A0A077YWY0_TRITR Loading...

Carbonic anhydrase

Reversible hydration of carbon dioxide.

AlphaFold DB , UniProt , Accession A0A077YWY0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 263 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
1M60.3Low89.4Confident181 Ų18165.9 Ų65.989%0.89237%0.368SS*.  0141.60-99.4-177.9-82.700108.8N8 Y18M1-N8 HydrophobicContact SD-CB 4.31Å; M1-Y18 PolarHBondContact O-OH 3.13Å
2A87.2Confident89.7Confident78 Ų7868.3 Ų68.365%0.64540%0.402SS*.  trans-67.614617000000110.1N8A2-N8 PolarHBondContact O-ND2 3.37Å; A2-N8 VanDerWaalsContact O-ND2 3.16Å
3W94Very high90.1Very high64 Ų6464.5 Ų64.524%0.24238%0.383CS..  trans-77156.1175.565.5-89.1000111.3Y5 W14 Y18 H62 T199 P200W3-Y5 AromaticContact CH2-CE2 3.99Å; W3-Y5 HydrophobicContact CH2-CE2 3.99Å; W3-Y5 AromaticContact CZ3-CD2 3.89Å; W3-Y5 HydrophobicContact CZ3-CD2 3.89Å; W3-Y5 AromaticContact CZ3-CE2 3.58Å; W3-Y5 HydrophobicContact CZ3-CE2 3.58Å; W3-W14 HydrophobicContact CE3-CH2 4.26Å; W3-W14 AromaticContact CE3-CZ2 3.57Å; W3-W14 HydrophobicContact CE3-CZ2 3.57Å; W3-W14 HydrophobicContact CZ3-CH2 4.12Å; W3-W14 AromaticContact CZ3-CZ2 3.78Å; W3-W14 HydrophobicContact CZ3-CZ2 3.78Å; W3-Y18 HydrophobicContact CB-CE2 3.85Å; W3-Y18 PolarHBondContact N-OH 2.93Å; W3-H62 AromaticContact CD2-NE2 3.98Å; W3-H62 AromaticContact CE3-CD2 3.58Å; W3-H62 AromaticContact CE3-NE2 3.89Å; W3-H62 HydrophobicContact CH2-CB 4.09Å; W3-H62 AromaticContact CH2-CD2 3.29Å; W3-H62 WeakPolarHBondContact CH2-CD2 3.3Å; W3-H62 AromaticContact CH2-CG 3.91Å; W3-H62 AromaticContact CZ2-CD2 3.77Å; W3-H62 AromaticContact CZ3-CD2 3.23Å; W3-H62 WeakPolarHBondContact CZ3-CD2 3.4Å; W3-H62 PolarHBondContact O-NE2 3.13Å; W3-T199 HydrophobicContact CH2-CG2 3.38Å; W3-T199 HydrophobicContact CZ2-CG2 4.08Å; W3-T199 HydrophobicContact CZ3-CG2 3.77Å; W3-P200 HydrophobicContact CB-CB 4.01Å; W3-P200 HydrophobicContact CB-CG 3.64Å; W3-P200 HydrophobicContact CD2-CB 4.31Å; W3-P200 HydrophobicContact CD2-CG 3.92Å; W3-P200 HydrophobicContact CE3-CG 4.19Å; W3-P200 HydrophobicContact CG-CB 3.79Å; W3-P200 HydrophobicContact CG-CG 3.65Å
4S94.1Very high90.5Very high6 Ų660.4 Ų60.44%0.04236%0.358CS..  trans-149.5153.7174.7-179.40000109.5W6 E7 G10 W14S4-W6 VanDerWaalsContact C-N 3.32Å; S4-W6 PolarHBondContact OG-N 3.22Å; S4-E7 PolarHBondContact OG-N 2.58Å; S4-G10 CarbonylContact O-C 3.22Å; S4-G10 WeakPolarHBondContact O-CA 3.48Å; S4-W14 PolarHBondContact O-NE1 3.37Å
5Y95.6Very high90.7Very high17 Ų1758.4 Ų58.47%0.06735%0.351CS..SBendtrans-71.7-31.1168.5-74.7-79.1000111.5W3 G10 V11 W14 H62 H94 T199 N244W3-Y5 AromaticContact CH2-CE2 3.99Å; W3-Y5 HydrophobicContact CH2-CE2 3.99Å; W3-Y5 AromaticContact CZ3-CD2 3.89Å; W3-Y5 HydrophobicContact CZ3-CD2 3.89Å; W3-Y5 AromaticContact CZ3-CE2 3.58Å; W3-Y5 HydrophobicContact CZ3-CE2 3.58Å; Y5-G10 WeakPolarHBondContact O-CA 3.46Å; Y5-V11 HydrophobicContact CD1-CG2 3.79Å; Y5-V11 HydrophobicContact CE1-CG2 4.5Å; Y5-W14 AromaticContact CD1-CH2 3.83Å; Y5-W14 HydrophobicContact CD1-CH2 3.83Å; Y5-W14 AromaticContact CD1-CZ2 3.87Å; Y5-W14 HydrophobicContact CD1-CZ2 3.87Å; Y5-W14 AromaticContact CE1-CH2 3.47Å; Y5-W14 HydrophobicContact CE1-CH2 3.47Å; Y5-W14 VanDerWaalsContact CE1-CH2 3.47Å; Y5-W14 AromaticContact CE1-CZ2 3.98Å; Y5-W14 HydrophobicContact CE1-CZ2 3.98Å; Y5-W14 HydrophobicContact CG-CZ2 4.29Å; Y5-W14 AromaticContact CZ-CH2 3.97Å; Y5-H62 HydrophobicContact CD2-CB 4.3Å; Y5-H62 HydrophobicContact CE2-CB 4.23Å; Y5-H94 PolarHBondContact OH-CE1 3.46Å; Y5-H94 PolarHBondContact OH-ND1 3.34Å; Y5-T199 HydrophobicContact CE2-CG2 4.43Å; Y5-T199 WeakPolarHBondContact OH-CG2 3.39Å; Y5-N244 HydrophobicContact CD2-CB 3.79Å; Y5-N244 VanDerWaalsContact CE1-C 3.42Å; Y5-N244 WeakPolarHBondContact CE1-O 3.34Å; Y5-N244 HydrophobicContact CE2-CB 3.87Å; Y5-N244 HydrophobicContact CG-CB 4.18Å; Y5-N244 VanDerWaalsContact CZ-O 3.29Å; Y5-N244 PolarHBondContact OH-O 3.26Å
6W94.1Very high90.9Very high88 Ų8860.4 Ų60.433%0.33337%0.369SS..SBendtrans-113.9-39.5-168.9-44.8-84.2000113S4 G61 M241 I242 N244S4-W6 VanDerWaalsContact C-N 3.32Å; S4-W6 PolarHBondContact OG-N 3.22Å; W6-G61 VanDerWaalsContact CZ3-O 3.29Å; W6-G61 WeakPolarHBondContact CZ3-O 3.12Å; W6-M241 HydrophobicContact CH2-CG 3.88Å; W6-M241 HydrophobicContact CZ2-CG 4.2Å; W6-I242 PolarHBondContact NE1-O 3.22Å; W6-N244 HydrophobicContact CH2-CB 4.07Å; W6-N244 HydrophobicContact CZ2-CB 3.77Å
7E91.9Very high91.1Very high112 Ų11262.1 Ų62.152%0.52338%0.375SS..SBendtrans-94.4169.8-174.9-57.1176.9162.200111.8S4 G9 G10S4-E7 PolarHBondContact OG-N 2.58Å; E7-G9 PolarHBondContact O-N 3.09Å; E7-G10 WeakPolarHBondContact O-CA 3.27Å; E7-G10 PolarHBondContact O-N 2.76Å
8N89.7Confident91.4Very high81 Ų8161.4 Ų61.443%0.43337%0.365SS..THydrogen-bonded Turntrans55.936.4173.9-54.3-36.9000113.8M1 A2 G10 A13M1-N8 HydrophobicContact SD-CB 4.31Å; A2-N8 PolarHBondContact O-ND2 3.37Å; A2-N8 VanDerWaalsContact O-ND2 3.16Å; N8-G10 VanDerWaalsContact C-N 3.27Å; N8-A13 VanDerWaalsContact O-CB 3.29Å; N8-A13 WeakPolarHBondContact O-CB 3.31Å
9G89Confident91.5Very high58 Ų5863.4 Ų63.460%0.59838%0.38SS*.THydrogen-bonded Turntrans81.52.2-175.400000114.5E7 A13E7-G9 PolarHBondContact O-N 3.09Å; G9-A13 PolarHBondContact O-N 3.13Å
10G93Very high91.7Very high6 Ų663.5 Ų63.56%0.06238%0.384CS..G310 helixtrans58.2-151.7175.600000113S4 Y5 E7 N8 A12 A13 W14S4-G10 CarbonylContact O-C 3.22Å; S4-G10 WeakPolarHBondContact O-CA 3.48Å; Y5-G10 WeakPolarHBondContact O-CA 3.46Å; E7-G10 WeakPolarHBondContact O-CA 3.27Å; E7-G10 PolarHBondContact O-N 2.76Å; N8-G10 VanDerWaalsContact C-N 3.27Å; G10-A12 PolarHBondContact O-N 3.31Å; G10-A13 PolarHBondContact O-N 2.86Å; G10-A13 VanDerWaalsContact O-N 3.09Å; G10-W14 PolarHBondContact O-NE1 3.13Å
11V94.6Very high92Very high34 Ų3460.8 Ų60.821%0.20637%0.368CS..G310 helixtrans-58.3-33-178.4-173.80000112.9Y5 A13 W14 R246Y5-V11 HydrophobicContact CD1-CG2 3.79Å; Y5-V11 HydrophobicContact CE1-CG2 4.5Å; V11-A13 PolarHBondContact O-N 3.46Å; V11-W14 HydrophobicContact CB-CD2 4.41Å; V11-W14 HydrophobicContact CB-CZ2 4.47Å; V11-W14 HydrophobicContact CG1-CD2 4.1Å; V11-W14 HydrophobicContact CG1-CE3 3.87Å; V11-W14 HydrophobicContact CG1-CH2 4.4Å; V11-W14 HydrophobicContact CG1-CZ3 4.02Å; V11-W14 HydrophobicContact CG2-CH2 4.04Å; V11-W14 HydrophobicContact CG2-CZ2 3.84Å; V11-W14 HydrophobicContact CG2-CZ3 4.49Å; V11-W14 WeakPolarHBondContact O-CB 3.46Å; V11-W14 PolarHBondContact O-N 2.6Å; V11-W14 VanDerWaalsContact O-N 3.15Å; V11-R246 HydrophobicContact CG1-CG 3.91Å
12A93.4Very high93.6Very high94 Ų9458.9 Ų58.978%0.77736%0.355SS*.G310 helixtrans-63.5-26.6179.600000113.1G10G10-A12 PolarHBondContact O-N 3.31Å
13A94.3Very high94Very high20 Ų2056.6 Ų56.617%0.16534%0.338CS..G310 helixtrans-84.3-12.1178.800000113.7N8 G9 G10 V11 A15 S16 N17N8-A13 VanDerWaalsContact O-CB 3.29Å; N8-A13 WeakPolarHBondContact O-CB 3.31Å; G9-A13 PolarHBondContact O-N 3.13Å; G10-A13 PolarHBondContact O-N 2.86Å; G10-A13 VanDerWaalsContact O-N 3.09Å; V11-A13 PolarHBondContact O-N 3.46Å; A13-A15 PolarHBondContact O-N 3.21Å; A13-S16 PolarHBondContact O-N 3.23Å; A13-N17 PolarHBondContact O-N 3.42Å; A13-N17 PolarHBondContact O-ND2 3.41Å
14W95.8Very high94.1Very high6 Ų660.2 Ų60.22%0.02336%0.362CS..Hα-helixtrans-62.8-43.5-172-67.33.8000112.5W3 S4 Y5 G10 V11 S16 N17 Y18 T198 T199 P200 R246W3-W14 HydrophobicContact CE3-CH2 4.26Å; W3-W14 AromaticContact CE3-CZ2 3.57Å; W3-W14 HydrophobicContact CE3-CZ2 3.57Å; W3-W14 HydrophobicContact CZ3-CH2 4.12Å; W3-W14 AromaticContact CZ3-CZ2 3.78Å; W3-W14 HydrophobicContact CZ3-CZ2 3.78Å; S4-W14 PolarHBondContact O-NE1 3.37Å; Y5-W14 AromaticContact CD1-CH2 3.83Å; Y5-W14 HydrophobicContact CD1-CH2 3.83Å; Y5-W14 AromaticContact CD1-CZ2 3.87Å; Y5-W14 HydrophobicContact CD1-CZ2 3.87Å; Y5-W14 AromaticContact CE1-CH2 3.47Å; Y5-W14 HydrophobicContact CE1-CH2 3.47Å; Y5-W14 VanDerWaalsContact CE1-CH2 3.47Å; Y5-W14 AromaticContact CE1-CZ2 3.98Å; Y5-W14 HydrophobicContact CE1-CZ2 3.98Å; Y5-W14 HydrophobicContact CG-CZ2 4.29Å; Y5-W14 AromaticContact CZ-CH2 3.97Å; G10-W14 PolarHBondContact O-NE1 3.13Å; V11-W14 HydrophobicContact CB-CD2 4.41Å; V11-W14 HydrophobicContact CB-CZ2 4.47Å; V11-W14 HydrophobicContact CG1-CD2 4.1Å; V11-W14 HydrophobicContact CG1-CE3 3.87Å; V11-W14 HydrophobicContact CG1-CH2 4.4Å; V11-W14 HydrophobicContact CG1-CZ3 4.02Å; V11-W14 HydrophobicContact CG2-CH2 4.04Å; V11-W14 HydrophobicContact CG2-CZ2 3.84Å; V11-W14 HydrophobicContact CG2-CZ3 4.49Å; V11-W14 WeakPolarHBondContact O-CB 3.46Å; V11-W14 PolarHBondContact O-N 2.6Å; V11-W14 VanDerWaalsContact O-N 3.15Å; W14-S16 PolarHBondContact O-N 3.48Å; W14-N17 PolarHBondContact O-N 3.13Å; W14-Y18 WeakPolarHBondContact O-CA 3.38Å; W14-Y18 WeakPolarHBondContact O-CB 3.06Å; W14-Y18 WeakPolarHBondContact O-CD2 3.46Å; W14-Y18 PolarHBondContact O-N 2.99Å; W14-T198 VanDerWaalsContact CZ3-O 3.26Å; W14-T198 WeakPolarHBondContact CZ3-O 3.3Å; W14-T199 HydrophobicContact CH2-CG2 4.49Å; W14-P200 HydrophobicContact CB-CG 4.28Å; W14-P200 HydrophobicContact CD2-CG 3.5Å; W14-P200 HydrophobicContact CE3-CG 3.85Å; W14-P200 HydrophobicContact CG-CG 3.72Å; W14-P200 HydrophobicContact CZ2-CG 4.39Å; W14-P200 HydrophobicContact CZ3-CG 4.41Å; W14-R246 HydrophobicContact CZ3-CB 4.2Å; W14-R246 HydrophobicContact CZ3-CG 3.89Å
15A93.5Very high94.3Very high31 Ų3164 Ų6426%0.25638%0.376SS..Hα-helixtrans-62.8-26.8178.700000114A13 K22A13-A15 PolarHBondContact O-N 3.21Å; A15-K22 HydrophobicContact CB-CD 4.46Å; A15-K22 HydrophobicContact CB-CG 3.75Å; A15-K22 WeakPolarHBondContact O-CE 3.29Å
16S93.9Very high94.4Very high91 Ų9163.3 Ų63.364%0.63637%0.373SS*.Hα-helixtrans-78.2-38.3175.8-61.20000111.8A13 W14A13-S16 PolarHBondContact O-N 3.23Å; W14-S16 PolarHBondContact O-N 3.48Å
17N94.2Very high94.6Very high89 Ų8959.1 Ų59.148%0.47636%0.357SS..Hα-helixtrans-88.9-24.8-175.8-65.4-30000113.5A13 W14A13-N17 PolarHBondContact O-N 3.42Å; A13-N17 PolarHBondContact O-ND2 3.41Å; W14-N17 PolarHBondContact O-N 3.13Å
18Y96Very high95Very high49 Ų4953.8 Ų53.819%0.19233%0.332CS..  trans-132.390.1-176.6-54.3-84.9000108.4M1 W3 W14 S20 A21 P200 P201M1-Y18 PolarHBondContact O-OH 3.13Å; W3-Y18 HydrophobicContact CB-CE2 3.85Å; W3-Y18 PolarHBondContact N-OH 2.93Å; W14-Y18 WeakPolarHBondContact O-CA 3.38Å; W14-Y18 WeakPolarHBondContact O-CB 3.06Å; W14-Y18 WeakPolarHBondContact O-CD2 3.46Å; W14-Y18 PolarHBondContact O-N 2.99Å; Y18-S20 PolarHBondContact O-N 3.43Å; Y18-S20 VanDerWaalsContact O-N 3.07Å; Y18-A21 VanDerWaalsContact O-CB 3.27Å; Y18-A21 WeakPolarHBondContact O-CB 3.37Å; Y18-A21 PolarHBondContact O-N 3.2Å; Y18-P200 HydrophobicContact CD1-CB 3.95Å; Y18-P200 HydrophobicContact CD2-CB 3.62Å; Y18-P200 HydrophobicContact CD2-CG 3.89Å; Y18-P200 HydrophobicContact CE1-CB 3.94Å; Y18-P200 HydrophobicContact CE2-CB 3.64Å; Y18-P200 HydrophobicContact CE2-CG 3.93Å; Y18-P200 HydrophobicContact CG-CB 3.79Å; Y18-P200 HydrophobicContact CG-CG 4.47Å; Y18-P201 HydrophobicContact CD1-CB 4.08Å
19P94.8Very high95.4Very high100 Ų10049.9 Ų49.965%0.64931%0.312SS*.G310 helixtrans-54.9-31-173.5-29.836.4000114.6A21 K22P19-A21 PolarHBondContact O-N 2.91Å; P19-A21 VanDerWaalsContact O-N 3.16Å; P19-K22 WeakPolarHBondContact O-CB 3.47Å; P19-K22 PolarHBondContact O-N 3.47Å
20S95.3Very high95.8Very high65 Ų6549.4 Ų49.446%0.45530%0.295SS..G310 helixtrans-58.3-24.7175.3-59.50000113.4Y18 K22 G23 Q26 P201Y18-S20 PolarHBondContact O-N 3.43Å; Y18-S20 VanDerWaalsContact O-N 3.07Å; S20-K22 PolarHBondContact O-N 2.81Å; S20-K22 VanDerWaalsContact O-N 3.14Å; S20-G23 PolarHBondContact O-N 2.93Å; S20-Q26 PolarHBondContact O-NE2 3.05Å; S20-P201 VanDerWaalsContact CB-O 3.31Å; S20-P201 WeakPolarHBondContact CB-O 3.18Å
21A96.8Very high96.1Very high7 Ų749.1 Ų49.16%0.05829%0.292CS..G310 helixtrans-68.1-7.5174.900000114.2Y18 P19 C202Y18-A21 VanDerWaalsContact O-CB 3.27Å; Y18-A21 WeakPolarHBondContact O-CB 3.37Å; Y18-A21 PolarHBondContact O-N 3.2Å; P19-A21 PolarHBondContact O-N 2.91Å; P19-A21 VanDerWaalsContact O-N 3.16Å; A21-C202 HydrophobicContact CB-CB 3.67Å
22K95.4Very high96.2Very high141 Ų14152.7 Ų52.761%0.61331%0.31SS*.G310 helixtrans-93.47.9170.9-63178.5174.4166.60113.4A15 P19 S20A15-K22 HydrophobicContact CB-CD 4.46Å; A15-K22 HydrophobicContact CB-CG 3.75Å; A15-K22 WeakPolarHBondContact O-CE 3.29Å; P19-K22 WeakPolarHBondContact O-CB 3.47Å; P19-K22 PolarHBondContact O-N 3.47Å; S20-K22 PolarHBondContact O-N 2.81Å; S20-K22 VanDerWaalsContact O-N 3.14Å
23G95.5Very high96.3Very high29 Ų2954.2 Ų54.230%0.29931%0.305SS..  trans-61.2166.3179.900000113.7S20 Q26 E204S20-G23 PolarHBondContact O-N 2.93Å; G23-Q26 VanDerWaalsContact O-CG 3.26Å; G23-Q26 WeakPolarHBondContact O-CG 3.42Å; G23-E204 WeakPolarHBondContact CA-OE1 3.28Å
24N96.1Very high96.4Very high140 Ų14056.4 Ų56.475%0.74931%0.309SS*.THydrogen-bonded Turntrans-91-4.1-176.3-64.6-44.7000113.9E204N24-E204 PolarHBondContact N-OE1 2.84Å
25R97.3Very high96.4Very high85 Ų8560.1 Ų60.132%0.32133%0.329SS..THydrogen-bonded Turntrans-125.740.5179.9-57.6-177.6-68.3-170-3.4111.4E194 G195 S196 E204 R254R25-E194 IonicContact NH1-OE2 3.18Å; R25-E194 PolarHBondContact NH1-OE2 2.89Å; R25-G195 CarbonylContact O-C 3.54Å; R25-G195 WeakPolarHBondContact O-CA 3.45Å; R25-S196 PolarHBondContact O-N 3.05Å; R25-E204 WeakPolarHBondContact CA-OE1 3.48Å; R25-E204 HydrophobicContact CB-CG 4.19Å; R25-E204 IonicContact CZ-OE2 3.69Å; R25-E204 PolarHBondContact N-OE1 3Å; R25-E204 IonicContact NE-OE2 3.5Å; R25-E204 PolarHBondContact NE-OE2 3.14Å; R25-E204 IonicContact NH2-OE2 3.37Å; R25-E204 PolarHBondContact NH2-OE2 2.86Å; R25-R254 VanDerWaalsContact CA-CZ 3.48Å; R25-R254 HydrophobicContact CG-CG 4.04Å; R25-R254 PolarHBondContact O-NH1 3.47Å
26Q98.2Very high96.4Very high3 Ų365.7 Ų65.71%0.01435%0.347CS..  trans-73.9155.1-179.6-67.5-69.3-61.300112.8S20 G23 S196 C202 Q249 R254S20-Q26 PolarHBondContact O-NE2 3.05Å; G23-Q26 VanDerWaalsContact O-CG 3.26Å; G23-Q26 WeakPolarHBondContact O-CG 3.42Å; Q26-S196 WeakPolarHBondContact CA-OG 3.37Å; Q26-S196 PolarHBondContact OE1-OG 2.87Å; Q26-C202 PolarHBondContact NE2-O 3.47Å; Q26-C202 PolarHBondContact OE1-O 3.25Å; Q26-Q249 HydrophobicContact CB-CB 3.7Å; Q26-Q249 HydrophobicContact CB-CG 3.74Å; Q26-R254 PolarHBondContact O-NH1 3.26Å; Q26-R254 PolarHBondContact O-NH2 3.01Å
27S98.7Very high96.4Very high0 Ų063.3 Ų63.30%033%0.327CS..SBendtrans-124.7156.9175.8-66.30000110Y193 G195 S196 W208 R246S27-Y193 WeakPolarHBondContact CB-OH 3.46Å; S27-Y193 WeakPolarHBondContact OG-CE2 3.43Å; S27-Y193 PolarHBondContact OG-OH 3.45Å; S27-G195 WeakPolarHBondContact OG-CA 3.3Å; S27-S196 VanDerWaalsContact CB-O 3.3Å; S27-S196 WeakPolarHBondContact CB-O 3.34Å; S27-S196 PolarHBondContact N-OG 3.25Å; S27-S196 PolarHBondContact OG-N 2.7Å; S27-S196 VanDerWaalsContact OG-N 3.1Å; S27-W208 PolarHBondContact OG-NE1 3.34Å; S27-R246 WeakPolarHBondContact O-CD 3.5Å; S27-R246 VanDerWaalsContact O-CZ 3.3Å; S27-R246 PolarHBondContact O-NE 3.32Å; S27-R246 PolarHBondContact O-NH1 3.42Å
28P98.7Very high96Very high0 Ų070.6 Ų70.60%035%0.348CS..  cis-77.9166.91.834.9-37.7000111.7E104 T198 T248 Q249P28-E104 VanDerWaalsContact CB-C 3.43Å; P28-E104 HydrophobicContact CB-CB 3.92Å; P28-E104 WeakPolarHBondContact CB-O 3.23Å; P28-E104 HydrophobicContact CG-CB 3.82Å; P28-E104 WeakPolarHBondContact CG-O 3.3Å; P28-T198 HydrophobicContact CB-CG2 4.31Å; P28-T248 CarbonylContact O-C 3.52Å; P28-T248 WeakPolarHBondContact O-CA 3.47Å; P28-Q249 PolarHBondContact O-N 2.93Å
29V98.7Very high95.6Very high0 Ų070 Ų700%036%0.357CS..  trans-119.2166.1174-60.10000111.1I31 K106 Y193 L251V29-I31 HydrophobicContact CG2-CD1 3.65Å; V29-K106 PolarHBondContact O-N 2.86Å; V29-Y193 HydrophobicContact CG1-CE2 4.17Å; V29-Y193 HydrophobicContact CG2-CD1 4.43Å; V29-Y193 HydrophobicContact CG2-CE1 3.89Å; V29-Y193 HydrophobicContact CG2-CE2 4.05Å; V29-L251 HydrophobicContact CB-CD1 4.41Å; V29-L251 HydrophobicContact CG1-CD1 4.14Å; V29-L251 HydrophobicContact CG2-CD1 4.34Å
30D98.6Very high95.4Very high47 Ų4765.9 Ų65.925%0.25133%0.329SS..EExtended strand (participates in β ladder)trans-91.4118.9165.3-165.1-10.6000109.3D32 K106 K108 G109 T248D30-D32 PolarHBondContact O-N 3.14Å; D30-D32 VanDerWaalsContact O-N 3.09Å; D30-K106 HydrophobicContact CB-CB 4Å; D30-K106 HydrophobicContact CB-CD 4.49Å; D30-K106 VanDerWaalsContact CG-CB 3.47Å; D30-K106 WeakPolarHBondContact OD1-CB 3.23Å; D30-K108 PolarHBondContact OD1-N 2.83Å; D30-G109 PolarHBondContact OD1-N 3.4Å; D30-G109 WeakPolarHBondContact OD2-CA 3.41Å; D30-G109 PolarHBondContact OD2-N 3.41Å; D30-G109 VanDerWaalsContact OD2-N 3.1Å; D30-T248 HydrophobicContact CB-CG2 4.4Å
31I98.4Very high95Very high0 Ų064.7 Ų64.70%032%0.321CS..EExtended strand (participates in β ladder)trans-81.986.4177.7-51.5-63.6000108.1V29 W34 K106 V107 K108 W191 Y193 L210 V256V29-I31 HydrophobicContact CG2-CD1 3.65Å; I31-W34 HydrophobicContact CG2-CE3 3.7Å; I31-W34 HydrophobicContact CG2-CZ3 4.03Å; I31-K106 PolarHBondContact N-O 3.42Å; I31-V107 HydrophobicContact CB-CG2 4.4Å; I31-V107 WeakPolarHBondContact O-CA 3.44Å; I31-K108 PolarHBondContact O-N 2.95Å; I31-W191 HydrophobicContact CG2-CD2 3.85Å; I31-W191 HydrophobicContact CG2-CG 3.82Å; I31-W191 HydrophobicContact CG2-CZ2 4.42Å; I31-Y193 HydrophobicContact CD1-CD1 4.47Å; I31-Y193 HydrophobicContact CD1-CE1 4.46Å; I31-L210 HydrophobicContact CD1-CD2 4.4Å; I31-L210 HydrophobicContact CG1-CD2 3.83Å; I31-V256 HydrophobicContact CD1-CG1 4.03Å; I31-V256 HydrophobicContact CD1-CG2 3.86Å; I31-V256 HydrophobicContact CG2-CG1 4.22Å
32D96.2Very high94.3Very high109 Ų10964.9 Ų64.958%0.58332%0.323SS*.  trans-99.8-39.8-178.2-167.545.8000112.5D30D30-D32 PolarHBondContact O-N 3.14Å; D30-D32 VanDerWaalsContact O-N 3.09Å
33D95.2Very high93.8Very high126 Ų12664.6 Ų64.667%0.67432%0.324SS*.  trans-131.9149.2176.8-17226.7000111.2
34W96.8Very high93.4Very high66 Ų6664 Ų6425%0.2532%0.315CS..  trans-156.2154.2-179.959.383.9000113.1I31 W191 V256 Y258I31-W34 HydrophobicContact CG2-CE3 3.7Å; I31-W34 HydrophobicContact CG2-CZ3 4.03Å; W34-W191 AromaticContact CD2-CD1 3.94Å; W34-W191 AromaticContact CD2-NE1 3.28Å; W34-W191 VanDerWaalsContact CD2-NE1 3.28Å; W34-W191 AromaticContact CE2-NE1 3.6Å; W34-W191 AromaticContact CE3-NE1 3.48Å; W34-W191 AromaticContact CG-CD1 3.83Å; W34-W191 AromaticContact CG-NE1 3.63Å; W34-W191 HydrophobicContact CH2-CZ2 4.12Å; W34-W191 HydrophobicContact CZ2-CZ2 4.39Å; W34-W191 HydrophobicContact CZ3-CZ2 4.3Å; W34-W191 AromaticContact CZ3-NE1 3.93Å; W34-V256 WeakPolarHBondContact CA-O 3.44Å; W34-V256 HydrophobicContact CB-CB 4.08Å; W34-V256 HydrophobicContact CB-CG1 3.92Å; W34-Y258 AromaticContact CD1-CG 3.74Å; W34-Y258 AromaticContact NE1-CG 3.83Å
35I96.1Very high93.3Very high84 Ų8457.6 Ų57.643%0.43128%0.281SS..EExtended strand (participates in β ladder)trans-98.4122.8175.8-59.1171.2000108.7D37 K255 V256 R257 Y258I35-D37 PolarHBondContact O-N 3.18Å; I35-D37 VanDerWaalsContact O-N 3.1Å; I35-K255 HydrophobicContact CD1-CB 4.29Å; I35-K255 HydrophobicContact CD1-CD 3.72Å; I35-K255 HydrophobicContact CD1-CG 4.27Å; I35-V256 PolarHBondContact N-O 3.39Å; I35-R257 CarbonylContact O-C 3.53Å; I35-R257 WeakPolarHBondContact O-CA 3.28Å; I35-Y258 PolarHBondContact O-N 2.82Å
36K94.1Very high93.2Very high148 Ų14856.7 Ų56.764%0.64328%0.282SS*.EExtended strand (participates in β ladder)trans-65.1110.6168.1-173.1171.4-175.4170.50109
37D92.9Very high93.1Very high41 Ų4157.4 Ų57.422%0.21929%0.286CS..  trans-104.5106.7-175.9-178.6-5.7000109.2I35 G39 L40 R257 Y258I35-D37 PolarHBondContact O-N 3.18Å; I35-D37 VanDerWaalsContact O-N 3.1Å; D37-G39 PolarHBondContact O-N 2.86Å; D37-G39 WeakPolarHBondContact OD1-CA 3.01Å; D37-G39 PolarHBondContact OD1-N 2.94Å; D37-L40 HydrophobicContact CB-CD1 3.84Å; D37-L40 HydrophobicContact CB-CG 3.75Å; D37-L40 WeakPolarHBondContact O-CB 3.26Å; D37-L40 PolarHBondContact O-N 3.05Å; D37-R257 HydrophobicContact CB-CB 4.08Å; D37-R257 WeakPolarHBondContact OD2-CD 3.19Å; D37-R257 IonicContact OD2-CZ 3.31Å; D37-R257 IonicContact OD2-NE 3.77Å; D37-R257 IonicContact OD2-NH1 2.7Å; D37-R257 PolarHBondContact OD2-NH1 3.49Å; D37-Y258 PolarHBondContact N-O 3.47Å
38R86.5Confident93Very high242 Ų24263.3 Ų63.391%0.91331%0.309SS*.THydrogen-bonded Turntrans-67.9-14.4178.7-63.8-177.2-178.2-176.2-0113L40R38-L40 VanDerWaalsContact C-N 3.27Å
39G87.3Confident92.9Very high36 Ų3663.9 Ų63.937%0.37131%0.311SS..THydrogen-bonded Turntrans-77.7-14.8171.700000112.9D37 R79D37-G39 PolarHBondContact O-N 2.86Å; D37-G39 WeakPolarHBondContact OD1-CA 3.01Å; D37-G39 PolarHBondContact OD1-N 2.94Å; G39-R79 VanDerWaalsContact O-CD 3.31Å; G39-R79 WeakPolarHBondContact O-CD 3.33Å; G39-R79 PolarHBondContact O-NE 3.41Å
40L90.7Very high92.8Very high14 Ų1467.8 Ų67.87%0.07333%0.328CS..  trans-83.9151.8169.4-55.5-179.6000110.7D37 R38 H80 F190 T192 R257D37-L40 HydrophobicContact CB-CD1 3.84Å; D37-L40 HydrophobicContact CB-CG 3.75Å; D37-L40 WeakPolarHBondContact O-CB 3.26Å; D37-L40 PolarHBondContact O-N 3.05Å; R38-L40 VanDerWaalsContact C-N 3.27Å; L40-H80 HydrophobicContact CD2-CB 3.57Å; L40-F190 HydrophobicContact CB-CZ 4.45Å; L40-F190 HydrophobicContact CD1-CE2 4.22Å; L40-T192 HydrophobicContact CD1-CG2 3.71Å; L40-T192 HydrophobicContact CD2-CG2 4.27Å; L40-R257 HydrophobicContact CD1-CB 3.83Å
41S87.7Confident92.7Very high41 Ų4166.9 Ų66.929%0.28733%0.325SS..  trans-147.9126172.4176.10000110.2Q43 S44S41-Q43 PolarHBondContact O-N 2.81Å; S41-Q43 PolarHBondContact OG-N 3.37Å; S41-S44 VanDerWaalsContact O-CB 3.29Å; S41-S44 WeakPolarHBondContact O-CB 3.47Å; S41-S44 PolarHBondContact O-N 3.48Å; S41-S44 PolarHBondContact O-OG 3.03Å
42A82.3Confident92.5Very high11 Ų1172 Ų729%0.09135%0.353CS..G310 helixtrans-57-33.7172.300000112S44 L45 R188 S259A42-S44 PolarHBondContact O-N 3.07Å; A42-L45 WeakPolarHBondContact O-CB 3.21Å; A42-L45 PolarHBondContact O-N 3.16Å; A42-R188 HydrophobicContact CB-CB 4.27Å; A42-R188 WeakPolarHBondContact CB-O 3.4Å; A42-S259 PolarHBondContact N-OG 2.71Å; A42-S259 VanDerWaalsContact N-OG 3.08Å
43Q83.8Confident92.6Very high134 Ų13467.2 Ų67.263%0.62633%0.327SS*.G310 helixtrans-67.7-15.8175.6-63.217360.700113.2S41 L45 L262S41-Q43 PolarHBondContact O-N 2.81Å; S41-Q43 PolarHBondContact OG-N 3.37Å; Q43-L45 VanDerWaalsContact C-N 3.26Å; Q43-L262 HydrophobicContact CG-CD1 3.97Å
44S87.5Confident92.7Very high18 Ų1861.3 Ų61.313%0.12630%0.295CS..G310 helixtrans-77.6-13.4176.476.50000113.1S41 A42 N46 A78 R79S41-S44 VanDerWaalsContact O-CB 3.29Å; S41-S44 WeakPolarHBondContact O-CB 3.47Å; S41-S44 PolarHBondContact O-N 3.48Å; S41-S44 PolarHBondContact O-OG 3.03Å; A42-S44 PolarHBondContact O-N 3.07Å; S44-N46 PolarHBondContact O-N 2.99Å; S44-N46 VanDerWaalsContact O-N 3.13Å; S44-N46 PolarHBondContact O-ND2 3.14Å; S44-A78 WeakPolarHBondContact O-CA 3.39Å; S44-R79 PolarHBondContact OG-N 3.39Å
45L93.7Very high92.7Very high4 Ų462.8 Ų62.82%0.02130%0.303CS..  trans-74.797.4175.4-70171.9000110.2A42 Q43 F47 A78 R188 F190 T209 F211A42-L45 WeakPolarHBondContact O-CB 3.21Å; A42-L45 PolarHBondContact O-N 3.16Å; Q43-L45 VanDerWaalsContact C-N 3.26Å; L45-F47 HydrophobicContact CB-CE2 4Å; L45-F47 HydrophobicContact CB-CZ 3.83Å; L45-F47 HydrophobicContact CD1-CZ 4.43Å; L45-F47 HydrophobicContact CD2-CZ 4.15Å; L45-F47 HydrophobicContact CG-CZ 4.38Å; L45-A78 HydrophobicContact CD2-CB 3.77Å; L45-R188 HydrophobicContact CD1-CB 4.1Å; L45-R188 PolarHBondContact O-NH1 2.91Å; L45-R188 VanDerWaalsContact O-NH1 3.13Å; L45-F190 HydrophobicContact CD1-CD1 3.57Å; L45-F190 HydrophobicContact CD1-CE1 3.68Å; L45-F190 HydrophobicContact CD1-CG 4.48Å; L45-F190 HydrophobicContact CG-CD1 4.41Å; L45-F190 HydrophobicContact CG-CE1 4.04Å; L45-T209 HydrophobicContact CD2-CG2 4.25Å; L45-F211 HydrophobicContact CD1-CE1 3.69Å; L45-F211 HydrophobicContact CD1-CZ 4.14Å
46N95Very high92.8Very high66 Ų6660.6 Ų60.635%0.35329%0.294SS..EExtended strand (participates in β ladder)trans-105.2125.8176.5-65.1-78.2000109.1S44 Y48 M76 F77S44-N46 PolarHBondContact O-N 2.99Å; S44-N46 VanDerWaalsContact O-N 3.13Å; S44-N46 PolarHBondContact O-ND2 3.14Å; N46-Y48 HydrophobicContact CB-CE2 3.87Å; N46-M76 CarbonylContact O-C 3.53Å; N46-M76 WeakPolarHBondContact O-CA 3.38Å; N46-F77 HydrophobicContact CB-CB 4.4Å; N46-F77 PolarHBondContact N-O 2.78Å; N46-F77 PolarHBondContact O-N 2.88Å
47F96.1Very high93Very high19 Ų1953.5 Ų53.58%0.08326%0.263CS..EExtended strand (participates in β ladder)trans-117.4127178.3-53.7-64.3000108.7L45 Y49 M76 L141 L184 R188 F211L45-F47 HydrophobicContact CB-CE2 4Å; L45-F47 HydrophobicContact CB-CZ 3.83Å; L45-F47 HydrophobicContact CD1-CZ 4.43Å; L45-F47 HydrophobicContact CD2-CZ 4.15Å; L45-F47 HydrophobicContact CG-CZ 4.38Å; F47-Y49 HydrophobicContact CB-CD2 3.93Å; F47-Y49 HydrophobicContact CB-CE1 4.38Å; F47-Y49 HydrophobicContact CB-CE2 3.79Å; F47-Y49 HydrophobicContact CB-CG 4.32Å; F47-Y49 HydrophobicContact CD1-CE1 4.31Å; F47-Y49 AromaticContact CD1-CE2 3.93Å; F47-Y49 HydrophobicContact CD1-CE2 3.93Å; F47-Y49 AromaticContact CD1-CZ 3.59Å; F47-Y49 VanDerWaalsContact CD1-OH 3.23Å; F47-Y49 WeakPolarHBondContact CD1-OH 3.08Å; F47-Y49 AromaticContact CG-CE2 3.93Å; F47-Y49 HydrophobicContact CG-CE2 3.93Å; F47-M76 HydrophobicContact CD1-CB 3.62Å; F47-M76 HydrophobicContact CD1-SD 4.49Å; F47-M76 HydrophobicContact CE1-CB 3.98Å; F47-M76 HydrophobicContact CE1-SD 4.04Å; F47-L141 HydrophobicContact CD1-CD1 4.27Å; F47-L141 HydrophobicContact CE1-CD1 3.49Å; F47-L141 VanDerWaalsContact CE1-CD1 3.49Å; F47-L141 HydrophobicContact CE1-CD2 4.34Å; F47-L141 HydrophobicContact CZ-CD1 3.94Å; F47-L184 HydrophobicContact CD1-CD1 4.47Å; F47-L184 HydrophobicContact CD2-CD1 3.42Å; F47-L184 VanDerWaalsContact CD2-CD1 3.42Å; F47-L184 HydrophobicContact CE2-CD1 3.6Å; F47-L184 HydrophobicContact CG-CD1 3.91Å; F47-L184 HydrophobicContact CZ-CD1 4.22Å; F47-R188 VanDerWaalsContact CD2-NH1 3.33Å; F47-F211 HydrophobicContact CE2-CZ 4.49Å; F47-F211 HydrophobicContact CZ-CZ 4.02Å
48Y96.9Very high93.3Very high124 Ų12455.5 Ų55.549%0.48627%0.268SS..EExtended strand (participates in β ladder)trans-116.953.7177.7-62.7-80.3000109.8N46 S74 E75 F77N46-Y48 HydrophobicContact CB-CE2 3.87Å; Y48-S74 WeakPolarHBondContact O-CA 3.49Å; Y48-E75 PolarHBondContact N-O 3.28Å; Y48-F77 AromaticContact CD2-CD2 3.73Å; Y48-F77 HydrophobicContact CD2-CD2 3.73Å; Y48-F77 AromaticContact CD2-CE2 3.68Å; Y48-F77 HydrophobicContact CD2-CE2 3.68Å; Y48-F77 AromaticContact CE2-CD2 3.62Å; Y48-F77 HydrophobicContact CE2-CD2 3.62Å; Y48-F77 AromaticContact CE2-CE2 3.82Å; Y48-F77 HydrophobicContact CE2-CE2 3.82Å
49Y97.2Very high93.9Very high11 Ų1144 Ų444%0.04322%0.224CC..  trans-75.4147.2-175.2-62.6-30.4000113F47 L118 H120 L141 P180 E181 L184F47-Y49 HydrophobicContact CB-CD2 3.93Å; F47-Y49 HydrophobicContact CB-CE1 4.38Å; F47-Y49 HydrophobicContact CB-CE2 3.79Å; F47-Y49 HydrophobicContact CB-CG 4.32Å; F47-Y49 HydrophobicContact CD1-CE1 4.31Å; F47-Y49 AromaticContact CD1-CE2 3.93Å; F47-Y49 HydrophobicContact CD1-CE2 3.93Å; F47-Y49 AromaticContact CD1-CZ 3.59Å; F47-Y49 VanDerWaalsContact CD1-OH 3.23Å; F47-Y49 WeakPolarHBondContact CD1-OH 3.08Å; F47-Y49 AromaticContact CG-CE2 3.93Å; F47-Y49 HydrophobicContact CG-CE2 3.93Å; Y49-L118 HydrophobicContact CE2-CD2 4.12Å; Y49-H120 AromaticContact CE1-NE2 3.51Å; Y49-H120 AromaticContact CZ-NE2 3.64Å; Y49-H120 PolarHBondContact OH-CE1 3.21Å; Y49-H120 PolarHBondContact OH-NE2 3.23Å; Y49-L141 VanDerWaalsContact OH-CD1 3.29Å; Y49-L141 WeakPolarHBondContact OH-CD1 3.43Å; Y49-P180 HydrophobicContact CD1-CB 4.47Å; Y49-P180 HydrophobicContact CD2-CB 3.56Å; Y49-P180 HydrophobicContact CD2-CG 4.39Å; Y49-P180 HydrophobicContact CE2-CB 4.06Å; Y49-P180 HydrophobicContact CG-CB 3.77Å; Y49-P180 HydrophobicContact CG-CG 4.12Å; Y49-E181 HydrophobicContact CD2-CG 3.78Å; Y49-L184 HydrophobicContact CE2-CD1 3.91Å
50K96.1Very high94.4Very high83 Ų8343.9 Ų43.936%0.36122%0.215SC..  trans-126.4121.7176.1-49.8-63.8167.4-162.30108.8D52 D53 S74K50-D52 PolarHBondContact O-N 3.01Å; K50-D53 HydrophobicContact CB-CB 4.38Å; K50-D53 WeakPolarHBondContact CB-OD2 3.04Å; K50-D53 WeakPolarHBondContact O-CB 3.41Å; K50-D53 PolarHBondContact O-N 3.17Å; K50-D53 VanDerWaalsContact O-N 3.07Å; K50-S74 PolarHBondContact N-OG 2.91Å; K50-S74 PolarHBondContact O-OG 3.36Å
51S95.2Very high94.7Very high28 Ų2843.3 Ų43.320%0.19621%0.213CC..G310 helixtrans-56.3-36.2178.4-51.40000112.4D53 L54 G176 N179S51-D53 PolarHBondContact O-N 2.76Å; S51-L54 WeakPolarHBondContact O-CB 3.42Å; S51-L54 PolarHBondContact O-N 3.18Å; S51-L54 VanDerWaalsContact O-N 3.12Å; S51-G176 WeakPolarHBondContact CB-O 3.31Å; S51-N179 WeakPolarHBondContact OG-CB 3.3Å; S51-N179 PolarHBondContact OG-ND2 3.14Å
52D95.7Very high95.2Very high107 Ų10742.9 Ų42.957%0.57221%0.206SC*.G310 helixtrans-71-12.1-178.6-59.2-27.1000114.3K50 K55K50-D52 PolarHBondContact O-N 3.01Å; D52-K55 PolarHBondContact O-NZ 3.44Å
53D96.9Very high95.9Very high9 Ų942.6 Ų42.65%0.04820%0.203CC..G310 helixtrans-79-24.2173.3-68.5-17.5000111.4K50 S51 K55 V68 S69 S72 R73 S74K50-D53 HydrophobicContact CB-CB 4.38Å; K50-D53 WeakPolarHBondContact CB-OD2 3.04Å; K50-D53 WeakPolarHBondContact O-CB 3.41Å; K50-D53 PolarHBondContact O-N 3.17Å; K50-D53 VanDerWaalsContact O-N 3.07Å; S51-D53 PolarHBondContact O-N 2.76Å; D53-K55 PolarHBondContact O-N 3.24Å; D53-V68 HydrophobicContact CB-CG1 4.04Å; D53-V68 WeakPolarHBondContact O-CA 2.92Å; D53-V68 WeakPolarHBondContact O-CG1 3.42Å; D53-S69 PolarHBondContact O-N 2.89Å; D53-S72 PolarHBondContact OD2-OG 3.29Å; D53-R73 PolarHBondContact OD2-N 3.38Å; D53-S74 WeakPolarHBondContact CB-OG 3.26Å; D53-S74 WeakPolarHBondContact OD2-CB 3.42Å; D53-S74 PolarHBondContact OD2-N 3.1Å; D53-S74 PolarHBondContact OD2-OG 3.23Å
54L97.9Very high96.6Very high2 Ų236.2 Ų36.21%0.0117%0.174CC..EExtended strand (participates in β ladder)trans-72.9109.2171.2-59.5-166000108.9S51 I66 V68 L88 I91 L174 V178 P180S51-L54 WeakPolarHBondContact O-CB 3.42Å; S51-L54 PolarHBondContact O-N 3.18Å; S51-L54 VanDerWaalsContact O-N 3.12Å; L54-I66 HydrophobicContact CB-CG2 3.96Å; L54-I66 HydrophobicContact CD1-CD1 4.35Å; L54-I66 HydrophobicContact CD1-CG2 4.17Å; L54-I66 HydrophobicContact CD2-CG2 3.82Å; L54-I66 HydrophobicContact CG-CG2 4.21Å; L54-V68 HydrophobicContact CD2-CG2 3.5Å; L54-L88 HydrophobicContact CD2-CD2 3.96Å; L54-I91 HydrophobicContact CD1-CD1 4.43Å; L54-I91 HydrophobicContact CD2-CD1 4.2Å; L54-L174 HydrophobicContact CB-CD1 3.72Å; L54-L174 HydrophobicContact CD1-CD1 4.31Å; L54-V178 HydrophobicContact CD1-CB 4.3Å; L54-V178 HydrophobicContact CD1-CG1 4.1Å; L54-V178 WeakPolarHBondContact CD1-O 3.29Å; L54-P180 HydrophobicContact CD1-CG 3.81Å; L54-P180 HydrophobicContact CD2-CG 3.84Å; L54-P180 HydrophobicContact CG-CG 3.81Å
55K97.6Very high97.2Very high96 Ų9636.6 Ų36.642%0.41717%0.174SC..EExtended strand (participates in β ladder)trans-90-67.7-172.2-66.8-60.5177.3-160.50111.9D52 D53 D67 S69 L174D52-K55 PolarHBondContact O-NZ 3.44Å; D53-K55 PolarHBondContact O-N 3.24Å; K55-D67 PolarHBondContact N-O 2.88Å; K55-S69 VanDerWaalsContact CE-CB 3.49Å; K55-S69 WeakPolarHBondContact CE-OG 3.3Å; K55-L174 PolarHBondContact O-N 3.18Å
56T98.1Very high97.4Very high38 Ų3836.4 Ų36.423%0.23317%0.173CC..EExtended strand (participates in β ladder)trans-126.6140.6-171.448.50000110I66 D67 R172 D173T56-I66 CarbonylContact O-C 3.48Å; T56-I66 VanDerWaalsContact O-CA 3.29Å; T56-I66 WeakPolarHBondContact O-CA 3.44Å; T56-D67 PolarHBondContact N-O 3.44Å; T56-D67 PolarHBondContact O-N 2.85Å; T56-R172 WeakPolarHBondContact CA-O 3.45Å; T56-D173 VanDerWaalsContact CG2-OD1 3.3Å; T56-D173 WeakPolarHBondContact CG2-OD1 3.19Å
57I98.6Very high97.6Very high0 Ų035.1 Ų35.10%017%0.165CC..EExtended strand (participates in β ladder)trans-104.8137.1160.7-170.4176.2000109.1W64 Q65 I66 L158 I161 L162 I165 S171 R172 L174I57-W64 HydrophobicContact CD1-CB 4.42Å; I57-W64 HydrophobicContact CD1-CE3 4.19Å; I57-Q65 CarbonylContact C-O 3.57Å; I57-Q65 WeakPolarHBondContact CA-O 3.16Å; I57-I66 HydrophobicContact CB-CG1 4.03Å; I57-I66 HydrophobicContact CD1-CG1 4.03Å; I57-I66 HydrophobicContact CG1-CG1 3.85Å; I57-L158 HydrophobicContact CD1-CD1 3.46Å; I57-L158 VanDerWaalsContact CD1-CD1 3.46Å; I57-I161 HydrophobicContact CD1-CG2 4.46Å; I57-I161 HydrophobicContact CG2-CG2 3.4Å; I57-L162 HydrophobicContact CD1-CD2 3.8Å; I57-I165 HydrophobicContact CD1-CD1 4.02Å; I57-I165 HydrophobicContact CG1-CD1 3.76Å; I57-I165 HydrophobicContact CG2-CD1 4.35Å; I57-S171 CarbonylContact O-C 3.3Å; I57-S171 WeakPolarHBondContact O-CA 3.35Å; I57-S171 WeakPolarHBondContact O-CB 3.49Å; I57-R172 HydrophobicContact CG2-CB 4.22Å; I57-R172 PolarHBondContact N-O 2.83Å; I57-R172 PolarHBondContact O-N 2.88Å; I57-L174 HydrophobicContact CB-CD1 4.33Å; I57-L174 HydrophobicContact CB-CD2 3.99Å; I57-L174 HydrophobicContact CB-CG 4.19Å; I57-L174 HydrophobicContact CG2-CD2 3.65Å; I57-L174 HydrophobicContact CG2-CG 4.15Å
58R98.6Very high97.7Very high82 Ų8234.9 Ų34.931%0.30917%0.166SC..EExtended strand (participates in β ladder)trans-140.1151.7-178.962.9-178.3173.2100.35.9112.1W64 Q65 D67 Q170R58-W64 CarbonylContact O-C 3.56Å; R58-W64 WeakPolarHBondContact O-CA 3.36Å; R58-Q65 HydrophobicContact CG-CB 4.45Å; R58-Q65 PolarHBondContact N-O 3.28Å; R58-Q65 VanDerWaalsContact NH2-CD 3.31Å; R58-Q65 PolarHBondContact O-N 3.22Å; R58-D67 WeakPolarHBondContact CD-OD2 3.21Å; R58-D67 IonicContact CZ-OD1 3.43Å; R58-D67 IonicContact CZ-OD2 3.69Å; R58-D67 IonicContact NE-OD1 3.59Å; R58-D67 IonicContact NE-OD2 3.88Å; R58-D67 PolarHBondContact NE-OD2 2.93Å; R58-D67 IonicContact NH2-OD1 3.63Å; R58-D67 PolarHBondContact NH2-OD1 2.85Å; R58-D67 IonicContact NH2-OD2 3.41Å; R58-Q170 VanDerWaalsContact CA-O 3.29Å; R58-Q170 WeakPolarHBondContact CA-O 3.32Å; R58-Q170 WeakPolarHBondContact CB-O 3.45Å
59N98.7Very high97.6Very high1 Ų129.9 Ų29.91%0.00515%0.149CC..EExtended strand (participates in β ladder)trans-86.6107.8162.9176.7-22.9000108.2G61 I165 R166 Y167 K168 G169 Q170 S229 M241N59-G61 VanDerWaalsContact C-N 3.27Å; N59-G61 PolarHBondContact O-N 3.28Å; N59-G61 WeakPolarHBondContact OD1-CA 3.21Å; N59-G61 PolarHBondContact OD1-N 3.16Å; N59-I165 HydrophobicContact CB-CB 4.39Å; N59-I165 WeakPolarHBondContact CB-O 3.44Å; N59-I165 PolarHBondContact ND2-O 3.3Å; N59-R166 PolarHBondContact ND2-O 3.25Å; N59-Y167 WeakPolarHBondContact CB-O 3.34Å; N59-Y167 PolarHBondContact ND2-O 3.09Å; N59-K168 PolarHBondContact ND2-N 2.95Å; N59-K168 WeakPolarHBondContact OD1-CA 3.31Å; N59-G169 PolarHBondContact O-N 3.25Å; N59-Q170 PolarHBondContact N-O 3.3Å; N59-S229 PolarHBondContact ND2-O 3.06Å; N59-M241 WeakPolarHBondContact OD1-CE 3.29Å
60N97.8Very high97.4Very high34 Ų3434.8 Ų34.818%0.18218%0.182CC..  trans-86.32.1-176.970.911.5000113.3H62 S63 Q65N60-H62 PolarHBondContact O-ND1 3.36Å; N60-H62 WeakPolarHBondContact OD1-CA 3.4Å; N60-H62 WeakPolarHBondContact OD1-CB 3.42Å; N60-H62 PolarHBondContact OD1-N 3Å; N60-S63 PolarHBondContact N-O 3.06Å; N60-S63 VanDerWaalsContact N-O 3.08Å; N60-S63 PolarHBondContact OD1-N 2.96Å; N60-S63 PolarHBondContact OD1-O 3.4Å; N60-Q65 PolarHBondContact ND2-OE1 3.31Å
61G97.4Very high97.2Very high2 Ų238.4 Ų38.42%0.02120%0.2CC..SBendtrans91.7-11.3-174.300000114.3W6 N59 S230W6-G61 VanDerWaalsContact CZ3-O 3.29Å; W6-G61 WeakPolarHBondContact CZ3-O 3.12Å; N59-G61 VanDerWaalsContact C-N 3.27Å; N59-G61 PolarHBondContact O-N 3.28Å; N59-G61 WeakPolarHBondContact OD1-CA 3.21Å; N59-G61 PolarHBondContact OD1-N 3.16Å; G61-S230 WeakPolarHBondContact O-CA 3.37Å; G61-S230 WeakPolarHBondContact O-CB 3.33Å
62H97.5Very high97.1Very high32 Ų3237.1 Ų37.115%0.14819%0.191CC..SBendtrans-127-26.3-174.3-57.457000112.2W3 Y5 N60 M241 N244W3-H62 AromaticContact CD2-NE2 3.98Å; W3-H62 AromaticContact CE3-CD2 3.58Å; W3-H62 AromaticContact CE3-NE2 3.89Å; W3-H62 HydrophobicContact CH2-CB 4.09Å; W3-H62 AromaticContact CH2-CD2 3.29Å; W3-H62 WeakPolarHBondContact CH2-CD2 3.3Å; W3-H62 AromaticContact CH2-CG 3.91Å; W3-H62 AromaticContact CZ2-CD2 3.77Å; W3-H62 AromaticContact CZ3-CD2 3.23Å; W3-H62 WeakPolarHBondContact CZ3-CD2 3.4Å; W3-H62 PolarHBondContact O-NE2 3.13Å; Y5-H62 HydrophobicContact CD2-CB 4.3Å; Y5-H62 HydrophobicContact CE2-CB 4.23Å; N60-H62 PolarHBondContact O-ND1 3.36Å; N60-H62 WeakPolarHBondContact OD1-CA 3.4Å; N60-H62 WeakPolarHBondContact OD1-CB 3.42Å; N60-H62 PolarHBondContact OD1-N 3Å; H62-M241 VanDerWaalsContact C-SD 3.59Å; H62-N244 WeakPolarHBondContact O-CB 3.5Å; H62-N244 PolarHBondContact O-ND2 3.41Å
63S98.4Very high97.1Very high4 Ų439.5 Ų39.53%0.02819%0.192CC..SBendtrans-159174174.1-167.50000109.3N60 A93 W95 M241N60-S63 PolarHBondContact N-O 3.06Å; N60-S63 VanDerWaalsContact N-O 3.08Å; N60-S63 PolarHBondContact OD1-N 2.96Å; N60-S63 PolarHBondContact OD1-O 3.4Å; S63-A93 WeakPolarHBondContact CB-O 3.37Å; S63-A93 PolarHBondContact OG-N 2.89Å; S63-A93 PolarHBondContact OG-O 3.12Å; S63-W95 WeakPolarHBondContact OG-CZ3 3.42Å; S63-M241 VanDerWaalsContact C-SD 3.59Å; S63-M241 WeakPolarHBondContact CA-SD 3.28Å; S63-M241 PolarHBondContact N-SD 3.11Å; S63-M241 VanDerWaalsContact N-SD 3.38Å
64W98.6Very high97.1Very high0 Ų039 Ų390%019%0.19CC..EExtended strand (participates in β ladder)trans-77.6139.115058.3-100.4000108.2I57 R58 I66 I91 H92 A93 W95 L158 L162 I165 F183 F225 L228I57-W64 HydrophobicContact CD1-CB 4.42Å; I57-W64 HydrophobicContact CD1-CE3 4.19Å; R58-W64 CarbonylContact O-C 3.56Å; R58-W64 WeakPolarHBondContact O-CA 3.36Å; W64-I66 HydrophobicContact CE3-CG1 4.36Å; W64-I66 HydrophobicContact CZ3-CD1 4.25Å; W64-I66 HydrophobicContact CZ3-CG1 4.2Å; W64-I91 HydrophobicContact CH2-CG2 4.32Å; W64-I91 HydrophobicContact CZ3-CG2 4.18Å; W64-H92 WeakPolarHBondContact O-CA 3.45Å; W64-H92 WeakPolarHBondContact O-CB 3.37Å; W64-A93 HydrophobicContact CH2-CB 3.98Å; W64-A93 HydrophobicContact CZ2-CB 3.3Å; W64-W95 AromaticContact CD1-CH2 3.7Å; W64-W95 AromaticContact CD1-CZ3 3.64Å; W64-W95 AromaticContact NE1-CZ3 3.71Å; W64-L158 HydrophobicContact CH2-CD2 3.94Å; W64-L158 HydrophobicContact CZ2-CD2 3.83Å; W64-L162 HydrophobicContact CB-CD2 3.8Å; W64-L162 HydrophobicContact CD2-CD2 4.37Å; W64-L162 HydrophobicContact CG-CD2 3.73Å; W64-I165 HydrophobicContact CB-CD1 4.23Å; W64-F183 HydrophobicContact CH2-CE1 4.28Å; W64-F183 HydrophobicContact CH2-CZ 4.45Å; W64-F225 AromaticContact CE2-CE2 3.81Å; W64-F225 HydrophobicContact CZ2-CD2 4.5Å; W64-F225 AromaticContact CZ2-CE2 3.71Å; W64-F225 HydrophobicContact CZ2-CE2 3.71Å; W64-F225 HydrophobicContact CZ2-CZ 4.27Å; W64-F225 AromaticContact NE1-CD2 3.24Å; W64-F225 AromaticContact NE1-CE2 3.3Å; W64-F225 VanDerWaalsContact NE1-CE2 3.3Å; W64-L228 HydrophobicContact CB-CD1 4Å; W64-L228 HydrophobicContact CG-CD1 4.3Å
65Q98.7Very high97.1Very high27 Ų2740.9 Ų40.913%0.12620%0.198CC..EExtended strand (participates in β ladder)trans-133128.9178.5179.8172.6-37.200109.4I57 R58 N60 D67 Q90 I91 H92I57-Q65 CarbonylContact C-O 3.57Å; I57-Q65 WeakPolarHBondContact CA-O 3.16Å; R58-Q65 HydrophobicContact CG-CB 4.45Å; R58-Q65 PolarHBondContact N-O 3.28Å; R58-Q65 VanDerWaalsContact NH2-CD 3.31Å; R58-Q65 PolarHBondContact O-N 3.22Å; N60-Q65 PolarHBondContact ND2-OE1 3.31Å; Q65-D67 PolarHBondContact NE2-OD1 2.82Å; Q65-Q90 HydrophobicContact CG-CB 4.16Å; Q65-I91 CarbonylContact C-O 3.51Å; Q65-I91 WeakPolarHBondContact CA-O 3.32Å; Q65-H92 HydrophobicContact CB-CB 4.41Å
66I98.8Very high97.1Very high0 Ų036.3 Ų36.30%018%0.179CC..EExtended strand (participates in β ladder)trans-90.4121.9166.1-58.2176.7000107.9L54 T56 I57 W64 Q90 I91 L174 F183L54-I66 HydrophobicContact CB-CG2 3.96Å; L54-I66 HydrophobicContact CD1-CD1 4.35Å; L54-I66 HydrophobicContact CD1-CG2 4.17Å; L54-I66 HydrophobicContact CD2-CG2 3.82Å; L54-I66 HydrophobicContact CG-CG2 4.21Å; T56-I66 CarbonylContact O-C 3.48Å; T56-I66 VanDerWaalsContact O-CA 3.29Å; T56-I66 WeakPolarHBondContact O-CA 3.44Å; I57-I66 HydrophobicContact CB-CG1 4.03Å; I57-I66 HydrophobicContact CD1-CG1 4.03Å; I57-I66 HydrophobicContact CG1-CG1 3.85Å; W64-I66 HydrophobicContact CE3-CG1 4.36Å; W64-I66 HydrophobicContact CZ3-CD1 4.25Å; W64-I66 HydrophobicContact CZ3-CG1 4.2Å; I66-Q90 CarbonylContact O-C 3.52Å; I66-Q90 WeakPolarHBondContact O-CA 3.44Å; I66-Q90 VanDerWaalsContact O-CB 3.27Å; I66-Q90 WeakPolarHBondContact O-CB 3.32Å; I66-I91 HydrophobicContact CB-CB 4.19Å; I66-I91 PolarHBondContact N-O 2.8Å; I66-I91 PolarHBondContact O-N 3.13Å; I66-L174 HydrophobicContact CB-CD1 4.3Å; I66-L174 HydrophobicContact CD1-CD1 3.99Å; I66-L174 HydrophobicContact CG1-CD1 4.01Å; I66-L174 HydrophobicContact CG2-CD1 3.43Å; I66-L174 VanDerWaalsContact CG2-CD1 3.43Å; I66-F183 HydrophobicContact CD1-CE2 4.2Å; I66-F183 HydrophobicContact CD1-CZ 4.1Å
67D98.4Very high97.1Very high38 Ų3837 Ų3720%0.20318%0.178CC..EExtended strand (participates in β ladder)trans-94135.9172.3-58.5-56.2000110.1K55 T56 R58 Q65K55-D67 PolarHBondContact N-O 2.88Å; T56-D67 PolarHBondContact N-O 3.44Å; T56-D67 PolarHBondContact O-N 2.85Å; R58-D67 WeakPolarHBondContact CD-OD2 3.21Å; R58-D67 IonicContact CZ-OD1 3.43Å; R58-D67 IonicContact CZ-OD2 3.69Å; R58-D67 IonicContact NE-OD1 3.59Å; R58-D67 IonicContact NE-OD2 3.88Å; R58-D67 PolarHBondContact NE-OD2 2.93Å; R58-D67 IonicContact NH2-OD1 3.63Å; R58-D67 PolarHBondContact NH2-OD1 2.85Å; R58-D67 IonicContact NH2-OD2 3.41Å; Q65-D67 PolarHBondContact NE2-OD1 2.82Å
68V98.1Very high96.9Very high15 Ų1537 Ų379%0.09118%0.178CC..EExtended strand (participates in β ladder)trans-100.7145.8-179-178.10000110.2D53 L54 S72 L88 L89D53-V68 HydrophobicContact CB-CG1 4.04Å; D53-V68 WeakPolarHBondContact O-CA 2.92Å; D53-V68 WeakPolarHBondContact O-CG1 3.42Å; L54-V68 HydrophobicContact CD2-CG2 3.5Å; V68-S72 VanDerWaalsContact CG1-CB 3.5Å; V68-S72 WeakPolarHBondContact CG1-OG 3.44Å; V68-L88 VanDerWaalsContact CG1-O 3.32Å; V68-L88 WeakPolarHBondContact CG1-O 3.32Å; V68-L88 HydrophobicContact CG2-CD2 3.88Å; V68-L88 HydrophobicContact CG2-CG 3.83Å; V68-L89 WeakPolarHBondContact CB-O 3.34Å; V68-L89 PolarHBondContact N-O 2.79Å; V68-L89 VanDerWaalsContact N-O 3.12Å
69S95.8Very high96.7Very high19 Ų1940.8 Ų40.813%0.13319%0.193CC..PPolyproline II helixtrans-51.1137.3177.5-161.80000112.1D53 K55 E71 S72D53-S69 PolarHBondContact O-N 2.89Å; K55-S69 VanDerWaalsContact CE-CB 3.49Å; K55-S69 WeakPolarHBondContact CE-OG 3.3Å; S69-E71 PolarHBondContact O-N 2.72Å; S69-E71 PolarHBondContact OG-N 2.81Å; S69-S72 WeakPolarHBondContact O-CB 3.42Å; S69-S72 PolarHBondContact O-N 2.86Å
70P92.4Very high96.4Very high113 Ų11341.9 Ų41.973%0.73420%0.198SC*.THydrogen-bonded Turntrans-56.8-34.7167.1-25.335.2000112.5S72P70-S72 PolarHBondContact O-N 3.12Å
71E91.8Very high96.3Very high159 Ų15940.4 Ų40.474%0.74319%0.19SC*.THydrogen-bonded Turntrans-83.318.6176.2-55.9-56.9144.900113.3S69S69-E71 PolarHBondContact O-N 2.72Å; S69-E71 PolarHBondContact OG-N 2.81Å
72S94.1Very high96.1Very high2 Ų244.7 Ų44.71%0.01422%0.22CC..  trans-60.9143.4-177.4169.50000112.1D53 V68 S69 P70 S74 R87D53-S72 PolarHBondContact OD2-OG 3.29Å; V68-S72 VanDerWaalsContact CG1-CB 3.5Å; V68-S72 WeakPolarHBondContact CG1-OG 3.44Å; S69-S72 WeakPolarHBondContact O-CB 3.42Å; S69-S72 PolarHBondContact O-N 2.86Å; P70-S72 PolarHBondContact O-N 3.12Å; S72-S74 WeakPolarHBondContact OG-CB 3.27Å; S72-S74 PolarHBondContact OG-N 3.29Å; S72-R87 WeakPolarHBondContact O-CD 3.29Å; S72-R87 PolarHBondContact O-NE 2.84Å
73R94.6Very high95.7Very high156 Ų15648.4 Ų48.459%0.58924%0.24SC*.  trans-111.16.1171.6-60171.3-64.11462.7111.2D53 E75D53-R73 PolarHBondContact OD2-N 3.38Å; R73-E75 PolarHBondContact O-N 2.87Å; R73-E75 VanDerWaalsContact O-N 3.1Å
74S97.9Very high95.6Very high0 Ų050.6 Ų50.60%025%0.251CS..  trans-75.296.2178.4-67.50000108.9Y48 K50 D53 S72 R87 L88Y48-S74 WeakPolarHBondContact O-CA 3.49Å; K50-S74 PolarHBondContact N-OG 2.91Å; K50-S74 PolarHBondContact O-OG 3.36Å; D53-S74 WeakPolarHBondContact CB-OG 3.26Å; D53-S74 WeakPolarHBondContact OD2-CB 3.42Å; D53-S74 PolarHBondContact OD2-N 3.1Å; D53-S74 PolarHBondContact OD2-OG 3.23Å; S72-S74 WeakPolarHBondContact OG-CB 3.27Å; S72-S74 PolarHBondContact OG-N 3.29Å; S74-R87 WeakPolarHBondContact O-CA 3.29Å; S74-L88 WeakPolarHBondContact O-CB 3.37Å; S74-L88 PolarHBondContact O-N 2.77Å
75E97.6Very high95.5Very high40 Ų4051.3 Ų51.319%0.18726%0.257CS..EExtended strand (participates in β ladder)trans-119.4152.4-175.4-68178170.400111.1Y48 R73 F77 F86 R87Y48-E75 PolarHBondContact N-O 3.28Å; R73-E75 PolarHBondContact O-N 2.87Å; R73-E75 VanDerWaalsContact O-N 3.1Å; E75-F77 HydrophobicContact CB-CE2 3.99Å; E75-F77 HydrophobicContact CB-CZ 4.43Å; E75-F86 CarbonylContact C-O 3.58Å; E75-F86 WeakPolarHBondContact CA-O 3.48Å; E75-R87 HydrophobicContact CG-CB 4.13Å; E75-R87 HydrophobicContact CG-CG 4.36Å; E75-R87 IonicContact OE1-CZ 3.05Å; E75-R87 IonicContact OE1-NE 2.95Å; E75-R87 PolarHBondContact OE1-NE 3.21Å; E75-R87 IonicContact OE1-NH2 3.62Å; E75-R87 PolarHBondContact OE1-NH2 2.81Å
76M97.5Very high95.5Very high1 Ų150.1 Ų50.11%0.00525%0.252CS..EExtended strand (participates in β ladder)trans-125.6150.8170.275.7173.9-140.600111.3N46 F47 L81 F86 H120 A139 L141N46-M76 CarbonylContact O-C 3.53Å; N46-M76 WeakPolarHBondContact O-CA 3.38Å; F47-M76 HydrophobicContact CD1-CB 3.62Å; F47-M76 HydrophobicContact CD1-SD 4.49Å; F47-M76 HydrophobicContact CE1-CB 3.98Å; F47-M76 HydrophobicContact CE1-SD 4.04Å; M76-L81 HydrophobicContact CE-CD1 3.21Å; M76-F86 HydrophobicContact CE-CB 4.38Å; M76-F86 HydrophobicContact CG-CB 3.78Å; M76-F86 PolarHBondContact N-O 3.07Å; M76-F86 PolarHBondContact O-N 3Å; M76-H120 PolarHBondContact SD-CE1 3.13Å; M76-A139 HydrophobicContact CE-CB 3.55Å; M76-L141 HydrophobicContact CE-CD2 3.94Å; M76-L141 HydrophobicContact CE-CG 4.47Å; M76-L141 HydrophobicContact SD-CD1 3.94Å; M76-L141 HydrophobicContact SD-CD2 3.8Å; M76-L141 HydrophobicContact SD-CG 3.87Å
77F97.2Very high95.5Very high52 Ų5253 Ų5323%0.22826%0.263CS..EExtended strand (participates in β ladder)trans-132.2140.7177.3-58.2-99.6000108.5N46 Y48 E75 A85N46-F77 HydrophobicContact CB-CB 4.4Å; N46-F77 PolarHBondContact N-O 2.78Å; N46-F77 PolarHBondContact O-N 2.88Å; Y48-F77 AromaticContact CD2-CD2 3.73Å; Y48-F77 HydrophobicContact CD2-CD2 3.73Å; Y48-F77 AromaticContact CD2-CE2 3.68Å; Y48-F77 HydrophobicContact CD2-CE2 3.68Å; Y48-F77 AromaticContact CE2-CD2 3.62Å; Y48-F77 HydrophobicContact CE2-CD2 3.62Å; Y48-F77 AromaticContact CE2-CE2 3.82Å; Y48-F77 HydrophobicContact CE2-CE2 3.82Å; E75-F77 HydrophobicContact CB-CE2 3.99Å; E75-F77 HydrophobicContact CB-CZ 4.43Å; F77-A85 HydrophobicContact CD1-CB 4.3Å; F77-A85 HydrophobicContact CE1-CB 3.43Å; F77-A85 VanDerWaalsContact CE1-CB 3.43Å; F77-A85 HydrophobicContact CZ-CB 3.55Å
78A95.4Very high95.5Very high0 Ų051.3 Ų51.30%025%0.253CS..  trans-151.6149.5174.700000111.1S44 L45 H80 L81 L83S44-A78 WeakPolarHBondContact O-CA 3.39Å; L45-A78 HydrophobicContact CD2-CB 3.77Å; A78-H80 VanDerWaalsContact C-N 3.34Å; A78-H80 WeakPolarHBondContact CB-CE1 3.47Å; A78-H80 WeakPolarHBondContact CB-ND1 2.98Å; A78-H80 PolarHBondContact O-N 3.48Å; A78-L81 HydrophobicContact CB-CB 4.3Å; A78-L81 HydrophobicContact CB-CD1 3.91Å; A78-L81 HydrophobicContact CB-CG 3.96Å; A78-L81 CarbonylContact O-C 3.33Å; A78-L81 PolarHBondContact O-N 3.31Å; A78-L83 PolarHBondContact O-N 3.38Å; A78-L83 VanDerWaalsContact O-N 3.13Å
79R93.2Very high95.5Very high162 Ų16253.4 Ų53.461%0.61126%0.264SS*.G310 helixtrans-63.8-38.2-177.3-175.4172.7177.2132.72.3112.6G39 S44 L81 S82 L83G39-R79 VanDerWaalsContact O-CD 3.31Å; G39-R79 WeakPolarHBondContact O-CD 3.33Å; G39-R79 PolarHBondContact O-NE 3.41Å; S44-R79 PolarHBondContact OG-N 3.39Å; R79-L81 PolarHBondContact O-N 2.91Å; R79-S82 PolarHBondContact O-N 3.34Å; R79-L83 HydrophobicContact CB-CD2 4.5Å
80H93.6Very high95.7Very high24 Ų2453.8 Ų53.811%0.11126%0.263CS..G310 helixtrans-72.4-9.2176.663.5-72000114L40 A78 S82 F190 T192 T209L40-H80 HydrophobicContact CD2-CB 3.57Å; A78-H80 VanDerWaalsContact C-N 3.34Å; A78-H80 WeakPolarHBondContact CB-CE1 3.47Å; A78-H80 WeakPolarHBondContact CB-ND1 2.98Å; A78-H80 PolarHBondContact O-N 3.48Å; H80-S82 VanDerWaalsContact C-N 3.34Å; H80-F190 AromaticContact CE1-CE2 3.8Å; H80-F190 AromaticContact CE1-CZ 3.8Å; H80-F190 AromaticContact ND1-CE2 3.99Å; H80-F190 AromaticContact ND1-CZ 3.81Å; H80-T192 PolarHBondContact CD2-OG1 3.16Å; H80-T209 PolarHBondContact NE2-OG1 3.4Å
81L95.9Very high96Very high2 Ų248.4 Ų48.41%0.0123%0.229CC..G310 helixtrans-101.122.5174.2-56.4-179.1000111.6M76 A78 R79 L83 N84 F86 A139 L207M76-L81 HydrophobicContact CE-CD1 3.21Å; A78-L81 HydrophobicContact CB-CB 4.3Å; A78-L81 HydrophobicContact CB-CD1 3.91Å; A78-L81 HydrophobicContact CB-CG 3.96Å; A78-L81 CarbonylContact O-C 3.33Å; A78-L81 PolarHBondContact O-N 3.31Å; R79-L81 PolarHBondContact O-N 2.91Å; L81-L83 PolarHBondContact O-N 3.49Å; L81-L83 VanDerWaalsContact O-N 3.11Å; L81-N84 PolarHBondContact O-N 3.1Å; L81-N84 VanDerWaalsContact O-N 3.16Å; L81-F86 HydrophobicContact CB-CD2 4.15Å; L81-F86 HydrophobicContact CB-CE2 3.73Å; L81-F86 HydrophobicContact CB-CZ 4.5Å; L81-F86 HydrophobicContact CD1-CD2 4.02Å; L81-F86 HydrophobicContact CD1-CE2 4.18Å; L81-F86 HydrophobicContact CD1-CG 4.44Å; L81-F86 HydrophobicContact CG-CE2 4.37Å; L81-A139 HydrophobicContact CD1-CB 3.84Å; L81-A139 HydrophobicContact CD2-CB 4.28Å; L81-L207 HydrophobicContact CD2-CB 3.58Å; L81-L207 HydrophobicContact CD2-CD1 3.52Å; L81-L207 HydrophobicContact CD2-CG 4.2Å
82S92.9Very high96.3Very high93 Ų9341.7 Ų41.765%0.6520%0.197SC*.THydrogen-bonded Turntrans57.521.8-178-51.50000114.2R79 H80 N84R79-S82 PolarHBondContact O-N 3.34Å; H80-S82 VanDerWaalsContact C-N 3.34Å; S82-N84 PolarHBondContact O-N 3.15Å; S82-N84 VanDerWaalsContact O-N 3.13Å
83L89.5Confident96.5Very high109 Ų10941.6 Ų41.657%0.57120%0.196SC*.THydrogen-bonded Turntrans56.519.8-174-56.7172.4000114.2A78 R79 L81A78-L83 PolarHBondContact O-N 3.38Å; A78-L83 VanDerWaalsContact O-N 3.13Å; R79-L83 HydrophobicContact CB-CD2 4.5Å; L81-L83 PolarHBondContact O-N 3.49Å; L81-L83 VanDerWaalsContact O-N 3.11Å
84N95Very high96.7Very high50 Ų5034.2 Ų34.227%0.26717%0.169SC..  trans-66.1150.4167.3-65.9-38.1000109.6L81 S82 F86L81-N84 PolarHBondContact O-N 3.1Å; L81-N84 VanDerWaalsContact O-N 3.16Å; S82-N84 PolarHBondContact O-N 3.15Å; S82-N84 VanDerWaalsContact O-N 3.13Å; N84-F86 HydrophobicContact CB-CD2 4.31Å; N84-F86 HydrophobicContact CB-CE2 3.94Å
85A97.8Very high96.7Very high16 Ų1634.2 Ų34.213%0.13217%0.169CC..  trans-74.3129169.400000109.6F77 T123F77-A85 HydrophobicContact CD1-CB 4.3Å; F77-A85 HydrophobicContact CE1-CB 3.43Å; F77-A85 VanDerWaalsContact CE1-CB 3.43Å; F77-A85 HydrophobicContact CZ-CB 3.55Å; A85-T123 HydrophobicContact CB-CG2 4.37Å; A85-T123 WeakPolarHBondContact CB-OG1 3.37Å; A85-T123 PolarHBondContact O-N 2.95Å; A85-T123 PolarHBondContact O-OG1 3.5Å
86F98.6Very high96.7Very high1 Ų132.3 Ų32.30%0.00416%0.16CC..EExtended strand (participates in β ladder)trans-115.5114.1172.8-84.2-98.8000108.9E75 M76 L81 N84 H120 W121 N122 A139 L207E75-F86 CarbonylContact C-O 3.58Å; E75-F86 WeakPolarHBondContact CA-O 3.48Å; M76-F86 HydrophobicContact CE-CB 4.38Å; M76-F86 HydrophobicContact CG-CB 3.78Å; M76-F86 PolarHBondContact N-O 3.07Å; M76-F86 PolarHBondContact O-N 3Å; L81-F86 HydrophobicContact CB-CD2 4.15Å; L81-F86 HydrophobicContact CB-CE2 3.73Å; L81-F86 HydrophobicContact CB-CZ 4.5Å; L81-F86 HydrophobicContact CD1-CD2 4.02Å; L81-F86 HydrophobicContact CD1-CE2 4.18Å; L81-F86 HydrophobicContact CD1-CG 4.44Å; L81-F86 HydrophobicContact CG-CE2 4.37Å; N84-F86 HydrophobicContact CB-CD2 4.31Å; N84-F86 HydrophobicContact CB-CE2 3.94Å; F86-H120 HydrophobicContact CB-CB 3.79Å; F86-H120 HydrophobicContact CD1-CB 4.31Å; F86-W121 CarbonylContact C-O 3.48Å; F86-W121 VanDerWaalsContact CA-O 3.29Å; F86-W121 WeakPolarHBondContact CA-O 3.23Å; F86-N122 HydrophobicContact CD1-CB 3.96Å; F86-N122 HydrophobicContact CE1-CB 3.44Å; F86-N122 VanDerWaalsContact CE1-CB 3.44Å; F86-N122 HydrophobicContact CE2-CB 4.18Å; F86-N122 HydrophobicContact CZ-CB 3.57Å; F86-N122 WeakPolarHBondContact CZ-ND2 3.29Å; F86-A139 HydrophobicContact CB-CB 4.44Å; F86-A139 HydrophobicContact CD1-CB 3.3Å; F86-A139 HydrophobicContact CE1-CB 3.5Å; F86-A139 VanDerWaalsContact CE1-CB 3.5Å; F86-A139 HydrophobicContact CG-CB 3.86Å; F86-A139 HydrophobicContact CZ-CB 4.22Å; F86-L207 HydrophobicContact CZ-CD1 4.42Å
87R98.3Very high96.6Very high61 Ų6135.9 Ų35.923%0.2318%0.182CC..EExtended strand (participates in β ladder)trans-89.8132.7-176.4-176.7176.2-62.3168.44111S72 S74 E75 L89 H120 W121 T123S72-R87 WeakPolarHBondContact O-CD 3.29Å; S72-R87 PolarHBondContact O-NE 2.84Å; S74-R87 WeakPolarHBondContact O-CA 3.29Å; E75-R87 HydrophobicContact CG-CB 4.13Å; E75-R87 HydrophobicContact CG-CG 4.36Å; E75-R87 IonicContact OE1-CZ 3.05Å; E75-R87 IonicContact OE1-NE 2.95Å; E75-R87 PolarHBondContact OE1-NE 3.21Å; E75-R87 IonicContact OE1-NH2 3.62Å; E75-R87 PolarHBondContact OE1-NH2 2.81Å; R87-L89 PolarHBondContact O-N 2.89Å; R87-H120 CarbonylContact O-C 3.58Å; R87-H120 WeakPolarHBondContact O-CA 3.21Å; R87-H120 WeakPolarHBondContact O-CB 3.48Å; R87-W121 HydrophobicContact CB-CZ2 4.4Å; R87-W121 PolarHBondContact N-O 3.31Å; R87-W121 PolarHBondContact O-N 2.93Å; R87-T123 HydrophobicContact CB-CG2 3.71Å
88L98.6Very high96.5Very high2 Ų234.8 Ų34.81%0.0119%0.185CC..EExtended strand (participates in β ladder)trans-62.4130.3178.5-174.269000110L54 V68 S74 I91 L118 H120 P180L54-L88 HydrophobicContact CD2-CD2 3.96Å; V68-L88 VanDerWaalsContact CG1-O 3.32Å; V68-L88 WeakPolarHBondContact CG1-O 3.32Å; V68-L88 HydrophobicContact CG2-CD2 3.88Å; V68-L88 HydrophobicContact CG2-CG 3.83Å; S74-L88 WeakPolarHBondContact O-CB 3.37Å; S74-L88 PolarHBondContact O-N 2.77Å; L88-I91 HydrophobicContact CD1-CG1 4.18Å; L88-I91 HydrophobicContact CD2-CD1 4.25Å; L88-I91 HydrophobicContact CD2-CG1 4.45Å; L88-L118 HydrophobicContact CD1-CB 3.98Å; L88-H120 VanDerWaalsContact CA-CD2 3.46Å; L88-H120 WeakPolarHBondContact CA-CD2 3.43Å; L88-H120 WeakPolarHBondContact CD1-NE2 3.42Å; L88-H120 PolarHBondContact N-CD2 2.69Å; L88-P180 HydrophobicContact CD2-CB 4.08Å; L88-P180 HydrophobicContact CD2-CG 3.9Å
89L98.3Very high96.4Very high59 Ų5936.2 Ų36.231%0.30920%0.197SC..EExtended strand (participates in β ladder)trans-110.3-47.9-176.3-179.661.6000111.9V68 R87 V119 P128V68-L89 WeakPolarHBondContact CB-O 3.34Å; V68-L89 PolarHBondContact N-O 2.79Å; V68-L89 VanDerWaalsContact N-O 3.12Å; R87-L89 PolarHBondContact O-N 2.89Å; L89-V119 WeakPolarHBondContact CB-O 3.46Å; L89-V119 PolarHBondContact N-O 2.82Å; L89-P128 HydrophobicContact CD1-CB 4.15Å; L89-P128 HydrophobicContact CD1-CG 3.87Å; L89-P128 HydrophobicContact CD2-CB 4.07Å
90Q98.6Very high96.5Very high27 Ų2733.5 Ų33.513%0.12620%0.195CC..EExtended strand (participates in β ladder)trans-159.9161.3-179.25786.6-23.200111.1Q65 I66 H92 V119Q65-Q90 HydrophobicContact CG-CB 4.16Å; I66-Q90 CarbonylContact O-C 3.52Å; I66-Q90 WeakPolarHBondContact O-CA 3.44Å; I66-Q90 VanDerWaalsContact O-CB 3.27Å; I66-Q90 WeakPolarHBondContact O-CB 3.32Å; Q90-H92 VanDerWaalsContact CD-ND1 3.34Å; Q90-H92 PolarHBondContact NE2-CE1 3.27Å; Q90-H92 VanDerWaalsContact NE2-CE1 3.31Å; Q90-H92 PolarHBondContact NE2-ND1 2.93Å; Q90-H92 PolarHBondContact OE1-ND1 2.96Å; Q90-V119 HydrophobicContact CG-CB 4.02Å; Q90-V119 HydrophobicContact CG-CG2 4.36Å; Q90-V119 PolarHBondContact N-O 2.81Å; Q90-V119 PolarHBondContact O-N 2.9Å
91I98.8Very high96.6Very high0 Ų034.6 Ų34.60%020%0.201CC..EExtended strand (participates in β ladder)trans-127.5133.7170.3-49.5176.2000108.4L54 W64 Q65 I66 L88 I116 H117 L118 P180 F183L54-I91 HydrophobicContact CD1-CD1 4.43Å; L54-I91 HydrophobicContact CD2-CD1 4.2Å; W64-I91 HydrophobicContact CH2-CG2 4.32Å; W64-I91 HydrophobicContact CZ3-CG2 4.18Å; Q65-I91 CarbonylContact C-O 3.51Å; Q65-I91 WeakPolarHBondContact CA-O 3.32Å; I66-I91 HydrophobicContact CB-CB 4.19Å; I66-I91 PolarHBondContact N-O 2.8Å; I66-I91 PolarHBondContact O-N 3.13Å; L88-I91 HydrophobicContact CD1-CG1 4.18Å; L88-I91 HydrophobicContact CD2-CD1 4.25Å; L88-I91 HydrophobicContact CD2-CG1 4.45Å; I91-I116 HydrophobicContact CG2-CG2 3.71Å; I91-H117 VanDerWaalsContact CA-O 3.32Å; I91-H117 WeakPolarHBondContact CA-O 3.42Å; I91-L118 HydrophobicContact CD1-CD2 4.28Å; I91-L118 HydrophobicContact CD1-CG 4.18Å; I91-L118 HydrophobicContact CG1-CG 4.09Å; I91-L118 HydrophobicContact CG2-CG 4.2Å; I91-P180 HydrophobicContact CD1-CB 4.15Å; I91-F183 HydrophobicContact CD1-CD2 3.73Å; I91-F183 HydrophobicContact CD1-CE2 3.66Å; I91-F183 HydrophobicContact CG2-CD2 4.14Å; I91-F183 HydrophobicContact CG2-CE2 4.13Å
92H98.7Very high96.7Very high18 Ų1834.5 Ų34.58%0.08320%0.2CC..EExtended strand (participates in β ladder)trans-145.7173.8174.164.8-70.8000110.5W64 Q65 Q90 H94 I116 H117W64-H92 WeakPolarHBondContact O-CA 3.45Å; W64-H92 WeakPolarHBondContact O-CB 3.37Å; Q65-H92 HydrophobicContact CB-CB 4.41Å; Q90-H92 VanDerWaalsContact CD-ND1 3.34Å; Q90-H92 PolarHBondContact NE2-CE1 3.27Å; Q90-H92 VanDerWaalsContact NE2-CE1 3.31Å; Q90-H92 PolarHBondContact NE2-ND1 2.93Å; Q90-H92 PolarHBondContact OE1-ND1 2.96Å; H92-H94 AromaticContact CD2-NE2 3.57Å; H92-H94 AromaticContact NE2-NE2 3.44Å; H92-H94 PolarHBondContact NE2-NE2 2.66Å; H92-I116 WeakPolarHBondContact O-CA 3.48Å; H92-H117 VanDerWaalsContact CE1-CB 3.46Å; H92-H117 WeakPolarHBondContact CE1-CB 3.46Å; H92-H117 AromaticContact CE1-ND1 3.7Å; H92-H117 PolarHBondContact N-O 2.73Å; H92-H117 VanDerWaalsContact N-O 3.13Å; H92-H117 AromaticContact NE2-ND1 3.49Å; H92-H117 PolarHBondContact NE2-ND1 2.93Å; H92-H117 PolarHBondContact O-N 3.47Å
93A98.7Very high97Very high0 Ų030 Ų300%017%0.169CC..EExtended strand (participates in β ladder)trans-136.5159.5179.800000114.3S63 W64 W95 E115 I116 F225 N244S63-A93 WeakPolarHBondContact CB-O 3.37Å; S63-A93 PolarHBondContact OG-N 2.89Å; S63-A93 PolarHBondContact OG-O 3.12Å; W64-A93 HydrophobicContact CH2-CB 3.98Å; W64-A93 HydrophobicContact CZ2-CB 3.3Å; A93-W95 HydrophobicContact CB-CE3 3.97Å; A93-W95 HydrophobicContact CB-CZ3 4.01Å; A93-W95 VanDerWaalsContact O-CZ3 3.25Å; A93-W95 WeakPolarHBondContact O-CZ3 3.24Å; A93-E115 CarbonylContact C-O 3.49Å; A93-E115 VanDerWaalsContact CA-O 3.29Å; A93-E115 WeakPolarHBondContact CA-O 3.39Å; A93-I116 HydrophobicContact CB-CG1 3.99Å; A93-F225 HydrophobicContact CB-CE2 4.26Å; A93-N244 PolarHBondContact O-ND2 3.32Å
94H98.7Very high97.4Very high1 Ų124.9 Ų24.91%0.00514%0.142CC..EExtended strand (participates in β ladder)trans-117.8141169.4-54.5-83000108.7Y5 H92 G102 E104 G114 E115 H117 N244 V245Y5-H94 PolarHBondContact OH-CE1 3.46Å; Y5-H94 PolarHBondContact OH-ND1 3.34Å; H92-H94 AromaticContact CD2-NE2 3.57Å; H92-H94 AromaticContact NE2-NE2 3.44Å; H92-H94 PolarHBondContact NE2-NE2 2.66Å; H94-G102 CarbonylContact C-O 3.5Å; H94-G102 VanDerWaalsContact C-O 3.3Å; H94-G102 WeakPolarHBondContact CB-O 3.27Å; H94-E104 HydrophobicContact CB-CG 4.05Å; H94-E104 IonicContact CD2-OE2 2.71Å; H94-E104 VanDerWaalsContact CE1-CD 3.41Å; H94-E104 IonicContact CE1-OE1 3.72Å; H94-E104 IonicContact CE1-OE2 3.63Å; H94-E104 PolarHBondContact CE1-OE2 3.07Å; H94-E104 IonicContact ND1-OE1 3.96Å; H94-E104 IonicContact ND1-OE2 3.35Å; H94-E104 IonicContact NE2-OE2 3.86Å; H94-E104 PolarHBondContact NE2-OE2 3.47Å; H94-G114 CarbonylContact O-C 3.55Å; H94-G114 WeakPolarHBondContact O-CA 3.13Å; H94-E115 PolarHBondContact N-O 3.03Å; H94-E115 PolarHBondContact O-N 2.79Å; H94-H117 AromaticContact CD2-CE1 3.46Å; H94-H117 PolarHBondContact CD2-CE1 3Å; H94-H117 VanDerWaalsContact CD2-CE1 3.46Å; H94-H117 AromaticContact CD2-ND1 3.85Å; H94-H117 AromaticContact CD2-NE2 3.89Å; H94-H117 AromaticContact NE2-CE1 3.25Å; H94-H117 PolarHBondContact NE2-CE1 3.44Å; H94-H117 VanDerWaalsContact NE2-CE1 3.25Å; H94-H117 AromaticContact NE2-ND1 3.38Å; H94-H117 PolarHBondContact NE2-ND1 3.2Å; H94-N244 VanDerWaalsContact CA-OD1 3.3Å; H94-N244 WeakPolarHBondContact CA-OD1 3.38Å; H94-N244 PolarHBondContact ND1-O 3.42Å; H94-V245 HydrophobicContact CB-CG2 4.41Å
95W98.5Very high97.6Very high0 Ų022.5 Ų22.50%013%0.13CC..EExtended strand (participates in β ladder)trans-153.2155.7178.260.990.9000112.1S63 W64 A93 G102 F225 L228 M241 N243 N244S63-W95 WeakPolarHBondContact OG-CZ3 3.42Å; W64-W95 AromaticContact CD1-CH2 3.7Å; W64-W95 AromaticContact CD1-CZ3 3.64Å; W64-W95 AromaticContact NE1-CZ3 3.71Å; A93-W95 HydrophobicContact CB-CE3 3.97Å; A93-W95 HydrophobicContact CB-CZ3 4.01Å; A93-W95 VanDerWaalsContact O-CZ3 3.25Å; A93-W95 WeakPolarHBondContact O-CZ3 3.24Å; W95-G102 VanDerWaalsContact C-CA 3.48Å; W95-G102 PolarHBondContact N-O 2.85Å; W95-F225 HydrophobicContact CD2-CB 3.9Å; W95-F225 HydrophobicContact CD2-CD2 4.14Å; W95-F225 HydrophobicContact CE3-CB 4.39Å; W95-F225 AromaticContact CE3-CD2 3.85Å; W95-F225 HydrophobicContact CE3-CD2 3.85Å; W95-F225 HydrophobicContact CG-CB 4.03Å; W95-F225 HydrophobicContact CZ2-CB 4.45Å; W95-F225 WeakPolarHBondContact CZ2-O 3.5Å; W95-F225 HydrophobicContact CZ3-CD2 4.3Å; W95-F225 PolarHBondContact NE1-O 2.92Å; W95-L228 HydrophobicContact CH2-CD1 4.07Å; W95-L228 HydrophobicContact CZ2-CD1 4.16Å; W95-M241 VanDerWaalsContact CE2-O 3.31Å; W95-M241 HydrophobicContact CH2-CG 4.16Å; W95-M241 HydrophobicContact CH2-SD 3.59Å; W95-M241 VanDerWaalsContact CH2-SD 3.59Å; W95-M241 HydrophobicContact CZ2-CB 4.21Å; W95-M241 HydrophobicContact CZ2-CG 3.63Å; W95-M241 WeakPolarHBondContact CZ2-O 3.46Å; W95-M241 HydrophobicContact CZ2-SD 3.6Å; W95-M241 PolarHBondContact NE1-O 2.84Å; W95-N243 WeakPolarHBondContact O-CA 3.39Å; W95-N243 PolarHBondContact O-N 2.81Å; W95-N244 PolarHBondContact N-OD1 3.2Å; W95-N244 PolarHBondContact O-OD1 3.01Å
96G96.7Very high97.6Very high0 Ų024.1 Ų24.10%013%0.134CC..  trans-112.1-169.3176.800000111.5D101 A113 R226 N243G96-D101 WeakPolarHBondContact CA-OD1 3.17Å; G96-A113 PolarHBondContact N-O 3.31Å; G96-R226 PolarHBondContact O-NE 3.03Å; G96-N243 WeakPolarHBondContact CA-OD1 3.28Å
97V96Very high97.6Very high77 Ų7725 Ų2547%0.46714%0.139SC..SBendtrans-93.8-20.7175.7-64.30000112.2D101 R226 I242V97-D101 VanDerWaalsContact CG2-OD2 3.25Å; V97-D101 WeakPolarHBondContact CG2-OD2 3.38Å; V97-D101 PolarHBondContact N-OD1 3.25Å; V97-D101 PolarHBondContact N-OD2 2.69Å; V97-R226 VanDerWaalsContact C-NH2 3.35Å; V97-R226 PolarHBondContact O-NH2 3.15Å; V97-R226 VanDerWaalsContact O-NH2 3.12Å; V97-I242 HydrophobicContact CG1-CB 3.97Å; V97-I242 HydrophobicContact CG1-CD1 3.54Å; V97-I242 HydrophobicContact CG1-CG1 4.3Å; V97-I242 HydrophobicContact CG1-CG2 4.14Å
98G93.9Very high97.6Very high29 Ų2928.2 Ų28.230%0.29916%0.155SC..SBendtrans-109.8-163-178.800000113.7D101 R226G98-D101 VanDerWaalsContact C-OD1 3.23Å; G98-D101 VanDerWaalsContact CA-OD1 3.29Å; G98-D101 WeakPolarHBondContact CA-OD1 3.48Å; G98-D101 VanDerWaalsContact N-CG 3.27Å; G98-D101 PolarHBondContact N-OD1 3.37Å; G98-D101 PolarHBondContact N-OD2 3.35Å; G98-R226 PolarHBondContact O-NH2 3.48Å
99A93.2Very high97.5Very high30 Ų3029.7 Ų29.725%0.24817%0.171CC..SBendtrans-90.1-16.6-179.800000113.6Y112 A113 R147A99-Y112 CarbonylContact O-C 3.51Å; A99-A113 WeakPolarHBondContact O-CA 3.19Å; A99-A113 PolarHBondContact O-N 3.09Å; A99-R147 HydrophobicContact CB-CB 4.23Å
100N95.6Very high97.5Very high105 Ų10532.6 Ų32.656%0.56118%0.183SC*.SBendtrans-140.539.1-169.7-57.6-43.1000111.8R111N100-R111 WeakPolarHBondContact CA-O 3.31Å; N100-R111 WeakPolarHBondContact CB-O 3.35Å; N100-R111 WeakPolarHBondContact O-CB 3.26Å; N100-R111 PolarHBondContact OD1-O 3.1Å
101D96.6Very high97.5Very high46 Ų4633.3 Ų33.325%0.24618%0.184CC..SBendtrans-141.33.9-175.164.3-17.1000113.9G96 V97 G98 Y112G96-D101 WeakPolarHBondContact CA-OD1 3.17Å; V97-D101 VanDerWaalsContact CG2-OD2 3.25Å; V97-D101 WeakPolarHBondContact CG2-OD2 3.38Å; V97-D101 PolarHBondContact N-OD1 3.25Å; V97-D101 PolarHBondContact N-OD2 2.69Å; G98-D101 VanDerWaalsContact C-OD1 3.23Å; G98-D101 VanDerWaalsContact CA-OD1 3.29Å; G98-D101 WeakPolarHBondContact CA-OD1 3.48Å; G98-D101 VanDerWaalsContact N-CG 3.27Å; G98-D101 PolarHBondContact N-OD1 3.37Å; G98-D101 PolarHBondContact N-OD2 3.35Å; D101-Y112 PolarHBondContact N-O 2.73Å
102G97.7Very high97.5Very high0 Ų035.6 Ų35.60%019%0.193CC..SBendtrans-111.7-22-170.400000116.9H94 W95 Y112 A113 V245H94-G102 CarbonylContact C-O 3.5Å; H94-G102 VanDerWaalsContact C-O 3.3Å; H94-G102 WeakPolarHBondContact CB-O 3.27Å; W95-G102 VanDerWaalsContact C-CA 3.48Å; W95-G102 PolarHBondContact N-O 2.85Å; G102-Y112 PolarHBondContact N-O 2.82Å; G102-A113 WeakPolarHBondContact CA-O 3.11Å; G102-V245 WeakPolarHBondContact O-CG2 3.34Å
103S98.7Very high97.5Very high0 Ų034.7 Ų34.70%019%0.189CC..  trans-73.6147172.266.30000111H105 R111 Y112 V245S103-H105 WeakPolarHBondContact CB-O 3.12Å; S103-H105 PolarHBondContact OG-O 3.14Å; S103-R111 WeakPolarHBondContact O-CD 3.25Å; S103-R111 PolarHBondContact O-NH1 3.01Å; S103-R111 VanDerWaalsContact OG-CA 3.32Å; S103-R111 WeakPolarHBondContact OG-CA 2.87Å; S103-R111 WeakPolarHBondContact OG-CB 3.47Å; S103-Y112 PolarHBondContact N-O 2.9Å; S103-Y112 PolarHBondContact OG-N 2.98Å; S103-V245 WeakPolarHBondContact O-CG1 3.36Å
104E98.5Very high97.4Very high0 Ų034.7 Ų34.70%019%0.189CC..SBendtrans-79-44.6174.1-82.6-159.2136.600110.9P28 H94 R111 E115 H117 T198 V245 R246P28-E104 VanDerWaalsContact CB-C 3.43Å; P28-E104 HydrophobicContact CB-CB 3.92Å; P28-E104 WeakPolarHBondContact CB-O 3.23Å; P28-E104 HydrophobicContact CG-CB 3.82Å; P28-E104 WeakPolarHBondContact CG-O 3.3Å; H94-E104 HydrophobicContact CB-CG 4.05Å; H94-E104 IonicContact CD2-OE2 2.71Å; H94-E104 VanDerWaalsContact CE1-CD 3.41Å; H94-E104 IonicContact CE1-OE1 3.72Å; H94-E104 IonicContact CE1-OE2 3.63Å; H94-E104 PolarHBondContact CE1-OE2 3.07Å; H94-E104 IonicContact ND1-OE1 3.96Å; H94-E104 IonicContact ND1-OE2 3.35Å; H94-E104 IonicContact NE2-OE2 3.86Å; H94-E104 PolarHBondContact NE2-OE2 3.47Å; E104-R111 VanDerWaalsContact C-NH1 3.34Å; E104-R111 PolarHBondContact O-NH1 3.06Å; E104-E115 PolarHBondContact N-OE2 2.66Å; E104-H117 IonicContact OE2-CE1 3.68Å; E104-H117 PolarHBondContact OE2-CE1 3.09Å; E104-T198 WeakPolarHBondContact OE2-CB 3.32Å; E104-T198 VanDerWaalsContact OE2-CG2 3.25Å; E104-T198 WeakPolarHBondContact OE2-CG2 3.44Å; E104-T198 PolarHBondContact OE2-OG1 3.3Å; E104-V245 HydrophobicContact CG-CB 4.42Å; E104-V245 HydrophobicContact CG-CG1 3.95Å; E104-R246 WeakPolarHBondContact OE1-CB 3.29Å; E104-R246 PolarHBondContact OE1-N 2.84Å
105H98.8Very high97.5Very high0 Ų034.7 Ų34.70%019%0.189CC..SBendtrans-72.8157.1169.6-67.385.9000111.7S103 E115 F144 Y193 W208 L210S103-H105 WeakPolarHBondContact CB-O 3.12Å; S103-H105 PolarHBondContact OG-O 3.14Å; H105-E115 IonicContact CE1-OE1 3.93Å; H105-E115 PolarHBondContact CE1-OE1 2.92Å; H105-E115 IonicContact CG-OE1 3.72Å; H105-E115 IonicContact CG-OE2 2.64Å; H105-E115 PolarHBondContact N-OE2 2.66Å; H105-E115 IonicContact ND1-OE1 2.81Å; H105-E115 PolarHBondContact ND1-OE1 2.97Å; H105-E115 IonicContact ND1-OE2 3.35Å; H105-E115 PolarHBondContact ND1-OE2 2.83Å; H105-F144 HydrophobicContact CB-CE1 3.8Å; H105-F144 HydrophobicContact CB-CZ 3.75Å; H105-Y193 AromaticContact NE2-CE1 3.81Å; H105-Y193 AromaticContact NE2-CZ 3.61Å; H105-Y193 PolarHBondContact NE2-OH 3.43Å; H105-W208 AromaticContact CE1-CD2 3.95Å; H105-W208 AromaticContact CE1-CE3 3.66Å; H105-W208 AromaticContact CE1-CH2 3.82Å; H105-W208 AromaticContact CE1-CZ3 3.58Å; H105-L210 HydrophobicContact CB-CD1 4.44Å; H105-L210 HydrophobicContact CB-CD2 3.94Å
106K98.7Very high97.5Very high50 Ų5034.7 Ų34.722%0.21719%0.189CC..EExtended strand (participates in β ladder)trans-119.1157.6166.6-69.5174.9-178.3-176.90109.8V29 D30 I31 Q110 R111 T248V29-K106 PolarHBondContact O-N 2.86Å; D30-K106 HydrophobicContact CB-CB 4Å; D30-K106 HydrophobicContact CB-CD 4.49Å; D30-K106 VanDerWaalsContact CG-CB 3.47Å; D30-K106 WeakPolarHBondContact OD1-CB 3.23Å; I31-K106 PolarHBondContact N-O 3.42Å; K106-Q110 CarbonylContact C-O 3.42Å; K106-Q110 WeakPolarHBondContact CA-O 3.32Å; K106-Q110 WeakPolarHBondContact CB-O 3.29Å; K106-R111 HydrophobicContact CD-CG 4.36Å; K106-R111 HydrophobicContact CG-CG 3.58Å; K106-T248 HydrophobicContact CB-CG2 4.33Å; K106-T248 HydrophobicContact CD-CG2 3.85Å; K106-T248 HydrophobicContact CG-CG2 3.93Å
107V98.4Very high97.6Very high21 Ų2134.8 Ų34.813%0.12719%0.189CC..EExtended strand (participates in β ladder)trans-124.9117.2166.1-177.50000106.8I31 G109 Q110 Y112 F144 W191I31-V107 HydrophobicContact CB-CG2 4.4Å; I31-V107 WeakPolarHBondContact O-CA 3.44Å; V107-G109 VanDerWaalsContact C-N 3.28Å; V107-G109 PolarHBondContact O-N 2.9Å; V107-Q110 PolarHBondContact N-O 2.69Å; V107-Q110 PolarHBondContact O-N 2.8Å; V107-Y112 HydrophobicContact CG2-CE2 4.3Å; V107-F144 HydrophobicContact CG2-CE2 3.73Å; V107-F144 HydrophobicContact CG2-CZ 3.86Å; V107-W191 HydrophobicContact CG1-CH2 3.97Å; V107-W191 HydrophobicContact CG1-CZ2 4.26Å; V107-W191 HydrophobicContact CG2-CH2 4Å; V107-W191 HydrophobicContact CG2-CZ3 3.96Å
108K97.7Very high97.7Very high127 Ų12731.1 Ų31.155%0.55217%0.167SC*.THydrogen-bonded Turntrans49.847.2-176.5-61.5-177.6173-179.40112.7D30 I31 Q110D30-K108 PolarHBondContact OD1-N 2.83Å; I31-K108 PolarHBondContact O-N 2.95Å; K108-Q110 PolarHBondContact O-N 2.83Å
109G97.6Very high97.9Very high33 Ų3330.1 Ų30.134%0.3416%0.155SC..THydrogen-bonded Turntrans80.6-9.9179.500000115.7D30 V107D30-G109 PolarHBondContact OD1-N 3.4Å; D30-G109 WeakPolarHBondContact OD2-CA 3.41Å; D30-G109 PolarHBondContact OD2-N 3.41Å; D30-G109 VanDerWaalsContact OD2-N 3.1Å; V107-G109 VanDerWaalsContact C-N 3.28Å; V107-G109 PolarHBondContact O-N 2.9Å
110Q97.8Very high98.2Very high120 Ų12028.7 Ų28.756%0.56114%0.144SC*.BIsolated β-bridgetrans-97.3138.6-176.1-57.1-58-44.500111.8K106 V107 K108K106-Q110 CarbonylContact C-O 3.42Å; K106-Q110 WeakPolarHBondContact CA-O 3.32Å; K106-Q110 WeakPolarHBondContact CB-O 3.29Å; V107-Q110 PolarHBondContact N-O 2.69Å; V107-Q110 PolarHBondContact O-N 2.8Å; K108-Q110 PolarHBondContact O-N 2.83Å
111R98.2Very high98.3Very high42 Ų4224.8 Ų24.816%0.15812%0.121CC..  trans-99.6165.5169.5-67.3-176-177-72.48.8110.3N100 S103 E104 K106N100-R111 WeakPolarHBondContact CA-O 3.31Å; N100-R111 WeakPolarHBondContact CB-O 3.35Å; N100-R111 WeakPolarHBondContact O-CB 3.26Å; N100-R111 PolarHBondContact OD1-O 3.1Å; S103-R111 WeakPolarHBondContact O-CD 3.25Å; S103-R111 PolarHBondContact O-NH1 3.01Å; S103-R111 VanDerWaalsContact OG-CA 3.32Å; S103-R111 WeakPolarHBondContact OG-CA 2.87Å; S103-R111 WeakPolarHBondContact OG-CB 3.47Å; E104-R111 VanDerWaalsContact C-NH1 3.34Å; E104-R111 PolarHBondContact O-NH1 3.06Å; K106-R111 HydrophobicContact CD-CG 4.36Å; K106-R111 HydrophobicContact CG-CG 3.58Å
112Y98.5Very high98.4Very high48 Ų4822.6 Ų22.619%0.18811%0.109CC..  trans-105.9178.4171.1-68.6-99.7000110.8A99 D101 G102 S103 V107 G114 F144 L145 K146 P214A99-Y112 CarbonylContact O-C 3.51Å; D101-Y112 PolarHBondContact N-O 2.73Å; G102-Y112 PolarHBondContact N-O 2.82Å; S103-Y112 PolarHBondContact N-O 2.9Å; S103-Y112 PolarHBondContact OG-N 2.98Å; V107-Y112 HydrophobicContact CG2-CE2 4.3Å; Y112-G114 PolarHBondContact O-N 3.14Å; Y112-F144 HydrophobicContact CD1-CB 3.99Å; Y112-F144 HydrophobicContact CD1-CG 4.47Å; Y112-F144 HydrophobicContact CD2-CB 3.9Å; Y112-F144 AromaticContact CD2-CD1 3.45Å; Y112-F144 HydrophobicContact CD2-CD1 3.45Å; Y112-F144 VanDerWaalsContact CD2-CD1 3.45Å; Y112-F144 AromaticContact CD2-CD2 3.97Å; Y112-F144 HydrophobicContact CD2-CD2 3.97Å; Y112-F144 AromaticContact CD2-CE1 3.82Å; Y112-F144 HydrophobicContact CD2-CE1 3.82Å; Y112-F144 HydrophobicContact CD2-CE2 4.29Å; Y112-F144 AromaticContact CD2-CG 3.5Å; Y112-F144 HydrophobicContact CD2-CG 3.5Å; Y112-F144 HydrophobicContact CD2-CZ 4.19Å; Y112-F144 HydrophobicContact CE1-CB 4.34Å; Y112-F144 HydrophobicContact CE2-CB 4.29Å; Y112-F144 HydrophobicContact CE2-CD1 4.08Å; Y112-F144 AromaticContact CE2-CD2 3.75Å; Y112-F144 HydrophobicContact CE2-CD2 3.75Å; Y112-F144 HydrophobicContact CE2-CE1 4.28Å; Y112-F144 AromaticContact CE2-CE2 3.96Å; Y112-F144 HydrophobicContact CE2-CE2 3.96Å; Y112-F144 AromaticContact CE2-CG 3.79Å; Y112-F144 HydrophobicContact CE2-CG 3.79Å; Y112-F144 HydrophobicContact CE2-CZ 4.19Å; Y112-F144 HydrophobicContact CG-CB 3.75Å; Y112-F144 AromaticContact CG-CD1 3.96Å; Y112-F144 HydrophobicContact CG-CD1 3.96Å; Y112-F144 AromaticContact CG-CG 3.9Å; Y112-F144 HydrophobicContact CG-CG 3.9Å; Y112-L145 WeakPolarHBondContact CB-O 3.4Å; Y112-K146 HydrophobicContact CD1-CB 3.97Å; Y112-K146 HydrophobicContact CD1-CG 4.28Å; Y112-K146 HydrophobicContact CE1-CB 4.36Å; Y112-K146 HydrophobicContact CE1-CD 4.33Å; Y112-P214 HydrophobicContact CD1-CB 4.24Å; Y112-P214 HydrophobicContact CE1-CB 4.04Å; Y112-P214 HydrophobicContact CE1-CG 4.04Å
113A98.3Very high98.4Very high0 Ų024.8 Ų24.80%012%0.123CC..SBendtrans-70.6-20.6-177.200000112.5G96 A99 G102 L145 L222G96-A113 PolarHBondContact N-O 3.31Å; A99-A113 WeakPolarHBondContact O-CA 3.19Å; A99-A113 PolarHBondContact O-N 3.09Å; G102-A113 WeakPolarHBondContact CA-O 3.11Å; A113-L145 WeakPolarHBondContact CB-O 3.05Å; A113-L145 PolarHBondContact N-O 3.39Å; A113-L222 HydrophobicContact CB-CD1 3.92Å; A113-L222 HydrophobicContact CB-CD2 4.35Å
114G98.6Very high98.4Very high0 Ų029.8 Ų29.80%014%0.144CC..EExtended strand (participates in β ladder)trans-172.4179.3176.200000111.9H94 Y112 L145H94-G114 CarbonylContact O-C 3.55Å; H94-G114 WeakPolarHBondContact O-CA 3.13Å; Y112-G114 PolarHBondContact O-N 3.14Å; G114-L145 PolarHBondContact N-O 3.38Å; G114-L145 PolarHBondContact O-N 2.81Å
115E98.8Very high98.3Very high0 Ų031.1 Ų31.10%015%0.15CC..EExtended strand (participates in β ladder)trans-150.2131.1176.7-173178.8149.700109.9A93 H94 E104 H105 H117 V143 F144A93-E115 CarbonylContact C-O 3.49Å; A93-E115 VanDerWaalsContact CA-O 3.29Å; A93-E115 WeakPolarHBondContact CA-O 3.39Å; H94-E115 PolarHBondContact N-O 3.03Å; H94-E115 PolarHBondContact O-N 2.79Å; E104-E115 PolarHBondContact N-OE2 2.66Å; H105-E115 IonicContact CE1-OE1 3.93Å; H105-E115 PolarHBondContact CE1-OE1 2.92Å; H105-E115 IonicContact CG-OE1 3.72Å; H105-E115 IonicContact CG-OE2 2.64Å; H105-E115 PolarHBondContact N-OE2 2.66Å; H105-E115 IonicContact ND1-OE1 2.81Å; H105-E115 PolarHBondContact ND1-OE1 2.97Å; H105-E115 IonicContact ND1-OE2 3.35Å; H105-E115 PolarHBondContact ND1-OE2 2.83Å; E115-H117 IonicContact OE1-CD2 2.85Å; E115-H117 PolarHBondContact OE1-CD2 3.32Å; E115-H117 IonicContact OE1-CE1 3.44Å; E115-H117 IonicContact OE1-NE2 3.36Å; E115-H117 PolarHBondContact OE1-NE2 3.25Å; E115-V143 CarbonylContact C-O 3.57Å; E115-V143 VanDerWaalsContact CA-O 3.3Å; E115-V143 WeakPolarHBondContact CA-O 3.15Å; E115-F144 HydrophobicContact CB-CD1 4.46Å; E115-F144 HydrophobicContact CG-CD1 4.27Å
116I98.8Very high98.2Very high0 Ų037.3 Ų37.30%018%0.183CC..EExtended strand (participates in β ladder)trans-102.6135.4176.2-62.5177.6000108.4I91 H92 A93 L118 V143 L145 F183 I215I91-I116 HydrophobicContact CG2-CG2 3.71Å; H92-I116 WeakPolarHBondContact O-CA 3.48Å; A93-I116 HydrophobicContact CB-CG1 3.99Å; I116-L118 HydrophobicContact CG2-CD1 4.02Å; I116-V143 PolarHBondContact N-O 2.83Å; I116-V143 PolarHBondContact O-N 2.8Å; I116-L145 HydrophobicContact CD1-CD1 4.37Å; I116-L145 HydrophobicContact CD1-CD2 3.81Å; I116-L145 HydrophobicContact CD1-CG 4.37Å; I116-L145 HydrophobicContact CG1-CD1 4.21Å; I116-L145 HydrophobicContact CG1-CD2 4.17Å; I116-L145 HydrophobicContact CG1-CG 4.22Å; I116-F183 HydrophobicContact CD1-CD1 3.59Å; I116-F183 HydrophobicContact CD1-CE1 4.11Å; I116-F183 HydrophobicContact CD1-CG 4.5Å; I116-F183 HydrophobicContact CG2-CB 4.35Å; I116-F183 HydrophobicContact CG2-CD1 4.22Å; I116-F183 HydrophobicContact CG2-CG 4.29Å; I116-I215 HydrophobicContact CD1-CD1 4.15Å
117H98.9Very high98.2Very high2 Ų238.3 Ų38.31%0.00919%0.19CC..EExtended strand (participates in β ladder)trans-111.6120.9174.8-67.9171.2000110.2I91 H92 H94 E104 E115 V119 V140 L141 W208I91-H117 VanDerWaalsContact CA-O 3.32Å; I91-H117 WeakPolarHBondContact CA-O 3.42Å; H92-H117 VanDerWaalsContact CE1-CB 3.46Å; H92-H117 WeakPolarHBondContact CE1-CB 3.46Å; H92-H117 AromaticContact CE1-ND1 3.7Å; H92-H117 PolarHBondContact N-O 2.73Å; H92-H117 VanDerWaalsContact N-O 3.13Å; H92-H117 AromaticContact NE2-ND1 3.49Å; H92-H117 PolarHBondContact NE2-ND1 2.93Å; H92-H117 PolarHBondContact O-N 3.47Å; H94-H117 AromaticContact CD2-CE1 3.46Å; H94-H117 PolarHBondContact CD2-CE1 3Å; H94-H117 VanDerWaalsContact CD2-CE1 3.46Å; H94-H117 AromaticContact CD2-ND1 3.85Å; H94-H117 AromaticContact CD2-NE2 3.89Å; H94-H117 AromaticContact NE2-CE1 3.25Å; H94-H117 PolarHBondContact NE2-CE1 3.44Å; H94-H117 VanDerWaalsContact NE2-CE1 3.25Å; H94-H117 AromaticContact NE2-ND1 3.38Å; H94-H117 PolarHBondContact NE2-ND1 3.2Å; E104-H117 IonicContact OE2-CE1 3.68Å; E104-H117 PolarHBondContact OE2-CE1 3.09Å; E115-H117 IonicContact OE1-CD2 2.85Å; E115-H117 PolarHBondContact OE1-CD2 3.32Å; E115-H117 IonicContact OE1-CE1 3.44Å; E115-H117 IonicContact OE1-NE2 3.36Å; E115-H117 PolarHBondContact OE1-NE2 3.25Å; H117-V119 HydrophobicContact CB-CG2 4.26Å; H117-V140 HydrophobicContact CB-CG1 3.8Å; H117-L141 WeakPolarHBondContact CA-O 3.34Å; H117-W208 AromaticContact CD2-CH2 3.98Å; H117-W208 AromaticContact CD2-CZ3 3.85Å; H117-W208 AromaticContact CE1-CH2 3.48Å; H117-W208 VanDerWaalsContact CE1-CH2 3.48Å; H117-W208 WeakPolarHBondContact CE1-CH2 3.18Å; H117-W208 AromaticContact ND1-CH2 3.74Å; H117-W208 AromaticContact NE2-CH2 3.58Å; H117-W208 AromaticContact NE2-CZ3 3.71Å
118L98.8Very high98.1Very high0 Ų039.3 Ų39.30%020%0.198CC..EExtended strand (participates in β ladder)trans-97.6107.8165-6477.4000107.5Y49 L88 I91 I116 H120 V140 L141 V143 P180 F183 L184Y49-L118 HydrophobicContact CE2-CD2 4.12Å; L88-L118 HydrophobicContact CD1-CB 3.98Å; I91-L118 HydrophobicContact CD1-CD2 4.28Å; I91-L118 HydrophobicContact CD1-CG 4.18Å; I91-L118 HydrophobicContact CG1-CG 4.09Å; I91-L118 HydrophobicContact CG2-CG 4.2Å; I116-L118 HydrophobicContact CG2-CD1 4.02Å; L118-H120 PolarHBondContact O-CE1 3.19Å; L118-H120 PolarHBondContact O-ND1 3.49Å; L118-V140 WeakPolarHBondContact O-CA 3.41Å; L118-L141 HydrophobicContact CB-CB 4.15Å; L118-L141 HydrophobicContact CB-CD1 4.37Å; L118-L141 HydrophobicContact CB-CG 4.5Å; L118-L141 HydrophobicContact CD1-CB 4.47Å; L118-L141 HydrophobicContact CD2-CD1 4.45Å; L118-L141 PolarHBondContact N-O 2.84Å; L118-L141 PolarHBondContact O-N 3.21Å; L118-V143 HydrophobicContact CD1-CG2 4.36Å; L118-P180 HydrophobicContact CD2-CB 4.49Å; L118-F183 HydrophobicContact CD1-CB 3.9Å; L118-L184 HydrophobicContact CD2-CD2 4.32Å
119V98.8Very high98.1Very high9 Ų941.7 Ų41.76%0.05521%0.208CC..EExtended strand (participates in β ladder)trans-95.4126.3-173.8-177.60000109.4L89 Q90 H117 I138 V140L89-V119 WeakPolarHBondContact CB-O 3.46Å; L89-V119 PolarHBondContact N-O 2.82Å; Q90-V119 HydrophobicContact CG-CB 4.02Å; Q90-V119 HydrophobicContact CG-CG2 4.36Å; Q90-V119 PolarHBondContact N-O 2.81Å; Q90-V119 PolarHBondContact O-N 2.9Å; H117-V119 HydrophobicContact CB-CG2 4.26Å; V119-I138 HydrophobicContact CG1-CG2 3.81Å; V119-V140 HydrophobicContact CB-CG2 4.46Å; V119-V140 HydrophobicContact CG1-CG2 4.26Å; V119-V140 HydrophobicContact CG2-CG1 4.32Å; V119-V140 HydrophobicContact CG2-CG2 4.08Å
120H98.7Very high98.1Very high0 Ų043.3 Ų43.30%021%0.206CC..EExtended strand (participates in β ladder)trans-122.9154.2178.9-52.373000110.5Y49 M76 F86 R87 L88 L118 I138 A139Y49-H120 AromaticContact CE1-NE2 3.51Å; Y49-H120 AromaticContact CZ-NE2 3.64Å; Y49-H120 PolarHBondContact OH-CE1 3.21Å; Y49-H120 PolarHBondContact OH-NE2 3.23Å; M76-H120 PolarHBondContact SD-CE1 3.13Å; F86-H120 HydrophobicContact CB-CB 3.79Å; F86-H120 HydrophobicContact CD1-CB 4.31Å; R87-H120 CarbonylContact O-C 3.58Å; R87-H120 WeakPolarHBondContact O-CA 3.21Å; R87-H120 WeakPolarHBondContact O-CB 3.48Å; L88-H120 VanDerWaalsContact CA-CD2 3.46Å; L88-H120 WeakPolarHBondContact CA-CD2 3.43Å; L88-H120 WeakPolarHBondContact CD1-NE2 3.42Å; L88-H120 PolarHBondContact N-CD2 2.69Å; L118-H120 PolarHBondContact O-CE1 3.19Å; L118-H120 PolarHBondContact O-ND1 3.49Å; H120-I138 CarbonylContact O-C 3.49Å; H120-I138 VanDerWaalsContact O-CA 3.28Å; H120-I138 WeakPolarHBondContact O-CA 3.45Å; H120-I138 VanDerWaalsContact O-CG2 3.3Å; H120-I138 WeakPolarHBondContact O-CG2 3.39Å; H120-A139 WeakPolarHBondContact CA-O 3.46Å; H120-A139 HydrophobicContact CB-CB 4.49Å; H120-A139 WeakPolarHBondContact CB-O 3.43Å; H120-A139 PolarHBondContact N-O 3.23Å; H120-A139 PolarHBondContact ND1-O 2.89Å; H120-A139 PolarHBondContact O-N 3.07Å
121W98.5Very high98.1Very high22 Ų2237.6 Ų37.68%0.08318%0.18CC..EExtended strand (participates in β ladder)trans-119.2145.1174.267.6-78.2000110.8F86 R87 T123 Y125 P128 A131 G137 I138F86-W121 CarbonylContact C-O 3.48Å; F86-W121 VanDerWaalsContact CA-O 3.29Å; F86-W121 WeakPolarHBondContact CA-O 3.23Å; R87-W121 HydrophobicContact CB-CZ2 4.4Å; R87-W121 PolarHBondContact N-O 3.31Å; R87-W121 PolarHBondContact O-N 2.93Å; W121-T123 HydrophobicContact CH2-CG2 4.35Å; W121-T123 HydrophobicContact CZ2-CG2 4.43Å; W121-T123 PolarHBondContact O-N 2.89Å; W121-Y125 WeakPolarHBondContact CZ3-O 3.32Å; W121-P128 HydrophobicContact CB-CB 4.23Å; W121-P128 HydrophobicContact CD2-CB 4.32Å; W121-P128 HydrophobicContact CD2-CG 3.8Å; W121-P128 HydrophobicContact CE3-CG 4.42Å; W121-P128 HydrophobicContact CG-CB 4.03Å; W121-P128 HydrophobicContact CG-CG 3.83Å; W121-P128 HydrophobicContact CZ2-CG 4.44Å; W121-A131 HydrophobicContact CB-CB 4.19Å; W121-A131 HydrophobicContact CE3-CB 4.24Å; W121-G137 CarbonylContact C-O 3.54Å; W121-G137 WeakPolarHBondContact CA-O 3.44Å; W121-I138 HydrophobicContact CB-CD1 3.93Å
122N98.5Very high98.1Very high0 Ų036.5 Ų36.50%018%0.181CC..EExtended strand (participates in β ladder)trans-75.5116.7-176.8-169.2-20.7000110.1F86 K124 Y125 D136 G137F86-N122 HydrophobicContact CD1-CB 3.96Å; F86-N122 HydrophobicContact CE1-CB 3.44Å; F86-N122 VanDerWaalsContact CE1-CB 3.44Å; F86-N122 HydrophobicContact CE2-CB 4.18Å; F86-N122 HydrophobicContact CZ-CB 3.57Å; F86-N122 WeakPolarHBondContact CZ-ND2 3.29Å; N122-K124 WeakPolarHBondContact ND2-CD 3.46Å; N122-K124 WeakPolarHBondContact ND2-CE 3.32Å; N122-K124 PolarHBondContact O-N 3.23Å; N122-K124 VanDerWaalsContact O-N 3.13Å; N122-K124 WeakPolarHBondContact OD1-CB 3.14Å; N122-K124 VanDerWaalsContact OD1-CG 3.29Å; N122-K124 WeakPolarHBondContact OD1-CG 3.42Å; N122-K124 PolarHBondContact OD1-N 3.01Å; N122-Y125 HydrophobicContact CB-CD2 3.96Å; N122-Y125 HydrophobicContact CB-CE2 4.19Å; N122-Y125 PolarHBondContact O-N 2.77Å; N122-D136 WeakPolarHBondContact CB-O 3.42Å; N122-D136 PolarHBondContact ND2-O 3.08Å; N122-G137 WeakPolarHBondContact CB-O 3.3Å; N122-G137 PolarHBondContact N-O 3.29Å
123T97.6Very high98.1Very high46 Ų4638.7 Ų38.728%0.28220%0.204SC..THydrogen-bonded Turntrans-76.11.7-174.769.90000113.6A85 R87 W121 Y125A85-T123 HydrophobicContact CB-CG2 4.37Å; A85-T123 WeakPolarHBondContact CB-OG1 3.37Å; A85-T123 PolarHBondContact O-N 2.95Å; A85-T123 PolarHBondContact O-OG1 3.5Å; R87-T123 HydrophobicContact CB-CG2 3.71Å; W121-T123 HydrophobicContact CH2-CG2 4.35Å; W121-T123 HydrophobicContact CZ2-CG2 4.43Å; W121-T123 PolarHBondContact O-N 2.89Å; T123-Y125 CarbonylContact C-O 3.51Å; T123-Y125 PolarHBondContact O-N 3Å
124K97.5Very high98.1Very high105 Ų10542 Ų4246%0.45722%0.219SC..THydrogen-bonded Turntrans-68.5-18.216882-179.7-173.8163.30112.3N122 D136N122-K124 WeakPolarHBondContact ND2-CD 3.46Å; N122-K124 WeakPolarHBondContact ND2-CE 3.32Å; N122-K124 PolarHBondContact O-N 3.23Å; N122-K124 VanDerWaalsContact O-N 3.13Å; N122-K124 WeakPolarHBondContact OD1-CB 3.14Å; N122-K124 VanDerWaalsContact OD1-CG 3.29Å; N122-K124 WeakPolarHBondContact OD1-CG 3.42Å; N122-K124 PolarHBondContact OD1-N 3.01Å; K124-D136 VanDerWaalsContact CE-OD2 3.31Å; K124-D136 WeakPolarHBondContact CE-OD2 3.29Å; K124-D136 IonicContact NZ-OD1 3.09Å; K124-D136 PolarHBondContact NZ-OD1 2.71Å; K124-D136 VanDerWaalsContact NZ-OD1 3.09Å; K124-D136 IonicContact NZ-OD2 2.58Å; K124-D136 PolarHBondContact NZ-OD2 2.81Å
125Y97.9Very high98Very high29 Ų2945.3 Ų45.311%0.11424%0.241CC..SBendtrans-94.4160.9172.2-61.1-66.3000109.6W121 N122 T123 Q130 A131 H134 D136W121-Y125 WeakPolarHBondContact CZ3-O 3.32Å; N122-Y125 HydrophobicContact CB-CD2 3.96Å; N122-Y125 HydrophobicContact CB-CE2 4.19Å; N122-Y125 PolarHBondContact O-N 2.77Å; T123-Y125 CarbonylContact C-O 3.51Å; T123-Y125 PolarHBondContact O-N 3Å; Y125-Q130 VanDerWaalsContact CB-OE1 3.3Å; Y125-Q130 HydrophobicContact CD1-CG 4.46Å; Y125-A131 HydrophobicContact CD2-CB 3.66Å; Y125-A131 HydrophobicContact CG-CB 4.09Å; Y125-H134 AromaticContact CD1-CE1 3.87Å; Y125-H134 AromaticContact CD1-ND1 3.74Å; Y125-H134 HydrophobicContact CE1-CB 4.02Å; Y125-H134 AromaticContact CE1-CD2 3.66Å; Y125-H134 AromaticContact CE1-CE1 3.46Å; Y125-H134 VanDerWaalsContact CE1-CE1 3.46Å; Y125-H134 WeakPolarHBondContact CE1-CE1 3.29Å; Y125-H134 AromaticContact CE1-CG 3.4Å; Y125-H134 VanDerWaalsContact CE1-CG 3.4Å; Y125-H134 AromaticContact CE1-ND1 3.27Å; Y125-H134 VanDerWaalsContact CE1-ND1 3.27Å; Y125-H134 WeakPolarHBondContact CE1-ND1 3.34Å; Y125-H134 AromaticContact CE1-NE2 3.71Å; Y125-H134 HydrophobicContact CE2-CB 3.89Å; Y125-H134 AromaticContact CZ-CD2 3.82Å; Y125-H134 AromaticContact CZ-CG 3.31Å; Y125-H134 AromaticContact CZ-ND1 3.58Å; Y125-H134 WeakPolarHBondContact OH-CB 3.49Å; Y125-H134 PolarHBondContact OH-CD2 2.88Å; Y125-H134 VanDerWaalsContact OH-CG 3.23Å; Y125-D136 PolarHBondContact OH-OD1 2.88Å
126D96.4Very high97.9Very high130 Ų13047.1 Ų47.170%0.69525%0.251SS*.SBendtrans-71.5-35.4-174.8-59.9-43000112.3Q130D126-Q130 PolarHBondContact OD2-NE2 2.87Å; D126-Q130 PolarHBondContact OD2-OE1 3.44Å
127D97.1Very high97.9Very high70 Ų7047.1 Ų47.137%0.37425%0.251SS..SBendtrans-153.2165.7-177.570.749.7000112.5K129 Q130 A131D127-K129 PolarHBondContact O-N 3.13Å; D127-K129 VanDerWaalsContact OD1-CA 3.3Å; D127-K129 WeakPolarHBondContact OD1-CA 3.22Å; D127-K129 VanDerWaalsContact OD1-CB 3.23Å; D127-K129 WeakPolarHBondContact OD1-CB 3.36Å; D127-K129 PolarHBondContact OD1-N 2.87Å; D127-Q130 PolarHBondContact O-N 2.84Å; D127-Q130 PolarHBondContact OD1-N 2.81Å; D127-A131 WeakPolarHBondContact O-CB 3.38Å; D127-A131 PolarHBondContact O-N 2.94Å
128P97.6Very high97.9Very high43 Ų4347.5 Ų47.528%0.27925%0.252SS..Hα-helixtrans-58.8-28.7179.4-25.533.1000115L89 W121 G132L89-P128 HydrophobicContact CD1-CB 4.15Å; L89-P128 HydrophobicContact CD1-CG 3.87Å; L89-P128 HydrophobicContact CD2-CB 4.07Å; W121-P128 HydrophobicContact CB-CB 4.23Å; W121-P128 HydrophobicContact CD2-CB 4.32Å; W121-P128 HydrophobicContact CD2-CG 3.8Å; W121-P128 HydrophobicContact CE3-CG 4.42Å; W121-P128 HydrophobicContact CG-CB 4.03Å; W121-P128 HydrophobicContact CG-CG 3.83Å; W121-P128 HydrophobicContact CZ2-CG 4.44Å; P128-G132 PolarHBondContact O-N 2.95Å
129K97.2Very high97.9Very high176 Ų17647.5 Ų47.577%0.76525%0.252SS*.Hα-helixtrans-74.9-43.9-179179-171.8176.9-173.10110.7D127 A131 G132 S133D127-K129 PolarHBondContact O-N 3.13Å; D127-K129 VanDerWaalsContact OD1-CA 3.3Å; D127-K129 WeakPolarHBondContact OD1-CA 3.22Å; D127-K129 VanDerWaalsContact OD1-CB 3.23Å; D127-K129 WeakPolarHBondContact OD1-CB 3.36Å; D127-K129 PolarHBondContact OD1-N 2.87Å; K129-A131 VanDerWaalsContact C-N 3.33Å; K129-G132 PolarHBondContact O-N 2.95Å; K129-S133 PolarHBondContact O-N 2.85Å; K129-S133 PolarHBondContact O-OG 2.88Å; K129-S133 VanDerWaalsContact O-OG 3.13Å
130Q98.1Very high97.9Very high67 Ų6747.1 Ų47.131%0.31325%0.25SS..Hα-helixtrans-63.7-43.3172.7-169-166.159.400110Y125 D126 D127 G132 S133 H134Y125-Q130 VanDerWaalsContact CB-OE1 3.3Å; Y125-Q130 HydrophobicContact CD1-CG 4.46Å; D126-Q130 PolarHBondContact OD2-NE2 2.87Å; D126-Q130 PolarHBondContact OD2-OE1 3.44Å; D127-Q130 PolarHBondContact O-N 2.84Å; D127-Q130 PolarHBondContact OD1-N 2.81Å; Q130-G132 PolarHBondContact O-N 3.49Å; Q130-S133 WeakPolarHBondContact O-CB 3.44Å; Q130-S133 PolarHBondContact O-N 3.38Å; Q130-S133 VanDerWaalsContact O-N 3.13Å; Q130-H134 PolarHBondContact O-ND1 3.5Å
131A98.2Very high97.9Very high0 Ų047.1 Ų47.10%025%0.25CS..Hα-helixtrans-56.3-52174.700000110.9W121 Y125 D127 K129 S133 H134 G137W121-A131 HydrophobicContact CB-CB 4.19Å; W121-A131 HydrophobicContact CE3-CB 4.24Å; Y125-A131 HydrophobicContact CD2-CB 3.66Å; Y125-A131 HydrophobicContact CG-CB 4.09Å; D127-A131 WeakPolarHBondContact O-CB 3.38Å; D127-A131 PolarHBondContact O-N 2.94Å; K129-A131 VanDerWaalsContact C-N 3.33Å; A131-S133 PolarHBondContact O-N 2.73Å; A131-H134 PolarHBondContact O-N 3.44Å; A131-G137 WeakPolarHBondContact CB-O 3.44Å; A131-G137 WeakPolarHBondContact O-CA 3.29Å
132G97.6Very high97.9Very high19 Ų1946.1 Ų46.120%0.19625%0.246CC..THydrogen-bonded Turntrans-60-6.317900000116.2P128 K129 Q130 C205P128-G132 PolarHBondContact O-N 2.95Å; K129-G132 PolarHBondContact O-N 2.95Å; Q130-G132 PolarHBondContact O-N 3.49Å; G132-C205 WeakPolarHBondContact O-CB 3.5Å; G132-C205 PolarHBondContact O-SG 2.99Å; G132-C205 VanDerWaalsContact O-SG 3.4Å
133S97.3Very high97.9Very high94 Ų9446.1 Ų46.166%0.65725%0.246SC*.THydrogen-bonded Turntrans-93.10.1173.7-55.30000113.7K129 Q130 A131K129-S133 PolarHBondContact O-N 2.85Å; K129-S133 PolarHBondContact O-OG 2.88Å; K129-S133 VanDerWaalsContact O-OG 3.13Å; Q130-S133 WeakPolarHBondContact O-CB 3.44Å; Q130-S133 PolarHBondContact O-N 3.38Å; Q130-S133 VanDerWaalsContact O-N 3.13Å; A131-S133 PolarHBondContact O-N 2.73Å
134H98.2Very high98Very high70 Ų7043.9 Ų43.932%0.32423%0.233SC..SBendtrans-123.6148-177.1-64.989.3000112.2Y125 Q130 A131 D136 G137 C205Y125-H134 AromaticContact CD1-CE1 3.87Å; Y125-H134 AromaticContact CD1-ND1 3.74Å; Y125-H134 HydrophobicContact CE1-CB 4.02Å; Y125-H134 AromaticContact CE1-CD2 3.66Å; Y125-H134 AromaticContact CE1-CE1 3.46Å; Y125-H134 VanDerWaalsContact CE1-CE1 3.46Å; Y125-H134 WeakPolarHBondContact CE1-CE1 3.29Å; Y125-H134 AromaticContact CE1-CG 3.4Å; Y125-H134 VanDerWaalsContact CE1-CG 3.4Å; Y125-H134 AromaticContact CE1-ND1 3.27Å; Y125-H134 VanDerWaalsContact CE1-ND1 3.27Å; Y125-H134 WeakPolarHBondContact CE1-ND1 3.34Å; Y125-H134 AromaticContact CE1-NE2 3.71Å; Y125-H134 HydrophobicContact CE2-CB 3.89Å; Y125-H134 AromaticContact CZ-CD2 3.82Å; Y125-H134 AromaticContact CZ-CG 3.31Å; Y125-H134 AromaticContact CZ-ND1 3.58Å; Y125-H134 WeakPolarHBondContact OH-CB 3.49Å; Y125-H134 PolarHBondContact OH-CD2 2.88Å; Y125-H134 VanDerWaalsContact OH-CG 3.23Å; Q130-H134 PolarHBondContact O-ND1 3.5Å; A131-H134 PolarHBondContact O-N 3.44Å; H134-D136 PolarHBondContact O-N 2.7Å; H134-D136 VanDerWaalsContact O-N 3.14Å; H134-G137 PolarHBondContact O-N 3.41Å; H134-C205 VanDerWaalsContact O-CA 3.26Å; H134-C205 WeakPolarHBondContact O-CA 3.33Å; H134-C205 WeakPolarHBondContact O-CB 3.43Å
135P97.2Very high98.1Very high70 Ų7038.9 Ų38.946%0.45521%0.211SC..THydrogen-bonded Turntrans-61.7-24.1-17523.7-34.6000114.9C205P135-C205 CarbonylContact O-C 3.53Å
136D97.8Very high98.1Very high38 Ų3842.7 Ų42.720%0.20323%0.228CC..THydrogen-bonded Turntrans-112.721.8178.472.9-25.9000112.7N122 K124 Y125 H134 L207N122-D136 WeakPolarHBondContact CB-O 3.42Å; N122-D136 PolarHBondContact ND2-O 3.08Å; K124-D136 VanDerWaalsContact CE-OD2 3.31Å; K124-D136 WeakPolarHBondContact CE-OD2 3.29Å; K124-D136 IonicContact NZ-OD1 3.09Å; K124-D136 PolarHBondContact NZ-OD1 2.71Å; K124-D136 VanDerWaalsContact NZ-OD1 3.09Å; K124-D136 IonicContact NZ-OD2 2.58Å; K124-D136 PolarHBondContact NZ-OD2 2.81Å; Y125-D136 PolarHBondContact OH-OD1 2.88Å; H134-D136 PolarHBondContact O-N 2.7Å; H134-D136 VanDerWaalsContact O-N 3.14Å; D136-L207 HydrophobicContact CB-CD1 3.95Å
137G98.4Very high98.1Very high0 Ų042.7 Ų42.70%022%0.219CC..SBendtrans-75.3-33.1-174.800000114.9W121 N122 A131 H134 C205W121-G137 CarbonylContact C-O 3.54Å; W121-G137 WeakPolarHBondContact CA-O 3.44Å; N122-G137 WeakPolarHBondContact CB-O 3.3Å; N122-G137 PolarHBondContact N-O 3.29Å; A131-G137 WeakPolarHBondContact CB-O 3.44Å; A131-G137 WeakPolarHBondContact O-CA 3.29Å; H134-G137 PolarHBondContact O-N 3.41Å; G137-C205 PolarHBondContact N-O 3.47Å
138I98.8Very high98.1Very high9 Ų940.2 Ų40.25%0.04621%0.207CC..EExtended strand (participates in β ladder)trans-122.4138.6-174.9-55.6-61000108.4V119 H120 W121 V140 C205 V206 L207V119-I138 HydrophobicContact CG1-CG2 3.81Å; H120-I138 CarbonylContact O-C 3.49Å; H120-I138 VanDerWaalsContact O-CA 3.28Å; H120-I138 WeakPolarHBondContact O-CA 3.45Å; H120-I138 VanDerWaalsContact O-CG2 3.3Å; H120-I138 WeakPolarHBondContact O-CG2 3.39Å; W121-I138 HydrophobicContact CB-CD1 3.93Å; I138-V140 HydrophobicContact CG2-CG2 3.82Å; I138-C205 WeakPolarHBondContact CB-O 3.46Å; I138-C205 PolarHBondContact N-O 3.01Å; I138-V206 HydrophobicContact CB-CG2 4.08Å; I138-V206 HydrophobicContact CG2-CG2 4.04Å; I138-V206 CarbonylContact O-C 3.57Å; I138-V206 WeakPolarHBondContact O-CA 3.46Å; I138-L207 PolarHBondContact O-N 3.32Å
139A98.8Very high98.1Very high0 Ų045.6 Ų45.60%023%0.228CC..EExtended strand (participates in β ladder)trans-117.3131.1165.200000108.6M76 L81 F86 H120 L207M76-A139 HydrophobicContact CE-CB 3.55Å; L81-A139 HydrophobicContact CD1-CB 3.84Å; L81-A139 HydrophobicContact CD2-CB 4.28Å; F86-A139 HydrophobicContact CB-CB 4.44Å; F86-A139 HydrophobicContact CD1-CB 3.3Å; F86-A139 HydrophobicContact CE1-CB 3.5Å; F86-A139 VanDerWaalsContact CE1-CB 3.5Å; F86-A139 HydrophobicContact CG-CB 3.86Å; F86-A139 HydrophobicContact CZ-CB 4.22Å; H120-A139 WeakPolarHBondContact CA-O 3.46Å; H120-A139 HydrophobicContact CB-CB 4.49Å; H120-A139 WeakPolarHBondContact CB-O 3.43Å; H120-A139 PolarHBondContact N-O 3.23Å; H120-A139 PolarHBondContact ND1-O 2.89Å; H120-A139 PolarHBondContact O-N 3.07Å; A139-L207 WeakPolarHBondContact CA-O 3.43Å
140V98.8Very high98.1Very high2 Ų246 Ų461%0.01223%0.225CC..EExtended strand (participates in β ladder)trans-118.8125.8177.6-175.90000109.3H117 L118 V119 I138 V206 L207 W208 T209H117-V140 HydrophobicContact CB-CG1 3.8Å; L118-V140 WeakPolarHBondContact O-CA 3.41Å; V119-V140 HydrophobicContact CB-CG2 4.46Å; V119-V140 HydrophobicContact CG1-CG2 4.26Å; V119-V140 HydrophobicContact CG2-CG1 4.32Å; V119-V140 HydrophobicContact CG2-CG2 4.08Å; I138-V140 HydrophobicContact CG2-CG2 3.82Å; V140-V206 HydrophobicContact CB-CG1 3.94Å; V140-V206 HydrophobicContact CG2-CG1 3.57Å; V140-V206 HydrophobicContact CG2-CG2 4.49Å; V140-L207 PolarHBondContact N-O 3.46Å; V140-L207 VanDerWaalsContact N-O 3.14Å; V140-W208 HydrophobicContact CB-CD2 4.25Å; V140-W208 HydrophobicContact CB-CE3 3.89Å; V140-W208 HydrophobicContact CB-CH2 3.95Å; V140-W208 HydrophobicContact CB-CZ2 4.3Å; V140-W208 HydrophobicContact CB-CZ3 3.75Å; V140-W208 HydrophobicContact CG1-CE3 3.92Å; V140-W208 HydrophobicContact CG1-CH2 3.54Å; V140-W208 HydrophobicContact CG1-CZ2 4.34Å; V140-W208 HydrophobicContact CG1-CZ3 3.3Å; V140-W208 HydrophobicContact CG2-CH2 4.46Å; V140-T209 PolarHBondContact O-N 3.08Å
141L98.8Very high98.1Very high0 Ų046 Ų460%023%0.227CC..EExtended strand (participates in β ladder)trans-86.1118.3164.4-53.1179.2000108.1F47 Y49 M76 H117 L118 L184 T209 F211F47-L141 HydrophobicContact CD1-CD1 4.27Å; F47-L141 HydrophobicContact CE1-CD1 3.49Å; F47-L141 VanDerWaalsContact CE1-CD1 3.49Å; F47-L141 HydrophobicContact CE1-CD2 4.34Å; F47-L141 HydrophobicContact CZ-CD1 3.94Å; Y49-L141 VanDerWaalsContact OH-CD1 3.29Å; Y49-L141 WeakPolarHBondContact OH-CD1 3.43Å; M76-L141 HydrophobicContact CE-CD2 3.94Å; M76-L141 HydrophobicContact CE-CG 4.47Å; M76-L141 HydrophobicContact SD-CD1 3.94Å; M76-L141 HydrophobicContact SD-CD2 3.8Å; M76-L141 HydrophobicContact SD-CG 3.87Å; H117-L141 WeakPolarHBondContact CA-O 3.34Å; L118-L141 HydrophobicContact CB-CB 4.15Å; L118-L141 HydrophobicContact CB-CD1 4.37Å; L118-L141 HydrophobicContact CB-CG 4.5Å; L118-L141 HydrophobicContact CD1-CB 4.47Å; L118-L141 HydrophobicContact CD2-CD1 4.45Å; L118-L141 PolarHBondContact N-O 2.84Å; L118-L141 PolarHBondContact O-N 3.21Å; L141-L184 HydrophobicContact CD1-CD2 3.88Å; L141-T209 CarbonylContact C-O 3.51Å; L141-T209 VanDerWaalsContact CA-O 3.29Å; L141-T209 WeakPolarHBondContact CA-O 3.49Å; L141-T209 HydrophobicContact CD2-CG2 3.94Å; L141-F211 HydrophobicContact CB-CE2 4.02Å; L141-F211 HydrophobicContact CD1-CE2 4.25Å; L141-F211 HydrophobicContact CD2-CE2 4.24Å; L141-F211 HydrophobicContact CD2-CZ 4.4Å; L141-F211 HydrophobicContact CG-CE2 4.4Å
142G98.8Very high98.1Very high0 Ų047 Ų470%023%0.232CC..EExtended strand (participates in β ladder)trans-97.6127.9171.200000110.1T209 F211G142-T209 PolarHBondContact N-O 2.91Å; G142-F211 PolarHBondContact O-N 3.26Å
143V98.8Very high98Very high0 Ų051.2 Ų51.20%026%0.256CS..EExtended strand (participates in β ladder)trans-126.3119.7178.7-1760000109.2E115 I116 L118 F183 F211 I215E115-V143 CarbonylContact C-O 3.57Å; E115-V143 VanDerWaalsContact CA-O 3.3Å; E115-V143 WeakPolarHBondContact CA-O 3.15Å; I116-V143 PolarHBondContact N-O 2.83Å; I116-V143 PolarHBondContact O-N 2.8Å; L118-V143 HydrophobicContact CD1-CG2 4.36Å; V143-F183 WeakPolarHBondContact CG1-O 3.49Å; V143-F183 VanDerWaalsContact CG2-O 3.32Å; V143-F183 WeakPolarHBondContact CG2-O 3.43Å; V143-F211 HydrophobicContact CG2-CD2 3.65Å; V143-F211 HydrophobicContact CG2-CE2 4.13Å; V143-I215 HydrophobicContact CG1-CD1 4.4Å; V143-I215 HydrophobicContact CG1-CG1 4.11Å; V143-I215 HydrophobicContact CG1-CG2 3.92Å
144F98.7Very high98Very high0 Ų050.9 Ų50.90%024%0.243CC..EExtended strand (participates in β ladder)trans-73.3142.7177.7-67.4-59.1000112.4H105 V107 Y112 E115 W191 L210 P214 I215H105-F144 HydrophobicContact CB-CE1 3.8Å; H105-F144 HydrophobicContact CB-CZ 3.75Å; V107-F144 HydrophobicContact CG2-CE2 3.73Å; V107-F144 HydrophobicContact CG2-CZ 3.86Å; Y112-F144 HydrophobicContact CD1-CB 3.99Å; Y112-F144 HydrophobicContact CD1-CG 4.47Å; Y112-F144 HydrophobicContact CD2-CB 3.9Å; Y112-F144 AromaticContact CD2-CD1 3.45Å; Y112-F144 HydrophobicContact CD2-CD1 3.45Å; Y112-F144 VanDerWaalsContact CD2-CD1 3.45Å; Y112-F144 AromaticContact CD2-CD2 3.97Å; Y112-F144 HydrophobicContact CD2-CD2 3.97Å; Y112-F144 AromaticContact CD2-CE1 3.82Å; Y112-F144 HydrophobicContact CD2-CE1 3.82Å; Y112-F144 HydrophobicContact CD2-CE2 4.29Å; Y112-F144 AromaticContact CD2-CG 3.5Å; Y112-F144 HydrophobicContact CD2-CG 3.5Å; Y112-F144 HydrophobicContact CD2-CZ 4.19Å; Y112-F144 HydrophobicContact CE1-CB 4.34Å; Y112-F144 HydrophobicContact CE2-CB 4.29Å; Y112-F144 HydrophobicContact CE2-CD1 4.08Å; Y112-F144 AromaticContact CE2-CD2 3.75Å; Y112-F144 HydrophobicContact CE2-CD2 3.75Å; Y112-F144 HydrophobicContact CE2-CE1 4.28Å; Y112-F144 AromaticContact CE2-CE2 3.96Å; Y112-F144 HydrophobicContact CE2-CE2 3.96Å; Y112-F144 AromaticContact CE2-CG 3.79Å; Y112-F144 HydrophobicContact CE2-CG 3.79Å; Y112-F144 HydrophobicContact CE2-CZ 4.19Å; Y112-F144 HydrophobicContact CG-CB 3.75Å; Y112-F144 AromaticContact CG-CD1 3.96Å; Y112-F144 HydrophobicContact CG-CD1 3.96Å; Y112-F144 AromaticContact CG-CG 3.9Å; Y112-F144 HydrophobicContact CG-CG 3.9Å; E115-F144 HydrophobicContact CB-CD1 4.46Å; E115-F144 HydrophobicContact CG-CD1 4.27Å; F144-W191 HydrophobicContact CE2-CZ3 4.42Å; F144-L210 HydrophobicContact CD2-CD1 4.34Å; F144-L210 HydrophobicContact CE1-CD1 4.18Å; F144-L210 HydrophobicContact CE2-CD1 3.76Å; F144-L210 HydrophobicContact CE2-CD2 3.8Å; F144-L210 HydrophobicContact CE2-CG 3.77Å; F144-L210 HydrophobicContact CZ-CD1 3.7Å; F144-L210 HydrophobicContact CZ-CD2 3.65Å; F144-L210 HydrophobicContact CZ-CG 3.96Å; F144-P214 HydrophobicContact CB-CB 3.8Å; F144-P214 CarbonylContact O-C 3.6Å; F144-P214 WeakPolarHBondContact O-CA 3.5Å; F144-P214 WeakPolarHBondContact O-CB 3.29Å; F144-I215 PolarHBondContact O-N 3.05Å
145L98.7Very high97.9Very high0 Ų047.6 Ų47.60%023%0.228CC..EExtended strand (participates in β ladder)trans-100.4112.1169.7-64.1-176.7000109.6Y112 A113 G114 I116 I215 I217 F225Y112-L145 WeakPolarHBondContact CB-O 3.4Å; A113-L145 WeakPolarHBondContact CB-O 3.05Å; A113-L145 PolarHBondContact N-O 3.39Å; G114-L145 PolarHBondContact N-O 3.38Å; G114-L145 PolarHBondContact O-N 2.81Å; I116-L145 HydrophobicContact CD1-CD1 4.37Å; I116-L145 HydrophobicContact CD1-CD2 3.81Å; I116-L145 HydrophobicContact CD1-CG 4.37Å; I116-L145 HydrophobicContact CG1-CD1 4.21Å; I116-L145 HydrophobicContact CG1-CD2 4.17Å; I116-L145 HydrophobicContact CG1-CG 4.22Å; L145-I215 HydrophobicContact CD2-CD1 3.55Å; L145-I215 HydrophobicContact CD2-CG1 3.36Å; L145-I217 HydrophobicContact CB-CG2 3.98Å; L145-I217 HydrophobicContact CD1-CD1 4.4Å; L145-F225 HydrophobicContact CD1-CE2 4.04Å; L145-F225 HydrophobicContact CD1-CZ 4.38Å
146K98.3Very high98Very high108 Ų10847.9 Ų47.947%0.4723%0.228SC..EExtended strand (participates in β ladder)trans-102.4128.7176.2-173.1176-178.7179.60110.2Y112 S148 P214 I215 L216 I217Y112-K146 HydrophobicContact CD1-CB 3.97Å; Y112-K146 HydrophobicContact CD1-CG 4.28Å; Y112-K146 HydrophobicContact CE1-CB 4.36Å; Y112-K146 HydrophobicContact CE1-CD 4.33Å; K146-S148 PolarHBondContact O-N 3.25Å; K146-P214 HydrophobicContact CB-CB 3.67Å; K146-P214 HydrophobicContact CB-CG 3.72Å; K146-P214 HydrophobicContact CD-CG 3.89Å; K146-P214 HydrophobicContact CG-CG 4.46Å; K146-I215 PolarHBondContact N-O 3.15Å; K146-L216 HydrophobicContact CB-CD2 4.06Å; K146-L216 HydrophobicContact CD-CD2 4.36Å; K146-L216 HydrophobicContact CG-CD2 4.38Å; K146-L216 CarbonylContact O-C 3.6Å; K146-L216 WeakPolarHBondContact O-CA 3.23Å; K146-I217 PolarHBondContact O-N 3.29Å
147R97.4Very high97.9Very high131 Ų13147.9 Ų47.949%0.49423%0.233SC..EExtended strand (participates in β ladder)trans-55.7133.4174.7-177.3-176.5174.1-162.51.9110.9A99 I217 D219A99-R147 HydrophobicContact CB-CB 4.23Å; R147-I217 CarbonylContact C-O 3.51Å; R147-I217 WeakPolarHBondContact CA-O 3.35Å; R147-D219 WeakPolarHBondContact CD-OD1 3.39Å; R147-D219 IonicContact CZ-OD1 3.51Å; R147-D219 IonicContact CZ-OD2 3.13Å; R147-D219 IonicContact NE-OD1 2.84Å; R147-D219 PolarHBondContact NE-OD1 2.8Å; R147-D219 IonicContact NE-OD2 2.82Å; R147-D219 PolarHBondContact NE-OD2 3.27Å; R147-D219 IonicContact NH2-OD1 3.74Å; R147-D219 IonicContact NH2-OD2 2.68Å; R147-D219 PolarHBondContact NH2-OD2 3.03Å
148S97.1Very high97.9Very high18 Ų1847.9 Ų47.913%0.12623%0.234CC..EExtended strand (participates in β ladder)trans-131.7167.2172.155.70000111.3K146 W150 I217 S218K146-S148 PolarHBondContact O-N 3.25Å; S148-W150 VanDerWaalsContact C-N 3.35Å; S148-W150 PolarHBondContact OG-O 3.31Å; S148-I217 PolarHBondContact N-O 2.99Å; S148-I217 VanDerWaalsContact OG-C 3.24Å; S148-I217 PolarHBondContact OG-N 3.28Å; S148-I217 PolarHBondContact OG-O 3.11Å; S148-S218 WeakPolarHBondContact O-CA 3.22Å
149E96.4Very high97.8Very high156 Ų15648.7 Ų48.773%0.72924%0.239SC*.SBendtrans-72.6-31.6171.4-174.5174.5-174.600111.9
150W97.8Very high97.7Very high185 Ų18552.1 Ų52.170%0.70126%0.263SS*.SBendtrans-100.4141.4-171.4-48.2106.3000112.4S148S148-W150 VanDerWaalsContact C-N 3.35Å; S148-W150 PolarHBondContact OG-O 3.31Å
151D98.3Very high97.7Very high65 Ų6552.2 Ų52.235%0.34826%0.263SS..  trans-58.8135.6168.2-75.4-2.7000108.8P153 S218 K220 Q221D151-P153 VanDerWaalsContact O-CD 3.28Å; D151-P153 WeakPolarHBondContact O-CD 3.29Å; D151-S218 WeakPolarHBondContact OD1-CB 3.39Å; D151-S218 PolarHBondContact OD1-OG 2.93Å; D151-K220 IonicContact OD2-NZ 3.25Å; D151-K220 PolarHBondContact OD2-NZ 3.18Å; D151-Q221 HydrophobicContact CB-CG 4.41Å
152N97.8Very high97.7Very high22 Ų2252.2 Ų52.212%0.11826%0.263CS..  trans-83.1112.7170.6-177.8-20.1000109.4K154 L155 L216 Q221N152-K154 PolarHBondContact O-N 3.46Å; N152-K154 VanDerWaalsContact O-N 3.16Å; N152-K154 VanDerWaalsContact OD1-CB 3.27Å; N152-K154 WeakPolarHBondContact OD1-CB 3.4Å; N152-K154 PolarHBondContact OD1-N 3.41Å; N152-L155 HydrophobicContact CB-CD1 4.28Å; N152-L155 HydrophobicContact CB-CG 4.29Å; N152-L155 PolarHBondContact O-N 2.87Å; N152-L216 WeakPolarHBondContact CB-O 3.45Å; N152-L216 PolarHBondContact ND2-O 2.88Å; N152-Q221 PolarHBondContact O-NE2 3.32Å
153P97.2Very high97.6Very high107 Ų10756.7 Ų56.770%0.69529%0.29SS*.G310 helixtrans-61.3-28.7-176-23.535.3000113.3D151 L155 T156D151-P153 VanDerWaalsContact O-CD 3.28Å; D151-P153 WeakPolarHBondContact O-CD 3.29Å; P153-L155 PolarHBondContact O-N 3.43Å; P153-T156 PolarHBondContact O-N 2.77Å; P153-T156 PolarHBondContact O-OG1 3.5Å
154K96.1Very high97.5Very high88 Ų8860.4 Ų60.438%0.38331%0.311SS..G310 helixtrans-63.5-26178.4-59.4179.7177.1175.20111.8N152 V182 D186N152-K154 PolarHBondContact O-N 3.46Å; N152-K154 VanDerWaalsContact O-N 3.16Å; N152-K154 VanDerWaalsContact OD1-CB 3.27Å; N152-K154 WeakPolarHBondContact OD1-CB 3.4Å; N152-K154 PolarHBondContact OD1-N 3.41Å; K154-V182 HydrophobicContact CB-CB 4.01Å; K154-V182 HydrophobicContact CB-CG1 4.41Å; K154-V182 WeakPolarHBondContact O-CB 3.05Å; K154-D186 IonicContact NZ-OD1 3.53Å; K154-D186 PolarHBondContact NZ-OD1 2.86Å; K154-D186 IonicContact NZ-OD2 3.8Å
155L97.3Very high97.5Very high0 Ų060.4 Ų60.40%031%0.311CS..G310 helixtrans-98.5-5.7-177.2-59.6-177.6000114.4N152 P153 A157 L158 V159 V182 F183 I215 I217N152-L155 HydrophobicContact CB-CD1 4.28Å; N152-L155 HydrophobicContact CB-CG 4.29Å; N152-L155 PolarHBondContact O-N 2.87Å; P153-L155 PolarHBondContact O-N 3.43Å; L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.44Å; L155-L158 PolarHBondContact O-N 2.84Å; L155-L158 VanDerWaalsContact O-N 3.15Å; L155-V159 WeakPolarHBondContact O-CG2 3.37Å; L155-V159 PolarHBondContact O-N 2.93Å; L155-V182 HydrophobicContact CD2-CG2 4.45Å; L155-F183 HydrophobicContact CD2-CD1 4.07Å; L155-F183 HydrophobicContact CD2-CE1 4.02Å; L155-I215 HydrophobicContact CD1-CD1 4.19Å; L155-I215 HydrophobicContact CD2-CD1 4.34Å; L155-I217 HydrophobicContact CD1-CB 4.39Å; L155-I217 HydrophobicContact CD1-CD1 3.93Å; L155-I217 HydrophobicContact CD1-CG1 4.18Å
156T97.3Very high97.5Very high77 Ų7766.2 Ų66.247%0.47233%0.332SS..Hα-helixtrans-56.1-45.3-175-62.10000112.7P153 V159 S160P153-T156 PolarHBondContact O-N 2.77Å; P153-T156 PolarHBondContact O-OG1 3.5Å; T156-V159 PolarHBondContact O-N 2.81Å; T156-S160 WeakPolarHBondContact O-CB 3.21Å; T156-S160 PolarHBondContact O-N 2.88Å
157A96.5Very high97.5Very high37 Ų3763.5 Ų63.531%0.30632%0.319SS..Hα-helixtrans-62.2-45.6179.100000111.6L155 S160 I161 V177 V178L155-A157 VanDerWaalsContact C-N 3.33Å; L155-A157 PolarHBondContact O-N 3.44Å; A157-S160 PolarHBondContact O-N 3.48Å; A157-I161 VanDerWaalsContact O-CD1 3.29Å; A157-I161 WeakPolarHBondContact O-CD1 3.46Å; A157-I161 VanDerWaalsContact O-CG1 3.24Å; A157-I161 WeakPolarHBondContact O-CG1 3.33Å; A157-I161 PolarHBondContact O-N 2.74Å; A157-I161 VanDerWaalsContact O-N 3.09Å; A157-V177 HydrophobicContact CB-CG1 3.98Å; A157-V178 HydrophobicContact CB-CG2 4.47Å
158L97.7Very high97.5Very high1 Ų161 Ų611%0.00531%0.312CS..Hα-helixtrans-58.7-53.9177173.465.5000111I57 W64 L155 S160 I161 L162 F183 F225I57-L158 HydrophobicContact CD1-CD1 3.46Å; I57-L158 VanDerWaalsContact CD1-CD1 3.46Å; W64-L158 HydrophobicContact CH2-CD2 3.94Å; W64-L158 HydrophobicContact CZ2-CD2 3.83Å; L155-L158 PolarHBondContact O-N 2.84Å; L155-L158 VanDerWaalsContact O-N 3.15Å; L158-S160 PolarHBondContact O-N 3.27Å; L158-I161 WeakPolarHBondContact O-CA 3.42Å; L158-I161 WeakPolarHBondContact O-CB 3.15Å; L158-I161 PolarHBondContact O-N 2.83Å; L158-L162 HydrophobicContact CD1-CD2 4.16Å; L158-L162 HydrophobicContact CD1-CG 4.48Å; L158-L162 WeakPolarHBondContact O-CG 3.47Å; L158-L162 PolarHBondContact O-N 3.09Å; L158-F183 HydrophobicContact CD2-CE1 3.63Å; L158-F183 HydrophobicContact CD2-CZ 3.99Å; L158-F225 HydrophobicContact CD2-CZ 4.38Å
159V97.8Very high97.6Very high25 Ų2563.3 Ų63.315%0.15234%0.338CS..Hα-helixtrans-59.8-38.1-176.7173.90000111.2L155 T156 I161 L162 Q221 F225L155-V159 WeakPolarHBondContact O-CG2 3.37Å; L155-V159 PolarHBondContact O-N 2.93Å; T156-V159 PolarHBondContact O-N 2.81Å; V159-I161 VanDerWaalsContact C-N 3.3Å; V159-I161 PolarHBondContact O-N 2.63Å; V159-L162 PolarHBondContact O-N 2.96Å; V159-Q221 HydrophobicContact CG2-CB 4Å; V159-Q221 HydrophobicContact CG2-CG 4.07Å; V159-F225 HydrophobicContact CG2-CE1 3.97Å
160S97.4Very high97.7Very high73 Ų7358 Ų5851%0.5131%0.314SS..Hα-helixtrans-65.7-31.3174.2-175.80000113.1T156 A157 L158 T163T156-S160 WeakPolarHBondContact O-CB 3.21Å; T156-S160 PolarHBondContact O-N 2.88Å; A157-S160 PolarHBondContact O-N 3.48Å; L158-S160 PolarHBondContact O-N 3.27Å; S160-T163 PolarHBondContact O-OG1 3Å
161I97.5Very high97.7Very high4 Ų453 Ų532%0.02131%0.307CS..Hα-helixtrans-75.4-31.9177.6-69.6157.9000111.2I57 A157 L158 V159 T163 D164 R172 L174 V177 V178I57-I161 HydrophobicContact CD1-CG2 4.46Å; I57-I161 HydrophobicContact CG2-CG2 3.4Å; A157-I161 VanDerWaalsContact O-CD1 3.29Å; A157-I161 WeakPolarHBondContact O-CD1 3.46Å; A157-I161 VanDerWaalsContact O-CG1 3.24Å; A157-I161 WeakPolarHBondContact O-CG1 3.33Å; A157-I161 PolarHBondContact O-N 2.74Å; A157-I161 VanDerWaalsContact O-N 3.09Å; L158-I161 WeakPolarHBondContact O-CA 3.42Å; L158-I161 WeakPolarHBondContact O-CB 3.15Å; L158-I161 PolarHBondContact O-N 2.83Å; V159-I161 VanDerWaalsContact C-N 3.3Å; V159-I161 PolarHBondContact O-N 2.63Å; I161-T163 PolarHBondContact O-N 3.1Å; I161-T163 VanDerWaalsContact O-N 3.11Å; I161-D164 WeakPolarHBondContact O-CB 3.41Å; I161-D164 PolarHBondContact O-N 3.18Å; I161-R172 VanDerWaalsContact CG1-NH1 3.33Å; I161-R172 HydrophobicContact CG2-CB 4.46Å; I161-R172 HydrophobicContact CG2-CG 4.5Å; I161-L174 HydrophobicContact CD1-CD2 3.76Å; I161-V177 HydrophobicContact CD1-CG1 4.49Å; I161-V178 HydrophobicContact CD1-CG2 3.94Å
162L98.3Very high97.7Very high0 Ų054.5 Ų54.50%031%0.308CS..Hα-helixtrans-58.9-25.7-179.5-64.6-173.4000113.2I57 W64 L158 V159 D164 I165 F225 L228I57-L162 HydrophobicContact CD1-CD2 3.8Å; W64-L162 HydrophobicContact CB-CD2 3.8Å; W64-L162 HydrophobicContact CD2-CD2 4.37Å; W64-L162 HydrophobicContact CG-CD2 3.73Å; L158-L162 HydrophobicContact CD1-CD2 4.16Å; L158-L162 HydrophobicContact CD1-CG 4.48Å; L158-L162 WeakPolarHBondContact O-CG 3.47Å; L158-L162 PolarHBondContact O-N 3.09Å; V159-L162 PolarHBondContact O-N 2.96Å; L162-D164 PolarHBondContact O-N 3.06Å; L162-I165 HydrophobicContact CD2-CD1 4Å; L162-I165 HydrophobicContact CD2-CG1 4.4Å; L162-I165 PolarHBondContact O-N 3.12Å; L162-F225 HydrophobicContact CD1-CD1 3.95Å; L162-F225 HydrophobicContact CD1-CE1 4.22Å; L162-F225 HydrophobicContact CD1-CG 4.22Å; L162-L228 HydrophobicContact CB-CD2 4.36Å; L162-L228 HydrophobicContact CD2-CD1 4.45Å; L162-L228 WeakPolarHBondContact O-CD2 3.34Å
163T97.2Very high97.7Very high93 Ų9358 Ų5857%0.57133%0.326SS*.G310 helixtrans-64.5-25.1176.362.40000113.2S160 I161S160-T163 PolarHBondContact O-OG1 3Å; I161-T163 PolarHBondContact O-N 3.1Å; I161-T163 VanDerWaalsContact O-N 3.11Å
164D97.4Very high97.6Very high79 Ų7953 Ų5342%0.42229%0.294SS..G310 helixtrans-86.2-14.6-177.4-56.7-24.1000112.6I161 L162 R172I161-D164 WeakPolarHBondContact O-CB 3.41Å; I161-D164 PolarHBondContact O-N 3.18Å; L162-D164 PolarHBondContact O-N 3.06Å; D164-R172 WeakPolarHBondContact OD2-CD 3.29Å; D164-R172 IonicContact OD2-CZ 2.73Å; D164-R172 IonicContact OD2-NE 3.88Å; D164-R172 IonicContact OD2-NH1 3.44Å; D164-R172 PolarHBondContact OD2-NH1 2.91Å
165I98.3Very high97.5Very high0 Ų055 Ų550%031%0.309CS..G310 helixtrans-122.335.9-176.260.1160.9000112.1I57 N59 W64 L162 Y167 Q170 R172I57-I165 HydrophobicContact CD1-CD1 4.02Å; I57-I165 HydrophobicContact CG1-CD1 3.76Å; I57-I165 HydrophobicContact CG2-CD1 4.35Å; N59-I165 HydrophobicContact CB-CB 4.39Å; N59-I165 WeakPolarHBondContact CB-O 3.44Å; N59-I165 PolarHBondContact ND2-O 3.3Å; W64-I165 HydrophobicContact CB-CD1 4.23Å; L162-I165 HydrophobicContact CD2-CD1 4Å; L162-I165 HydrophobicContact CD2-CG1 4.4Å; L162-I165 PolarHBondContact O-N 3.12Å; I165-Y167 PolarHBondContact O-N 2.83Å; I165-Y167 VanDerWaalsContact O-N 3.16Å; I165-Q170 HydrophobicContact CB-CB 4.14Å; I165-Q170 HydrophobicContact CG2-CB 4.22Å; I165-R172 HydrophobicContact CG2-CB 4.18Å
166R98.1Very high97.3Very high122 Ų12256 Ų5646%0.4632%0.319SS..  trans-55-36.5-175.1-174.3173.6-177-169.1-2113.6N59 S227 L228 S229N59-R166 PolarHBondContact ND2-O 3.25Å; R166-S227 WeakPolarHBondContact CG-O 3.18Å; R166-S227 PolarHBondContact NE-O 3.33Å; R166-L228 CarbonylContact O-C 3.53Å; R166-L228 WeakPolarHBondContact O-CA 3.31Å; R166-S229 PolarHBondContact O-N 3.06Å
167Y98.5Very high97.2Very high50 Ų5056.5 Ų56.520%0.19632%0.322CS..SBendtrans-109.8152.3-173.1-59.1-81.8000112.3N59 I165 G169 Q170 Q233 A238N59-Y167 WeakPolarHBondContact CB-O 3.34Å; N59-Y167 PolarHBondContact ND2-O 3.09Å; I165-Y167 PolarHBondContact O-N 2.83Å; I165-Y167 VanDerWaalsContact O-N 3.16Å; Y167-G169 PolarHBondContact O-N 3.1Å; Y167-Q170 WeakPolarHBondContact O-CB 3.29Å; Y167-Q170 WeakPolarHBondContact O-CG 3.32Å; Y167-Q170 PolarHBondContact O-N 3.25Å; Y167-Q170 VanDerWaalsContact O-N 3.14Å; Y167-Q233 HydrophobicContact CD1-CB 4.46Å; Y167-Q233 HydrophobicContact CD2-CB 3.85Å; Y167-Q233 HydrophobicContact CD2-CG 3.81Å; Y167-Q233 HydrophobicContact CE2-CG 4.06Å; Y167-Q233 HydrophobicContact CG-CB 3.81Å; Y167-Q233 HydrophobicContact CG-CG 4.24Å; Y167-A238 HydrophobicContact CD1-CB 4.34Å; Y167-A238 HydrophobicContact CE1-CB 4.11Å
168K98.1Very high97.1Very high80 Ų8055 Ų5535%0.34831%0.308SS..BIsolated β-bridgetrans-51.6135.7175.8177.6-180175-169.10111.2N59 Q170 S230 G231 E232N59-K168 PolarHBondContact ND2-N 2.95Å; N59-K168 WeakPolarHBondContact OD1-CA 3.31Å; K168-Q170 VanDerWaalsContact C-N 3.3Å; K168-Q170 PolarHBondContact O-N 3.02Å; K168-S230 VanDerWaalsContact CD-O 3.29Å; K168-S230 WeakPolarHBondContact CD-O 3.25Å; K168-G231 WeakPolarHBondContact CB-O 3.45Å; K168-G231 PolarHBondContact N-O 3.09Å; K168-E232 HydrophobicContact CB-CG 4.34Å; K168-E232 HydrophobicContact CD-CG 4.37Å; K168-E232 HydrophobicContact CG-CG 4.47Å
169G97.9Very high96.9Very high65 Ų6557.3 Ų57.367%0.6732%0.321SS*.THydrogen-bonded Turntrans88.4-13.7179.200000114.2N59 Y167N59-G169 PolarHBondContact O-N 3.25Å; Y167-G169 PolarHBondContact O-N 3.1Å
170Q98.6Very high96.8Very high46 Ų4656.1 Ų56.122%0.21531%0.314CS..  trans-73.3146.2173.5-64.3-176.7-42.900111.1R58 N59 I165 Y167 K168 Q233R58-Q170 VanDerWaalsContact CA-O 3.29Å; R58-Q170 WeakPolarHBondContact CA-O 3.32Å; R58-Q170 WeakPolarHBondContact CB-O 3.45Å; N59-Q170 PolarHBondContact N-O 3.3Å; I165-Q170 HydrophobicContact CB-CB 4.14Å; I165-Q170 HydrophobicContact CG2-CB 4.22Å; Y167-Q170 WeakPolarHBondContact O-CB 3.29Å; Y167-Q170 WeakPolarHBondContact O-CG 3.32Å; Y167-Q170 PolarHBondContact O-N 3.25Å; Y167-Q170 VanDerWaalsContact O-N 3.14Å; K168-Q170 VanDerWaalsContact C-N 3.3Å; K168-Q170 PolarHBondContact O-N 3.02Å; Q170-Q233 VanDerWaalsContact NE2-OE1 3.13Å
171S98.4Very high96.8Very high79 Ų7956.9 Ų56.955%0.55231%0.309SS*.EExtended strand (participates in β ladder)trans-146.9159.3179.162.90000111.7I57I57-S171 CarbonylContact O-C 3.3Å; I57-S171 WeakPolarHBondContact O-CA 3.35Å; I57-S171 WeakPolarHBondContact O-CB 3.49Å
172R97.8Very high96.7Very high97 Ų9758 Ų5837%0.36632%0.316SS..EExtended strand (participates in β ladder)trans-144.3138.6176.4179.4169.7171.6-157.6-4110.1T56 I57 I161 D164 I165T56-R172 WeakPolarHBondContact CA-O 3.45Å; I57-R172 HydrophobicContact CG2-CB 4.22Å; I57-R172 PolarHBondContact N-O 2.83Å; I57-R172 PolarHBondContact O-N 2.88Å; I161-R172 VanDerWaalsContact CG1-NH1 3.33Å; I161-R172 HydrophobicContact CG2-CB 4.46Å; I161-R172 HydrophobicContact CG2-CG 4.5Å; D164-R172 WeakPolarHBondContact OD2-CD 3.29Å; D164-R172 IonicContact OD2-CZ 2.73Å; D164-R172 IonicContact OD2-NE 3.88Å; D164-R172 IonicContact OD2-NH1 3.44Å; D164-R172 PolarHBondContact OD2-NH1 2.91Å; I165-R172 HydrophobicContact CG2-CB 4.18Å
173D97.6Very high96.7Very high95 Ų9558 Ų5851%0.50832%0.316SS..EExtended strand (participates in β ladder)trans-70.2134.3171.1-66.6-23.9000110.6T56T56-D173 VanDerWaalsContact CG2-OD1 3.3Å; T56-D173 WeakPolarHBondContact CG2-OD1 3.19Å
174L97Very high96.7Very high2 Ų253.8 Ų53.81%0.0129%0.29CS..  trans-83-27.5-178.1-72.6175.7000113.3L54 K55 I57 I66 I161 G176 V177 V178L54-L174 HydrophobicContact CB-CD1 3.72Å; L54-L174 HydrophobicContact CD1-CD1 4.31Å; K55-L174 PolarHBondContact O-N 3.18Å; I57-L174 HydrophobicContact CB-CD1 4.33Å; I57-L174 HydrophobicContact CB-CD2 3.99Å; I57-L174 HydrophobicContact CB-CG 4.19Å; I57-L174 HydrophobicContact CG2-CD2 3.65Å; I57-L174 HydrophobicContact CG2-CG 4.15Å; I66-L174 HydrophobicContact CB-CD1 4.3Å; I66-L174 HydrophobicContact CD1-CD1 3.99Å; I66-L174 HydrophobicContact CG1-CD1 4.01Å; I66-L174 HydrophobicContact CG2-CD1 3.43Å; I66-L174 VanDerWaalsContact CG2-CD1 3.43Å; I161-L174 HydrophobicContact CD1-CD2 3.76Å; L174-G176 PolarHBondContact O-N 2.95Å; L174-V177 VanDerWaalsContact O-CB 3.28Å; L174-V177 WeakPolarHBondContact O-CB 3.29Å; L174-V177 VanDerWaalsContact O-CG2 3.27Å; L174-V177 WeakPolarHBondContact O-CG2 3.32Å; L174-V177 PolarHBondContact O-N 2.78Å; L174-V178 HydrophobicContact CD2-CG2 4.02Å
175N93.2Very high96.6Very high130 Ų13050.2 Ų50.270%0.69527%0.272SS*.THydrogen-bonded Turntrans46.440.9175.8-62.6-41000113.9V177N175-V177 PolarHBondContact O-N 2.53Å
176G93.1Very high96.2Very high21 Ų2156.4 Ų56.422%0.21630%0.304CS..THydrogen-bonded Turntrans73.22.4178.200000116S51 L174 V178S51-G176 WeakPolarHBondContact CB-O 3.31Å; L174-G176 PolarHBondContact O-N 2.95Å; G176-V178 VanDerWaalsContact C-N 3.26Å; G176-V178 PolarHBondContact O-N 3.2Å
177V94.4Very high95.7Very high88 Ų8853.4 Ų53.453%0.53330%0.3SS..  trans-67.6-26.6-177176.80000112.5A157 I161 L174 N175A157-V177 HydrophobicContact CB-CG1 3.98Å; I161-V177 HydrophobicContact CD1-CG1 4.49Å; L174-V177 VanDerWaalsContact O-CB 3.28Å; L174-V177 WeakPolarHBondContact O-CB 3.29Å; L174-V177 VanDerWaalsContact O-CG2 3.27Å; L174-V177 WeakPolarHBondContact O-CG2 3.32Å; L174-V177 PolarHBondContact O-N 2.78Å; N175-V177 PolarHBondContact O-N 2.53Å
178V95.3Very high95.3Very high4 Ų454.8 Ų54.82%0.02431%0.305CS..SBendtrans-111129.4176.7-179.10000108.8L54 A157 I161 L174 G176 V182 F183L54-V178 HydrophobicContact CD1-CB 4.3Å; L54-V178 HydrophobicContact CD1-CG1 4.1Å; L54-V178 WeakPolarHBondContact CD1-O 3.29Å; A157-V178 HydrophobicContact CB-CG2 4.47Å; I161-V178 HydrophobicContact CD1-CG2 3.94Å; L174-V178 HydrophobicContact CD2-CG2 4.02Å; G176-V178 VanDerWaalsContact C-N 3.26Å; G176-V178 PolarHBondContact O-N 3.2Å; V178-V182 HydrophobicContact CG1-CG2 4.13Å; V178-F183 HydrophobicContact CG1-CE2 4.04Å; V178-F183 HydrophobicContact CG1-CZ 4.01Å
179N93.6Very high95.1Very high50 Ų5051.2 Ų51.227%0.26729%0.29SS..  trans-99.3133.7170.9-176.3-48.4000109S51 E181 V182S51-N179 WeakPolarHBondContact OG-CB 3.3Å; S51-N179 PolarHBondContact OG-ND2 3.14Å; N179-E181 PolarHBondContact O-N 2.81Å; N179-E181 VanDerWaalsContact O-N 3.09Å; N179-E181 VanDerWaalsContact OD1-CB 3.31Å; N179-E181 WeakPolarHBondContact OD1-CB 3.39Å; N179-E181 WeakPolarHBondContact OD1-CG 3.15Å; N179-E181 PolarHBondContact OD1-N 3.5Å; N179-V182 HydrophobicContact CB-CG1 4.33Å; N179-V182 WeakPolarHBondContact O-CG1 3.36Å; N179-V182 WeakPolarHBondContact O-CG2 3.45Å; N179-V182 PolarHBondContact O-N 3.5Å
180P96.3Very high95.1Very high0 Ų048.1 Ų48.10%026%0.258CS..G310 helixtrans-55.7-26.7177.9-23.731.6000114.9Y49 L54 L88 I91 L118 V182 F183Y49-P180 HydrophobicContact CD1-CB 4.47Å; Y49-P180 HydrophobicContact CD2-CB 3.56Å; Y49-P180 HydrophobicContact CD2-CG 4.39Å; Y49-P180 HydrophobicContact CE2-CB 4.06Å; Y49-P180 HydrophobicContact CG-CB 3.77Å; Y49-P180 HydrophobicContact CG-CG 4.12Å; L54-P180 HydrophobicContact CD1-CG 3.81Å; L54-P180 HydrophobicContact CD2-CG 3.84Å; L54-P180 HydrophobicContact CG-CG 3.81Å; L88-P180 HydrophobicContact CD2-CB 4.08Å; L88-P180 HydrophobicContact CD2-CG 3.9Å; I91-P180 HydrophobicContact CD1-CB 4.15Å; L118-P180 HydrophobicContact CD2-CB 4.49Å; P180-V182 PolarHBondContact O-N 3.27Å; P180-F183 VanDerWaalsContact O-CD2 3.29Å; P180-F183 WeakPolarHBondContact O-CD2 3.33Å; P180-F183 PolarHBondContact O-N 3.16Å
181E95.5Very high95.1Very high89 Ų8946.1 Ų46.142%0.41625%0.248SC..G310 helixtrans-65.6-18.9178-66-172.7-170.400113.6Y49 N179 F183 L184Y49-E181 HydrophobicContact CD2-CG 3.78Å; N179-E181 PolarHBondContact O-N 2.81Å; N179-E181 VanDerWaalsContact O-N 3.09Å; N179-E181 VanDerWaalsContact OD1-CB 3.31Å; N179-E181 WeakPolarHBondContact OD1-CB 3.39Å; N179-E181 WeakPolarHBondContact OD1-CG 3.15Å; N179-E181 PolarHBondContact OD1-N 3.5Å; E181-F183 PolarHBondContact O-N 3.05Å; E181-F183 VanDerWaalsContact O-N 3.1Å; E181-L184 PolarHBondContact O-N 3.44Å
182V96.4Very high95.1Very high28 Ų2842.5 Ų42.517%0.1722%0.223CC..G310 helixtrans-61.5-21.2176.1-56.10000112.6K154 L155 V178 N179 P180K154-V182 HydrophobicContact CB-CB 4.01Å; K154-V182 HydrophobicContact CB-CG1 4.41Å; K154-V182 WeakPolarHBondContact O-CB 3.05Å; L155-V182 HydrophobicContact CD2-CG2 4.45Å; V178-V182 HydrophobicContact CG1-CG2 4.13Å; N179-V182 HydrophobicContact CB-CG1 4.33Å; N179-V182 WeakPolarHBondContact O-CG1 3.36Å; N179-V182 WeakPolarHBondContact O-CG2 3.45Å; N179-V182 PolarHBondContact O-N 3.5Å; P180-V182 PolarHBondContact O-N 3.27Å
183F97.9Very high95.1Very high0 Ų038.2 Ų38.20%021%0.207CC..G310 helixtrans-88.2-9.1179.2-56.7-59.2000113.4W64 I66 I91 I116 L118 V143 L155 L158 V178 P180 E181W64-F183 HydrophobicContact CH2-CE1 4.28Å; W64-F183 HydrophobicContact CH2-CZ 4.45Å; I66-F183 HydrophobicContact CD1-CE2 4.2Å; I66-F183 HydrophobicContact CD1-CZ 4.1Å; I91-F183 HydrophobicContact CD1-CD2 3.73Å; I91-F183 HydrophobicContact CD1-CE2 3.66Å; I91-F183 HydrophobicContact CG2-CD2 4.14Å; I91-F183 HydrophobicContact CG2-CE2 4.13Å; I116-F183 HydrophobicContact CD1-CD1 3.59Å; I116-F183 HydrophobicContact CD1-CE1 4.11Å; I116-F183 HydrophobicContact CD1-CG 4.5Å; I116-F183 HydrophobicContact CG2-CB 4.35Å; I116-F183 HydrophobicContact CG2-CD1 4.22Å; I116-F183 HydrophobicContact CG2-CG 4.29Å; L118-F183 HydrophobicContact CD1-CB 3.9Å; V143-F183 WeakPolarHBondContact CG1-O 3.49Å; V143-F183 VanDerWaalsContact CG2-O 3.32Å; V143-F183 WeakPolarHBondContact CG2-O 3.43Å; L155-F183 HydrophobicContact CD2-CD1 4.07Å; L155-F183 HydrophobicContact CD2-CE1 4.02Å; L158-F183 HydrophobicContact CD2-CE1 3.63Å; L158-F183 HydrophobicContact CD2-CZ 3.99Å; V178-F183 HydrophobicContact CG1-CE2 4.04Å; V178-F183 HydrophobicContact CG1-CZ 4.01Å; P180-F183 VanDerWaalsContact O-CD2 3.29Å; P180-F183 WeakPolarHBondContact O-CD2 3.33Å; P180-F183 PolarHBondContact O-N 3.16Å; E181-F183 PolarHBondContact O-N 3.05Å; E181-F183 VanDerWaalsContact O-N 3.1Å
184L96.8Very high95.1Very high4 Ų438.3 Ų38.32%0.02120%0.204CC..SBendtrans-91.5142.8-177.1-61.5-178.6000111.3F47 Y49 L118 L141 E181 F211F47-L184 HydrophobicContact CD1-CD1 4.47Å; F47-L184 HydrophobicContact CD2-CD1 3.42Å; F47-L184 VanDerWaalsContact CD2-CD1 3.42Å; F47-L184 HydrophobicContact CE2-CD1 3.6Å; F47-L184 HydrophobicContact CG-CD1 3.91Å; F47-L184 HydrophobicContact CZ-CD1 4.22Å; Y49-L184 HydrophobicContact CE2-CD1 3.91Å; L118-L184 HydrophobicContact CD2-CD2 4.32Å; L141-L184 HydrophobicContact CD1-CD2 3.88Å; E181-L184 PolarHBondContact O-N 3.44Å; L184-F211 HydrophobicContact CD2-CE2 3.8Å; L184-F211 HydrophobicContact CD2-CZ 4.16Å
185P95.4Very high95.2Very high5 Ų538.4 Ų38.43%0.03221%0.205CC..  trans-72.7162.9169.331.2-32.8000111.3F211 E213 I215P185-F211 HydrophobicContact CG-CB 3.67Å; P185-F211 HydrophobicContact CG-CD1 3.84Å; P185-F211 HydrophobicContact CG-CD2 4.16Å; P185-F211 HydrophobicContact CG-CE1 4.49Å; P185-F211 HydrophobicContact CG-CG 3.63Å; P185-E213 HydrophobicContact CB-CB 3.9Å; P185-E213 HydrophobicContact CB-CG 4.01Å; P185-E213 WeakPolarHBondContact CB-O 3.43Å; P185-I215 HydrophobicContact CB-CG2 4.31Å
186D89.9Confident95.4Very high129 Ų12932.2 Ų32.269%0.6917%0.172SC*.SBendtrans-78.9-41.8-178.4-61.3-35.7000110.1K154 E213K154-D186 IonicContact NZ-OD1 3.53Å; K154-D186 PolarHBondContact NZ-OD1 2.86Å; K154-D186 IonicContact NZ-OD2 3.8Å; D186-E213 PolarHBondContact N-OE2 2.92Å
187V88.2Confident95.7Very high60 Ų6033.3 Ų33.336%0.36417%0.173SC..SBendtrans-90.2116.9173.2-175.10000110.3A189 E213V187-A189 VanDerWaalsContact C-N 3.34Å; V187-A189 HydrophobicContact CG1-CB 4.41Å; V187-A189 PolarHBondContact O-N 3.01Å; V187-E213 WeakPolarHBondContact CA-OE2 3.46Å; V187-E213 HydrophobicContact CB-CB 4.38Å; V187-E213 VanDerWaalsContact CB-OE2 3.25Å; V187-E213 WeakPolarHBondContact CB-OE2 3.49Å; V187-E213 PolarHBondContact N-OE2 3.28Å
188R89.4Confident95.9Very high79 Ų7929.3 Ų29.330%0.29815%0.149SC..  trans-9637.4-174-61.5-177.8-177.2173.53113.7A42 L45 F47 F190 F211A42-R188 HydrophobicContact CB-CB 4.27Å; A42-R188 WeakPolarHBondContact CB-O 3.4Å; L45-R188 HydrophobicContact CD1-CB 4.1Å; L45-R188 PolarHBondContact O-NH1 2.91Å; L45-R188 VanDerWaalsContact O-NH1 3.13Å; F47-R188 VanDerWaalsContact CD2-NH1 3.33Å; R188-F190 WeakPolarHBondContact O-CD1 3.42Å; R188-F211 HydrophobicContact CB-CD1 4.42Å; R188-F211 HydrophobicContact CB-CE1 3.97Å; R188-F211 HydrophobicContact CG-CE1 4.02Å
189A95Very high96Very high4 Ų430.5 Ų30.53%0.03316%0.156CC..  trans-65.9138.6164.900000108.9V187 F211 E212 Y258 S259V187-A189 VanDerWaalsContact C-N 3.34Å; V187-A189 HydrophobicContact CG1-CB 4.41Å; V187-A189 PolarHBondContact O-N 3.01Å; A189-F211 WeakPolarHBondContact O-CA 3.47Å; A189-E212 HydrophobicContact CB-CB 4.07Å; A189-E212 VanDerWaalsContact CB-OE2 3.29Å; A189-E212 WeakPolarHBondContact CB-OE2 3.25Å; A189-E212 PolarHBondContact O-N 2.64Å; A189-Y258 HydrophobicContact CB-CE2 4.45Å; A189-S259 WeakPolarHBondContact CA-O 3.34Å
190F97.3Very high96.1Very high0 Ų028.8 Ų28.80%015%0.148CC..EExtended strand (participates in β ladder)trans-152.6153.6-174.269.8-96.3000114L40 L45 H80 R188 T192 T209 L210 F211 Y258 S259L40-F190 HydrophobicContact CB-CZ 4.45Å; L40-F190 HydrophobicContact CD1-CE2 4.22Å; L45-F190 HydrophobicContact CD1-CD1 3.57Å; L45-F190 HydrophobicContact CD1-CE1 3.68Å; L45-F190 HydrophobicContact CD1-CG 4.48Å; L45-F190 HydrophobicContact CG-CD1 4.41Å; L45-F190 HydrophobicContact CG-CE1 4.04Å; H80-F190 AromaticContact CE1-CE2 3.8Å; H80-F190 AromaticContact CE1-CZ 3.8Å; H80-F190 AromaticContact ND1-CE2 3.99Å; H80-F190 AromaticContact ND1-CZ 3.81Å; R188-F190 WeakPolarHBondContact O-CD1 3.42Å; F190-T192 HydrophobicContact CD2-CG2 4.49Å; F190-T192 HydrophobicContact CE2-CG2 3.99Å; F190-T209 HydrophobicContact CB-CG2 3.98Å; F190-T209 HydrophobicContact CD1-CG2 4.39Å; F190-T209 HydrophobicContact CD2-CG2 3.7Å; F190-T209 HydrophobicContact CE2-CG2 4.25Å; F190-T209 HydrophobicContact CG-CG2 3.79Å; F190-L210 CarbonylContact C-O 3.52Å; F190-L210 VanDerWaalsContact CA-O 3.22Å; F190-L210 WeakPolarHBondContact CA-O 3.24Å; F190-L210 WeakPolarHBondContact CB-O 3.42Å; F190-F211 HydrophobicContact CB-CD1 4.3Å; F190-Y258 WeakPolarHBondContact O-CA 3.37Å; F190-Y258 WeakPolarHBondContact O-CD2 3.47Å; F190-S259 VanDerWaalsContact CE1-CB 3.5Å; F190-S259 PolarHBondContact N-O 2.84Å; F190-S259 PolarHBondContact O-N 2.89Å
191W98Very high96.1Very high4 Ų431.5 Ų31.52%0.01517%0.165CC..EExtended strand (participates in β ladder)trans-97.1146.4162.6-59.3-81.6000110.8I31 W34 V107 F144 T209 L210 E212 V256 R257 Y258I31-W191 HydrophobicContact CG2-CD2 3.85Å; I31-W191 HydrophobicContact CG2-CG 3.82Å; I31-W191 HydrophobicContact CG2-CZ2 4.42Å; W34-W191 AromaticContact CD2-CD1 3.94Å; W34-W191 AromaticContact CD2-NE1 3.28Å; W34-W191 VanDerWaalsContact CD2-NE1 3.28Å; W34-W191 AromaticContact CE2-NE1 3.6Å; W34-W191 AromaticContact CE3-NE1 3.48Å; W34-W191 AromaticContact CG-CD1 3.83Å; W34-W191 AromaticContact CG-NE1 3.63Å; W34-W191 HydrophobicContact CH2-CZ2 4.12Å; W34-W191 HydrophobicContact CZ2-CZ2 4.39Å; W34-W191 HydrophobicContact CZ3-CZ2 4.3Å; W34-W191 AromaticContact CZ3-NE1 3.93Å; V107-W191 HydrophobicContact CG1-CH2 3.97Å; V107-W191 HydrophobicContact CG1-CZ2 4.26Å; V107-W191 HydrophobicContact CG2-CH2 4Å; V107-W191 HydrophobicContact CG2-CZ3 3.96Å; F144-W191 HydrophobicContact CE2-CZ3 4.42Å; W191-T209 CarbonylContact O-C 3.59Å; W191-T209 WeakPolarHBondContact O-CA 3.29Å; W191-L210 HydrophobicContact CE3-CB 4.47Å; W191-L210 HydrophobicContact CE3-CD2 4.12Å; W191-L210 HydrophobicContact CE3-CG 4.22Å; W191-L210 PolarHBondContact N-O 2.72Å; W191-L210 PolarHBondContact O-N 2.61Å; W191-E212 HydrophobicContact CE3-CB 4.35Å; W191-E212 HydrophobicContact CH2-CB 3.7Å; W191-E212 HydrophobicContact CH2-CG 3.62Å; W191-E212 HydrophobicContact CZ2-CB 4.3Å; W191-E212 HydrophobicContact CZ2-CG 4.14Å; W191-E212 VanDerWaalsContact CZ3-CA 3.44Å; W191-E212 HydrophobicContact CZ3-CB 3.75Å; W191-E212 HydrophobicContact CZ3-CG 4.18Å; W191-V256 HydrophobicContact CB-CG1 3.69Å; W191-V256 HydrophobicContact CG-CG1 4Å; W191-R257 CarbonylContact C-O 3.52Å; W191-R257 VanDerWaalsContact CA-O 3.28Å; W191-R257 WeakPolarHBondContact CA-O 3.19Å; W191-Y258 AromaticContact CD1-CD2 3.55Å; W191-Y258 HydrophobicContact CD2-CD2 4.29Å; W191-Y258 AromaticContact CE2-CD2 3.9Å; W191-Y258 HydrophobicContact CG-CD2 4.08Å; W191-Y258 AromaticContact NE1-CD2 3.4Å
192T98.1Very high96.2Very high4 Ų427.2 Ų27.23%0.02515%0.145CC..EExtended strand (participates in β ladder)trans-137.4141.9174-175.20000112.1L40 H80 F190 W208 R257L40-T192 HydrophobicContact CD1-CG2 3.71Å; L40-T192 HydrophobicContact CD2-CG2 4.27Å; H80-T192 PolarHBondContact CD2-OG1 3.16Å; F190-T192 HydrophobicContact CD2-CG2 4.49Å; F190-T192 HydrophobicContact CE2-CG2 3.99Å; T192-W208 WeakPolarHBondContact CA-O 3.25Å; T192-W208 VanDerWaalsContact CB-O 3.24Å; T192-W208 WeakPolarHBondContact CB-O 3.39Å; T192-W208 PolarHBondContact OG1-O 3.22Å; T192-R257 HydrophobicContact CG2-CB 4.05Å; T192-R257 PolarHBondContact N-O 2.88Å; T192-R257 PolarHBondContact O-N 2.88Å
193Y98.2Very high96.3Very high6 Ų627.3 Ų27.32%0.02415%0.147CC..EExtended strand (participates in β ladder)trans-159.3157.5178.972.7-84.2000110.9S27 V29 I31 H105 W208S27-Y193 WeakPolarHBondContact CB-OH 3.46Å; S27-Y193 WeakPolarHBondContact OG-CE2 3.43Å; S27-Y193 PolarHBondContact OG-OH 3.45Å; V29-Y193 HydrophobicContact CG1-CE2 4.17Å; V29-Y193 HydrophobicContact CG2-CD1 4.43Å; V29-Y193 HydrophobicContact CG2-CE1 3.89Å; V29-Y193 HydrophobicContact CG2-CE2 4.05Å; I31-Y193 HydrophobicContact CD1-CD1 4.47Å; I31-Y193 HydrophobicContact CD1-CE1 4.46Å; H105-Y193 AromaticContact NE2-CE1 3.81Å; H105-Y193 AromaticContact NE2-CZ 3.61Å; H105-Y193 PolarHBondContact NE2-OH 3.43Å; Y193-W208 HydrophobicContact CD1-CB 3.71Å; Y193-W208 HydrophobicContact CD1-CG 4.38Å; Y193-W208 HydrophobicContact CE1-CB 3.4Å; Y193-W208 VanDerWaalsContact CE1-CB 3.4Å; Y193-W208 HydrophobicContact CE1-CD2 4.47Å; Y193-W208 AromaticContact CE1-CG 3.66Å; Y193-W208 HydrophobicContact CE1-CG 3.66Å; Y193-W208 HydrophobicContact CE2-CB 4.41Å; Y193-W208 AromaticContact CE2-CD1 3.67Å; Y193-W208 HydrophobicContact CE2-CG 4.17Å; Y193-W208 HydrophobicContact CG-CB 4.33Å; Y193-W208 AromaticContact CZ-CD1 3.41Å; Y193-W208 VanDerWaalsContact CZ-CD1 3.41Å; Y193-W208 AromaticContact CZ-CG 3.52Å; Y193-W208 PolarHBondContact N-O 2.95Å; Y193-W208 PolarHBondContact O-N 2.83Å
194E98.1Very high96.3Very high98 Ų9829.6 Ų29.646%0.45816%0.158SC..EExtended strand (participates in β ladder)trans-79132.8170.7-65.2177.4-163.800110.5R25 V206 L207 R254R25-E194 IonicContact NH1-OE2 3.18Å; R25-E194 PolarHBondContact NH1-OE2 2.89Å; E194-V206 CarbonylContact C-O 3.47Å; E194-L207 HydrophobicContact CG-CD2 3.79Å; E194-R254 WeakPolarHBondContact O-CD 3.02Å; E194-R254 PolarHBondContact O-NH1 2.86Å
195G98.4Very high96.4Very high3 Ų329.5 Ų29.53%0.03116%0.158CC..EExtended strand (participates in β ladder)trans-153.5-158.4-17300000114R25 S27 E204 C205 V206R25-G195 CarbonylContact O-C 3.54Å; R25-G195 WeakPolarHBondContact O-CA 3.45Å; S27-G195 WeakPolarHBondContact OG-CA 3.3Å; G195-E204 CarbonylContact O-C 3.53Å; G195-E204 WeakPolarHBondContact O-CA 3.48Å; G195-C205 PolarHBondContact O-N 3.29Å; G195-V206 PolarHBondContact N-O 3.24Å; G195-V206 PolarHBondContact O-N 2.87Å; G195-V206 VanDerWaalsContact O-N 3.12Å
196S98.6Very high96.6Very high0 Ų029.3 Ų29.30%016%0.156CC..  trans-122.9170.1-179.377.20000112.4R25 Q26 S27 C202 S203 W208R25-S196 PolarHBondContact O-N 3.05Å; Q26-S196 WeakPolarHBondContact CA-OG 3.37Å; Q26-S196 PolarHBondContact OE1-OG 2.87Å; S27-S196 VanDerWaalsContact CB-O 3.3Å; S27-S196 WeakPolarHBondContact CB-O 3.34Å; S27-S196 PolarHBondContact N-OG 3.25Å; S27-S196 PolarHBondContact OG-N 2.7Å; S27-S196 VanDerWaalsContact OG-N 3.1Å; S196-C202 WeakPolarHBondContact CB-O 3.39Å; S196-S203 CarbonylContact C-O 3.37Å; S196-S203 WeakPolarHBondContact CA-O 3.45Å; S196-S203 WeakPolarHBondContact CB-O 3.27Å; S196-W208 PolarHBondContact O-NE1 2.81Å; S196-W208 VanDerWaalsContact O-NE1 3.14Å
197L98.5Very high97Very high44 Ų4424.5 Ų24.523%0.2313%0.13CC..  trans-58.6143.8156.9-61.6174000109.1T199 S203 V206 R246L197-T199 VanDerWaalsContact C-N 3.29Å; L197-S203 PolarHBondContact N-O 2.64Å; L197-V206 HydrophobicContact CD2-CG2 3.78Å; L197-V206 HydrophobicContact CG-CG2 4.12Å; L197-R246 PolarHBondContact O-NH1 3.02Å
198T98.2Very high97.5Very high5 Ų521.7 Ų21.73%0.03111%0.113CC..SBendtrans-91.32.6177.358.20000112.4W14 P28 E104 W208 R246W14-T198 VanDerWaalsContact CZ3-O 3.26Å; W14-T198 WeakPolarHBondContact CZ3-O 3.3Å; P28-T198 HydrophobicContact CB-CG2 4.31Å; E104-T198 WeakPolarHBondContact OE2-CB 3.32Å; E104-T198 VanDerWaalsContact OE2-CG2 3.25Å; E104-T198 WeakPolarHBondContact OE2-CG2 3.44Å; E104-T198 PolarHBondContact OE2-OG1 3.3Å; T198-W208 HydrophobicContact CG2-CH2 4.1Å; T198-W208 HydrophobicContact CG2-CZ2 3.71Å; T198-R246 VanDerWaalsContact O-CD 3.31Å; T198-R246 WeakPolarHBondContact O-CD 3.32Å
199T97.4Very high97.9Very high29 Ų2918 Ų1818%0.17810%0.099CC..SBendtrans-128157172.653.40000110.4W3 Y5 W14 L197 C202W3-T199 HydrophobicContact CH2-CG2 3.38Å; W3-T199 HydrophobicContact CZ2-CG2 4.08Å; W3-T199 HydrophobicContact CZ3-CG2 3.77Å; Y5-T199 HydrophobicContact CE2-CG2 4.43Å; Y5-T199 WeakPolarHBondContact OH-CG2 3.39Å; W14-T199 HydrophobicContact CH2-CG2 4.49Å; L197-T199 VanDerWaalsContact C-N 3.29Å; T199-C202 VanDerWaalsContact C-SG 3.56Å; T199-C202 WeakPolarHBondContact O-CA 3.46Å; T199-C202 PolarHBondContact O-N 2.92Å
200P97Very high98.1Very high13 Ų1317.8 Ų17.88%0.08410%0.097CC..THydrogen-bonded Turntrans-52.7141.2178.4-33.542000113.9W3 W14 Y18 C202W3-P200 HydrophobicContact CB-CB 4.01Å; W3-P200 HydrophobicContact CB-CG 3.64Å; W3-P200 HydrophobicContact CD2-CB 4.31Å; W3-P200 HydrophobicContact CD2-CG 3.92Å; W3-P200 HydrophobicContact CE3-CG 4.19Å; W3-P200 HydrophobicContact CG-CB 3.79Å; W3-P200 HydrophobicContact CG-CG 3.65Å; W14-P200 HydrophobicContact CB-CG 4.28Å; W14-P200 HydrophobicContact CD2-CG 3.5Å; W14-P200 HydrophobicContact CE3-CG 3.85Å; W14-P200 HydrophobicContact CG-CG 3.72Å; W14-P200 HydrophobicContact CZ2-CG 4.39Å; W14-P200 HydrophobicContact CZ3-CG 4.41Å; Y18-P200 HydrophobicContact CD1-CB 3.95Å; Y18-P200 HydrophobicContact CD2-CB 3.62Å; Y18-P200 HydrophobicContact CD2-CG 3.89Å; Y18-P200 HydrophobicContact CE1-CB 3.94Å; Y18-P200 HydrophobicContact CE2-CB 3.64Å; Y18-P200 HydrophobicContact CE2-CG 3.93Å; Y18-P200 HydrophobicContact CG-CB 3.79Å; Y18-P200 HydrophobicContact CG-CG 4.47Å; P200-C202 VanDerWaalsContact C-N 3.27Å; P200-C202 VanDerWaalsContact CA-N 3.29Å
201P96.4Very high98.1Very high57 Ų5717.8 Ų17.837%0.3710%0.097SC..THydrogen-bonded Turncis-81.27.89.434.1-37.7000114.7Y18 S20 S203Y18-P201 HydrophobicContact CD1-CB 4.08Å; S20-P201 VanDerWaalsContact CB-O 3.31Å; S20-P201 WeakPolarHBondContact CB-O 3.18Å; P201-S203 VanDerWaalsContact C-N 3.32Å; P201-S203 WeakPolarHBondContact CG-OG 3.38Å; P201-S203 PolarHBondContact O-N 3.07Å
202C97.6Very high98Very high0 Ų021 Ų210%011%0.113CC..  trans61.338.5-178.5-48.50000112.9A21 Q26 S196 T199 P200 R246A21-C202 HydrophobicContact CB-CB 3.67Å; Q26-C202 PolarHBondContact NE2-O 3.47Å; Q26-C202 PolarHBondContact OE1-O 3.25Å; S196-C202 WeakPolarHBondContact CB-O 3.39Å; T199-C202 VanDerWaalsContact C-SG 3.56Å; T199-C202 WeakPolarHBondContact O-CA 3.46Å; T199-C202 PolarHBondContact O-N 2.92Å; P200-C202 VanDerWaalsContact C-N 3.27Å; P200-C202 VanDerWaalsContact CA-N 3.29Å; C202-R246 PolarHBondContact SG-NH1 2.92Å; C202-R246 VanDerWaalsContact SG-NH1 3.39Å
203S97.9Very high98Very high30 Ų3024 Ų2421%0.2113%0.127CC..  trans-60.2134.4178.7-63.80000111.7S196 L197 P201 C205S196-S203 CarbonylContact C-O 3.37Å; S196-S203 WeakPolarHBondContact CA-O 3.45Å; S196-S203 WeakPolarHBondContact CB-O 3.27Å; L197-S203 PolarHBondContact N-O 2.64Å; P201-S203 VanDerWaalsContact C-N 3.32Å; P201-S203 WeakPolarHBondContact CG-OG 3.38Å; P201-S203 PolarHBondContact O-N 3.07Å; S203-C205 VanDerWaalsContact CB-SG 3.6Å; S203-C205 PolarHBondContact O-N 3.37Å
204E98.2Very high98Very high48 Ų4824.9 Ų24.922%0.22413%0.133CC..SBendtrans-78.261.4174.9-60.1-174.116800111.9G23 N24 R25 G195G23-E204 WeakPolarHBondContact CA-OE1 3.28Å; N24-E204 PolarHBondContact N-OE1 2.84Å; R25-E204 WeakPolarHBondContact CA-OE1 3.48Å; R25-E204 HydrophobicContact CB-CG 4.19Å; R25-E204 IonicContact CZ-OE2 3.69Å; R25-E204 PolarHBondContact N-OE1 3Å; R25-E204 IonicContact NE-OE2 3.5Å; R25-E204 PolarHBondContact NE-OE2 3.14Å; R25-E204 IonicContact NH2-OE2 3.37Å; R25-E204 PolarHBondContact NH2-OE2 2.86Å; G195-E204 CarbonylContact O-C 3.53Å; G195-E204 WeakPolarHBondContact O-CA 3.48Å
205C98.3Very high98Very high2 Ų220.7 Ų20.71%0.01411%0.114CC..  trans-118.910.9-17558.60000113.9G132 H134 P135 G137 I138 G195 S203G132-C205 WeakPolarHBondContact O-CB 3.5Å; G132-C205 PolarHBondContact O-SG 2.99Å; G132-C205 VanDerWaalsContact O-SG 3.4Å; H134-C205 VanDerWaalsContact O-CA 3.26Å; H134-C205 WeakPolarHBondContact O-CA 3.33Å; H134-C205 WeakPolarHBondContact O-CB 3.43Å; P135-C205 CarbonylContact O-C 3.53Å; G137-C205 PolarHBondContact N-O 3.47Å; I138-C205 WeakPolarHBondContact CB-O 3.46Å; I138-C205 PolarHBondContact N-O 3.01Å; G195-C205 PolarHBondContact O-N 3.29Å; S203-C205 VanDerWaalsContact CB-SG 3.6Å; S203-C205 PolarHBondContact O-N 3.37Å
206V98.8Very high97.9Very high0 Ų024.9 Ų24.90%014%0.135CC..EExtended strand (participates in β ladder)trans-109.9129.6-167.2-177.20000112I138 V140 E194 G195 L197 W208I138-V206 HydrophobicContact CB-CG2 4.08Å; I138-V206 HydrophobicContact CG2-CG2 4.04Å; I138-V206 CarbonylContact O-C 3.57Å; I138-V206 WeakPolarHBondContact O-CA 3.46Å; V140-V206 HydrophobicContact CB-CG1 3.94Å; V140-V206 HydrophobicContact CG2-CG1 3.57Å; V140-V206 HydrophobicContact CG2-CG2 4.49Å; E194-V206 CarbonylContact C-O 3.47Å; G195-V206 PolarHBondContact N-O 3.24Å; G195-V206 PolarHBondContact O-N 2.87Å; G195-V206 VanDerWaalsContact O-N 3.12Å; L197-V206 HydrophobicContact CD2-CG2 3.78Å; L197-V206 HydrophobicContact CG-CG2 4.12Å; V206-W208 HydrophobicContact CG1-CD2 4.05Å; V206-W208 HydrophobicContact CG1-CG 3.95Å; V206-W208 HydrophobicContact CG1-CZ2 4.27Å; V206-W208 VanDerWaalsContact CG1-NE1 3.33Å
207L98.6Very high97.9Very high28 Ų2824.9 Ų24.915%0.14714%0.135CC..EExtended strand (participates in β ladder)trans-96.9105.9162.7-58.3179.1000108.6L81 F86 D136 I138 A139 V140 E194L81-L207 HydrophobicContact CD2-CB 3.58Å; L81-L207 HydrophobicContact CD2-CD1 3.52Å; L81-L207 HydrophobicContact CD2-CG 4.2Å; F86-L207 HydrophobicContact CZ-CD1 4.42Å; D136-L207 HydrophobicContact CB-CD1 3.95Å; I138-L207 PolarHBondContact O-N 3.32Å; A139-L207 WeakPolarHBondContact CA-O 3.43Å; V140-L207 PolarHBondContact N-O 3.46Å; V140-L207 VanDerWaalsContact N-O 3.14Å; E194-L207 HydrophobicContact CG-CD2 3.79Å
208W98.7Very high97.9Very high2 Ų222.9 Ų22.91%0.00813%0.125CC..EExtended strand (participates in β ladder)trans-79.5140.9-177.7-78.992.5000111.8S27 H105 H117 V140 T192 Y193 S196 T198 V206S27-W208 PolarHBondContact OG-NE1 3.34Å; H105-W208 AromaticContact CE1-CD2 3.95Å; H105-W208 AromaticContact CE1-CE3 3.66Å; H105-W208 AromaticContact CE1-CH2 3.82Å; H105-W208 AromaticContact CE1-CZ3 3.58Å; H117-W208 AromaticContact CD2-CH2 3.98Å; H117-W208 AromaticContact CD2-CZ3 3.85Å; H117-W208 AromaticContact CE1-CH2 3.48Å; H117-W208 VanDerWaalsContact CE1-CH2 3.48Å; H117-W208 WeakPolarHBondContact CE1-CH2 3.18Å; H117-W208 AromaticContact ND1-CH2 3.74Å; H117-W208 AromaticContact NE2-CH2 3.58Å; H117-W208 AromaticContact NE2-CZ3 3.71Å; V140-W208 HydrophobicContact CB-CD2 4.25Å; V140-W208 HydrophobicContact CB-CE3 3.89Å; V140-W208 HydrophobicContact CB-CH2 3.95Å; V140-W208 HydrophobicContact CB-CZ2 4.3Å; V140-W208 HydrophobicContact CB-CZ3 3.75Å; V140-W208 HydrophobicContact CG1-CE3 3.92Å; V140-W208 HydrophobicContact CG1-CH2 3.54Å; V140-W208 HydrophobicContact CG1-CZ2 4.34Å; V140-W208 HydrophobicContact CG1-CZ3 3.3Å; V140-W208 HydrophobicContact CG2-CH2 4.46Å; T192-W208 WeakPolarHBondContact CA-O 3.25Å; T192-W208 VanDerWaalsContact CB-O 3.24Å; T192-W208 WeakPolarHBondContact CB-O 3.39Å; T192-W208 PolarHBondContact OG1-O 3.22Å; Y193-W208 HydrophobicContact CD1-CB 3.71Å; Y193-W208 HydrophobicContact CD1-CG 4.38Å; Y193-W208 HydrophobicContact CE1-CB 3.4Å; Y193-W208 VanDerWaalsContact CE1-CB 3.4Å; Y193-W208 HydrophobicContact CE1-CD2 4.47Å; Y193-W208 AromaticContact CE1-CG 3.66Å; Y193-W208 HydrophobicContact CE1-CG 3.66Å; Y193-W208 HydrophobicContact CE2-CB 4.41Å; Y193-W208 AromaticContact CE2-CD1 3.67Å; Y193-W208 HydrophobicContact CE2-CG 4.17Å; Y193-W208 HydrophobicContact CG-CB 4.33Å; Y193-W208 AromaticContact CZ-CD1 3.41Å; Y193-W208 VanDerWaalsContact CZ-CD1 3.41Å; Y193-W208 AromaticContact CZ-CG 3.52Å; Y193-W208 PolarHBondContact N-O 2.95Å; Y193-W208 PolarHBondContact O-N 2.83Å; S196-W208 PolarHBondContact O-NE1 2.81Å; S196-W208 VanDerWaalsContact O-NE1 3.14Å; T198-W208 HydrophobicContact CG2-CH2 4.1Å; T198-W208 HydrophobicContact CG2-CZ2 3.71Å; V206-W208 HydrophobicContact CG1-CD2 4.05Å; V206-W208 HydrophobicContact CG1-CG 3.95Å; V206-W208 HydrophobicContact CG1-CZ2 4.27Å; V206-W208 VanDerWaalsContact CG1-NE1 3.33Å
209T98.4Very high97.8Very high0 Ų025.7 Ų25.70%014%0.139CC..EExtended strand (participates in β ladder)trans-129.999165.7-53.10000107.3L45 H80 V140 L141 G142 F190 W191L45-T209 HydrophobicContact CD2-CG2 4.25Å; H80-T209 PolarHBondContact NE2-OG1 3.4Å; V140-T209 PolarHBondContact O-N 3.08Å; L141-T209 CarbonylContact C-O 3.51Å; L141-T209 VanDerWaalsContact CA-O 3.29Å; L141-T209 WeakPolarHBondContact CA-O 3.49Å; L141-T209 HydrophobicContact CD2-CG2 3.94Å; G142-T209 PolarHBondContact N-O 2.91Å; F190-T209 HydrophobicContact CB-CG2 3.98Å; F190-T209 HydrophobicContact CD1-CG2 4.39Å; F190-T209 HydrophobicContact CD2-CG2 3.7Å; F190-T209 HydrophobicContact CE2-CG2 4.25Å; F190-T209 HydrophobicContact CG-CG2 3.79Å; W191-T209 CarbonylContact O-C 3.59Å; W191-T209 WeakPolarHBondContact O-CA 3.29Å
210L98.4Very high97.8Very high0 Ų031.5 Ų31.50%016%0.162CC..EExtended strand (participates in β ladder)trans-100.1116-177.3-176.967.8000108.6I31 H105 F144 F190 W191I31-L210 HydrophobicContact CD1-CD2 4.4Å; I31-L210 HydrophobicContact CG1-CD2 3.83Å; H105-L210 HydrophobicContact CB-CD1 4.44Å; H105-L210 HydrophobicContact CB-CD2 3.94Å; F144-L210 HydrophobicContact CD2-CD1 4.34Å; F144-L210 HydrophobicContact CE1-CD1 4.18Å; F144-L210 HydrophobicContact CE2-CD1 3.76Å; F144-L210 HydrophobicContact CE2-CD2 3.8Å; F144-L210 HydrophobicContact CE2-CG 3.77Å; F144-L210 HydrophobicContact CZ-CD1 3.7Å; F144-L210 HydrophobicContact CZ-CD2 3.65Å; F144-L210 HydrophobicContact CZ-CG 3.96Å; F190-L210 CarbonylContact C-O 3.52Å; F190-L210 VanDerWaalsContact CA-O 3.22Å; F190-L210 WeakPolarHBondContact CA-O 3.24Å; F190-L210 WeakPolarHBondContact CB-O 3.42Å; W191-L210 HydrophobicContact CE3-CB 4.47Å; W191-L210 HydrophobicContact CE3-CD2 4.12Å; W191-L210 HydrophobicContact CE3-CG 4.22Å; W191-L210 PolarHBondContact N-O 2.72Å; W191-L210 PolarHBondContact O-N 2.61Å
211F97.9Very high97.9Very high0 Ų031.1 Ų31.10%016%0.159CC..EExtended strand (participates in β ladder)trans-71.4136.7178.8-67.8-76.4000111.1L45 F47 L141 G142 V143 L184 P185 R188 A189 F190L45-F211 HydrophobicContact CD1-CE1 3.69Å; L45-F211 HydrophobicContact CD1-CZ 4.14Å; F47-F211 HydrophobicContact CE2-CZ 4.49Å; F47-F211 HydrophobicContact CZ-CZ 4.02Å; L141-F211 HydrophobicContact CB-CE2 4.02Å; L141-F211 HydrophobicContact CD1-CE2 4.25Å; L141-F211 HydrophobicContact CD2-CE2 4.24Å; L141-F211 HydrophobicContact CD2-CZ 4.4Å; L141-F211 HydrophobicContact CG-CE2 4.4Å; G142-F211 PolarHBondContact O-N 3.26Å; V143-F211 HydrophobicContact CG2-CD2 3.65Å; V143-F211 HydrophobicContact CG2-CE2 4.13Å; L184-F211 HydrophobicContact CD2-CE2 3.8Å; L184-F211 HydrophobicContact CD2-CZ 4.16Å; P185-F211 HydrophobicContact CG-CB 3.67Å; P185-F211 HydrophobicContact CG-CD1 3.84Å; P185-F211 HydrophobicContact CG-CD2 4.16Å; P185-F211 HydrophobicContact CG-CE1 4.49Å; P185-F211 HydrophobicContact CG-CG 3.63Å; R188-F211 HydrophobicContact CB-CD1 4.42Å; R188-F211 HydrophobicContact CB-CE1 3.97Å; R188-F211 HydrophobicContact CG-CE1 4.02Å; A189-F211 WeakPolarHBondContact O-CA 3.47Å; F190-F211 HydrophobicContact CB-CD1 4.3Å
212E97Very high98Very high71 Ų7128.4 Ų28.433%0.33214%0.142SC..SBendtrans-72.3-40.8176.4174.6175.9-153.200111.9A189 W191 P214 Y258A189-E212 HydrophobicContact CB-CB 4.07Å; A189-E212 VanDerWaalsContact CB-OE2 3.29Å; A189-E212 WeakPolarHBondContact CB-OE2 3.25Å; A189-E212 PolarHBondContact O-N 2.64Å; W191-E212 HydrophobicContact CE3-CB 4.35Å; W191-E212 HydrophobicContact CH2-CB 3.7Å; W191-E212 HydrophobicContact CH2-CG 3.62Å; W191-E212 HydrophobicContact CZ2-CB 4.3Å; W191-E212 HydrophobicContact CZ2-CG 4.14Å; W191-E212 VanDerWaalsContact CZ3-CA 3.44Å; W191-E212 HydrophobicContact CZ3-CB 3.75Å; W191-E212 HydrophobicContact CZ3-CG 4.18Å; E212-P214 WeakPolarHBondContact O-CD 3.44Å; E212-Y258 VanDerWaalsContact OE2-CE2 3.29Å; E212-Y258 WeakPolarHBondContact OE2-CE2 3.39Å; E212-Y258 VanDerWaalsContact OE2-CZ 3.29Å; E212-Y258 PolarHBondContact OE2-OH 2.68Å
213E96.8Very high97.9Very high68 Ų6833.3 Ų33.332%0.31817%0.165SC..SBendtrans-76.3120.5176.4-175.8173.6-131.600110.1P185 D186 V187P185-E213 HydrophobicContact CB-CB 3.9Å; P185-E213 HydrophobicContact CB-CG 4.01Å; P185-E213 WeakPolarHBondContact CB-O 3.43Å; D186-E213 PolarHBondContact N-OE2 2.92Å; V187-E213 WeakPolarHBondContact CA-OE2 3.46Å; V187-E213 HydrophobicContact CB-CB 4.38Å; V187-E213 VanDerWaalsContact CB-OE2 3.25Å; V187-E213 WeakPolarHBondContact CB-OE2 3.49Å; V187-E213 PolarHBondContact N-OE2 3.28Å
214P98Very high97.9Very high25 Ų2532.3 Ų32.316%0.16216%0.159CC..PPolyproline II helixtrans-76.2153.7171.333.4-34.7000110.2Y112 F144 K146 E212Y112-P214 HydrophobicContact CD1-CB 4.24Å; Y112-P214 HydrophobicContact CE1-CB 4.04Å; Y112-P214 HydrophobicContact CE1-CG 4.04Å; F144-P214 HydrophobicContact CB-CB 3.8Å; F144-P214 CarbonylContact O-C 3.6Å; F144-P214 WeakPolarHBondContact O-CA 3.5Å; F144-P214 WeakPolarHBondContact O-CB 3.29Å; K146-P214 HydrophobicContact CB-CB 3.67Å; K146-P214 HydrophobicContact CB-CG 3.72Å; K146-P214 HydrophobicContact CD-CG 3.89Å; K146-P214 HydrophobicContact CG-CG 4.46Å; E212-P214 WeakPolarHBondContact O-CD 3.44Å
215I98Very high97.9Very high10 Ų1030 Ų305%0.05115%0.149CC..EExtended strand (participates in β ladder)trans-83.3141160.966.5176.4000109.4I116 V143 F144 L145 K146 L155 P185I116-I215 HydrophobicContact CD1-CD1 4.15Å; V143-I215 HydrophobicContact CG1-CD1 4.4Å; V143-I215 HydrophobicContact CG1-CG1 4.11Å; V143-I215 HydrophobicContact CG1-CG2 3.92Å; F144-I215 PolarHBondContact O-N 3.05Å; L145-I215 HydrophobicContact CD2-CD1 3.55Å; L145-I215 HydrophobicContact CD2-CG1 3.36Å; K146-I215 PolarHBondContact N-O 3.15Å; L155-I215 HydrophobicContact CD1-CD1 4.19Å; L155-I215 HydrophobicContact CD2-CD1 4.34Å; P185-I215 HydrophobicContact CB-CG2 4.31Å
216L98Very high97.9Very high90 Ų9031.6 Ų31.647%0.47115%0.154SC..EExtended strand (participates in β ladder)trans-78.6148.5178.2-60.2-173.7000110.6K146 N152K146-L216 HydrophobicContact CB-CD2 4.06Å; K146-L216 HydrophobicContact CD-CD2 4.36Å; K146-L216 HydrophobicContact CG-CD2 4.38Å; K146-L216 CarbonylContact O-C 3.6Å; K146-L216 WeakPolarHBondContact O-CA 3.23Å; N152-L216 WeakPolarHBondContact CB-O 3.45Å; N152-L216 PolarHBondContact ND2-O 2.88Å
217I98.2Very high97.8Very high0 Ų033.4 Ų33.40%017%0.167CC..EExtended strand (participates in β ladder)trans-151.9137.1176.8-171.4171.2000110.1L145 K146 R147 S148 L155 Q221 L222 F225L145-I217 HydrophobicContact CB-CG2 3.98Å; L145-I217 HydrophobicContact CD1-CD1 4.4Å; K146-I217 PolarHBondContact O-N 3.29Å; R147-I217 CarbonylContact C-O 3.51Å; R147-I217 WeakPolarHBondContact CA-O 3.35Å; S148-I217 PolarHBondContact N-O 2.99Å; S148-I217 VanDerWaalsContact OG-C 3.24Å; S148-I217 PolarHBondContact OG-N 3.28Å; S148-I217 PolarHBondContact OG-O 3.11Å; L155-I217 HydrophobicContact CD1-CB 4.39Å; L155-I217 HydrophobicContact CD1-CD1 3.93Å; L155-I217 HydrophobicContact CD1-CG1 4.18Å; I217-Q221 HydrophobicContact CD1-CB 3.9Å; I217-Q221 HydrophobicContact CG1-CB 3.5Å; I217-Q221 VanDerWaalsContact CG1-CB 3.5Å; I217-L222 HydrophobicContact CD1-CD2 4.03Å; I217-L222 HydrophobicContact CD1-CG 4.02Å; I217-L222 HydrophobicContact CG1-CG 4.14Å; I217-L222 HydrophobicContact CG2-CD1 3.99Å; I217-L222 HydrophobicContact CG2-CD2 3.98Å; I217-L222 HydrophobicContact CG2-CG 3.81Å; I217-F225 HydrophobicContact CD1-CD1 4.4Å; I217-F225 HydrophobicContact CD1-CE1 3.66Å; I217-F225 HydrophobicContact CD1-CZ 3.92Å
218S98.1Very high97.8Very high3 Ų332.1 Ų32.12%0.02116%0.16CC..EExtended strand (participates in β ladder)trans-76163.8177.672.20000112.9S148 D151 K220 Q221 L222S148-S218 WeakPolarHBondContact O-CA 3.22Å; D151-S218 WeakPolarHBondContact OD1-CB 3.39Å; D151-S218 PolarHBondContact OD1-OG 2.93Å; S218-K220 VanDerWaalsContact C-N 3.26Å; S218-K220 PolarHBondContact O-N 3.35Å; S218-K220 PolarHBondContact OG-N 2.85Å; S218-Q221 PolarHBondContact O-N 3.48Å; S218-Q221 WeakPolarHBondContact OG-CG 3.36Å; S218-Q221 PolarHBondContact OG-N 3.32Å; S218-L222 PolarHBondContact O-N 3Å
219D97Very high97.8Very high63 Ų6332.2 Ų32.234%0.33716%0.161SC..Hα-helixtrans-59.2-38.7169.9-71-48.7000112.3R147 Q221 L222 E223R147-D219 WeakPolarHBondContact CD-OD1 3.39Å; R147-D219 IonicContact CZ-OD1 3.51Å; R147-D219 IonicContact CZ-OD2 3.13Å; R147-D219 IonicContact NE-OD1 2.84Å; R147-D219 PolarHBondContact NE-OD1 2.8Å; R147-D219 IonicContact NE-OD2 2.82Å; R147-D219 PolarHBondContact NE-OD2 3.27Å; R147-D219 IonicContact NH2-OD1 3.74Å; R147-D219 IonicContact NH2-OD2 2.68Å; R147-D219 PolarHBondContact NH2-OD2 3.03Å; D219-Q221 VanDerWaalsContact C-N 3.34Å; D219-Q221 PolarHBondContact O-N 3.28Å; D219-L222 PolarHBondContact O-N 3.39Å; D219-E223 WeakPolarHBondContact O-CB 3.43Å; D219-E223 PolarHBondContact O-N 2.96Å
220K97.3Very high97.7Very high151 Ų15132.9 Ų32.966%0.65717%0.166SC*.Hα-helixtrans-62.4-42.2177.6177.6-171.3165.5-156.70111.4D151 S218 E223 G224D151-K220 IonicContact OD2-NZ 3.25Å; D151-K220 PolarHBondContact OD2-NZ 3.18Å; S218-K220 VanDerWaalsContact C-N 3.26Å; S218-K220 PolarHBondContact O-N 3.35Å; S218-K220 PolarHBondContact OG-N 2.85Å; K220-E223 WeakPolarHBondContact O-CB 3.41Å; K220-E223 PolarHBondContact O-N 3.33Å; K220-G224 PolarHBondContact O-N 2.78Å
221Q98.2Very high97.6Very high5 Ų533.2 Ų33.22%0.02317%0.17CC..Hα-helixtrans-70.6-41.6177.2-74.8-176.9-37.100111.6D151 N152 V159 I217 S218 D219 E223 G224 F225D151-Q221 HydrophobicContact CB-CG 4.41Å; N152-Q221 PolarHBondContact O-NE2 3.32Å; V159-Q221 HydrophobicContact CG2-CB 4Å; V159-Q221 HydrophobicContact CG2-CG 4.07Å; I217-Q221 HydrophobicContact CD1-CB 3.9Å; I217-Q221 HydrophobicContact CG1-CB 3.5Å; I217-Q221 VanDerWaalsContact CG1-CB 3.5Å; S218-Q221 PolarHBondContact O-N 3.48Å; S218-Q221 WeakPolarHBondContact OG-CG 3.36Å; S218-Q221 PolarHBondContact OG-N 3.32Å; D219-Q221 VanDerWaalsContact C-N 3.34Å; D219-Q221 PolarHBondContact O-N 3.28Å; Q221-E223 PolarHBondContact O-N 3.33Å; Q221-G224 WeakPolarHBondContact O-CA 3.34Å; Q221-G224 PolarHBondContact O-N 3.42Å; Q221-F225 VanDerWaalsContact O-CD1 3.23Å; Q221-F225 WeakPolarHBondContact O-CD1 3.42Å
222L97.9Very high97.5Very high0 Ų039 Ų390%020%0.197CC..Hα-helixtrans-58.8-34.2172.5-78.4167000112.2A113 I217 S218 D219 G224 F225 R226A113-L222 HydrophobicContact CB-CD1 3.92Å; A113-L222 HydrophobicContact CB-CD2 4.35Å; I217-L222 HydrophobicContact CD1-CD2 4.03Å; I217-L222 HydrophobicContact CD1-CG 4.02Å; I217-L222 HydrophobicContact CG1-CG 4.14Å; I217-L222 HydrophobicContact CG2-CD1 3.99Å; I217-L222 HydrophobicContact CG2-CD2 3.98Å; I217-L222 HydrophobicContact CG2-CG 3.81Å; S218-L222 PolarHBondContact O-N 3Å; D219-L222 PolarHBondContact O-N 3.39Å; L222-G224 PolarHBondContact O-N 3.17Å; L222-F225 WeakPolarHBondContact O-CB 3.35Å; L222-F225 PolarHBondContact O-N 3.04Å; L222-R226 WeakPolarHBondContact O-CG 3.39Å; L222-R226 PolarHBondContact O-N 3.28Å
223E97.2Very high97.5Very high103 Ų10342.1 Ų42.148%0.48121%0.211SC..Hα-helixtrans-62.7-30.7175.1-165.955.4-14700112.2D219 K220 Q221 F225 R226 S227D219-E223 WeakPolarHBondContact O-CB 3.43Å; D219-E223 PolarHBondContact O-N 2.96Å; K220-E223 WeakPolarHBondContact O-CB 3.41Å; K220-E223 PolarHBondContact O-N 3.33Å; Q221-E223 PolarHBondContact O-N 3.33Å; E223-F225 PolarHBondContact O-N 3.44Å; E223-R226 PolarHBondContact O-N 3.27Å; E223-S227 VanDerWaalsContact O-CB 3.29Å; E223-S227 WeakPolarHBondContact O-CB 3.5Å; E223-S227 PolarHBondContact O-N 2.91Å
224G97.5Very high97.4Very high10 Ų1042.4 Ų42.410%0.10323%0.232CC..Hα-helixtrans-57-38.7170.400000112.7K220 Q221 L222 S227K220-G224 PolarHBondContact O-N 2.78Å; Q221-G224 WeakPolarHBondContact O-CA 3.34Å; Q221-G224 PolarHBondContact O-N 3.42Å; L222-G224 PolarHBondContact O-N 3.17Å; G224-S227 PolarHBondContact O-OG 2.75Å
225F98.2Very high97.1Very high0 Ų045.9 Ų45.90%025%0.249CC..Hα-helixtrans-73.5-45.5178-63.755.1000110.1W64 A93 W95 L145 L158 V159 L162 I217 Q221 L222 E223 S227 L228W64-F225 AromaticContact CE2-CE2 3.81Å; W64-F225 HydrophobicContact CZ2-CD2 4.5Å; W64-F225 AromaticContact CZ2-CE2 3.71Å; W64-F225 HydrophobicContact CZ2-CE2 3.71Å; W64-F225 HydrophobicContact CZ2-CZ 4.27Å; W64-F225 AromaticContact NE1-CD2 3.24Å; W64-F225 AromaticContact NE1-CE2 3.3Å; W64-F225 VanDerWaalsContact NE1-CE2 3.3Å; A93-F225 HydrophobicContact CB-CE2 4.26Å; W95-F225 HydrophobicContact CD2-CB 3.9Å; W95-F225 HydrophobicContact CD2-CD2 4.14Å; W95-F225 HydrophobicContact CE3-CB 4.39Å; W95-F225 AromaticContact CE3-CD2 3.85Å; W95-F225 HydrophobicContact CE3-CD2 3.85Å; W95-F225 HydrophobicContact CG-CB 4.03Å; W95-F225 HydrophobicContact CZ2-CB 4.45Å; W95-F225 WeakPolarHBondContact CZ2-O 3.5Å; W95-F225 HydrophobicContact CZ3-CD2 4.3Å; W95-F225 PolarHBondContact NE1-O 2.92Å; L145-F225 HydrophobicContact CD1-CE2 4.04Å; L145-F225 HydrophobicContact CD1-CZ 4.38Å; L158-F225 HydrophobicContact CD2-CZ 4.38Å; V159-F225 HydrophobicContact CG2-CE1 3.97Å; L162-F225 HydrophobicContact CD1-CD1 3.95Å; L162-F225 HydrophobicContact CD1-CE1 4.22Å; L162-F225 HydrophobicContact CD1-CG 4.22Å; I217-F225 HydrophobicContact CD1-CD1 4.4Å; I217-F225 HydrophobicContact CD1-CE1 3.66Å; I217-F225 HydrophobicContact CD1-CZ 3.92Å; Q221-F225 VanDerWaalsContact O-CD1 3.23Å; Q221-F225 WeakPolarHBondContact O-CD1 3.42Å; L222-F225 WeakPolarHBondContact O-CB 3.35Å; L222-F225 PolarHBondContact O-N 3.04Å; E223-F225 PolarHBondContact O-N 3.44Å; F225-S227 PolarHBondContact O-N 3.3Å; F225-L228 WeakPolarHBondContact O-CB 3.34Å; F225-L228 WeakPolarHBondContact O-CG 3.4Å; F225-L228 PolarHBondContact O-N 2.89Å
226R97.6Very high96.7Very high34 Ų3451 Ų5113%0.12828%0.281CS..Hα-helixtrans-68.4-20.6-179.3-64.1168.7-178.2153.40.7113.4G96 V97 G98 L222 E223 L228 I242G96-R226 PolarHBondContact O-NE 3.03Å; V97-R226 VanDerWaalsContact C-NH2 3.35Å; V97-R226 PolarHBondContact O-NH2 3.15Å; V97-R226 VanDerWaalsContact O-NH2 3.12Å; G98-R226 PolarHBondContact O-NH2 3.48Å; L222-R226 WeakPolarHBondContact O-CG 3.39Å; L222-R226 PolarHBondContact O-N 3.28Å; E223-R226 PolarHBondContact O-N 3.27Å; R226-L228 PolarHBondContact O-N 3.36Å; R226-I242 HydrophobicContact CB-CG2 4.18Å; R226-I242 HydrophobicContact CG-CG2 4.16Å
227S97.1Very high96.3Very high38 Ų3853.9 Ų53.927%0.26630%0.297SS..THydrogen-bonded Turntrans-72.5-15.9176.877.90000114.2R166 E223 G224 F225R166-S227 WeakPolarHBondContact CG-O 3.18Å; R166-S227 PolarHBondContact NE-O 3.33Å; E223-S227 VanDerWaalsContact O-CB 3.29Å; E223-S227 WeakPolarHBondContact O-CB 3.5Å; E223-S227 PolarHBondContact O-N 2.91Å; G224-S227 PolarHBondContact O-OG 2.75Å; F225-S227 PolarHBondContact O-N 3.3Å
228L98.4Very high95.9Very high1 Ų155.3 Ų55.31%0.00531%0.308CS..  trans-69.8150.3177.6-59.8-179.2000111.2W64 W95 L162 R166 F225 R226 M241W64-L228 HydrophobicContact CB-CD1 4Å; W64-L228 HydrophobicContact CG-CD1 4.3Å; W95-L228 HydrophobicContact CH2-CD1 4.07Å; W95-L228 HydrophobicContact CZ2-CD1 4.16Å; L162-L228 HydrophobicContact CB-CD2 4.36Å; L162-L228 HydrophobicContact CD2-CD1 4.45Å; L162-L228 WeakPolarHBondContact O-CD2 3.34Å; R166-L228 CarbonylContact O-C 3.53Å; R166-L228 WeakPolarHBondContact O-CA 3.31Å; F225-L228 WeakPolarHBondContact O-CB 3.34Å; F225-L228 WeakPolarHBondContact O-CG 3.4Å; F225-L228 PolarHBondContact O-N 2.89Å; R226-L228 PolarHBondContact O-N 3.36Å; L228-M241 HydrophobicContact CB-CB 4.14Å; L228-M241 HydrophobicContact CB-SD 4.3Å; L228-M241 HydrophobicContact CD1-SD 4.46Å; L228-M241 WeakPolarHBondContact O-CB 3.45Å; L228-M241 PolarHBondContact O-N 3.03Å
229S98Very high95.8Very high5 Ų557.8 Ų57.84%0.03532%0.324CS..BIsolated β-bridgetrans-116.4141.4176.7-1780000111.2N59 R166 G231 A238 P239 M241N59-S229 PolarHBondContact ND2-O 3.06Å; R166-S229 PolarHBondContact O-N 3.06Å; S229-G231 PolarHBondContact OG-N 3.16Å; S229-G231 VanDerWaalsContact OG-N 3.07Å; S229-A238 VanDerWaalsContact OG-CB 3.32Å; S229-A238 WeakPolarHBondContact OG-CB 3.38Å; S229-P239 CarbonylContact C-O 3.2Å; S229-P239 WeakPolarHBondContact CA-O 3.29Å; S229-P239 WeakPolarHBondContact CB-O 3.45Å; S229-P239 PolarHBondContact OG-O 3.28Å; S229-M241 WeakPolarHBondContact O-CE 3.13Å
230S96.8Very high95.7Very high14 Ų1457.3 Ų57.310%0.09833%0.33CS..SBendtrans-79.4-10169.655.50000112.7G61 K168 P239G61-S230 WeakPolarHBondContact O-CA 3.37Å; G61-S230 WeakPolarHBondContact O-CB 3.33Å; K168-S230 VanDerWaalsContact CD-O 3.29Å; K168-S230 WeakPolarHBondContact CD-O 3.25Å; S230-P239 PolarHBondContact N-O 2.99Å; S230-P239 PolarHBondContact OG-O 2.87Å
231G96.2Very high95.7Very high7 Ų750.1 Ų50.17%0.07230%0.298CS..SBendtrans-90.9160.8175.300000113.3K168 S229K168-G231 WeakPolarHBondContact CB-O 3.45Å; K168-G231 PolarHBondContact N-O 3.09Å; S229-G231 PolarHBondContact OG-N 3.16Å; S229-G231 VanDerWaalsContact OG-N 3.07Å
232E96.1Very high95.6Very high122 Ų12252 Ų5257%0.5731%0.308SS*.BIsolated β-bridgetrans-75.2158.2175.4-65.8176.5-171.600111.6K168 G234 L235K168-E232 HydrophobicContact CB-CG 4.34Å; K168-E232 HydrophobicContact CD-CG 4.37Å; K168-E232 HydrophobicContact CG-CG 4.47Å; E232-G234 PolarHBondContact O-N 3.45Å; E232-L235 VanDerWaalsContact O-CB 3.3Å; E232-L235 WeakPolarHBondContact O-CB 3.27Å; E232-L235 PolarHBondContact O-N 3.4Å
233Q96Very high95.5Very high136 Ų13655.4 Ų55.464%0.63633%0.326SS*.THydrogen-bonded Turntrans-63.7135.3178.4-171.3173.516.100110.7Y167 Q170 L235Y167-Q233 HydrophobicContact CD1-CB 4.46Å; Y167-Q233 HydrophobicContact CD2-CB 3.85Å; Y167-Q233 HydrophobicContact CD2-CG 3.81Å; Y167-Q233 HydrophobicContact CE2-CG 4.06Å; Y167-Q233 HydrophobicContact CG-CB 3.81Å; Y167-Q233 HydrophobicContact CG-CG 4.24Å; Q170-Q233 VanDerWaalsContact NE2-OE1 3.13Å; Q233-L235 VanDerWaalsContact C-N 3.31Å
234G94.8Very high95.6Very high74 Ų7450.5 Ų50.576%0.76330%0.303SS*.THydrogen-bonded Turntrans87-6.3-178.200000114.5E232 T236E232-G234 PolarHBondContact O-N 3.45Å; G234-T236 PolarHBondContact O-N 3.02Å
235L92.9Very high95.6Very high97 Ų9751 Ų5151%0.50830%0.304SS..  trans-66123170.9-17663.7000110.2E232 Q233 N237 A238E232-L235 VanDerWaalsContact O-CB 3.3Å; E232-L235 WeakPolarHBondContact O-CB 3.27Å; E232-L235 PolarHBondContact O-N 3.4Å; Q233-L235 VanDerWaalsContact C-N 3.31Å; L235-N237 PolarHBondContact O-N 3.46Å; L235-A238 HydrophobicContact CB-CB 4.27Å; L235-A238 PolarHBondContact O-N 2.97Å; L235-A238 VanDerWaalsContact O-N 3.15Å
236T89.7Confident95.5Very high119 Ų11951.3 Ų51.373%0.7331%0.306SS*.THydrogen-bonded Turntrans-58.6125.8172.2-54.70000109.4G234 A238G234-T236 PolarHBondContact O-N 3.02Å; T236-A238 VanDerWaalsContact C-N 3.34Å; T236-A238 PolarHBondContact O-N 3.3Å
237N89.3Confident95.5Very high150 Ų15052.9 Ų52.980%0.80232%0.32SS*.THydrogen-bonded Turntrans57.642.2-176.4-54-38.1000113.6L235 P239L235-N237 PolarHBondContact O-N 3.46Å; N237-P239 WeakPolarHBondContact O-CD 3.44Å; N237-P239 VanDerWaalsContact O-N 3.11Å
238A90.2Very high95.5Very high29 Ų2953.1 Ų53.124%0.2432%0.32CS..  trans-44.8117.917500000111.1Y167 S229 L235 T236Y167-A238 HydrophobicContact CD1-CB 4.34Å; Y167-A238 HydrophobicContact CE1-CB 4.11Å; S229-A238 VanDerWaalsContact OG-CB 3.32Å; S229-A238 WeakPolarHBondContact OG-CB 3.38Å; L235-A238 HydrophobicContact CB-CB 4.27Å; L235-A238 PolarHBondContact O-N 2.97Å; L235-A238 VanDerWaalsContact O-N 3.15Å; T236-A238 VanDerWaalsContact C-N 3.34Å; T236-A238 PolarHBondContact O-N 3.3Å
239P94.9Very high95.5Very high55 Ų5555.2 Ų55.236%0.35733%0.33SS..  trans-65.2141.5-170.5-21.331.4000112.1S229 S230 N237S229-P239 CarbonylContact C-O 3.2Å; S229-P239 WeakPolarHBondContact CA-O 3.29Å; S229-P239 WeakPolarHBondContact CB-O 3.45Å; S229-P239 PolarHBondContact OG-O 3.28Å; S230-P239 PolarHBondContact N-O 2.99Å; S230-P239 PolarHBondContact OG-O 2.87Å; N237-P239 WeakPolarHBondContact O-CD 3.44Å; N237-P239 VanDerWaalsContact O-N 3.11Å
240A95.9Very high95.5Very high54 Ų5459.9 Ų59.945%0.44636%0.36SS..BIsolated β-bridgetrans-65.4135.9173.900000110.4I242A240-I242 HydrophobicContact CB-CD1 4.23Å; A240-I242 HydrophobicContact CB-CG1 4.04Å; A240-I242 HydrophobicContact CB-CG2 4.42Å; A240-I242 PolarHBondContact O-N 2.9Å; A240-I242 VanDerWaalsContact O-N 3.14Å
241M97.4Very high95.5Very high0 Ų061.6 Ų61.60%037%0.368CS..  trans-83.286172.7-173.9-177.9-66.800108.4W6 N59 H62 S63 W95 L228 S229W6-M241 HydrophobicContact CH2-CG 3.88Å; W6-M241 HydrophobicContact CZ2-CG 4.2Å; N59-M241 WeakPolarHBondContact OD1-CE 3.29Å; H62-M241 VanDerWaalsContact C-SD 3.59Å; S63-M241 VanDerWaalsContact C-SD 3.59Å; S63-M241 WeakPolarHBondContact CA-SD 3.28Å; S63-M241 PolarHBondContact N-SD 3.11Å; S63-M241 VanDerWaalsContact N-SD 3.38Å; W95-M241 VanDerWaalsContact CE2-O 3.31Å; W95-M241 HydrophobicContact CH2-CG 4.16Å; W95-M241 HydrophobicContact CH2-SD 3.59Å; W95-M241 VanDerWaalsContact CH2-SD 3.59Å; W95-M241 HydrophobicContact CZ2-CB 4.21Å; W95-M241 HydrophobicContact CZ2-CG 3.63Å; W95-M241 WeakPolarHBondContact CZ2-O 3.46Å; W95-M241 HydrophobicContact CZ2-SD 3.6Å; W95-M241 PolarHBondContact NE1-O 2.84Å; L228-M241 HydrophobicContact CB-CB 4.14Å; L228-M241 HydrophobicContact CB-SD 4.3Å; L228-M241 HydrophobicContact CD1-SD 4.46Å; L228-M241 WeakPolarHBondContact O-CB 3.45Å; L228-M241 PolarHBondContact O-N 3.03Å; S229-M241 WeakPolarHBondContact O-CE 3.13Å
242I96.4Very high95.5Very high45 Ų4563.9 Ų63.923%0.23139%0.392CS..  trans-138.5153.9-179.552.1169.3000110.1W6 V97 R226 A240 N244W6-I242 PolarHBondContact NE1-O 3.22Å; V97-I242 HydrophobicContact CG1-CB 3.97Å; V97-I242 HydrophobicContact CG1-CD1 3.54Å; V97-I242 HydrophobicContact CG1-CG1 4.3Å; V97-I242 HydrophobicContact CG1-CG2 4.14Å; R226-I242 HydrophobicContact CB-CG2 4.18Å; R226-I242 HydrophobicContact CG-CG2 4.16Å; A240-I242 HydrophobicContact CB-CD1 4.23Å; A240-I242 HydrophobicContact CB-CG1 4.04Å; A240-I242 HydrophobicContact CB-CG2 4.42Å; A240-I242 PolarHBondContact O-N 2.9Å; A240-I242 VanDerWaalsContact O-N 3.14Å; I242-N244 VanDerWaalsContact C-N 3.27Å; I242-N244 PolarHBondContact O-N 3Å
243N95.8Very high95.4Very high71 Ų7163.2 Ų63.238%0.3841%0.407SS..  trans5740.4-178.6-54.4-38.3000112.1W95 G96 V245W95-N243 WeakPolarHBondContact O-CA 3.39Å; W95-N243 PolarHBondContact O-N 2.81Å; G96-N243 WeakPolarHBondContact CA-OD1 3.28Å; N243-V245 PolarHBondContact O-N 3.49Å
244N97.8Very high95.4Very high0 Ų058.1 Ų58.10%038%0.382CS..  trans-76.354.6174.464.1-25000111.1Y5 W6 H62 A93 H94 W95 I242Y5-N244 HydrophobicContact CD2-CB 3.79Å; Y5-N244 VanDerWaalsContact CE1-C 3.42Å; Y5-N244 WeakPolarHBondContact CE1-O 3.34Å; Y5-N244 HydrophobicContact CE2-CB 3.87Å; Y5-N244 HydrophobicContact CG-CB 4.18Å; Y5-N244 VanDerWaalsContact CZ-O 3.29Å; Y5-N244 PolarHBondContact OH-O 3.26Å; W6-N244 HydrophobicContact CH2-CB 4.07Å; W6-N244 HydrophobicContact CZ2-CB 3.77Å; H62-N244 WeakPolarHBondContact O-CB 3.5Å; H62-N244 PolarHBondContact O-ND2 3.41Å; A93-N244 PolarHBondContact O-ND2 3.32Å; H94-N244 VanDerWaalsContact CA-OD1 3.3Å; H94-N244 WeakPolarHBondContact CA-OD1 3.38Å; H94-N244 PolarHBondContact ND1-O 3.42Å; W95-N244 PolarHBondContact N-OD1 3.2Å; W95-N244 PolarHBondContact O-OD1 3.01Å; I242-N244 VanDerWaalsContact C-N 3.27Å; I242-N244 PolarHBondContact O-N 3Å
245V97.2Very high95.5Very high21 Ų2161.7 Ų61.713%0.12738%0.376CS..  trans-122.4126.2-166.51790000110H94 G102 S103 E104 N243H94-V245 HydrophobicContact CB-CG2 4.41Å; G102-V245 WeakPolarHBondContact O-CG2 3.34Å; S103-V245 WeakPolarHBondContact O-CG1 3.36Å; E104-V245 HydrophobicContact CG-CB 4.42Å; E104-V245 HydrophobicContact CG-CG1 3.95Å; N243-V245 PolarHBondContact O-N 3.49Å
246R97.4Very high95.7Very high6 Ų657.2 Ų57.22%0.02335%0.353CS..PPolyproline II helixtrans-76.9136.4167.4-169-173.9177.7175.20.9110.2V11 W14 S27 E104 L197 T198 C202V11-R246 HydrophobicContact CG1-CG 3.91Å; W14-R246 HydrophobicContact CZ3-CB 4.2Å; W14-R246 HydrophobicContact CZ3-CG 3.89Å; S27-R246 WeakPolarHBondContact O-CD 3.5Å; S27-R246 VanDerWaalsContact O-CZ 3.3Å; S27-R246 PolarHBondContact O-NE 3.32Å; S27-R246 PolarHBondContact O-NH1 3.42Å; E104-R246 WeakPolarHBondContact OE1-CB 3.29Å; E104-R246 PolarHBondContact OE1-N 2.84Å; L197-R246 PolarHBondContact O-NH1 3.02Å; T198-R246 VanDerWaalsContact O-CD 3.31Å; T198-R246 WeakPolarHBondContact O-CD 3.32Å; C202-R246 PolarHBondContact SG-NH1 2.92Å; C202-R246 VanDerWaalsContact SG-NH1 3.39Å
247P96.9Very high96.1Very high67 Ų6755.9 Ų55.944%0.43533%0.334SS..PPolyproline II helixtrans-58.8151.3169.2-24.735.9000112.1Q249P247-Q249 PolarHBondContact O-NE2 2.88Å
248T98.2Very high96.5Very high42 Ų4250.1 Ų50.126%0.25830%0.302SS..PPolyproline II helixtrans-60.4142.7173.848.90000111.4P28 D30 K106P28-T248 CarbonylContact O-C 3.52Å; P28-T248 WeakPolarHBondContact O-CA 3.47Å; D30-T248 HydrophobicContact CB-CG2 4.4Å; K106-T248 HydrophobicContact CB-CG2 4.33Å; K106-T248 HydrophobicContact CD-CG2 3.85Å; K106-T248 HydrophobicContact CG-CG2 3.93Å
249Q97.8Very high96.7Very high45 Ų4549 Ų4921%0.2129%0.292CS..  trans-106.5157.2-179.3-51.9-64.4-63.800109.1Q26 P28 P247 L251Q26-Q249 HydrophobicContact CB-CB 3.7Å; Q26-Q249 HydrophobicContact CB-CG 3.74Å; P28-Q249 PolarHBondContact O-N 2.93Å; P247-Q249 PolarHBondContact O-NE2 2.88Å; Q249-L251 PolarHBondContact O-N 3.36Å
250P97.3Very high96.3Very high103 Ų10348.1 Ų48.167%0.66929%0.29SS*.  trans-58.5135176.9-24.334.7000112.1G252 R254P250-G252 PolarHBondContact O-N 3.4Å; P250-R254 PolarHBondContact O-NH2 3.25Å
251L97.4Very high95.3Very high50 Ų5046.6 Ų46.626%0.26228%0.279SS..  trans-63.1-31.1172.7-174.962.7000111.2V29 Q249 R254 V256V29-L251 HydrophobicContact CB-CD1 4.41Å; V29-L251 HydrophobicContact CG1-CD1 4.14Å; V29-L251 HydrophobicContact CG2-CD1 4.34Å; Q249-L251 PolarHBondContact O-N 3.36Å; L251-R254 HydrophobicContact CD1-CB 4.01Å; L251-R254 HydrophobicContact CG-CB 4.3Å; L251-R254 WeakPolarHBondContact O-CB 3.49Å; L251-R254 PolarHBondContact O-N 3.12Å; L251-R254 PolarHBondContact O-NE 2.92Å; L251-R254 PolarHBondContact O-NH2 2.49Å; L251-V256 HydrophobicContact CD1-CG2 3.91Å; L251-V256 HydrophobicContact CD2-CG2 4.14Å
252G95.1Very high93.8Very high56 Ų5652.2 Ų52.258%0.57731%0.308SS*.THydrogen-bonded Turntrans65.6-143.1-178.100000111.2P250 R254P250-G252 PolarHBondContact O-N 3.4Å; G252-R254 PolarHBondContact O-N 3.05Å
253A95.2Very high91.5Very high108 Ų10860 Ų6089%0.89336%0.359SS*.THydrogen-bonded Turntrans-80.30.6179.400000114.1
254R96.6Very high91.3Very high29 Ų2959.5 Ų59.511%0.10936%0.357CS..  trans-71.8153.9-178.4-63.5175.7-75.4170.8-0.3110.8R25 Q26 E194 P250 L251 G252R25-R254 VanDerWaalsContact CA-CZ 3.48Å; R25-R254 HydrophobicContact CG-CG 4.04Å; R25-R254 PolarHBondContact O-NH1 3.47Å; Q26-R254 PolarHBondContact O-NH1 3.26Å; Q26-R254 PolarHBondContact O-NH2 3.01Å; E194-R254 WeakPolarHBondContact O-CD 3.02Å; E194-R254 PolarHBondContact O-NH1 2.86Å; P250-R254 PolarHBondContact O-NH2 3.25Å; L251-R254 HydrophobicContact CD1-CB 4.01Å; L251-R254 HydrophobicContact CG-CB 4.3Å; L251-R254 WeakPolarHBondContact O-CB 3.49Å; L251-R254 PolarHBondContact O-N 3.12Å; L251-R254 PolarHBondContact O-NE 2.92Å; L251-R254 PolarHBondContact O-NH2 2.49Å; G252-R254 PolarHBondContact O-N 3.05Å
255K95.8Very high90.9Very high148 Ų14862.6 Ų62.664%0.64338%0.376SS*.  trans-113.9130173.5-66.5173.9174.1-173.70108.9I35I35-K255 HydrophobicContact CD1-CB 4.29Å; I35-K255 HydrophobicContact CD1-CD 3.72Å; I35-K255 HydrophobicContact CD1-CG 4.27Å
256V98.3Very high90.6Very high3 Ų364.9 Ų64.92%0.01839%0.39CS..  trans-79129166.6-178.30000107.8I31 W34 I35 W191 L251I31-V256 HydrophobicContact CD1-CG1 4.03Å; I31-V256 HydrophobicContact CD1-CG2 3.86Å; I31-V256 HydrophobicContact CG2-CG1 4.22Å; W34-V256 WeakPolarHBondContact CA-O 3.44Å; W34-V256 HydrophobicContact CB-CB 4.08Å; W34-V256 HydrophobicContact CB-CG1 3.92Å; I35-V256 PolarHBondContact N-O 3.39Å; W191-V256 HydrophobicContact CB-CG1 3.69Å; W191-V256 HydrophobicContact CG-CG1 4Å; L251-V256 HydrophobicContact CD1-CG2 3.91Å; L251-V256 HydrophobicContact CD2-CG2 4.14Å
257R97.6Very high90.2Very high91 Ų9168.4 Ų68.434%0.34341%0.412SS..EExtended strand (participates in β ladder)trans-108.6146.3175.2-58.7-177.1-64.1156.1-10.6109.1I35 D37 L40 W191 T192I35-R257 CarbonylContact O-C 3.53Å; I35-R257 WeakPolarHBondContact O-CA 3.28Å; D37-R257 HydrophobicContact CB-CB 4.08Å; D37-R257 WeakPolarHBondContact OD2-CD 3.19Å; D37-R257 IonicContact OD2-CZ 3.31Å; D37-R257 IonicContact OD2-NE 3.77Å; D37-R257 IonicContact OD2-NH1 2.7Å; D37-R257 PolarHBondContact OD2-NH1 3.49Å; L40-R257 HydrophobicContact CD1-CB 3.83Å; W191-R257 CarbonylContact C-O 3.52Å; W191-R257 VanDerWaalsContact CA-O 3.28Å; W191-R257 WeakPolarHBondContact CA-O 3.19Å; T192-R257 HydrophobicContact CG2-CB 4.05Å; T192-R257 PolarHBondContact N-O 2.88Å; T192-R257 PolarHBondContact O-N 2.88Å
258Y97Very high89.7Confident30 Ų3068.5 Ų68.512%0.11841%0.41CS..EExtended strand (participates in β ladder)trans-125.7131.3-174.4175.2-101.7000111.5W34 I35 D37 A189 F190 W191 E212 A260W34-Y258 AromaticContact CD1-CG 3.74Å; W34-Y258 AromaticContact NE1-CG 3.83Å; I35-Y258 PolarHBondContact O-N 2.82Å; D37-Y258 PolarHBondContact N-O 3.47Å; A189-Y258 HydrophobicContact CB-CE2 4.45Å; F190-Y258 WeakPolarHBondContact O-CA 3.37Å; F190-Y258 WeakPolarHBondContact O-CD2 3.47Å; W191-Y258 AromaticContact CD1-CD2 3.55Å; W191-Y258 HydrophobicContact CD2-CD2 4.29Å; W191-Y258 AromaticContact CE2-CD2 3.9Å; W191-Y258 HydrophobicContact CG-CD2 4.08Å; W191-Y258 AromaticContact NE1-CD2 3.4Å; E212-Y258 VanDerWaalsContact OE2-CE2 3.29Å; E212-Y258 WeakPolarHBondContact OE2-CE2 3.39Å; E212-Y258 VanDerWaalsContact OE2-CZ 3.29Å; E212-Y258 PolarHBondContact OE2-OH 2.68Å; Y258-A260 HydrophobicContact CE1-CB 3.97Å
259S94.8Very high89.2Confident4 Ų470.3 Ų70.33%0.02842%0.42CS..EExtended strand (participates in β ladder)trans-103.8121.7166.8-173.90000109A42 A189 F190A42-S259 PolarHBondContact N-OG 2.71Å; A42-S259 VanDerWaalsContact N-OG 3.08Å; A189-S259 WeakPolarHBondContact CA-O 3.34Å; F190-S259 VanDerWaalsContact CE1-CB 3.5Å; F190-S259 PolarHBondContact N-O 2.84Å; F190-S259 PolarHBondContact O-N 2.89Å
260A86.9Confident88.6Confident38 Ų3872.1 Ų72.131%0.31444%0.435SS..PPolyproline II helixtrans-65.4145.2167.800000110Y258Y258-A260 HydrophobicContact CE1-CB 3.97Å
261G74.2Confident87.9Confident21 Ų2169.7 Ų69.722%0.21642%0.418CS..PPolyproline II helixtrans-68.3156.3164.300000109.9
262L65.4Low87.1Confident119 Ų11971.3 Ų71.362%0.62343%0.43SS*.PPolyproline II helixtrans-86.2129.7157.6-72.2-174.5000107.7Q43Q43-L262 HydrophobicContact CG-CD1 3.97Å
263T48.2Very low86.4Confident209 Ų20972.7 Ų72.7100%1.28242%0.417SS*.  trans-73.30162.553.40000110.1

Retrieved 263 of 263 residues in 1169.9 ms (Link to these results)

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