3.12Å; S68-L79 PolarHBondContact O-N 3.36Å; S68-L79 WeakPolarHBondContact OG-CD1 3.33Å; L79-I95 HydrophobicContact CB-CG2 4.44Å; L79-I95 HydrophobicContact CD2-CG2 3.75Å; L79-V96 WeakPolarHBondContact CA-O 3.5Å; L79-E97 HydrophobicContact CD2-CB 3.81Å; L79-E97 HydrophobicContact CD2-CG 4.02Å; L79-I178 HydrophobicContact CD1-CD1 3.64Å; L79-I178 HydrophobicContact CD1-CG1 4.11Å; L79-I178 HydrophobicContact CD1-CG2 3.79Å; L79-I178 HydrophobicContact CD2-CD1 4.29Å; L79-I178 HydrophobicContact CD2-CG1 4.14Å; L79-I178 HydrophobicContact CD2-CG2 4.49Å
80F98.1Very high94.8Very high0 Ų050.3 Ų50.30%028%0.278CS..EExtended strand (participates in β ladder)trans-107.3131.3178.9-74-84.9000110.4R57 F60 E61 E65 L66 C78 L82 I95 V96 L98R57-F80 HydrophobicContact CG-CZ 4.11Å; F60-F80 HydrophobicContact CB-CB 4.22Å; F60-F80 HydrophobicContact CB-CD1 3.76Å; F60-F80 HydrophobicContact CB-CD2 3.9Å; F60-F80 HydrophobicContact CB-CE1 4.06Å; F60-F80 HydrophobicContact CB-CE2 4.19Å; F60-F80 HydrophobicContact CB-CG 3.68Å; F60-F80 HydrophobicContact CB-CZ 4.27Å; F60-F80 HydrophobicContact CD2-CD2 4.09Å; F60-F80 HydrophobicContact CD2-CE2 4.42Å; F60-F80 HydrophobicContact CG-CB 4.49Å; F60-F80 HydrophobicContact CG-CD2 4.21Å; F60-F80 HydrophobicContact CG-CG 4.25Å; E61-F80 HydrophobicContact CG-CE1 3.83Å; E61-F80 HydrophobicContact CG-CZ 4.29Å; E65-F80 CarbonylContact O-C 3.59Å; E65-F80 WeakPolarHBondContact O-CA 3.23Å; L66-F80 HydrophobicContact CB-CD1 4.4Å; L66-F80 HydrophobicContact CB-CE1 4.07Å; L66-F80 HydrophobicContact CD1-CD1 4.41Å; L66-F80 HydrophobicContact CD1-CE1 3.99Å; L66-F80 HydrophobicContact CD1-CE2 4.21Å; L66-F80 HydrophobicContact CD1-CZ 3.87Å; C78-F80 HydrophobicContact CB-CD2 4.01Å; C78-F80 HydrophobicContact CB-CE2 3.45Å; C78-F80 VanDerWaalsContact CB-CE2 3.45Å; C78-F80 HydrophobicContact CB-CZ 4.18Å; F80-L82 HydrophobicContact CB-CD2 4.38Å; F80-I95 CarbonylContact O-C 3.53Å; F80-I95 VanDerWaalsContact O-CA 3.28Å; F80-I95 WeakPolarHBondContact O-CA 3.41Å; F80-V96 PolarHBondContact N-O 3.42Å; F80-V96 PolarHBondContact O-N 3.27Å; F80-L98 HydrophobicContact CD2-CB 4.4Å; F80-L98 HydrophobicContact CE2-CB 4.37Å; F80-L98 HydrophobicContact CE2-CD2 4.09Å
81K98Very high95.2Very high77 Ų7748.2 Ų48.234%0.33527%0.265SS..EExtended strand (participates in β ladder)trans-93.7112167.5-173.2163.9-172.5148.50109.4G64 E65 L67 S94 E179G64-K81 CarbonylContact C-O 3.58Å; G64-K81 WeakPolarHBondContact CA-O 3.18Å; E65-K81 PolarHBondContact N-O 3.16Å; E65-K81 PolarHBondContact O-N 3.01Å; L67-K81 HydrophobicContact CD1-CB 3.83Å; L67-K81 HydrophobicContact CD1-CD 4.41Å; L67-K81 HydrophobicContact CD2-CB 3.86Å; L67-K81 HydrophobicContact CD2-CD 4.05Å; L67-K81 HydrophobicContact CG-CB 3.67Å; K81-S94 CarbonylContact C-O 3.58Å; K81-S94 WeakPolarHBondContact CA-O 3.47Å; K81-E179 IonicContact NZ-OE1 3.94Å; K81-E179 PolarHBondContact NZ-OE1 3.36Å
82L98.1Very high95.6Very high8 Ų849.1 Ų49.14%0.04227%0.268CS..EExtended strand (participates in β ladder)trans-77.5147.6179.6-51.9-172.2000110.9W4 F60 F80 E84 V86 S94 V96W4-L82 HydrophobicContact CB-CD1 4.33Å; W4-L82 HydrophobicContact CG-CD1 4.29Å; F60-L82 HydrophobicContact CD1-CD2 3.66Å; F60-L82 HydrophobicContact CE1-CD2 4.19Å; F80-L82 HydrophobicContact CB-CD2 4.38Å; L82-E84 VanDerWaalsContact C-N 3.31Å; L82-E84 VanDerWaalsContact CB-O 3.26Å; L82-E84 WeakPolarHBondContact CB-O 3.45Å; L82-V86 HydrophobicContact CD1-CG2 3.8Å; L82-S94 PolarHBondContact N-O 2.97Å; L82-V96 HydrophobicContact CD1-CG2 3.73Å; L82-V96 HydrophobicContact CD2-CG2 4.43Å; L82-V96 HydrophobicContact CG-CG2 4.07Å
83H97.2Very high96.3Very high76 Ų7646.4 Ų46.435%0.35226%0.255SS..EExtended strand (participates in β ladder)trans-70.1-31.3172.6-55.7127.9000112.2M1 C63M1-H83 HydrophobicContact CB-CB 4.34Å; M1-H83 HydrophobicContact SD-CB 3.77Å; M1-H83 PolarHBondContact SD-CD2 2.69Å; M1-H83 PolarHBondContact SD-ND1 3.46Å; C63-H83 PolarHBondContact O-N 3.42Å; C63-H83 PolarHBondContact O-ND1 3.47Å
84E97.6Very high96.8Very high89 Ų8941.2 Ų41.242%0.41623%0.23SC..EExtended strand (participates in β ladder)trans-128.6133.8173.8-67-175.3-179.500109.4N3 L82N3-E84 WeakPolarHBondContact CB-OE2 3.46Å; N3-E84 PolarHBondContact ND2-OE2 2.92Å; L82-E84 VanDerWaalsContact C-N 3.31Å; L82-E84 VanDerWaalsContact CB-O 3.26Å; L82-E84 WeakPolarHBondContact CB-O 3.45Å
85P98Very high97.2Very high39 Ų3937.9 Ų37.925%0.25320%0.195SC..EExtended strand (participates in β ladder)trans-74.5161.6-168.230-36.2000113.7W4 Q92 F93W4-P85 PolarHBondContact NE1-O 2.89Å; P85-Q92 HydrophobicContact CB-CB 3.85Å; P85-Q92 HydrophobicContact CB-CG 4.46Å; P85-Q92 HydrophobicContact CG-CB 3.85Å; P85-Q92 HydrophobicContact CG-CG 4.01Å; P85-F93 CarbonylContact C-O 3.47Å; P85-F93 VanDerWaalsContact CA-O 3.32Å; P85-F93 WeakPolarHBondContact CA-O 3.32Å; P85-F93 WeakPolarHBondContact CB-O 3.38Å
86V98.6Very high97.5Very high0 Ų036.4 Ų36.40%019%0.19CC..EExtended strand (participates in β ladder)trans-80.4116.3161.9-174.90000108.3W4 L17 I43 L82 V88 F93 V96 W111W4-V86 HydrophobicContact CD2-CG2 4.34Å; W4-V86 HydrophobicContact CH2-CG1 4.44Å; W4-V86 HydrophobicContact CZ2-CB 4.39Å; W4-V86 HydrophobicContact CZ2-CG1 3.89Å; W4-V86 HydrophobicContact CZ2-CG2 4.16Å; L17-V86 HydrophobicContact CD1-CG1 3.65Å; L17-V86 HydrophobicContact CD2-CG1 3.8Å; L17-V86 HydrophobicContact CG-CG1 4.41Å; I43-V86 HydrophobicContact CD1-CG1 4.26Å; I43-V86 HydrophobicContact CG2-CB 4.42Å; I43-V86 HydrophobicContact CG2-CG2 4.43Å; L82-V86 HydrophobicContact CD1-CG2 3.8Å; V86-V88 HydrophobicContact CG1-CG2 4.18Å; V86-F93 HydrophobicContact CB-CB 4.3Å; V86-F93 PolarHBondContact N-O 3.14Å; V86-F93 PolarHBondContact O-N 3.32Å; V86-V96 HydrophobicContact CG2-CG2 4.1Å; V86-W111 HydrophobicContact CG1-CH2 4.32Å; V86-W111 HydrophobicContact CG1-CZ2 4.25Å; V86-W111 HydrophobicContact CG2-CH2 3.92Å; V86-W111 HydrophobicContact CG2-CZ2 4.41Å
87Q98.1Very high97.6Very high82 Ų8236.5 Ų36.538%0.38319%0.188SC..EExtended strand (participates in β ladder)trans-83.7121.8178.1-172.571.140.800110.4A89 W91Q87-A89 PolarHBondContact NE2-O 3.25Å; Q87-W91 PolarHBondContact NE2-O 3.39Å; Q87-W91 VanDerWaalsContact NE2-O 3.1Å
88V97.9Very high97.7Very high2 Ų235.7 Ų35.71%0.01218%0.184CC..EExtended strand (participates in β ladder)trans-134.1114174.2-179.70000108.8L17 T21 L24 I43 V86 H90 W91 F93L17-V88 HydrophobicContact CD1-CG2 3.93Å; T21-V88 HydrophobicContact CG2-CG1 4.39Å; L24-V88 HydrophobicContact CD1-CG1 3.74Å; I43-V88 HydrophobicContact CD1-CG2 4.03Å; V86-V88 HydrophobicContact CG1-CG2 4.18Å; V88-H90 PolarHBondContact O-N 3.25Å; V88-H90 VanDerWaalsContact O-N 3.16Å; V88-W91 PolarHBondContact N-O 2.83Å; V88-W91 WeakPolarHBondContact O-CB 3.46Å; V88-W91 PolarHBondContact O-N 3.26Å; V88-F93 HydrophobicContact CB-CD2 4.13Å; V88-F93 HydrophobicContact CB-CE2 3.9Å; V88-F93 HydrophobicContact CG2-CD2 4.05Å; V88-F93 HydrophobicContact CG2-CE2 4.17Å
89A94.6Very high97.8Very high60 Ų6035.8 Ų35.850%0.49619%0.185SC..THydrogen-bonded Turntrans50.6-118.9-168.500000111I35 Q87I35-A89 HydrophobicContact CD1-CB 4.32Å; Q87-A89 PolarHBondContact NE2-O 3.25Å
90H95.7Very high97.8Very high82 Ų8235.7 Ų35.738%0.3818%0.183SC..THydrogen-bonded Turntrans-91.4-10.3177.168.1-77.1000113.4I35 V88I35-H90 PolarHBondContact O-CE1 3.19Å; I35-H90 VanDerWaalsContact O-CE1 3.29Å; I35-H90 PolarHBondContact O-NE2 3.48Å; V88-H90 PolarHBondContact O-N 3.25Å; V88-H90 VanDerWaalsContact O-N 3.16Å
91W98Very high97.8Very high15 Ų1537 Ų376%0.05719%0.192CC..EExtended strand (participates in β ladder)trans-81.2148.4-179-64.9-51.1000112.7I35 L38 A40 Q87 V88 F93 I114 I116I35-W91 HydrophobicContact CB-CH2 3.58Å; I35-W91 HydrophobicContact CB-CZ2 3.66Å; I35-W91 HydrophobicContact CB-CZ3 4.49Å; I35-W91 HydrophobicContact CD1-CH2 4.33Å; I35-W91 HydrophobicContact CD1-CZ3 4.46Å; I35-W91 HydrophobicContact CG2-CH2 3.66Å; I35-W91 HydrophobicContact CG2-CZ2 4.18Å; L38-W91 HydrophobicContact CB-CZ2 4.09Å; L38-W91 PolarHBondContact O-NE1 2.68Å; A40-W91 HydrophobicContact CB-CB 3.82Å; A40-W91 VanDerWaalsContact CB-CD1 3.49Å; A40-W91 HydrophobicContact CB-CD2 4.12Å; A40-W91 HydrophobicContact CB-CG 3.55Å; Q87-W91 PolarHBondContact NE2-O 3.39Å; Q87-W91 VanDerWaalsContact NE2-O 3.1Å; V88-W91 PolarHBondContact N-O 2.83Å; V88-W91 WeakPolarHBondContact O-CB 3.46Å; V88-W91 PolarHBondContact O-N 3.26Å; W91-F93 HydrophobicContact CB-CD2 4.06Å; W91-F93 HydrophobicContact CB-CE2 3.6Å; W91-F93 HydrophobicContact CB-CZ 4.16Å; W91-F93 HydrophobicContact CD2-CE2 4.28Å; W91-F93 HydrophobicContact CD2-CZ 4.24Å; W91-F93 AromaticContact CE3-CE2 3.96Å; W91-F93 HydrophobicContact CE3-CE2 3.96Å; W91-F93 HydrophobicContact CE3-CZ 4.01Å; W91-F93 HydrophobicContact CG-CE2 4.21Å; W91-F93 HydrophobicContact CG-CZ 4.36Å; W91-I114 HydrophobicContact CE3-CD1 4.18Å; W91-I114 HydrophobicContact CH2-CD1 3.83Å; W91-I114 HydrophobicContact CZ3-CD1 3.45Å; W91-I114 VanDerWaalsContact CZ3-CD1 3.45Å; W91-I116 HydrophobicContact CH2-CD1 4.12Å; W91-I116 HydrophobicContact CZ2-CD1 3.83Å
92Q98Very high97.6Very high128 Ų12834.9 Ų34.960%0.59819%0.191SC*.EExtended strand (participates in β ladder)trans-12091.8174.1-75.9177.119.600109P85 S94P85-Q92 HydrophobicContact CB-CB 3.85Å; P85-Q92 HydrophobicContact CB-CG 4.46Å; P85-Q92 HydrophobicContact CG-CB 3.85Å; P85-Q92 HydrophobicContact CG-CG 4.01Å; Q92-S94 PolarHBondContact O-N 2.95Å
93F98.4Very high97.3Very high1 Ų143.9 Ų43.90%0.00423%0.233CC..EExtended strand (participates in β ladder)trans-77.9104.9179.7-69.1-84.8000110A40 H42 I43 P85 V86 V88 W91 I114A40-F93 HydrophobicContact CB-CD1 3.89Å; A40-F93 HydrophobicContact CB-CE1 3.36Å; A40-F93 HydrophobicContact CB-CE2 4.2Å; A40-F93 HydrophobicContact CB-CZ 3.52Å; H42-F93 WeakPolarHBondContact O-CE1 3.48Å; I43-F93 HydrophobicContact CB-CB 4.09Å; I43-F93 HydrophobicContact CB-CD1 3.93Å; I43-F93 HydrophobicContact CB-CD2 4.3Å; I43-F93 HydrophobicContact CB-CE1 4.4Å; I43-F93 HydrophobicContact CB-CG 3.85Å; I43-F93 HydrophobicContact CG2-CB 3.7Å; I43-F93 HydrophobicContact CG2-CD1 4.42Å; I43-F93 HydrophobicContact CG2-CG 4.04Å; P85-F93 CarbonylContact C-O 3.47Å; P85-F93 VanDerWaalsContact CA-O 3.32Å; P85-F93 WeakPolarHBondContact CA-O 3.32Å; P85-F93 WeakPolarHBondContact CB-O 3.38Å; V86-F93 HydrophobicContact CB-CB 4.3Å; V86-F93 PolarHBondContact N-O 3.14Å; V86-F93 PolarHBondContact O-N 3.32Å; V88-F93 HydrophobicContact CB-CD2 4.13Å; V88-F93 HydrophobicContact CB-CE2 3.9Å; V88-F93 HydrophobicContact CG2-CD2 4.05Å; V88-F93 HydrophobicContact CG2-CE2 4.17Å; W91-F93 HydrophobicContact CB-CD2 4.06Å; W91-F93 HydrophobicContact CB-CE2 3.6Å; W91-F93 HydrophobicContact CB-CZ 4.16Å; W91-F93 HydrophobicContact CD2-CE2 4.28Å; W91-F93 HydrophobicContact CD2-CZ 4.24Å; W91-F93 AromaticContact CE3-CE2 3.96Å; W91-F93 HydrophobicContact CE3-CE2 3.96Å; W91-F93 HydrophobicContact CE3-CZ 4.01Å; W91-F93 HydrophobicContact CG-CE2 4.21Å; W91-F93 HydrophobicContact CG-CZ 4.36Å; F93-I114 HydrophobicContact CE1-CB 4.09Å; F93-I114 HydrophobicContact CE1-CG2 3.99Å; F93-I114 HydrophobicContact CE2-CG2 4.02Å; F93-I114 HydrophobicContact CZ-CB 3.85Å; F93-I114 HydrophobicContact CZ-CD1 4.26Å; F93-I114 HydrophobicContact CZ-CG2 3.51Å
94S97.7Very high97.1Very high47 Ų4746 Ų4633%0.32924%0.241SC..EExtended strand (participates in β ladder)trans-84.2-17.1175.9-59.40000112.4K81 L82 Q92K81-S94 CarbonylContact C-O 3.58Å; K81-S94 WeakPolarHBondContact CA-O 3.47Å; L82-S94 PolarHBondContact N-O 2.97Å; Q92-S94 PolarHBondContact O-N 2.95Å
95I98.4Very high96.9Very high2 Ų252 Ų521%0.0126%0.26CS..EExtended strand (participates in β ladder)trans-111.8132.3179.4-63.3163.4000110.4H42 I43 L67 L79 F80 I178 E179H42-I95 WeakPolarHBondContact CA-O 3.44Å; H42-I95 HydrophobicContact CB-CB 3.79Å; H42-I95 HydrophobicContact CB-CG2 3.67Å; H42-I95 WeakPolarHBondContact CB-O 3.41Å; I43-I95 PolarHBondContact N-O 2.93Å; I43-I95 VanDerWaalsContact N-O 3.12Å; L67-I95 HydrophobicContact CD1-CD1 3.94Å; L67-I95 HydrophobicContact CD1-CG1 3.89Å; L67-I95 HydrophobicContact CD1-CG2 4.49Å; L79-I95 HydrophobicContact CB-CG2 4.44Å; L79-I95 HydrophobicContact CD2-CG2 3.75Å; F80-I95 CarbonylContact O-C 3.53Å; F80-I95 VanDerWaalsContact O-CA 3.28Å; F80-I95 WeakPolarHBondContact O-CA 3.41Å; I95-I178 HydrophobicContact CD1-CB 3.99Å; I95-I178 HydrophobicContact CD1-CG2 4.05Å; I95-I178 HydrophobicContact CG2-CG2 4.41Å; I95-E179 HydrophobicContact CD1-CG 4.32Å; I95-E179 WeakPolarHBondContact CD1-OE2 3.44Å
96V98.7Very high96.7Very high0 Ų052 Ų520%026%0.255CS..EExtended strand (participates in β ladder)trans-116.8126.9173.3-178.60000110.4I43 L45 F60 L79 F80 L82 V86 W111I43-V96 HydrophobicContact CG2-CG2 3.9Å; I43-V96 CarbonylContact O-C 3.44Å; I43-V96 VanDerWaalsContact O-CA 3.3Å; I43-V96 WeakPolarHBondContact O-CA 3.42Å; L45-V96 HydrophobicContact CD1-CG1 4.16Å; L45-V96 HydrophobicContact CG-CG1 4.38Å; F60-V96 HydrophobicContact CE1-CB 4.34Å; F60-V96 HydrophobicContact CE1-CG1 4.16Å; F60-V96 HydrophobicContact CE1-CG2 4.24Å; F60-V96 HydrophobicContact CE2-CG1 4.06Å; F60-V96 HydrophobicContact CZ-CB 4.29Å; F60-V96 HydrophobicContact CZ-CG1 3.63Å; L79-V96 WeakPolarHBondContact CA-O 3.5Å; F80-V96 PolarHBondContact N-O 3.42Å; F80-V96 PolarHBondContact O-N 3.27Å; L82-V96 HydrophobicContact CD1-CG2 3.73Å; L82-V96 HydrophobicContact CD2-CG2 4.43Å; L82-V96 HydrophobicContact CG-CG2 4.07Å; V86-V96 HydrophobicContact CG2-CG2 4.1Å; V96-W111 HydrophobicContact CG1-CH2 4.45Å; V96-W111 HydrophobicContact CG1-CZ3 4.03Å; V96-W111 HydrophobicContact CG2-CH2 4.44Å; V96-W111 HydrophobicContact CG2-CZ3 4.47Å
97E98.4Very high96.6Very high26 Ų2657.9 Ų57.912%0.12129%0.294CS..EExtended strand (participates in β ladder)trans-86.8122.5169.2-167.4-165-150.500110.1I43 S44 L45 I77 L79 P99 H113I43-E97 PolarHBondContact O-N 3.23Å; S44-E97 VanDerWaalsContact CB-OE2 3.29Å; S44-E97 WeakPolarHBondContact CB-OE2 3.32Å; S44-E97 VanDerWaalsContact OG-CB 3.32Å; S44-E97 WeakPolarHBondContact OG-CB 3.43Å; S44-E97 PolarHBondContact OG-OE2 2.75Å; L45-E97 PolarHBondContact N-O 3.29Å; I77-E97 HydrophobicContact CG2-CG 3.56Å; I77-E97 WeakPolarHBondContact CG2-OE1 3.32Å; L79-E97 HydrophobicContact CD2-CB 3.81Å; L79-E97 HydrophobicContact CD2-CG 4.02Å; E97-P99 VanDerWaalsContact C-CD 3.47Å; E97-P99 WeakPolarHBondContact O-CD 3.43Å; E97-H113 IonicContact OE2-CE1 3.35Å; E97-H113 IonicContact OE2-NE2 3.28Å
98L98.6Very high96.5Very high0 Ų058 Ų580%029%0.294CS..EExtended strand (participates in β ladder)trans-112.68917417755.7000110.5L45 W56 R57 F60 C78 F80 W100L45-L98 HydrophobicContact CD1-CD1 4.4Å; W56-L98 HydrophobicContact CB-CD1 4.17Å; W56-L98 HydrophobicContact CB-CD2 4.04Å; W56-L98 HydrophobicContact CE3-CD1 3.6Å; W56-L98 HydrophobicContact CZ3-CD1 4.37Å; R57-L98 HydrophobicContact CB-CD2 3.98Å; F60-L98 HydrophobicContact CD2-CD2 4.09Å; F60-L98 HydrophobicContact CE2-CD2 4.38Å; C78-L98 HydrophobicContact CB-CB 4.32Å; C78-L98 PolarHBondContact N-O 3.15Å; C78-L98 PolarHBondContact O-N 2.98Å; F80-L98 HydrophobicContact CD2-CB 4.4Å; F80-L98 HydrophobicContact CE2-CB 4.37Å; F80-L98 HydrophobicContact CE2-CD2 4.09Å; L98-W100 HydrophobicContact CD2-CH2 4.27Å; L98-W100 HydrophobicContact CD2-CZ3 4.15Å; L98-W100 HydrophobicContact CG-CZ3 3.99Å
99P97.8Very high96.6Very high1 Ų160 Ų601%0.00630%0.303CS..EExtended strand (participates in β ladder)trans-80.9130.217327.5-29.6000111.9L45 C47 I77 E97L45-P99 WeakPolarHBondContact O-CD 3.31Å; L45-P99 WeakPolarHBondContact O-CG 3.31Å; C47-P99 PolarHBondContact SG-O 2.88Å; I77-P99 HydrophobicContact CD1-CB 4.34Å; I77-P99 HydrophobicContact CG1-CB 4.16Å; I77-P99 HydrophobicContact CG2-CB 4.34Å; E97-P99 VanDerWaalsContact C-CD 3.47Å; E97-P99 WeakPolarHBondContact O-CD 3.43Å
100W98Very high96.8Very high15 Ų1557.1 Ų57.16%0.05728%0.28CS..PPolyproline II helixtrans-63.5162.4166.6-94.1-116.4000110.9A53 E54 R57 R75 P76 C78 L98 G102A53-W100 HydrophobicContact CB-CD2 3.62Å; A53-W100 HydrophobicContact CB-CE3 4.22Å; A53-W100 HydrophobicContact CB-CG 3.84Å; A53-W100 HydrophobicContact CB-CH2 4.45Å; A53-W100 HydrophobicContact CB-CZ2 3.97Å; E54-W100 PolarHBondContact OE1-NE1 3.42Å; R57-W100 HydrophobicContact CB-CH2 4.08Å; R75-W100 HydrophobicContact CB-CB 4.22Å; R75-W100 VanDerWaalsContact CD-O 3.29Å; R75-W100 WeakPolarHBondContact CD-O 3.45Å; R75-W100 PolarHBondContact NH1-O 3.38Å; P76-W100 HydrophobicContact CB-CD2 4.39Å; P76-W100 HydrophobicContact CB-CE3 4.12Å; P76-W100 HydrophobicContact CG-CB 4Å; P76-W100 HydrophobicContact CG-CD2 3.53Å; P76-W100 HydrophobicContact CG-CE3 3.76Å; P76-W100 HydrophobicContact CG-CG 3.62Å; P76-W100 HydrophobicContact CG-CZ3 4.49Å; P76-W100 WeakPolarHBondContact O-CB 3.44Å; P76-W100 PolarHBondContact O-N 3.15Å; C78-W100 HydrophobicContact CB-CZ3 4.29Å; C78-W100 VanDerWaalsContact SG-CZ3 3.54Å; L98-W100 HydrophobicContact CD2-CH2 4.27Å; L98-W100 HydrophobicContact CD2-CZ3 4.15Å; L98-W100 HydrophobicContact CG-CZ3 3.99Å; W100-G102 PolarHBondContact O-N 2.89Å
101P97.6Very high96.9Very high28 Ų2853.3 Ų53.318%0.18226%0.262CS..PPolyproline II helixtrans-52.8134.4174.2-27.236.1000112.6H48 N50 R75H48-P101 VanDerWaalsContact C-CG 3.48Å; N50-P101 VanDerWaalsContact OD1-CD 3.32Å; N50-P101 WeakPolarHBondContact OD1-CD 3.22Å; N50-P101 WeakPolarHBondContact OD1-CG 3.47Å; R75-P101 WeakPolarHBondContact CD-O 3.43Å
102G94.6Very high96.9Very high31 Ų3153.3 Ų53.332%0.3226%0.263SS..  trans-122-166.1176.800000113.5W100W100-G102 PolarHBondContact O-N 2.89Å
103E91.9Very high96.9Very high198 Ų19847.2 Ų47.293%0.92523%0.234SC*.SBendtrans-60.7-48.1-177.5-172.8-179.8-174.400112.3R105E103-R105 PolarHBondContact O-N 3.27Å
104K92.5Very high97Very high119 Ų11947.2 Ų47.252%0.51723%0.234SC..SBendtrans-71.2117.4172.4-178177.7167.5-1550109.4Y106K104-Y106 HydrophobicContact CB-CE2 4.12Å; K104-Y106 HydrophobicContact CD-CE1 4.31Å; K104-Y106 HydrophobicContact CD-CE2 3.96Å; K104-Y106 WeakPolarHBondContact CD-OH 3.17Å; K104-Y106 HydrophobicContact CG-CD2 4.42Å; K104-Y106 HydrophobicContact CG-CE2 3.89Å; K104-Y106 VanDerWaalsContact NZ-CE1 3.34Å; K104-Y106 PolarHBondContact NZ-OH 3.07Å; K104-Y106 VanDerWaalsContact NZ-OH 3.13Å; K104-Y106 VanDerWaalsContact O-CD2 3.31Å; K104-Y106 WeakPolarHBondContact O-CD2 3.38Å; K104-Y106 WeakPolarHBondContact O-CE2 3.23Å
105R92.7Very high97Very high217 Ų21745.6 Ų45.682%0.81922%0.221SC*.  trans-82.2123.5174.5-66-174179.3178.3-0.1110.9E103E103-R105 PolarHBondContact O-N 3.27Å
106Y94.9Very high97Very high37 Ų3745.5 Ų45.515%0.14522%0.221CC..  trans-98.9112.2171.4-66.1-97.9000107.8R46 H48 K104 H108 E112R46-Y106 HydrophobicContact CB-CD1 4.18Å; R46-Y106 HydrophobicContact CB-CD2 4.19Å; R46-Y106 HydrophobicContact CB-CG 3.84Å; R46-Y106 HydrophobicContact CG-CD1 3.8Å; R46-Y106 HydrophobicContact CG-CD2 3.96Å; R46-Y106 HydrophobicContact CG-CE1 3.97Å; R46-Y106 HydrophobicContact CG-CE2 4.14Å; R46-Y106 HydrophobicContact CG-CG 3.8Å; H48-Y106 PolarHBondContact ND1-O 3.13Å; K104-Y106 HydrophobicContact CB-CE2 4.12Å; K104-Y106 HydrophobicContact CD-CE1 4.31Å; K104-Y106 HydrophobicContact CD-CE2 3.96Å; K104-Y106 WeakPolarHBondContact CD-OH 3.17Å; K104-Y106 HydrophobicContact CG-CD2 4.42Å; K104-Y106 HydrophobicContact CG-CE2 3.89Å; K104-Y106 VanDerWaalsContact NZ-CE1 3.34Å; K104-Y106 PolarHBondContact NZ-OH 3.07Å; K104-Y106 VanDerWaalsContact NZ-OH 3.13Å; K104-Y106 VanDerWaalsContact O-CD2 3.31Å; K104-Y106 WeakPolarHBondContact O-CD2 3.38Å; K104-Y106 WeakPolarHBondContact O-CE2 3.23Å; Y106-H108 PolarHBondContact O-N 2.9Å; Y106-E112 HydrophobicContact CD1-CG 4.07Å; Y106-E112 HydrophobicContact CE1-CG 4.06Å
107P95.5Very high97Very high124 Ų12446 Ų4681%0.80522%0.224SC*.SBendtrans-62.3-30.5-176.8-24.334.3000113.2H48H48-P107 PolarHBondContact CE1-O 2.93Å; H48-P107 VanDerWaalsContact CE1-O 3.31Å
108H97.7Very high97Very high84 Ų8445.7 Ų45.739%0.38922%0.223SC..SBendtrans-90131.5177.6-178.6-90.3000110.4D16 R19 Y106D16-H108 IonicContact OD1-CE1 3.64Å; D16-H108 PolarHBondContact OD1-CE1 3.3Å; D16-H108 IonicContact OD1-NE2 3.85Å; D16-H108 PolarHBondContact OD1-NE2 2.99Å; D16-H108 IonicContact OD2-CE1 2.84Å; D16-H108 PolarHBondContact OD2-CE1 2.92Å; R19-H108 PolarHBondContact NH2-CE1 2.84Å; Y106-H108 PolarHBondContact O-N 2.9Å
109E98.5Very high96.8Very high44 Ų4450.3 Ų50.321%0.20625%0.253CS..  trans-100.6112.7169.5-53.9-159.6126.400109.2R46 C47 H48 Q49 T52 W56R46-E109 CarbonylContact O-C 3.57Å; R46-E109 VanDerWaalsContact O-CA 3.25Å; R46-E109 WeakPolarHBondContact O-CA 3.46Å; C47-E109 HydrophobicContact CB-CG 4.3Å; C47-E109 WeakPolarHBondContact CB-OE1 3.45Å; H48-E109 IonicContact CD2-OE1 2.71Å; H48-E109 WeakPolarHBondContact CE1-CG 3.5Å; H48-E109 IonicContact CE1-OE1 3.36Å; H48-E109 IonicContact CG-OE1 3.52Å; H48-E109 PolarHBondContact N-OE1 3.29Å; H48-E109 VanDerWaalsContact ND1-CG 3.34Å; H48-E109 WeakPolarHBondContact ND1-CG 3.2Å; H48-E109 IonicContact ND1-OE1 3.69Å; H48-E109 IonicContact NE2-OE1 3.6Å; Q49-E109 PolarHBondContact N-OE1 3.33Å; T52-E109 WeakPolarHBondContact CB-OE2 3.2Å; T52-E109 HydrophobicContact CG2-CB 4.37Å; T52-E109 WeakPolarHBondContact CG2-OE2 3.39Å; T52-E109 PolarHBondContact OG1-OE2 3.05Å; W56-E109 HydrophobicContact CH2-CB 3.89Å; W56-E109 HydrophobicContact CZ2-CB 4.21Å
110G98.7Very high96.7Very high0 Ų052.6 Ų52.60%028%0.276CS..EExtended strand (participates in β ladder)trans158.5-152.8179.600000111.6L45 R46L45-G110 CarbonylContact C-O 3.54Å; L45-G110 WeakPolarHBondContact CA-O 3.39Å; L45-G110 WeakPolarHBondContact CD2-O 3.45Å; R46-G110 PolarHBondContact N-O 2.91Å; R46-G110 PolarHBondContact O-N 3.5Å
111W98.7Very high96.6Very high3 Ų356 Ų561%0.01130%0.296CS..EExtended strand (participates in β ladder)trans-69.9132.9-178.5-53.8108.6000111.3W4 I13 D16 L17 R19 F20 I43 L45 V86 V96W4-W111 AromaticContact CH2-CZ2 3.98Å; W4-W111 HydrophobicContact CH2-CZ2 3.98Å; W4-W111 AromaticContact CZ3-CZ2 3.91Å; W4-W111 HydrophobicContact CZ3-CZ2 3.91Å; I13-W111 HydrophobicContact CB-CZ2 4.08Å; I13-W111 HydrophobicContact CD1-CH2 4.14Å; I13-W111 HydrophobicContact CD1-CZ2 3.98Å; I13-W111 HydrophobicContact CG1-CZ2 4.27Å; I13-W111 PolarHBondContact O-NE1 3Å; D16-W111 PolarHBondContact OD2-N 3.02Å; L17-W111 HydrophobicContact CD1-CD2 4.29Å; L17-W111 HydrophobicContact CD1-CG 4.31Å; L17-W111 HydrophobicContact CD1-CZ2 4.36Å; R19-W111 PolarHBondContact NH2-O 3.44Å; F20-W111 HydrophobicContact CB-CB 3.6Å; F20-W111 HydrophobicContact CB-CG 4.14Å; F20-W111 HydrophobicContact CD1-CB 3.54Å; F20-W111 HydrophobicContact CD1-CG 4.08Å; F20-W111 HydrophobicContact CD2-CB 3.66Å; F20-W111 HydrophobicContact CE1-CB 4.06Å; F20-W111 HydrophobicContact CE2-CB 4.2Å; F20-W111 HydrophobicContact CG-CB 3.3Å; F20-W111 HydrophobicContact CG-CG 4.12Å; F20-W111 HydrophobicContact CZ-CB 4.37Å; I43-W111 HydrophobicContact CB-CZ3 4.48Å; I43-W111 HydrophobicContact CD1-CD2 3.93Å; I43-W111 HydrophobicContact CD1-CE3 3.5Å; I43-W111 VanDerWaalsContact CD1-CE3 3.5Å; I43-W111 HydrophobicContact CD1-CZ3 3.87Å; I43-W111 HydrophobicContact CG1-CD2 4.48Å; I43-W111 HydrophobicContact CG1-CE3 3.62Å; I43-W111 HydrophobicContact CG1-CZ3 3.93Å; I43-W111 HydrophobicContact CG2-CE3 4.39Å; I43-W111 HydrophobicContact CG2-CH2 4.47Å; I43-W111 HydrophobicContact CG2-CZ3 3.8Å; L45-W111 HydrophobicContact CD1-CZ3 4.42Å; L45-W111 HydrophobicContact CD2-CD2 3.67Å; L45-W111 HydrophobicContact CD2-CE3 3.39Å; L45-W111 HydrophobicContact CD2-CG 4.24Å; L45-W111 HydrophobicContact CD2-CH2 4.26Å; L45-W111 HydrophobicContact CD2-CZ2 4.49Å; L45-W111 HydrophobicContact CD2-CZ3 3.71Å; L45-W111 HydrophobicContact CG-CE3 3.86Å; L45-W111 HydrophobicContact CG-CZ3 3.81Å; V86-W111 HydrophobicContact CG1-CH2 4.32Å; V86-W111 HydrophobicContact CG1-CZ2 4.25Å; V86-W111 HydrophobicContact CG2-CH2 3.92Å; V86-W111 HydrophobicContact CG2-CZ2 4.41Å; V96-W111 HydrophobicContact CG1-CH2 4.45Å; V96-W111 HydrophobicContact CG1-CZ3 4.03Å; V96-W111 HydrophobicContact CG2-CH2 4.44Å; V96-W111 HydrophobicContact CG2-CZ3 4.47Å
112E98.4Very high96.5Very high15 Ų1555.6 Ų55.67%0.0729%0.293CS..EExtended strand (participates in β ladder)trans-126.9-41.6-174.5-166.5-100.114300113.7F20 S44 R46 Y106 T170F20-E112 VanDerWaalsContact CE2-C 3.43Å; F20-E112 WeakPolarHBondContact CE2-O 3.49Å; S44-E112 PolarHBondContact O-N 2.71Å; R46-E112 HydrophobicContact CB-CB 4.11Å; R46-E112 HydrophobicContact CB-CG 4.4Å; R46-E112 HydrophobicContact CG-CB 3.59Å; R46-E112 HydrophobicContact CG-CG 3.68Å; R46-E112 WeakPolarHBondContact CG-OE2 3.1Å; R46-E112 IonicContact NE-OE2 2.68Å; R46-E112 PolarHBondContact NE-OE2 2.95Å; Y106-E112 HydrophobicContact CD1-CG 4.07Å; Y106-E112 HydrophobicContact CE1-CG 4.06Å; E112-T170 PolarHBondContact O-N 2.87Å; E112-T170 PolarHBondContact OE1-OG1 3.12Å
113H98.5Very high96.5Very high0 Ų061.8 Ų61.80%031%0.314CS..EExtended strand (participates in β ladder)trans-151165.7-17867.8-91.2000113.8S44 E97 E115 T170 K172S44-H113 WeakPolarHBondContact CB-CE1 2.95Å; S44-H113 WeakPolarHBondContact CB-ND1 3.2Å; S44-H113 WeakPolarHBondContact CB-NE2 3.46Å; S44-H113 PolarHBondContact N-O 3.31Å; S44-H113 PolarHBondContact O-N 3.42Å; S44-H113 PolarHBondContact OG-CD2 2.95Å; S44-H113 PolarHBondContact OG-CE1 2.87Å; S44-H113 PolarHBondContact OG-NE2 3.36Å; E97-H113 IonicContact OE2-CE1 3.35Å; E97-H113 IonicContact OE2-NE2 3.28Å; H113-E115 IonicContact CD2-OE1 3.92Å; H113-E115 IonicContact NE2-OE1 3.57Å; H113-T170 WeakPolarHBondContact CA-O 3.35Å; H113-T170 HydrophobicContact CB-CG2 4.45Å; H113-T170 WeakPolarHBondContact CB-O 3.45Å; H113-K172 VanDerWaalsContact CD2-CE 3.45Å; H113-K172 WeakPolarHBondContact CD2-CE 3.29Å; H113-K172 PolarHBondContact CD2-NZ 3.13Å; H113-K172 WeakPolarHBondContact NE2-CE 3.48Å; H113-K172 PolarHBondContact NE2-NZ 3.4Å
114I98.7Very high96.8Very high0 Ų055 Ų550%029%0.286CS..EExtended strand (participates in β ladder)trans-123.2154.1168.458171.9000109.4F20 L24 I43 W91 F93 I116 T170 I171 K172F20-I114 HydrophobicContact CE1-CG2 3.91Å; F20-I114 HydrophobicContact CZ-CG2 4.04Å; L24-I114 HydrophobicContact CD1-CD1 4.08Å; L24-I114 HydrophobicContact CD1-CG1 4.41Å; L24-I114 HydrophobicContact CD1-CG2 3.87Å; L24-I114 HydrophobicContact CD2-CD1 3.95Å; L24-I114 HydrophobicContact CD2-CG1 3.92Å; I43-I114 HydrophobicContact CB-CG2 4.2Å; I43-I114 HydrophobicContact CD1-CG2 4.38Å; I43-I114 HydrophobicContact CG1-CG2 3.91Å; W91-I114 HydrophobicContact CE3-CD1 4.18Å; W91-I114 HydrophobicContact CH2-CD1 3.83Å; W91-I114 HydrophobicContact CZ3-CD1 3.45Å; W91-I114 VanDerWaalsContact CZ3-CD1 3.45Å; F93-I114 HydrophobicContact CE1-CB 4.09Å; F93-I114 HydrophobicContact CE1-CG2 3.99Å; F93-I114 HydrophobicContact CE2-CG2 4.02Å; F93-I114 HydrophobicContact CZ-CB 3.85Å; F93-I114 HydrophobicContact CZ-CD1 4.26Å; F93-I114 HydrophobicContact CZ-CG2 3.51Å; I114-I116 HydrophobicContact CD1-CD1 4.15Å; I114-T170 PolarHBondContact N-O 3.28Å; I114-I171 HydrophobicContact CD1-CG1 4.26Å; I114-I171 HydrophobicContact CD1-CG2 4.49Å; I114-I171 HydrophobicContact CG1-CB 4.48Å; I114-I171 HydrophobicContact CG1-CG1 4.09Å; I114-I171 HydrophobicContact CG1-CG2 4.32Å; I114-K172 PolarHBondContact O-N 2.96Å
115E98.6Very high97Very high14 Ų1449.3 Ų49.37%0.06526%0.261CS..EExtended strand (participates in β ladder)trans-116.4139.2170.5-52.7-153.118000110.6D41 H42 H113 K172 H174D41-E115 WeakPolarHBondContact CB-O 3.42Å; D41-E115 PolarHBondContact N-O 2.96Å; H42-E115 VanDerWaalsContact CE1-CB 3.48Å; H42-E115 WeakPolarHBondContact CE1-CB 3.3Å; H42-E115 WeakPolarHBondContact CE1-CG 3.49Å; H42-E115 IonicContact CE1-OE1 2.78Å; H42-E115 IonicContact CE1-OE2 2.95Å; H42-E115 PolarHBondContact CE1-OE2 2.93Å; H42-E115 VanDerWaalsContact NE2-CG 3.32Å; H42-E115 WeakPolarHBondContact NE2-CG 3.43Å; H42-E115 IonicContact NE2-OE1 3.76Å; H42-E115 IonicContact NE2-OE2 3.33Å; H42-E115 PolarHBondContact O-N 3.24Å; H113-E115 IonicContact CD2-OE1 3.92Å; H113-E115 IonicContact NE2-OE1 3.57Å; E115-K172 WeakPolarHBondContact CA-O 3.43Å; E115-K172 HydrophobicContact CB-CB 4.47Å; E115-K172 HydrophobicContact CG-CB 3.99Å; E115-K172 HydrophobicContact CG-CD 4.33Å; E115-K172 HydrophobicContact CG-CG 4.37Å; E115-K172 WeakPolarHBondContact OE1-CD 3.2Å; E115-K172 IonicContact OE1-NZ 2.75Å; E115-K172 PolarHBondContact OE1-NZ 3.07Å; E115-H174 IonicContact OE2-CE1 3.29Å; E115-H174 PolarHBondContact OE2-CE1 3.31Å; E115-H174 VanDerWaalsContact OE2-CE1 3.23Å; E115-H174 IonicContact OE2-CG 3.31Å; E115-H174 IonicContact OE2-ND1 2.68Å; E115-H174 PolarHBondContact OE2-ND1 3.32Å
116I98.5Very high97.2Very high0 Ų041.4 Ų41.40%024%0.235CC..EExtended strand (participates in β ladder)trans-119.1128.9-176-61.1-57.8000108.8L38 T39 W91 I114 L118 I171 K172 F173 H174L38-I116 HydrophobicContact CB-CG2 3.86Å; L38-I116 HydrophobicContact CD1-CG2 4.41Å; L38-I116 HydrophobicContact CG-CG2 4.5Å; T39-I116 WeakPolarHBondContact O-CA 3.17Å; T39-I116 WeakPolarHBondContact O-CG2 3.37Å; W91-I116 HydrophobicContact CH2-CD1 4.12Å; W91-I116 HydrophobicContact CZ2-CD1 3.83Å; I114-I116 HydrophobicContact CD1-CD1 4.15Å; I116-L118 HydrophobicContact CG2-CD2 4.21Å; I116-I171 HydrophobicContact CG1-CG2 4.18Å; I116-K172 PolarHBondContact N-O 2.87Å; I116-F173 HydrophobicContact CB-CD1 3.75Å; I116-F173 HydrophobicContact CB-CE1 4.08Å; I116-F173 HydrophobicContact CG1-CD1 4.43Å; I116-F173 HydrophobicContact CG1-CE1 4.32Å; I116-F173 HydrophobicContact CG2-CD1 3.82Å; I116-F173 HydrophobicContact CG2-CE1 4.06Å; I116-F173 VanDerWaalsContact O-CA 3.31Å; I116-F173 WeakPolarHBondContact O-CA 3.24Å; I116-H174 PolarHBondContact O-CD2 2.74Å; I116-H174 VanDerWaalsContact O-CD2 3.24Å; I116-H174 PolarHBondContact O-N 3.33Å
117V98.2Very high97.3Very high11 Ų1142.8 Ų42.87%0.06725%0.254CS..EExtended strand (participates in β ladder)trans-76.6126.6170.9-170.80000109.9T39 D41 P119 H174T39-V117 PolarHBondContact O-N 3Å; D41-V117 HydrophobicContact CB-CG2 3.66Å; V117-P119 HydrophobicContact CG1-CG 4.04Å; V117-P119 WeakPolarHBondContact O-CD 3.29Å; V117-H174 CarbonylContact C-O 3.57Å; V117-H174 WeakPolarHBondContact CA-O 3.5Å
118L97.8Very high97.4Very high19 Ų1940 Ų4010%0.09923%0.228CC..  trans-115.487.3167.2-65.7-174.8000109.6L38 I116 L125 R128 A129 L132 F173 H174L38-L118 HydrophobicContact CD2-CD2 4.23Å; I116-L118 HydrophobicContact CG2-CD2 4.21Å; L118-L125 HydrophobicContact CB-CD2 3.91Å; L118-L125 HydrophobicContact CD1-CD2 4.16Å; L118-R128 PolarHBondContact O-NH1 2.8Å; L118-R128 PolarHBondContact O-NH2 2.92Å; L118-A129 HydrophobicContact CD1-CB 3.8Å; L118-L132 HydrophobicContact CD1-CD1 3.75Å; L118-L132 HydrophobicContact CD2-CD1 3.77Å; L118-L132 HydrophobicContact CG-CD1 4.42Å; L118-F173 HydrophobicContact CD1-CB 3.74Å; L118-F173 HydrophobicContact CD1-CD1 3.55Å; L118-F173 HydrophobicContact CD1-CE1 4.4Å; L118-F173 HydrophobicContact CD1-CG 3.87Å; L118-F173 HydrophobicContact CD2-CD1 4.17Å; L118-F173 HydrophobicContact CG-CB 4.13Å; L118-F173 HydrophobicContact CG-CD1 3.76Å; L118-F173 HydrophobicContact CG-CG 4.35Å; L118-H174 PolarHBondContact N-O 2.92Å
119P96.2Very high97.5Very high97 Ų9736 Ų3663%0.6321%0.209SC*.  trans-56.7145.4-178-22.633.1000111.9V117 R128V117-P119 HydrophobicContact CG1-CG 4.04Å; V117-P119 WeakPolarHBondContact O-CD 3.29Å; P119-R128 PolarHBondContact O-NH1 3.36Å; P119-R128 VanDerWaalsContact O-NH1 3.11Å
120G95.5Very high97.4Very high48 Ų4837.2 Ų37.250%0.49522%0.216SC..SBendtrans136.6-170.5-179.800000111.8P122G120-P122 WeakPolarHBondContact O-CD 3.32Å
121D95.6Very high97.4Very high87 Ų8741.3 Ų41.347%0.46525%0.251SS..  trans-61.3121.4-179.5177.99.7000111.2E123 T124 L125 R128D121-E123 PolarHBondContact O-N 3.38Å; D121-E123 PolarHBondContact OD1-N 2.67Å; D121-T124 HydrophobicContact CB-CG2 4.45Å; D121-T124 PolarHBondContact O-N 3.27Å; D121-T124 VanDerWaalsContact O-N 3.12Å; D121-T124 PolarHBondContact O-OG1 2.75Å; D121-L125 PolarHBondContact O-N 2.95Å; D121-R128 PolarHBondContact O-NH2 3.4Å
122P95.3Very high97.4Very high19 Ų1944.3 Ų44.312%0.12327%0.266CS..G310 helixtrans-53.2-37.3175.6-28.536.7000113.7G120 T124 L125 P158 P160 P175 W176G120-P122 WeakPolarHBondContact O-CD 3.32Å; P122-T124 PolarHBondContact O-N 2.97Å; P122-T124 VanDerWaalsContact O-N 3.16Å; P122-L125 WeakPolarHBondContact O-CB 3.48Å; P122-L125 PolarHBondContact O-N 2.71Å; P122-P158 HydrophobicContact CB-CB 4.25Å; P122-P160 HydrophobicContact CB-CG 4.04Å; P122-P160 WeakPolarHBondContact O-CG 3.46Å; P122-P175 HydrophobicContact CB-CB 4.45Å; P122-P175 HydrophobicContact CB-CG 4Å; P122-P175 HydrophobicContact CG-CB 4.2Å; P122-P175 HydrophobicContact CG-CG 4.09Å; P122-W176 HydrophobicContact CG-CZ2 3.69Å
123E95.1Very high97.4Very high161 Ų16144.1 Ų44.175%0.75227%0.266SS*.G310 helixtrans-63.3-26.4-178.3-66.6-61.9134.100112.4D121D121-E123 PolarHBondContact O-N 3.38Å; D121-E123 PolarHBondContact OD1-N 2.67Å
124T96.9Very high97.3Very high56 Ų5646 Ų4634%0.34428%0.279SS..G310 helixtrans-970.6178.965.30000113.5D121 P122 N126 A127 R128D121-T124 HydrophobicContact CB-CG2 4.45Å; D121-T124 PolarHBondContact O-N 3.27Å; D121-T124 VanDerWaalsContact O-N 3.12Å; D121-T124 PolarHBondContact O-OG1 2.75Å; P122-T124 PolarHBondContact O-N 2.97Å; P122-T124 VanDerWaalsContact O-N 3.16Å; T124-N126 PolarHBondContact O-N 3.11Å; T124-A127 PolarHBondContact O-N 2.81Å; T124-R128 WeakPolarHBondContact O-CG 3.41Å; T124-R128 PolarHBondContact O-N 3.09Å; T124-R128 PolarHBondContact OG1-NE 3.49Å
125L97.9Very high97.3Very high0 Ų052.8 Ų52.80%032%0.315CS..Hα-helixtrans-53.2-52.1-174.2178.2-79.1000112L118 D121 P122 A127 R128 A129 P160 L162 F173L118-L125 HydrophobicContact CB-CD2 3.91Å; L118-L125 HydrophobicContact CD1-CD2 4.16Å; D121-L125 PolarHBondContact O-N 2.95Å; P122-L125 WeakPolarHBondContact O-CB 3.48Å; P122-L125 PolarHBondContact O-N 2.71Å; L125-A127 VanDerWaalsContact C-N 3.31Å; L125-A127 PolarHBondContact O-N 3.43Å; L125-R128 PolarHBondContact O-N 3.11Å; L125-A129 WeakPolarHBondContact O-CB 3.44Å; L125-A129 PolarHBondContact O-N 3.44Å; L125-P160 HydrophobicContact CB-CG 3.94Å; L125-P160 WeakPolarHBondContact CD1-O 3.4Å; L125-P160 HydrophobicContact CG-CG 4.33Å; L125-L162 HydrophobicContact CD1-CB 3.97Å; L125-F173 HydrophobicContact CD2-CB 4.45Å
126N96.2Very high97.2Very high51 Ų5159.2 Ų59.227%0.27335%0.345SS..Hα-helixtrans-60-42.6-176.6-66.8-29000111.8T124 L130 T147T124-N126 PolarHBondContact O-N 3.11Å; N126-L130 WeakPolarHBondContact O-CB 3.12Å; N126-L130 VanDerWaalsContact O-CG 3.29Å; N126-L130 WeakPolarHBondContact O-CG 3.44Å; N126-L130 PolarHBondContact O-N 3.33Å; N126-T147 HydrophobicContact CB-CG2 4.43Å
127A97.4Very high97.2Very high66 Ų6659.2 Ų59.255%0.54535%0.345SS..Hα-helixtrans-66-43.5178.300000111.6T124 L125 A131T124-A127 PolarHBondContact O-N 2.81Å; L125-A127 VanDerWaalsContact C-N 3.31Å; L125-A127 PolarHBondContact O-N 3.43Å; A127-A131 WeakPolarHBondContact O-CB 3.5Å; A127-A131 PolarHBondContact O-N 2.97Å; A127-A131 VanDerWaalsContact O-N 3.07Å
128R98.1Very high97.1Very high66 Ų6661.5 Ų61.525%0.24936%0.357CS..Hα-helixtrans-64.4-43.1177.2-70.3-175.7-68.1111.5-3.4111.9L118 P119 D121 T124 L125 A131L118-R128 PolarHBondContact O-NH1 2.8Å; L118-R128 PolarHBondContact O-NH2 2.92Å; P119-R128 PolarHBondContact O-NH1 3.36Å; P119-R128 VanDerWaalsContact O-NH1 3.11Å; D121-R128 PolarHBondContact O-NH2 3.4Å; T124-R128 WeakPolarHBondContact O-CG 3.41Å; T124-R128 PolarHBondContact O-N 3.09Å; T124-R128 PolarHBondContact OG1-NE 3.49Å; L125-R128 PolarHBondContact O-N 3.11Å; R128-A131 PolarHBondContact O-N 3.42Å
129A98.1Very high97.1Very high0 Ų065 Ų650%038%0.383CS..Hα-helixtrans-64.8-44.8177.900000111.9L118 L125 A131 L132 L162 F173L118-A129 HydrophobicContact CD1-CB 3.8Å; L125-A129 WeakPolarHBondContact O-CB 3.44Å; L125-A129 PolarHBondContact O-N 3.44Å; A129-A131 VanDerWaalsContact C-N 3.3Å; A129-A131 PolarHBondContact O-N 2.9Å; A129-L132 WeakPolarHBondContact O-CB 3.39Å; A129-L132 PolarHBondContact O-N 2.82Å; A129-L132 VanDerWaalsContact O-N 3.13Å; A129-L162 HydrophobicContact CB-CB 3.95Å; A129-L162 HydrophobicContact CB-CD1 4.12Å; A129-L162 HydrophobicContact CB-CG 3.95Å; A129-F173 HydrophobicContact CB-CB 3.86Å; A129-F173 HydrophobicContact CB-CD2 3.94Å; A129-F173 HydrophobicContact CB-CG 3.92Å
130L97.7Very high97.1Very high68 Ų6862.8 Ų62.836%0.35637%0.366SS..Hα-helixtrans-61-37.9176.2-77.1171.1000112.4N126 L132 L133 L138 V145N126-L130 WeakPolarHBondContact O-CB 3.12Å; N126-L130 VanDerWaalsContact O-CG 3.29Å; N126-L130 WeakPolarHBondContact O-CG 3.44Å; N126-L130 PolarHBondContact O-N 3.33Å; L130-L132 PolarHBondContact O-N 3.42Å; L130-L132 VanDerWaalsContact O-N 3.16Å; L130-L133 HydrophobicContact CD2-CD1 4.45Å; L130-L133 WeakPolarHBondContact O-CB 3.43Å; L130-L133 PolarHBondContact O-N 2.84Å; L130-L138 HydrophobicContact CD2-CD1 4.39Å; L130-L138 HydrophobicContact CD2-CD2 4.37Å; L130-V145 HydrophobicContact CD2-CG1 4.13Å
131A97.9Very high97.2Very high87 Ų8765.9 Ų65.972%0.71938%0.377SS*.THydrogen-bonded Turntrans-65.5-13.4177.600000114.2A127 R128 A129 L133A127-A131 WeakPolarHBondContact O-CB 3.5Å; A127-A131 PolarHBondContact O-N 2.97Å; A127-A131 VanDerWaalsContact O-N 3.07Å; R128-A131 PolarHBondContact O-N 3.42Å; A129-A131 VanDerWaalsContact C-N 3.3Å; A129-A131 PolarHBondContact O-N 2.9Å; A131-L133 VanDerWaalsContact C-N 3.35Å
132L98.2Very high97.2Very high65 Ų6564.4 Ų64.434%0.3438%0.382SS..THydrogen-bonded Turntrans-83.4-13.5172.6-59175.8000113L33 L38 L118 A129 L130 F173L33-L132 HydrophobicContact CD1-CB 3.72Å; L38-L132 HydrophobicContact CD2-CD1 4.04Å; L118-L132 HydrophobicContact CD1-CD1 3.75Å; L118-L132 HydrophobicContact CD2-CD1 3.77Å; L118-L132 HydrophobicContact CG-CD1 4.42Å; A129-L132 WeakPolarHBondContact O-CB 3.39Å; A129-L132 PolarHBondContact O-N 2.82Å; A129-L132 VanDerWaalsContact O-N 3.13Å; L130-L132 PolarHBondContact O-N 3.42Å; L130-L132 VanDerWaalsContact O-N 3.16Å; L132-F173 HydrophobicContact CD1-CD1 4.48Å; L132-F173 HydrophobicContact CD1-CE1 4.08Å
133L98.3Very high97.3Very high11 Ų1164.5 Ų64.56%0.05838%0.381CS..SBendtrans-101.1137.6-175.3-52176.2000109.1L31 L33 L130 A131 L138 V164L31-L133 HydrophobicContact CB-CD2 4.1Å; L31-L133 HydrophobicContact CD1-CD2 4.22Å; L33-L133 HydrophobicContact CB-CD2 4.37Å; L33-L133 HydrophobicContact CD1-CD2 4.05Å; L130-L133 HydrophobicContact CD2-CD1 4.45Å; L130-L133 WeakPolarHBondContact O-CB 3.43Å; L130-L133 PolarHBondContact O-N 2.84Å; A131-L133 VanDerWaalsContact C-N 3.35Å; L133-L138 HydrophobicContact CB-CD1 4.07Å; L133-L138 HydrophobicContact CB-CD2 4.02Å; L133-L138 HydrophobicContact CB-CG 3.89Å; L133-L138 HydrophobicContact CD1-CD2 3.73Å; L133-V164 HydrophobicContact CD1-CB 4.26Å; L133-V164 HydrophobicContact CD1-CG1 4.37Å; L133-V164 HydrophobicContact CD1-CG2 4.3Å; L133-V164 HydrophobicContact CD2-CG1 4.47Å
134S98.1Very high97.5Very high39 Ų3959 Ų5927%0.27336%0.361SS..  trans-72.3147.5177.464.30000112L31 E136 G137 L138L31-S134 WeakPolarHBondContact O-CB 3.47Å; L31-S134 PolarHBondContact O-N 3.18Å; L31-S134 PolarHBondContact O-OG 3.36Å; S134-E136 VanDerWaalsContact C-N 3.26Å; S134-E136 PolarHBondContact O-N 3.06Å; S134-G137 PolarHBondContact O-N 3.26Å; S134-G137 PolarHBondContact OG-N 3.19Å; S134-L138 WeakPolarHBondContact O-CG 3.41Å; S134-L138 PolarHBondContact O-N 3.46Å
135D97.5Very high97.5Very high143 Ų14359 Ų5977%0.76536%0.361SS*.Hα-helixtrans-57.1-41.6174-65.8-39.8000111.7L138 S139D135-L138 PolarHBondContact O-N 2.68Å; D135-S139 WeakPolarHBondContact O-CB 3.31Å; D135-S139 PolarHBondContact O-N 3.24Å; D135-S139 PolarHBondContact O-OG 3.06Å
136E97.3Very high97.4Very high150 Ų15064.7 Ų64.770%0.70139%0.385SS*.Hα-helixtrans-58.4-52.5175.7-177174.9-165.500110.3S134 L138 S139 L140S134-E136 VanDerWaalsContact C-N 3.26Å; S134-E136 PolarHBondContact O-N 3.06Å; E136-L138 PolarHBondContact O-N 2.81Å; E136-S139 PolarHBondContact O-N 3.23Å; E136-S139 PolarHBondContact O-OG 2.88Å; E136-L140 WeakPolarHBondContact O-CG 3.46Å; E136-L140 PolarHBondContact O-N 3Å
137G97.1Very high97.3Very high0 Ų066.7 Ų66.70%040%0.399CS..Hα-helixtrans-61-41.2-179.500000113.9R30 S134 S139 L140R30-G137 WeakPolarHBondContact O-CA 3.47Å; S134-G137 PolarHBondContact O-N 3.26Å; S134-G137 PolarHBondContact OG-N 3.19Å; G137-S139 PolarHBondContact O-N 2.8Å; G137-L140 PolarHBondContact O-N 2.89Å
138L97Very high96.9Very high58 Ų5866.4 Ų66.430%0.30439%0.394SS..Hα-helixtrans-65.9-26.9175.6-73.8176.2000113L130 L133 S134 D135 E136 V145L130-L138 HydrophobicContact CD2-CD1 4.39Å; L130-L138 HydrophobicContact CD2-CD2 4.37Å; L133-L138 HydrophobicContact CB-CD1 4.07Å; L133-L138 HydrophobicContact CB-CD2 4.02Å; L133-L138 HydrophobicContact CB-CG 3.89Å; L133-L138 HydrophobicContact CD1-CD2 3.73Å; S134-L138 WeakPolarHBondContact O-CG 3.41Å; S134-L138 PolarHBondContact O-N 3.46Å; D135-L138 PolarHBondContact O-N 2.68Å; E136-L138 PolarHBondContact O-N 2.81Å; L138-V145 HydrophobicContact CD2-CG2 3.66Å
139S97Very high96.1Very high92 Ų9266.8 Ų66.864%0.64341%0.407SS*.Hα-helixtrans-87-8.6178.975.10000114.3D135 E136 G137D135-S139 WeakPolarHBondContact O-CB 3.31Å; D135-S139 PolarHBondContact O-N 3.24Å; D135-S139 PolarHBondContact O-OG 3.06Å; E136-S139 PolarHBondContact O-N 3.23Å; E136-S139 PolarHBondContact O-OG 2.88Å; G137-S139 PolarHBondContact O-N 2.8Å
140L97.6Very high94.7Very high52 Ų5269.9 Ų69.927%0.27243%0.427SS..SBendtrans-66.2139.6-176.5-73.5176.2000112.2R30 E136 G137 G142 I143R30-L140 HydrophobicContact CB-CD1 3.96Å; R30-L140 HydrophobicContact CG-CD1 4.39Å; R30-L140 WeakPolarHBondContact O-CD1 3.44Å; E136-L140 WeakPolarHBondContact O-CG 3.46Å; E136-L140 PolarHBondContact O-N 3Å; G137-L140 PolarHBondContact O-N 2.89Å; L140-G142 PolarHBondContact O-N 2.68Å; L140-I143 HydrophobicContact CB-CB 4.48Å; L140-I143 HydrophobicContact CB-CG1 3.87Å; L140-I143 PolarHBondContact O-N 2.85Å
141P96.9Very high93.2Very high113 Ų11375.2 Ų75.273%0.73445%0.447SS*.THydrogen-bonded Turntrans-62.9139174.427.6-34.2000110.9I143P141-I143 PolarHBondContact O-N 3.45Å
142G96.1Very high91.6Very high56 Ų5672.4 Ų72.458%0.57743%0.427SS*.THydrogen-bonded Turntrans82.5-10.8-178.500000114.7L140 D166L140-G142 PolarHBondContact O-N 2.68Å; G142-D166 CarbonylContact O-C 3.58Å; G142-D166 WeakPolarHBondContact O-CA 3.44Å
143I97.9Very high90.1Very high20 Ų2077.8 Ų77.810%0.10345%0.45CS..  trans-80135.1166.7-62-58.6000108.9L27 L31 L140 P141 V164 T165 D166L27-I143 HydrophobicContact CD1-CD1 3.68Å; L31-I143 HydrophobicContact CD2-CD1 4.35Å; L31-I143 HydrophobicContact CD2-CG1 4.46Å; L31-I143 HydrophobicContact CD2-CG2 3.78Å; L140-I143 HydrophobicContact CB-CB 4.48Å; L140-I143 HydrophobicContact CB-CG1 3.87Å; L140-I143 PolarHBondContact O-N 2.85Å; P141-I143 PolarHBondContact O-N 3.45Å; I143-V164 HydrophobicContact CG2-CG2 3.98Å; I143-T165 CarbonylContact C-O 3.58Å; I143-T165 WeakPolarHBondContact CA-O 3.39Å; I143-D166 HydrophobicContact CD1-CB 3.98Å
144S97.8Very high88.7Confident46 Ų4683.1 Ų83.132%0.32248%0.475SS..EExtended strand (participates in β ladder)trans-139.6148.3173.465.10000111.2V164 T165S144-V164 WeakPolarHBondContact O-CA 3.21Å; S144-T165 PolarHBondContact N-O 3.13Å; S144-T165 PolarHBondContact O-N 2.98Å; S144-T165 WeakPolarHBondContact OG-CG2 3.2Å
145V97.5Very high87.4Confident56 Ų5684.5 Ų84.534%0.33948%0.476SS..EExtended strand (participates in β ladder)trans-117.7138.7178.8-179.40000109.3L130 L138 L162 A163 V164L130-V145 HydrophobicContact CD2-CG1 4.13Å; L138-V145 HydrophobicContact CD2-CG2 3.66Å; V145-L162 HydrophobicContact CG1-CD1 3.96Å; V145-L162 HydrophobicContact CG1-CD2 3.26Å; V145-L162 HydrophobicContact CG1-CG 4.23Å; V145-A163 CarbonylContact C-O 3.59Å; V145-A163 VanDerWaalsContact CA-O 3.31Å; V145-A163 WeakPolarHBondContact CA-O 3.45Å; V145-V164 HydrophobicContact CG2-CB 4.36Å; V145-V164 HydrophobicContact CG2-CG2 4.1Å
146K96.5Very high86.5Confident119 Ų11983.1 Ų83.152%0.51746%0.461SS..EExtended strand (participates in β ladder)trans-138.7138.8-179-51.4-177.4-174.5-177.80109.6A163K146-A163 PolarHBondContact N-O 2.87Å; K146-A163 PolarHBondContact O-N 3.38Å
147T93.5Very high86.1Confident93 Ų9378.2 Ų78.257%0.57144%0.439SS*.EExtended strand (participates in β ladder)trans-107.9141.417351.10000109.9N126 T161 L162N126-T147 HydrophobicContact CB-CG2 4.43Å; T147-T161 WeakPolarHBondContact CA-O 3.47Å; T147-L162 HydrophobicContact CG2-CD2 3.69Å
148S89.9Confident85.7Confident61 Ų6181.4 Ų81.443%0.42746%0.46SS..EExtended strand (participates in β ladder)trans-141157.2168.953.10000110.5P160 T161S148-P160 CarbonylContact O-C 3.53Å; S148-P160 WeakPolarHBondContact O-CA 3.25Å; S148-T161 PolarHBondContact N-O 3.25Å; S148-T161 PolarHBondContact O-N 3.46Å
149S80.1Confident85.5Confident74 Ų7479.7 Ų79.752%0.51745%0.451SS..  trans-128.684.9166.2-61.70000106.6K151S149-K151 PolarHBondContact O-N 2.91Å
150P69Low85.4Confident65 Ų6576 Ų7642%0.42242%0.424SS..  trans-61.9120.2-178.525-32.6000110N159P150-N159 WeakPolarHBondContact CD-O 3.36Å
151K66.7Low85.4Confident179 Ų17973.7 Ų73.778%0.77841%0.413SS*.  trans-95.5102.9175.7-60.9-166.1171.8-175.10110S149 E155S149-K151 PolarHBondContact O-N 2.91Å; K151-E155 WeakPolarHBondContact CA-OE2 3.44Å; K151-E155 WeakPolarHBondContact CG-OE2 3.22Å
152G64.9Low85.4Confident29 Ų2968.3 Ų68.330%0.29938%0.378SS..  trans-71.6156.9168.500000111.5H154 E155G152-H154 PolarHBondContact O-N 3.27Å; G152-H154 VanDerWaalsContact O-N 3.15Å; G152-E155 WeakPolarHBondContact O-CB 3.49Å; G152-E155 PolarHBondContact O-N 2.82Å; G152-E155 VanDerWaalsContact O-N 3.15Å
153E66.4Low85.5Confident178 Ų17866.3 Ų66.383%0.83236%0.356SS*.THydrogen-bonded Turntrans-58.7-26.7177.5-71.8-171.2158.500112.8
154H68.1Low85.5Confident123 Ų12365.3 Ų65.357%0.56935%0.351SS*.THydrogen-bonded Turntrans-113.717.5-179.9-57.4-47.6000113.3G152 R156 E185G152-H154 PolarHBondContact O-N 3.27Å; G152-H154 VanDerWaalsContact O-N 3.15Å; H154-R156 VanDerWaalsContact O-CG 3.27Å; H154-R156 WeakPolarHBondContact O-CG 3.49Å; H154-R156 PolarHBondContact O-N 2.93Å; H154-E185 HydrophobicContact CB-CG 4.25Å
155E70.9Confident85.6Confident67 Ų6763.6 Ų63.631%0.31334%0.338SS..  trans-55116.7-176.2-173-173.1-158.400111.1K151 G152 L157 N159K151-E155 WeakPolarHBondContact CA-OE2 3.44Å; K151-E155 WeakPolarHBondContact CG-OE2 3.22Å; G152-E155 WeakPolarHBondContact O-CB 3.49Å; G152-E155 PolarHBondContact O-N 2.82Å; G152-E155 VanDerWaalsContact O-N 3.15Å; E155-L157 WeakPolarHBondContact CG-O 3.49Å; E155-N159 PolarHBondContact OE1-N 2.88Å
156R79.6Confident85.6Confident114 Ų11463.2 Ų63.243%0.4333%0.334SS..  trans-107.4-24.9174.6-54.3-152.1-164174.67.5113.3H154 S184 E185 S187H154-R156 VanDerWaalsContact O-CG 3.27Å; H154-R156 WeakPolarHBondContact O-CG 3.49Å; H154-R156 PolarHBondContact O-N 2.93Å; R156-S184 WeakPolarHBondContact CD-O 3.37Å; R156-S184 PolarHBondContact NE-O 3.45Å; R156-S184 VanDerWaalsContact NE-O 3.09Å; R156-S184 PolarHBondContact NH1-O 3.2Å; R156-E185 PolarHBondContact NH2-O 3.18Å; R156-S187 VanDerWaalsContact NH1-C 3.27Å; R156-S187 PolarHBondContact NH1-O 3.12Å
157L87Confident85.5Confident47 Ų4760.3 Ų60.325%0.24634%0.338CS..SBendtrans-114.1124.6-178.4-65.3177.8000109.3E155 N159 W176E155-L157 WeakPolarHBondContact CG-O 3.49Å; L157-N159 PolarHBondContact O-N 3.19Å; L157-N159 VanDerWaalsContact O-N 3.12Å; L157-W176 HydrophobicContact CD1-CD2 3.94Å; L157-W176 HydrophobicContact CD1-CE3 4.24Å; L157-W176 HydrophobicContact CD1-CG 4.19Å; L157-W176 HydrophobicContact CD2-CZ2 4.19Å
158P90.1Very high85.5Confident68 Ų6864.2 Ų64.244%0.44235%0.347SS..  trans-56.2120.4171.8-23.332.9000110P122 P160 W176P122-P158 HydrophobicContact CB-CB 4.25Å; P158-P160 VanDerWaalsContact O-CD 3.24Å; P158-P160 WeakPolarHBondContact O-CD 3.09Å; P158-W176 PolarHBondContact O-NE1 3.36Å
159N92.5Very high85.8Confident21 Ų2161.4 Ų61.411%0.11233%0.328CS..  trans-117.660.2-176.4-165.326.8000112.9P150 E155 L157 T161 H174 P175 I181P150-N159 WeakPolarHBondContact CD-O 3.36Å; E155-N159 PolarHBondContact OE1-N 2.88Å; L157-N159 PolarHBondContact O-N 3.19Å; L157-N159 VanDerWaalsContact O-N 3.12Å; N159-T161 PolarHBondContact O-N 3.46Å; N159-T161 PolarHBondContact O-OG1 3.42Å; N159-H174 WeakPolarHBondContact OD1-CB 3.27Å; N159-P175 WeakPolarHBondContact OD1-CD 3.37Å; N159-I181 WeakPolarHBondContact ND2-CD1 3.38Å
160P94.8Very high86.7Confident14 Ų1458.4 Ų58.49%0.09131%0.306CS..  trans-59.6131.7174.726.2-32.3000110.4P122 L125 S148 P158 P175P122-P160 HydrophobicContact CB-CG 4.04Å; P122-P160 WeakPolarHBondContact O-CG 3.46Å; L125-P160 HydrophobicContact CB-CG 3.94Å; L125-P160 WeakPolarHBondContact CD1-O 3.4Å; L125-P160 HydrophobicContact CG-CG 4.33Å; S148-P160 CarbonylContact O-C 3.53Å; S148-P160 WeakPolarHBondContact O-CA 3.25Å; P158-P160 VanDerWaalsContact O-CD 3.24Å; P158-P160 WeakPolarHBondContact O-CD 3.09Å; P160-P175 HydrophobicContact CG-CG 4.29Å; P160-P175 WeakPolarHBondContact O-CD 3.27Å
161T96.4Very high88.1Confident4 Ų455.4 Ų55.43%0.02529%0.287CS..EExtended strand (participates in β ladder)trans-118.7123.9-178.5-41.90000109.8T147 S148 N159 K172 F173T147-T161 WeakPolarHBondContact CA-O 3.47Å; S148-T161 PolarHBondContact N-O 3.25Å; S148-T161 PolarHBondContact O-N 3.46Å; N159-T161 PolarHBondContact O-N 3.46Å; N159-T161 PolarHBondContact O-OG1 3.42Å; T161-K172 HydrophobicContact CG2-CB 3.81Å; T161-K172 HydrophobicContact CG2-CD 3.73Å; T161-K172 HydrophobicContact CG2-CG 4.35Å; T161-F173 CarbonylContact C-O 3.6Å; T161-F173 VanDerWaalsContact CA-O 3.27Å; T161-F173 WeakPolarHBondContact CA-O 3.41Å
162L98.1Very high89.6Confident1 Ų148.5 Ų48.51%0.00526%0.257CS..EExtended strand (participates in β ladder)trans-101120.4170.1-172.9-77.5000108.7L125 A129 V145 T147 K172 F173L125-L162 HydrophobicContact CD1-CB 3.97Å; A129-L162 HydrophobicContact CB-CB 3.95Å; A129-L162 HydrophobicContact CB-CD1 4.12Å; A129-L162 HydrophobicContact CB-CG 3.95Å; V145-L162 HydrophobicContact CG1-CD1 3.96Å; V145-L162 HydrophobicContact CG1-CD2 3.26Å; V145-L162 HydrophobicContact CG1-CG 4.23Å; T147-L162 HydrophobicContact CG2-CD2 3.69Å; L162-K172 CarbonylContact O-C 3.58Å; L162-K172 VanDerWaalsContact O-CA 3.22Å; L162-K172 WeakPolarHBondContact O-CA 3.36Å; L162-F173 HydrophobicContact CD1-CD2 4.01Å; L162-F173 HydrophobicContact CD1-CE2 4.48Å; L162-F173 PolarHBondContact N-O 2.83Å; L162-F173 PolarHBondContact O-N 2.99Å
163A98.4Very high91.2Very high13 Ų1347.1 Ų47.111%0.10724%0.242CC..EExtended strand (participates in β ladder)trans-111.1128.8177.300000111V145 K146 T170 K172V145-A163 CarbonylContact C-O 3.59Å; V145-A163 VanDerWaalsContact CA-O 3.31Å; V145-A163 WeakPolarHBondContact CA-O 3.45Å; K146-A163 PolarHBondContact N-O 2.87Å; K146-A163 PolarHBondContact O-N 3.38Å; A163-T170 HydrophobicContact CB-CG2 3.88Å; A163-K172 HydrophobicContact CB-CD 4.15Å; A163-K172 HydrophobicContact CB-CG 3.85Å
164V98.4Very high92.7Very high0 Ų038.7 Ų38.70%020%0.203CC..EExtended strand (participates in β ladder)trans-114.8132.2170.160.90000109.7L31 L133 I143 S144 V145 T170 I171 F173L31-V164 HydrophobicContact CD1-CB 4.31Å; L31-V164 HydrophobicContact CD1-CG1 3.64Å; L31-V164 HydrophobicContact CD1-CG2 3.65Å; L31-V164 HydrophobicContact CD2-CG2 3.56Å; L31-V164 HydrophobicContact CG-CG2 4.25Å; L133-V164 HydrophobicContact CD1-CB 4.26Å; L133-V164 HydrophobicContact CD1-CG1 4.37Å; L133-V164 HydrophobicContact CD1-CG2 4.3Å; L133-V164 HydrophobicContact CD2-CG1 4.47Å; I143-V164 HydrophobicContact CG2-CG2 3.98Å; S144-V164 WeakPolarHBondContact O-CA 3.21Å; V145-V164 HydrophobicContact CG2-CB 4.36Å; V145-V164 HydrophobicContact CG2-CG2 4.1Å; V164-T170 WeakPolarHBondContact O-CA 3.12Å; V164-T170 WeakPolarHBondContact O-CG2 3.48Å; V164-I171 HydrophobicContact CG1-CB 4.07Å; V164-I171 WeakPolarHBondContact CG1-O 3.41Å; V164-I171 PolarHBondContact N-O 3.16Å; V164-I171 PolarHBondContact O-N 3Å; V164-F173 HydrophobicContact CG1-CE2 4.17Å
165T98.3Very high94.1Very high10 Ų1033 Ų336%0.06118%0.177CC..EExtended strand (participates in β ladder)trans-145.7149.7-172.1-177.70000112.8I143 S144 G167 T169 T170I143-T165 CarbonylContact C-O 3.58Å; I143-T165 WeakPolarHBondContact CA-O 3.39Å; S144-T165 PolarHBondContact N-O 3.13Å; S144-T165 PolarHBondContact O-N 2.98Å; S144-T165 WeakPolarHBondContact OG-CG2 3.2Å; T165-G167 VanDerWaalsContact C-N 3.32Å; T165-G167 PolarHBondContact OG1-N 3.27Å; T165-T169 VanDerWaalsContact CA-O 3.25Å; T165-T169 WeakPolarHBondContact CA-O 3.49Å; T165-T169 WeakPolarHBondContact CB-O 3.31Å; T165-T169 PolarHBondContact OG1-O 3.39Å; T165-T170 WeakPolarHBondContact CB-OG1 3.33Å; T165-T170 PolarHBondContact OG1-OG1 3.07Å
166D97.8Very high95.3Very high47 Ų4732.8 Ų32.825%0.25117%0.173SC..SBendtrans-92.210.5167.173.7-10.4000113.7L27 R30 G142 I143 K168 T169L27-D166 HydrophobicContact CD1-CB 4.16Å; R30-D166 IonicContact NH1-OD2 3.95Å; G142-D166 CarbonylContact O-C 3.58Å; G142-D166 WeakPolarHBondContact O-CA 3.44Å; I143-D166 HydrophobicContact CD1-CB 3.98Å; D166-K168 PolarHBondContact OD1-N 3.41Å; D166-T169 PolarHBondContact N-O 2.85Å; D166-T169 PolarHBondContact OD1-N 2.79Å
167G95.4Very high96.1Very high59 Ų5928.3 Ų28.361%0.60816%0.16SC*.SBendtrans94.3-14-175.900000114.3T165T165-G167 VanDerWaalsContact C-N 3.32Å; T165-G167 PolarHBondContact OG1-N 3.27Å
168K92Very high96.3Very high174 Ų17426.8 Ų26.876%0.75715%0.152SC*.SBendtrans-125.4-44.1178.3-64.4-178.5-177.6177.60113.1D166D166-K168 PolarHBondContact OD1-N 3.41Å
169T97.9Very high96.4Very high2 Ų227.2 Ų27.21%0.01215%0.148CC..  trans-110.5139.7178.4-66.30000108.8F20 A23 L24 L27 T165 D166F20-T169 HydrophobicContact CE2-CG2 4Å; A23-T169 HydrophobicContact CB-CG2 4.36Å; A23-T169 WeakPolarHBondContact CB-OG1 3.38Å; L24-T169 HydrophobicContact CD2-CG2 3.65Å; L24-T169 HydrophobicContact CG-CG2 4.14Å; L27-T169 HydrophobicContact CD2-CG2 3.94Å; T165-T169 VanDerWaalsContact CA-O 3.25Å; T165-T169 WeakPolarHBondContact CA-O 3.49Å; T165-T169 WeakPolarHBondContact CB-O 3.31Å; T165-T169 PolarHBondContact OG1-O 3.39Å; D166-T169 PolarHBondContact N-O 2.85Å; D166-T169 PolarHBondContact OD1-N 2.79Å
170T98.4Very high96.4Very high12 Ų1230.6 Ų30.67%0.07416%0.163CC..EExtended strand (participates in β ladder)trans-129140.8-177.7-51.40000110.2E112 H113 I114 A163 V164 T165 K172E112-T170 PolarHBondContact O-N 2.87Å; E112-T170 PolarHBondContact OE1-OG1 3.12Å; H113-T170 WeakPolarHBondContact CA-O 3.35Å; H113-T170 HydrophobicContact CB-CG2 4.45Å; H113-T170 WeakPolarHBondContact CB-O 3.45Å; I114-T170 PolarHBondContact N-O 3.28Å; A163-T170 HydrophobicContact CB-CG2 3.88Å; V164-T170 WeakPolarHBondContact O-CA 3.12Å; V164-T170 WeakPolarHBondContact O-CG2 3.48Å; T165-T170 WeakPolarHBondContact CB-OG1 3.33Å; T165-T170 PolarHBondContact OG1-OG1 3.07Å; T170-K172 HydrophobicContact CG2-CG 3.9Å
171I98.6Very high96.2Very high1 Ų131.1 Ų31.11%0.00517%0.165CC..EExtended strand (participates in β ladder)trans-114.3127.7164.7-61.4170.8000106.3L24 L27 S28 L33 I114 I116 V164 F173L24-I171 HydrophobicContact CD2-CD1 4.27Å; L24-I171 HydrophobicContact CD2-CG1 3.81Å; L27-I171 HydrophobicContact CD2-CD1 4.14Å; L27-I171 HydrophobicContact CD2-CG1 4.05Å; L27-I171 HydrophobicContact CG-CD1 4.27Å; S28-I171 WeakPolarHBondContact OG-CD1 3.34Å; L33-I171 HydrophobicContact CD2-CD1 4.02Å; L33-I171 HydrophobicContact CD2-CG2 4.42Å; I114-I171 HydrophobicContact CD1-CG1 4.26Å; I114-I171 HydrophobicContact CD1-CG2 4.49Å; I114-I171 HydrophobicContact CG1-CB 4.48Å; I114-I171 HydrophobicContact CG1-CG1 4.09Å; I114-I171 HydrophobicContact CG1-CG2 4.32Å; I116-I171 HydrophobicContact CG1-CG2 4.18Å; V164-I171 HydrophobicContact CG1-CB 4.07Å; V164-I171 WeakPolarHBondContact CG1-O 3.41Å; V164-I171 PolarHBondContact N-O 3.16Å; V164-I171 PolarHBondContact O-N 3Å; I171-F173 HydrophobicContact CG2-CE1 4.37Å; I171-F173 HydrophobicContact CG2-CE2 4.02Å; I171-F173 HydrophobicContact CG2-CZ 3.84Å
172K98.6Very high95.7Very high34 Ų3431.9 Ų31.915%0.14817%0.169CC..EExtended strand (participates in β ladder)trans-112.8153.8175-48.5-165-153.2139.80111.7H113 I114 E115 I116 T161 L162 A163 T170H113-K172 VanDerWaalsContact CD2-CE 3.45Å; H113-K172 WeakPolarHBondContact CD2-CE 3.29Å; H113-K172 PolarHBondContact CD2-NZ 3.13Å; H113-K172 WeakPolarHBondContact NE2-CE 3.48Å; H113-K172 PolarHBondContact NE2-NZ 3.4Å; I114-K172 PolarHBondContact O-N 2.96Å; E115-K172 WeakPolarHBondContact CA-O 3.43Å; E115-K172 HydrophobicContact CB-CB 4.47Å; E115-K172 HydrophobicContact CG-CB 3.99Å; E115-K172 HydrophobicContact CG-CD 4.33Å; E115-K172 HydrophobicContact CG-CG 4.37Å; E115-K172 WeakPolarHBondContact OE1-CD 3.2Å; E115-K172 IonicContact OE1-NZ 2.75Å; E115-K172 PolarHBondContact OE1-NZ 3.07Å; I116-K172 PolarHBondContact N-O 2.87Å; T161-K172 HydrophobicContact CG2-CB 3.81Å; T161-K172 HydrophobicContact CG2-CD 3.73Å; T161-K172 HydrophobicContact CG2-CG 4.35Å; L162-K172 CarbonylContact O-C 3.58Å; L162-K172 VanDerWaalsContact O-CA 3.22Å; L162-K172 WeakPolarHBondContact O-CA 3.36Å; A163-K172 HydrophobicContact CB-CD 4.15Å; A163-K172 HydrophobicContact CB-CG 3.85Å; T170-K172 HydrophobicContact CG2-CG 3.9Å
173F98.5Very high95.2Very high0 Ų034.1 Ų34.10%019%0.188CC..EExtended strand (participates in β ladder)trans-126.8137.3175.3-54.9-88.1000109.6L33 L38 I116 L118 L125 A129 L132 T161 L162 V164 I171L33-F173 HydrophobicContact CD1-CZ 4.12Å; L33-F173 HydrophobicContact CD2-CZ 3.9Å; L38-F173 HydrophobicContact CD1-CE1 4.25Å; I116-F173 HydrophobicContact CB-CD1 3.75Å; I116-F173 HydrophobicContact CB-CE1 4.08Å; I116-F173 HydrophobicContact CG1-CD1 4.43Å; I116-F173 HydrophobicContact CG1-CE1 4.32Å; I116-F173 HydrophobicContact CG2-CD1 3.82Å; I116-F173 HydrophobicContact CG2-CE1 4.06Å; I116-F173 VanDerWaalsContact O-CA 3.31Å; I116-F173 WeakPolarHBondContact O-CA 3.24Å; L118-F173 HydrophobicContact CD1-CB 3.74Å; L118-F173 HydrophobicContact CD1-CD1 3.55Å; L118-F173 HydrophobicContact CD1-CE1 4.4Å; L118-F173 HydrophobicContact CD1-CG 3.87Å; L118-F173 HydrophobicContact CD2-CD1 4.17Å; L118-F173 HydrophobicContact CG-CB 4.13Å; L118-F173 HydrophobicContact CG-CD1 3.76Å; L118-F173 HydrophobicContact CG-CG 4.35Å; L125-F173 HydrophobicContact CD2-CB 4.45Å; A129-F173 HydrophobicContact CB-CB 3.86Å; A129-F173 HydrophobicContact CB-CD2 3.94Å; A129-F173 HydrophobicContact CB-CG 3.92Å; L132-F173 HydrophobicContact CD1-CD1 4.48Å; L132-F173 HydrophobicContact CD1-CE1 4.08Å; T161-F173 CarbonylContact C-O 3.6Å; T161-F173 VanDerWaalsContact CA-O 3.27Å; T161-F173 WeakPolarHBondContact CA-O 3.41Å; L162-F173 HydrophobicContact CD1-CD2 4.01Å; L162-F173 HydrophobicContact CD1-CE2 4.48Å; L162-F173 PolarHBondContact N-O 2.83Å; L162-F173 PolarHBondContact O-N 2.99Å; V164-F173 HydrophobicContact CG1-CE2 4.17Å; I171-F173 HydrophobicContact CG2-CE1 4.37Å; I171-F173 HydrophobicContact CG2-CE2 4.02Å; I171-F173 HydrophobicContact CG2-CZ 3.84Å
174H97.6Very high94.7Very high1 Ų134.4 Ų34.41%0.00519%0.189CC..EExtended strand (participates in β ladder)trans-148.1164177.560-172.3000110.7D41 H42 E115 I116 V117 L118 N159 W176D41-H174 IonicContact OD2-CE1 3Å; D41-H174 PolarHBondContact OD2-CE1 3.11Å; D41-H174 IonicContact OD2-NE2 3.23Å; D41-H174 PolarHBondContact OD2-NE2 3.45Å; D41-H174 VanDerWaalsContact OD2-NE2 3.14Å; H42-H174 AromaticContact CE1-CE1 3.89Å; E115-H174 IonicContact OE2-CE1 3.29Å; E115-H174 PolarHBondContact OE2-CE1 3.31Å; E115-H174 VanDerWaalsContact OE2-CE1 3.23Å; E115-H174 IonicContact OE2-CG 3.31Å; E115-H174 IonicContact OE2-ND1 2.68Å; E115-H174 PolarHBondContact OE2-ND1 3.32Å; I116-H174 PolarHBondContact O-CD2 2.74Å; I116-H174 VanDerWaalsContact O-CD2 3.24Å; I116-H174 PolarHBondContact O-N 3.33Å; V117-H174 CarbonylContact C-O 3.57Å; V117-H174 WeakPolarHBondContact CA-O 3.5Å; L118-H174 PolarHBondContact N-O 2.92Å; N159-H174 WeakPolarHBondContact OD1-CB 3.27Å; H174-W176 PolarHBondContact CD2-O 3.46Å; H174-W176 PolarHBondContact CE1-O 3.15Å; H174-W176 PolarHBondContact NE2-O 3.15Å
175P96.9Very high94Very high4 Ų436.6 Ų36.63%0.02620%0.2CC..SBendtrans-83.7-16.7-173.124.8-23.8000115.2P122 N159 P160P122-P175 HydrophobicContact CB-CB 4.45Å; P122-P175 HydrophobicContact CB-CG 4Å; P122-P175 HydrophobicContact CG-CB 4.2Å; P122-P175 HydrophobicContact CG-CG 4.09Å; N159-P175 WeakPolarHBondContact OD1-CD 3.37Å; P160-P175 HydrophobicContact CG-CG 4.29Å; P160-P175 WeakPolarHBondContact O-CD 3.27Å
176W95.8Very high93Very high62 Ų6243.1 Ų43.124%0.23523%0.229CC..SBendtrans-126.7145.6-171.9-46.8108000111.2P122 L157 P158 H174 E180 I181P122-W176 HydrophobicContact CG-CZ2 3.69Å; L157-W176 HydrophobicContact CD1-CD2 3.94Å; L157-W176 HydrophobicContact CD1-CE3 4.24Å; L157-W176 HydrophobicContact CD1-CG 4.19Å; L157-W176 HydrophobicContact CD2-CZ2 4.19Å; P158-W176 PolarHBondContact O-NE1 3.36Å; H174-W176 PolarHBondContact CD2-O 3.46Å; H174-W176 PolarHBondContact CE1-O 3.15Å; H174-W176 PolarHBondContact NE2-O 3.15Å; W176-E180 HydrophobicContact CB-CB 4.41Å; W176-I181 HydrophobicContact CB-CD1 4.25Å; W176-I181 HydrophobicContact CB-CG1 3.86Å
177S96.2Very high91.2Very high21 Ų2145.1 Ų45.115%0.14725%0.247CC..  trans-71157.7165.358.60000111.9D41 E179 E180 I181D41-S177 WeakPolarHBondContact OD1-CA 3.36Å; D41-S177 WeakPolarHBondContact OD1-CB 3.48Å; S177-E179 VanDerWaalsContact C-N 3.27Å; S177-E179 PolarHBondContact O-N 2.92Å; S177-E180 PolarHBondContact N-OE2 3.38Å; S177-E180 PolarHBondContact O-N 3.18Å; S177-E180 VanDerWaalsContact O-N 3.16Å; S177-E180 WeakPolarHBondContact OG-CB 3.41Å; S177-E180 VanDerWaalsContact OG-CD 3.23Å; S177-E180 WeakPolarHBondContact OG-CG 3.31Å; S177-E180 PolarHBondContact OG-N 2.9Å; S177-E180 PolarHBondContact OG-OE2 2.84Å; S177-I181 WeakPolarHBondContact O-CG1 3.38Å; S177-I181 PolarHBondContact O-N 2.8Å
178I92.1Very high89Confident15 Ų1549.2 Ų49.28%0.07728%0.275CS..Hα-helixtrans-57.1-41172.7-75.5-54.7000111.5D41 H42 L67 L79 I95 E180 I181 V182D41-I178 PolarHBondContact OD1-N 2.72Å; D41-I178 WeakPolarHBondContact OD2-CG1 3.28Å; D41-I178 PolarHBondContact OD2-N 3.31Å; H42-I178 WeakPolarHBondContact ND1-CG1 3.5Å; L67-I178 HydrophobicContact CD1-CG2 4.22Å; L79-I178 HydrophobicContact CD1-CD1 3.64Å; L79-I178 HydrophobicContact CD1-CG1 4.11Å; L79-I178 HydrophobicContact CD1-CG2 3.79Å; L79-I178 HydrophobicContact CD2-CD1 4.29Å; L79-I178 HydrophobicContact CD2-CG1 4.14Å; L79-I178 HydrophobicContact CD2-CG2 4.49Å; I95-I178 HydrophobicContact CD1-CB 3.99Å; I95-I178 HydrophobicContact CD1-CG2 4.05Å; I95-I178 HydrophobicContact CG2-CG2 4.41Å; I178-E180 VanDerWaalsContact C-N 3.32Å; I178-E180 PolarHBondContact O-N 3.05Å; I178-I181 HydrophobicContact CD1-CD1 4.38Å; I178-I181 PolarHBondContact O-N 3.24Å; I178-V182 HydrophobicContact CG2-CG2 4.18Å; I178-V182 WeakPolarHBondContact O-CG2 3.45Å; I178-V182 PolarHBondContact O-N 3.06Å
179E92Very high88.8Confident76 Ų7643 Ų4336%0.35525%0.251SS..Hα-helixtrans-63.2-37.6177.7-73.5109149.900112.8K81 I95 S177 A183K81-E179 IonicContact NZ-OE1 3.94Å; K81-E179 PolarHBondContact NZ-OE1 3.36Å; I95-E179 HydrophobicContact CD1-CG 4.32Å; I95-E179 WeakPolarHBondContact CD1-OE2 3.44Å; S177-E179 VanDerWaalsContact C-N 3.27Å; S177-E179 PolarHBondContact O-N 2.92Å; E179-A183 VanDerWaalsContact O-CB 3.23Å; E179-A183 WeakPolarHBondContact O-CB 3.29Å; E179-A183 PolarHBondContact O-N 3.41Å
180E93.3Very high88.3Confident92 Ų9245.2 Ų45.243%0.4326%0.264SS..Hα-helixtrans-66.2-41174.4-74.1165.3139.400111.8W176 S177 I178 A183 S184W176-E180 HydrophobicContact CB-CB 4.41Å; S177-E180 PolarHBondContact N-OE2 3.38Å; S177-E180 PolarHBondContact O-N 3.18Å; S177-E180 VanDerWaalsContact O-N 3.16Å; S177-E180 WeakPolarHBondContact OG-CB 3.41Å; S177-E180 VanDerWaalsContact OG-CD 3.23Å; S177-E180 WeakPolarHBondContact OG-CG 3.31Å; S177-E180 PolarHBondContact OG-N 2.9Å; S177-E180 PolarHBondContact OG-OE2 2.84Å; I178-E180 VanDerWaalsContact C-N 3.32Å; I178-E180 PolarHBondContact O-N 3.05Å; E180-A183 PolarHBondContact O-N 3.46Å; E180-S184 WeakPolarHBondContact O-CB 3.37Å; E180-S184 PolarHBondContact O-N 3.32Å
181I89.4Confident87.8Confident26 Ų2647 Ų4713%0.13327%0.274CS..Hα-helixtrans-60.9-52.8175.6-67.5170.4000109.9N159 W176 S177 I178 A183 S184 E185N159-I181 WeakPolarHBondContact ND2-CD1 3.38Å; W176-I181 HydrophobicContact CB-CD1 4.25Å; W176-I181 HydrophobicContact CB-CG1 3.86Å; S177-I181 WeakPolarHBondContact O-CG1 3.38Å; S177-I181 PolarHBondContact O-N 2.8Å; I178-I181 HydrophobicContact CD1-CD1 4.38Å; I178-I181 PolarHBondContact O-N 3.24Å; I181-A183 VanDerWaalsContact C-N 3.34Å; I181-A183 PolarHBondContact O-N 2.92Å; I181-S184 WeakPolarHBondContact O-CB 3.38Å; I181-S184 PolarHBondContact O-N 3.2Å; I181-S184 VanDerWaalsContact O-N 3.11Å; I181-S184 PolarHBondContact O-OG 3.33Å; I181-E185 WeakPolarHBondContact O-CG 3.34Å; I181-E185 PolarHBondContact O-N 3.16Å
182V85.8Confident87.1Confident19 Ų1949.7 Ų49.712%0.11529%0.29CS..Hα-helixtrans-60.4-42.9-179.8172.80000111.3I178 S184 E185 Q186I178-V182 HydrophobicContact CG2-CG2 4.18Å; I178-V182 WeakPolarHBondContact O-CG2 3.45Å; I178-V182 PolarHBondContact O-N 3.06Å; V182-S184 VanDerWaalsContact C-N 3.31Å; V182-S184 PolarHBondContact O-N 3.04Å; V182-E185 PolarHBondContact O-N 3.22Å; V182-Q186 WeakPolarHBondContact O-CG 3.21Å; V182-Q186 PolarHBondContact O-N 3.46Å
183A87.9Confident86.4Confident49 Ų4950.7 Ų50.741%0.40530%0.299SS..Hα-helixtrans-62.6-38.2176.600000112.2E179 E180 I181 E185 Q186 S187E179-A183 VanDerWaalsContact O-CB 3.23Å; E179-A183 WeakPolarHBondContact O-CB 3.29Å; E179-A183 PolarHBondContact O-N 3.41Å; E180-A183 PolarHBondContact O-N 3.46Å; I181-A183 VanDerWaalsContact C-N 3.34Å; I181-A183 PolarHBondContact O-N 2.92Å; A183-E185 VanDerWaalsContact C-N 3.28Å; A183-E185 PolarHBondContact O-N 2.92Å; A183-Q186 PolarHBondContact O-N 3.04Å; A183-S187 PolarHBondContact O-N 2.94Å; A183-S187 PolarHBondContact O-OG 3.28Å
184S88Confident85.6Confident19 Ų1954.1 Ų54.113%0.13332%0.319CS..Hα-helixtrans-63.1-35.8177.8830000112.2R156 E180 I181 V182R156-S184 WeakPolarHBondContact CD-O 3.37Å; R156-S184 PolarHBondContact NE-O 3.45Å; R156-S184 VanDerWaalsContact NE-O 3.09Å; R156-S184 PolarHBondContact NH1-O 3.2Å; E180-S184 WeakPolarHBondContact O-CB 3.37Å; E180-S184 PolarHBondContact O-N 3.32Å; I181-S184 WeakPolarHBondContact O-CB 3.38Å; I181-S184 PolarHBondContact O-N 3.2Å; I181-S184 VanDerWaalsContact O-N 3.11Å; I181-S184 PolarHBondContact O-OG 3.33Å; V182-S184 VanDerWaalsContact C-N 3.31Å; V182-S184 PolarHBondContact O-N 3.04Å
185E82.6Confident84.8Confident46 Ų4657.9 Ų57.922%0.21534%0.341CS..Hα-helixtrans-76.8-32.9-178.1-67.2178.6168.900112.6H154 R156 I181 V182 A183H154-E185 HydrophobicContact CB-CG 4.25Å; R156-E185 PolarHBondContact NH2-O 3.18Å; I181-E185 WeakPolarHBondContact O-CG 3.34Å; I181-E185 PolarHBondContact O-N 3.16Å; V182-E185 PolarHBondContact O-N 3.22Å; A183-E185 VanDerWaalsContact C-N 3.28Å; A183-E185 PolarHBondContact O-N 2.92Å
186Q77.8Confident83.8Confident147 Ų14762 Ų6269%0.68737%0.366SS*.Hα-helixtrans-77.8-19.1179-68.6-179.89.500114.1V182 A183 A188V182-Q186 WeakPolarHBondContact O-CG 3.21Å; V182-Q186 PolarHBondContact O-N 3.46Å; A183-Q186 PolarHBondContact O-N 3.04Å; Q186-A188 PolarHBondContact O-N 3.23Å
187S60.7Low82.8Confident89 Ų8962 Ų6262%0.62238%0.376SS*.  trans-8142.9-173.7-57.40000113.7R156 A183R156-S187 VanDerWaalsContact NH1-C 3.27Å; R156-S187 PolarHBondContact NH1-O 3.12Å; A183-S187 PolarHBondContact O-N 2.94Å; A183-S187 PolarHBondContact O-OG 3.28Å
188A48.5Very low81.6Confident145 Ų14565.7 Ų65.7100%1.19840%0.397SS*.  trans-99.50171.900000112.2Q186Q186-A188 PolarHBondContact O-N 3.23Å

Retrieved 188 of 188 residues in 123.6 ms (Link to these results)

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