A0A077ZEB7_TRITR Loading...

Cytidine deaminase

This enzyme scavenges exogenous and endogenous cytidine and 2'-deoxycytidine for UMP synthesis.

AlphaFold DB , UniProt , Accession A0A077ZEB7, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 134 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M63Low91Very high149 Ų14970 Ų7073%0.73438%0.381SS*.  0139.30-169.9168.2-71.400107.6D5 L6 R9M1-D5 HydrophobicContact CG-CB 3.97Å; M1-D5 WeakPolarHBondContact CG-OD2 3.47Å; M1-L6 HydrophobicContact SD-CB 4.2Å; M1-L6 HydrophobicContact SD-CD1 3.99Å; M1-R9 PolarHBondContact SD-NH1 3.01Å
2N85.1Confident91.6Very high102 Ų10271.1 Ų71.155%0.54539%0.392SS..  trans-77.5153.6173.3-178.922.7000109.6D4 D5 L6N2-D4 PolarHBondContact ND2-OD2 2.97Å; N2-D4 PolarHBondContact O-N 3.49Å; N2-D5 PolarHBondContact O-N 3.4Å; N2-L6 PolarHBondContact O-N 2.93Å
3A84.7Confident92.2Very high70 Ų7068.3 Ų68.358%0.57938%0.38SS*.Hα-helixtrans-54.9-37.9178.100000112.9L6 L7A3-L6 PolarHBondContact O-N 3.27Å; A3-L7 WeakPolarHBondContact O-CB 3.27Å; A3-L7 PolarHBondContact O-N 3.21Å
4D89.1Confident92.6Very high114 Ų11463.4 Ų63.461%0.6135%0.353SS*.Hα-helixtrans-66.2-39.3-179.6-58.5-43000112.8N2 L7 S8N2-D4 PolarHBondContact ND2-OD2 2.97Å; N2-D4 PolarHBondContact O-N 3.49Å; D4-L7 PolarHBondContact O-N 2.9Å; D4-S8 WeakPolarHBondContact O-CB 3.46Å; D4-S8 PolarHBondContact O-N 2.89Å
5D93.5Very high93Very high80 Ų8061.3 Ų61.343%0.42834%0.342SS..Hα-helixtrans-66.8-41.5176.9-178.456.2000110.9M1 N2 S8 R9M1-D5 HydrophobicContact CG-CB 3.97Å; M1-D5 WeakPolarHBondContact CG-OD2 3.47Å; N2-D5 PolarHBondContact O-N 3.4Å; D5-S8 PolarHBondContact O-N 2.98Å; D5-R9 WeakPolarHBondContact O-CB 3.5Å; D5-R9 VanDerWaalsContact O-CG 3.3Å; D5-R9 WeakPolarHBondContact O-CG 3.27Å; D5-R9 PolarHBondContact O-N 3.28Å
6L96.2Very high93.4Very high16 Ų1665.3 Ų65.38%0.08436%0.355CS..Hα-helixtrans-65.3-41.4178.1-171.459.7000112.1M1 N2 A3 R9 L10 L35 D39 I41M1-L6 HydrophobicContact SD-CB 4.2Å; M1-L6 HydrophobicContact SD-CD1 3.99Å; N2-L6 PolarHBondContact O-N 2.93Å; A3-L6 PolarHBondContact O-N 3.27Å; L6-R9 PolarHBondContact O-N 3.2Å; L6-L10 WeakPolarHBondContact O-CB 3.3Å; L6-L10 PolarHBondContact O-N 3.03Å; L6-L35 HydrophobicContact CD1-CD1 3.78Å; L6-L35 HydrophobicContact CD2-CD1 3.93Å; L6-L35 HydrophobicContact CD2-CD2 3.73Å; L6-L35 HydrophobicContact CD2-CG 4.43Å; L6-L35 HydrophobicContact CG-CD1 3.91Å; L6-L35 HydrophobicContact CG-CD2 3.97Å; L6-D39 HydrophobicContact CD1-CB 4.27Å; L6-D39 HydrophobicContact CD2-CB 4.02Å; L6-D39 WeakPolarHBondContact CD2-OD1 3.37Å; L6-I41 HydrophobicContact CD1-CD1 4.25Å
7L97Very high93.7Very high47 Ų4761.8 Ų61.825%0.24634%0.337CS..Hα-helixtrans-63.7-44.4175.217758000111.7A3 D4 R9 L10 I11 Y106A3-L7 WeakPolarHBondContact O-CB 3.27Å; A3-L7 PolarHBondContact O-N 3.21Å; D4-L7 PolarHBondContact O-N 2.9Å; L7-R9 PolarHBondContact O-N 3.06Å; L7-L10 WeakPolarHBondContact O-CB 3.24Å; L7-L10 PolarHBondContact O-N 3.46Å; L7-I11 HydrophobicContact CD1-CD1 3.82Å; L7-I11 HydrophobicContact CD1-CG1 4.25Å; L7-I11 HydrophobicContact CG-CD1 3.89Å; L7-I11 WeakPolarHBondContact O-CG1 3.33Å; L7-I11 PolarHBondContact O-N 2.76Å; L7-Y106 HydrophobicContact CD1-CD1 3.74Å; L7-Y106 HydrophobicContact CD1-CD2 3.86Å; L7-Y106 HydrophobicContact CD1-CE1 3.54Å; L7-Y106 HydrophobicContact CD1-CE2 3.68Å; L7-Y106 HydrophobicContact CD1-CG 3.87Å; L7-Y106 HydrophobicContact CD2-CE1 3.84Å; L7-Y106 HydrophobicContact CG-CE1 4.35Å
8S97.4Very high93.9Very high66 Ų6658.8 Ų58.846%0.46232%0.32SS..Hα-helixtrans-57.8-48.6175.4-175.30000111.1D4 D5 L10 I11 T12D4-S8 WeakPolarHBondContact O-CB 3.46Å; D4-S8 PolarHBondContact O-N 2.89Å; D5-S8 PolarHBondContact O-N 2.98Å; S8-L10 VanDerWaalsContact C-N 3.31Å; S8-L10 PolarHBondContact O-N 2.82Å; S8-I11 PolarHBondContact O-N 3.48Å; S8-T12 WeakPolarHBondContact O-CB 3.39Å; S8-T12 PolarHBondContact O-N 2.89Å; S8-T12 PolarHBondContact O-OG1 3.22Å; S8-T12 VanDerWaalsContact O-OG1 3.06Å
9R98Very high94.1Very high105 Ų10562.6 Ų62.640%0.39634%0.336SS..Hα-helixtrans-58.4-40.6175.4-72.217566.3-140-3.1112.5M1 D5 L6 L7 S13 I41M1-R9 PolarHBondContact SD-NH1 3.01Å; D5-R9 WeakPolarHBondContact O-CB 3.5Å; D5-R9 VanDerWaalsContact O-CG 3.3Å; D5-R9 WeakPolarHBondContact O-CG 3.27Å; D5-R9 PolarHBondContact O-N 3.28Å; L6-R9 PolarHBondContact O-N 3.2Å; L7-R9 PolarHBondContact O-N 3.06Å; R9-S13 WeakPolarHBondContact O-CB 3.32Å; R9-S13 PolarHBondContact O-N 2.79Å; R9-S13 PolarHBondContact O-OG 3.36Å; R9-I41 HydrophobicContact CB-CD1 4.15Å
10L98.6Very high94.4Very high1 Ų166.5 Ų66.51%0.00535%0.351CS..Hα-helixtrans-61.4-50.2177.1-17466.8000111.4L6 L7 S8 S13 A14 A33 L35 I41 A76 A78 Y106L6-L10 WeakPolarHBondContact O-CB 3.3Å; L6-L10 PolarHBondContact O-N 3.03Å; L7-L10 WeakPolarHBondContact O-CB 3.24Å; L7-L10 PolarHBondContact O-N 3.46Å; S8-L10 VanDerWaalsContact C-N 3.31Å; S8-L10 PolarHBondContact O-N 2.82Å; L10-S13 PolarHBondContact O-N 3.24Å; L10-A14 PolarHBondContact O-N 3.4Å; L10-A33 HydrophobicContact CD1-CB 3.83Å; L10-A33 VanDerWaalsContact CD1-O 3.3Å; L10-A33 WeakPolarHBondContact CD1-O 3.32Å; L10-A33 WeakPolarHBondContact O-CB 3.2Å; L10-L35 HydrophobicContact CD1-CB 3.93Å; L10-L35 HydrophobicContact CD2-CB 4.15Å; L10-I41 HydrophobicContact CB-CD1 4.37Å; L10-I41 HydrophobicContact CD1-CD1 4.34Å; L10-I41 HydrophobicContact CD1-CG1 4.29Å; L10-I41 HydrophobicContact CD1-CG2 4.22Å; L10-A76 HydrophobicContact CD2-CB 3.85Å; L10-A78 HydrophobicContact CD2-CB 4.2Å; L10-A78 HydrophobicContact CG-CB 3.81Å; L10-Y106 HydrophobicContact CD2-CD2 4.44Å
11I98.5Very high94.6Very high20 Ų2064.2 Ų64.210%0.10334%0.341CS..Hα-helixtrans-64.2-48.4180-67.6156.9000110.9L7 S8 S13 A14 V15 A78 A108 T115L7-I11 HydrophobicContact CD1-CD1 3.82Å; L7-I11 HydrophobicContact CD1-CG1 4.25Å; L7-I11 HydrophobicContact CG-CD1 3.89Å; L7-I11 WeakPolarHBondContact O-CG1 3.33Å; L7-I11 PolarHBondContact O-N 2.76Å; S8-I11 PolarHBondContact O-N 3.48Å; I11-S13 VanDerWaalsContact C-N 3.26Å; I11-S13 PolarHBondContact O-N 3.12Å; I11-A14 PolarHBondContact O-N 2.84Å; I11-A14 VanDerWaalsContact O-N 3.16Å; I11-V15 HydrophobicContact CG2-CG2 4.47Å; I11-V15 WeakPolarHBondContact O-CG2 3.47Å; I11-V15 PolarHBondContact O-N 3.43Å; I11-A78 HydrophobicContact CG1-CB 4.34Å; I11-A108 HydrophobicContact CG2-CB 4.07Å; I11-T115 HydrophobicContact CD1-CG2 3.83Å; I11-T115 HydrophobicContact CG1-CG2 4.44Å; I11-T115 HydrophobicContact CG2-CG2 4.32Å
12T98.3Very high96.3Very high83 Ų8363.4 Ų63.451%0.50933%0.331SS..Hα-helixtrans-60-38.4177.8-57.60000111.4S8 V15 K16S8-T12 WeakPolarHBondContact O-CB 3.39Å; S8-T12 PolarHBondContact O-N 2.89Å; S8-T12 PolarHBondContact O-OG1 3.22Å; S8-T12 VanDerWaalsContact O-OG1 3.06Å; T12-V15 PolarHBondContact O-N 3.16Å; T12-K16 WeakPolarHBondContact O-CB 3.15Å; T12-K16 PolarHBondContact O-N 3.48Å
13S98.7Very high96.9Very high35 Ų3559.2 Ų59.225%0.24531%0.309CS..Hα-helixtrans-64.3-41.6176.5-61.90000111.9R9 L10 I11 K16 A17R9-S13 WeakPolarHBondContact O-CB 3.32Å; R9-S13 PolarHBondContact O-N 2.79Å; R9-S13 PolarHBondContact O-OG 3.36Å; L10-S13 PolarHBondContact O-N 3.24Å; I11-S13 VanDerWaalsContact C-N 3.26Å; I11-S13 PolarHBondContact O-N 3.12Å; S13-K16 PolarHBondContact O-N 3.09Å; S13-A17 VanDerWaalsContact O-CB 3.31Å; S13-A17 WeakPolarHBondContact O-CB 3.25Å; S13-A17 PolarHBondContact O-N 3.36Å
14A98.8Very high97.5Very high0 Ų058.8 Ų58.80%030%0.3CS..Hα-helixtrans-65.7-41.8175.700000112.1L10 I11 A17 G31 A33 A78L10-A14 PolarHBondContact O-N 3.4Å; I11-A14 PolarHBondContact O-N 2.84Å; I11-A14 VanDerWaalsContact O-N 3.16Å; A14-A17 PolarHBondContact O-N 3.28Å; A14-G31 CarbonylContact O-C 3.46Å; A14-G31 WeakPolarHBondContact O-CA 3.17Å; A14-A33 HydrophobicContact CB-CB 3.93Å; A14-A78 HydrophobicContact CB-CB 3.78Å; A14-A78 WeakPolarHBondContact CB-O 3.45Å
15V98.6Very high97.9Very high31 Ų3157.9 Ų57.919%0.18829%0.289CS..Hα-helixtrans-60.8-48.7175.8171.50000110.6I11 T12 A17 K18I11-V15 HydrophobicContact CG2-CG2 4.47Å; I11-V15 WeakPolarHBondContact O-CG2 3.47Å; I11-V15 PolarHBondContact O-N 3.43Å; T12-V15 PolarHBondContact O-N 3.16Å; V15-A17 PolarHBondContact O-N 3.24Å; V15-K18 WeakPolarHBondContact O-CB 3.33Å; V15-K18 WeakPolarHBondContact O-CE 3.48Å; V15-K18 PolarHBondContact O-N 3.16Å
16K98.6Very high98.1Very high125 Ų12557.3 Ų57.354%0.54329%0.291SS..Hα-helixtrans-65.5-37.2180-171.9175.6-178.5178.40112.4T12 S13 K18 E19T12-K16 WeakPolarHBondContact O-CB 3.15Å; T12-K16 PolarHBondContact O-N 3.48Å; S13-K16 PolarHBondContact O-N 3.09Å; K16-K18 PolarHBondContact O-N 3.13Å; K16-K18 VanDerWaalsContact O-N 3.09Å; K16-E19 VanDerWaalsContact O-CB 3.31Å; K16-E19 WeakPolarHBondContact O-CB 3.13Å; K16-E19 WeakPolarHBondContact O-CG 3.39Å; K16-E19 PolarHBondContact O-N 2.99Å
17A98.7Very high98.2Very high6 Ų664.4 Ų64.45%0.0532%0.321CS..Hα-helixtrans-56.9-29-179.400000113.3S13 A14 V15 E19 H20 G44 C45S13-A17 VanDerWaalsContact O-CB 3.31Å; S13-A17 WeakPolarHBondContact O-CB 3.25Å; S13-A17 PolarHBondContact O-N 3.36Å; A14-A17 PolarHBondContact O-N 3.28Å; V15-A17 PolarHBondContact O-N 3.24Å; A17-E19 PolarHBondContact O-N 3.33Å; A17-E19 VanDerWaalsContact O-N 3.15Å; A17-H20 PolarHBondContact O-N 2.83Å; A17-H20 VanDerWaalsContact O-N 3.11Å; A17-G44 WeakPolarHBondContact CB-O 3.44Å; A17-C45 WeakPolarHBondContact O-CB 3.45Å
18K97.8Very high98.2Very high9 Ų966.1 Ų66.14%0.03933%0.327CS..G310 helixtrans-54.7-30.4174.4-70.7-175.2-58.9-167.30113.8V15 K16 H20 S21 R29 S80 T81 K110V15-K18 WeakPolarHBondContact O-CB 3.33Å; V15-K18 WeakPolarHBondContact O-CE 3.48Å; V15-K18 PolarHBondContact O-N 3.16Å; K16-K18 PolarHBondContact O-N 3.13Å; K16-K18 VanDerWaalsContact O-N 3.09Å; K18-H20 PolarHBondContact O-N 3.45Å; K18-S21 WeakPolarHBondContact O-CB 3.5Å; K18-S21 PolarHBondContact O-N 3.38Å; K18-R29 HydrophobicContact CB-CB 4.33Å; K18-S80 WeakPolarHBondContact CE-OG 3.48Å; K18-S80 PolarHBondContact NZ-OG 2.94Å; K18-T81 PolarHBondContact NZ-O 2.8Å; K18-K110 PolarHBondContact NZ-O 2.73Å
19E98.1Very high98.3Very high131 Ų13167.6 Ų67.661%0.61232%0.322SS*.G310 helixtrans-61.7-24.9-178.7-64.7175176.700112.3K16 A17K16-E19 VanDerWaalsContact O-CB 3.31Å; K16-E19 WeakPolarHBondContact O-CB 3.13Å; K16-E19 WeakPolarHBondContact O-CG 3.39Å; K16-E19 PolarHBondContact O-N 2.99Å; A17-E19 PolarHBondContact O-N 3.33Å; A17-E19 VanDerWaalsContact O-N 3.15Å
20H98.5Very high98.3Very high139 Ų13963.4 Ų63.464%0.64431%0.308SS*.G310 helixtrans-94.91.8179.1-59.3-63.5000113.6A17 K18 Y22 C45A17-H20 PolarHBondContact O-N 2.83Å; A17-H20 VanDerWaalsContact O-N 3.11Å; K18-H20 PolarHBondContact O-N 3.45Å; H20-Y22 PolarHBondContact O-N 2.81Å; H20-C45 PolarHBondContact O-SG 2.85Å
21S98.7Very high98.3Very high19 Ų1963.3 Ų63.313%0.13331%0.308CS..  trans-57125.2178.9174.20000111.4K18 S23 N46K18-S21 WeakPolarHBondContact O-CB 3.5Å; K18-S21 PolarHBondContact O-N 3.38Å; S21-S23 PolarHBondContact O-N 3.48Å; S21-S23 WeakPolarHBondContact OG-CB 3.5Å; S21-S23 PolarHBondContact OG-OG 2.99Å; S21-N46 PolarHBondContact OG-O 2.98Å; S21-N46 PolarHBondContact OG-OD1 3.2Å
22Y98.7Very high98.3Very high133 Ų13362.4 Ų62.452%0.52230%0.303SS..BIsolated β-bridgetrans-94.988.6168.1-176.2-95.7000108.5H20 P24 N46 I47 E48H20-Y22 PolarHBondContact O-N 2.81Å; Y22-P24 HydrophobicContact CD1-CG 4.47Å; Y22-P24 HydrophobicContact CE1-CG 3.9Å; Y22-N46 PolarHBondContact N-O 3.29Å; Y22-N46 VanDerWaalsContact N-O 3.13Å; Y22-I47 HydrophobicContact CD1-CG2 4.24Å; Y22-I47 WeakPolarHBondContact O-CA 3.29Å; Y22-E48 WeakPolarHBondContact CD1-O 3.21Å; Y22-E48 PolarHBondContact O-N 3.46Å
23S98.2Very high98.3Very high13 Ų1358.4 Ų58.49%0.09128%0.279CS..  trans-13460.8-174.660.50000113S21 Y25 K27 R29 E48S21-S23 PolarHBondContact O-N 3.48Å; S21-S23 WeakPolarHBondContact OG-CB 3.5Å; S21-S23 PolarHBondContact OG-OG 2.99Å; S23-Y25 VanDerWaalsContact C-N 3.31Å; S23-Y25 PolarHBondContact O-N 3.05Å; S23-K27 VanDerWaalsContact O-CA 3.23Å; S23-K27 WeakPolarHBondContact O-CA 3.39Å; S23-K27 PolarHBondContact O-N 3.19Å; S23-K27 VanDerWaalsContact O-N 3.1Å; S23-R29 WeakPolarHBondContact OG-CG 3.13Å; S23-E48 VanDerWaalsContact CA-CD 3.45Å; S23-E48 VanDerWaalsContact CA-OE2 3.22Å; S23-E48 WeakPolarHBondContact CA-OE2 3.4Å
24P98Very high98.4Very high61 Ų6156.8 Ų56.840%0.39627%0.267SS..THydrogen-bonded Turntrans-72.4-20.3-174.230.4-36.1000114Y22Y22-P24 HydrophobicContact CD1-CG 4.47Å; Y22-P24 HydrophobicContact CE1-CG 3.9Å
25Y98Very high98.3Very high96 Ų9657.4 Ų57.438%0.37627%0.27SS..THydrogen-bonded Turntrans-88.9-55.3-173.3-51-77000111.2S23 E48 C50S23-Y25 VanDerWaalsContact C-N 3.31Å; S23-Y25 PolarHBondContact O-N 3.05Å; Y25-E48 WeakPolarHBondContact CA-OE2 3.48Å; Y25-E48 WeakPolarHBondContact CB-OE2 3.37Å; Y25-E48 HydrophobicContact CD2-CB 3.72Å; Y25-E48 WeakPolarHBondContact CD2-OE2 3.27Å; Y25-E48 HydrophobicContact CE2-CB 4.18Å; Y25-E48 PolarHBondContact N-OE2 3.18Å; Y25-C50 HydrophobicContact CE1-CB 4.33Å; Y25-C50 WeakPolarHBondContact OH-CA 3.32Å; Y25-C50 VanDerWaalsContact OH-CB 3.3Å; Y25-C50 WeakPolarHBondContact OH-CB 3.35Å; Y25-C50 PolarHBondContact OH-N 3.24Å
26S96.8Very high98.3Very high67 Ų6755.9 Ų55.947%0.46926%0.261SS..THydrogen-bonded Turntrans-84-23.7178.978.80000113.1F28 E48S26-F28 PolarHBondContact O-N 3.03Å; S26-F28 VanDerWaalsContact OG-CB 3.28Å; S26-F28 WeakPolarHBondContact OG-CB 3.36Å; S26-F28 PolarHBondContact OG-N 3.35Å; S26-E48 WeakPolarHBondContact CB-OE1 3.45Å; S26-E48 PolarHBondContact N-OE1 3.08Å; S26-E48 PolarHBondContact N-OE2 3.39Å; S26-E48 VanDerWaalsContact N-OE2 3.1Å; S26-E48 PolarHBondContact OG-OE1 2.96Å
27K97.4Very high98.2Very high166 Ų16654.2 Ų54.272%0.72226%0.255SS*.  trans59.216.6-169.7-52.6174.3-178175.80113.4S23S23-K27 VanDerWaalsContact O-CA 3.23Å; S23-K27 WeakPolarHBondContact O-CA 3.39Å; S23-K27 PolarHBondContact O-N 3.19Å; S23-K27 VanDerWaalsContact O-N 3.1Å
28F97.8Very high98.1Very high83 Ų8358.2 Ų58.236%0.36428%0.276SS..  trans-96102178.2-172.2-104.4000110S26 V30 N46 T81S26-F28 PolarHBondContact O-N 3.03Å; S26-F28 VanDerWaalsContact OG-CB 3.28Å; S26-F28 WeakPolarHBondContact OG-CB 3.36Å; S26-F28 PolarHBondContact OG-N 3.35Å; F28-V30 HydrophobicContact CD1-CG2 3.54Å; F28-V30 HydrophobicContact CE1-CG2 3.38Å; F28-V30 HydrophobicContact CZ-CG2 4.41Å; F28-N46 PolarHBondContact O-ND2 3.04Å; F28-T81 HydrophobicContact CE1-CG2 3.98Å; F28-T81 HydrophobicContact CZ-CG2 3.65Å
29R98.6Very high98.1Very high97 Ų9761 Ų6137%0.36629%0.291SS..  trans-86.8134.6179.9-56.6179.8-63.7165.17.5110.9K18 S23 T81 D82K18-R29 HydrophobicContact CB-CB 4.33Å; S23-R29 WeakPolarHBondContact OG-CG 3.13Å; R29-T81 WeakPolarHBondContact O-CA 3.48Å; R29-D82 WeakPolarHBondContact CB-OD2 3.49Å; R29-D82 IonicContact CZ-OD1 3.06Å; R29-D82 IonicContact CZ-OD2 2.73Å; R29-D82 IonicContact NE-OD1 3.61Å; R29-D82 IonicContact NE-OD2 3.35Å; R29-D82 PolarHBondContact NE-OD2 2.86Å; R29-D82 VanDerWaalsContact NH2-CG 3.3Å; R29-D82 IonicContact NH2-OD1 3.08Å; R29-D82 PolarHBondContact NH2-OD1 3.02Å; R29-D82 IonicContact NH2-OD2 2.76Å; R29-D82 PolarHBondContact NH2-OD2 3.1Å; R29-D82 VanDerWaalsContact NH2-OD2 3.08Å; R29-D82 PolarHBondContact O-N 3.39Å
30V98.8Very high98.1Very high16 Ų1657.6 Ų57.610%0.09728%0.28CS..EExtended strand (participates in β ladder)trans-131.4135.7177.9-170.10000108F28 C45 N46 A58 V79 S80 T81F28-V30 HydrophobicContact CD1-CG2 3.54Å; F28-V30 HydrophobicContact CE1-CG2 3.38Å; F28-V30 HydrophobicContact CZ-CG2 4.41Å; V30-C45 VanDerWaalsContact O-CA 3.25Å; V30-C45 WeakPolarHBondContact O-CA 3.36Å; V30-N46 WeakPolarHBondContact CA-OD1 3.21Å; V30-N46 HydrophobicContact CB-CB 4.34Å; V30-N46 PolarHBondContact N-OD1 3.45Å; V30-N46 PolarHBondContact O-N 3.08Å; V30-N46 VanDerWaalsContact O-N 3.14Å; V30-N46 PolarHBondContact O-OD1 2.84Å; V30-N46 VanDerWaalsContact O-OD1 3.1Å; V30-A58 HydrophobicContact CB-CB 4Å; V30-A58 HydrophobicContact CG1-CB 3.72Å; V30-A58 WeakPolarHBondContact O-CB 3.39Å; V30-V79 HydrophobicContact CG1-CG1 3.87Å; V30-S80 WeakPolarHBondContact CA-O 3.33Å; V30-T81 HydrophobicContact CG1-CG2 4.26Å; V30-T81 HydrophobicContact CG2-CG2 4.16Å
31G98.8Very high98.1Very high0 Ų052.7 Ų52.70%026%0.258CS..EExtended strand (participates in β ladder)trans-129.3140.4177.400000108.5A14 G44 V79 S80A14-G31 CarbonylContact O-C 3.46Å; A14-G31 WeakPolarHBondContact O-CA 3.17Å; G31-G44 CarbonylContact C-O 3.57Å; G31-G44 WeakPolarHBondContact CA-O 3.31Å; G31-V79 WeakPolarHBondContact O-CA 3.38Å; G31-S80 PolarHBondContact N-O 2.62Å; G31-S80 PolarHBondContact O-N 2.95Å
32A98.9Very high98.1Very high0 Ų052.3 Ų52.30%026%0.256CS..EExtended strand (participates in β ladder)trans-133151.5178.500000110.2T43 G44 A58 E59 A62 A78 V79A32-T43 CarbonylContact O-C 3.49Å; A32-T43 WeakPolarHBondContact O-CA 3.33Å; A32-G44 PolarHBondContact N-O 3.26Å; A32-G44 PolarHBondContact O-N 3.47Å; A32-A58 HydrophobicContact CB-CB 3.86Å; A32-E59 HydrophobicContact CB-CG 4.27Å; A32-A62 HydrophobicContact CB-CB 4.1Å; A32-A78 CarbonylContact C-O 3.56Å; A32-A78 WeakPolarHBondContact CA-O 3.2Å; A32-V79 HydrophobicContact CB-CG2 4.36Å
33A98.9Very high98.1Very high0 Ų048.5 Ų48.50%025%0.246CC..EExtended strand (participates in β ladder)trans-139.4130.7171.100000108.7L10 A14 I41 A42 T43 I77 A78L10-A33 HydrophobicContact CD1-CB 3.83Å; L10-A33 VanDerWaalsContact CD1-O 3.3Å; L10-A33 WeakPolarHBondContact CD1-O 3.32Å; L10-A33 WeakPolarHBondContact O-CB 3.2Å; A14-A33 HydrophobicContact CB-CB 3.93Å; A33-I41 HydrophobicContact CB-CG2 3.98Å; A33-A42 CarbonylContact C-O 3.56Å; A33-A42 VanDerWaalsContact CA-O 3.27Å; A33-A42 WeakPolarHBondContact CA-O 3.13Å; A33-T43 HydrophobicContact CB-CG2 4.09Å; A33-I77 CarbonylContact O-C 3.53Å; A33-I77 WeakPolarHBondContact O-CA 3.38Å; A33-I77 WeakPolarHBondContact O-CG1 3.38Å; A33-A78 PolarHBondContact N-O 3.42Å; A33-A78 PolarHBondContact O-N 2.84Å
34V98.8Very high98.1Very high0 Ų048.1 Ų48.10%025%0.245CC..EExtended strand (participates in β ladder)trans-108.9136.9178.165.20000110I41 A42 A62 I63 A66 F74 A76 I77V34-I41 VanDerWaalsContact O-CA 3.32Å; V34-I41 WeakPolarHBondContact O-CA 3.49Å; V34-A42 HydrophobicContact CG1-CB 3.97Å; V34-A42 PolarHBondContact N-O 2.82Å; V34-A42 PolarHBondContact O-N 3.28Å; V34-A42 VanDerWaalsContact O-N 3.1Å; V34-A62 HydrophobicContact CG1-CB 4.3Å; V34-I63 HydrophobicContact CB-CD1 4.21Å; V34-I63 HydrophobicContact CG1-CD1 4.39Å; V34-I63 HydrophobicContact CG2-CD1 3.75Å; V34-A66 HydrophobicContact CG1-CB 3.88Å; V34-F74 HydrophobicContact CG1-CD1 4.41Å; V34-F74 HydrophobicContact CG1-CE1 4.42Å; V34-F74 HydrophobicContact CG2-CB 3.74Å; V34-F74 HydrophobicContact CG2-CD1 3.42Å; V34-F74 VanDerWaalsContact CG2-CD1 3.42Å; V34-F74 HydrophobicContact CG2-CD2 4.36Å; V34-F74 HydrophobicContact CG2-CE1 4.16Å; V34-F74 HydrophobicContact CG2-CG 3.56Å; V34-A76 WeakPolarHBondContact CG2-O 3.43Å; V34-I77 HydrophobicContact CB-CG1 4.32Å; V34-I77 HydrophobicContact CG2-CB 4.44Å
35L98.6Very high98.1Very high13 Ų1346 Ų467%0.06823%0.231CC..EExtended strand (participates in β ladder)trans-97117.6175.6-177.462.8000109.9L6 L10 D39 I41 F74 K75 A76L6-L35 HydrophobicContact CD1-CD1 3.78Å; L6-L35 HydrophobicContact CD2-CD1 3.93Å; L6-L35 HydrophobicContact CD2-CD2 3.73Å; L6-L35 HydrophobicContact CD2-CG 4.43Å; L6-L35 HydrophobicContact CG-CD1 3.91Å; L6-L35 HydrophobicContact CG-CD2 3.97Å; L10-L35 HydrophobicContact CD1-CB 3.93Å; L10-L35 HydrophobicContact CD2-CB 4.15Å; L35-D39 HydrophobicContact CD1-CB 4.48Å; L35-I41 HydrophobicContact CD1-CD1 4.42Å; L35-I41 HydrophobicContact CD1-CG1 3.79Å; L35-F74 CarbonylContact O-C 3.59Å; L35-F74 WeakPolarHBondContact O-CA 3.5Å; L35-K75 HydrophobicContact CB-CB 4.5Å; L35-K75 HydrophobicContact CD2-CB 4.02Å; L35-K75 HydrophobicContact CD2-CD 4.14Å; L35-K75 HydrophobicContact CG-CB 4.18Å; L35-K75 HydrophobicContact CG-CD 4.33Å; L35-K75 PolarHBondContact O-N 3.48Å; L35-A76 HydrophobicContact CB-CB 4.34Å; L35-A76 PolarHBondContact N-O 3.28Å
36C98.3Very high98.2Very high0 Ų042.1 Ų42.10%022%0.216CC..EExtended strand (participates in β ladder)trans-80.6168.6178.1-56.20000111.6D38 D39 T40 H71C36-D38 WeakPolarHBondContact CB-OD1 3.42Å; C36-D38 PolarHBondContact O-N 2.89Å; C36-D39 PolarHBondContact O-N 3.13Å; C36-D39 VanDerWaalsContact O-N 3.16Å; C36-T40 WeakPolarHBondContact CB-O 3.25Å; C36-T40 PolarHBondContact N-O 3.13Å; C36-T40 PolarHBondContact SG-O 3.46Å; C36-T40 VanDerWaalsContact SG-O 3.36Å; C36-H71 HydrophobicContact CB-CB 4.11Å; C36-H71 VanDerWaalsContact SG-CG 3.59Å
37Q97Very high98.3Very high89 Ų8942.4 Ų42.442%0.41621%0.212SC..THydrogen-bonded Turntrans-63-27.4-179.3-81.3-66.1-28.100114.5D39 R73 K75Q37-D39 VanDerWaalsContact C-N 3.31Å; Q37-R73 HydrophobicContact CG-CB 3.6Å; Q37-R73 PolarHBondContact N-O 3.05Å; Q37-K75 WeakPolarHBondContact O-CE 3.32Å; Q37-K75 PolarHBondContact O-NZ 2.79Å
38D96.2Very high98.3Very high90 Ų9036 Ų3648%0.48119%0.185SC..THydrogen-bonded Turntrans-91.111.9178.369.3-27.7000113.4C36 T40 H71C36-D38 WeakPolarHBondContact CB-OD1 3.42Å; C36-D38 PolarHBondContact O-N 2.89Å; D38-T40 VanDerWaalsContact CG-OG1 3.24Å; D38-T40 PolarHBondContact O-N 2.95Å; D38-T40 VanDerWaalsContact OD1-CB 3.24Å; D38-T40 WeakPolarHBondContact OD1-CB 3.48Å; D38-T40 PolarHBondContact OD1-N 2.96Å; D38-T40 VanDerWaalsContact OD1-N 3.12Å; D38-T40 PolarHBondContact OD1-OG1 3.25Å; D38-T40 PolarHBondContact OD2-OG1 3.26Å; D38-H71 IonicContact OD1-CE1 3.5Å; D38-H71 IonicContact OD1-ND1 2.85Å; D38-H71 IonicContact OD2-CE1 3.16Å; D38-H71 PolarHBondContact OD2-CE1 2.71Å; D38-H71 IonicContact OD2-ND1 3.66Å
39D96.6Very high98.3Very high68 Ų6835.2 Ų35.236%0.36418%0.184SC..SBendtrans69.211-175.5-55.1-33.4000115.5L6 L35 C36 Q37 K75L6-D39 HydrophobicContact CD1-CB 4.27Å; L6-D39 HydrophobicContact CD2-CB 4.02Å; L6-D39 WeakPolarHBondContact CD2-OD1 3.37Å; L35-D39 HydrophobicContact CD1-CB 4.48Å; C36-D39 PolarHBondContact O-N 3.13Å; C36-D39 VanDerWaalsContact O-N 3.16Å; Q37-D39 VanDerWaalsContact C-N 3.31Å; D39-K75 IonicContact OD1-NZ 3.88Å; D39-K75 PolarHBondContact OD1-NZ 3.46Å
40T97.8Very high98.3Very high59 Ų5934.8 Ų34.836%0.36220%0.195SC..  trans-68.9137168.9-63.20000110.4C36 D38C36-T40 WeakPolarHBondContact CB-O 3.25Å; C36-T40 PolarHBondContact N-O 3.13Å; C36-T40 PolarHBondContact SG-O 3.46Å; C36-T40 VanDerWaalsContact SG-O 3.36Å; D38-T40 VanDerWaalsContact CG-OG1 3.24Å; D38-T40 PolarHBondContact O-N 2.95Å; D38-T40 VanDerWaalsContact OD1-CB 3.24Å; D38-T40 WeakPolarHBondContact OD1-CB 3.48Å; D38-T40 PolarHBondContact OD1-N 2.96Å; D38-T40 VanDerWaalsContact OD1-N 3.12Å; D38-T40 PolarHBondContact OD1-OG1 3.25Å; D38-T40 PolarHBondContact OD2-OG1 3.26Å
41I98.6Very high98.2Very high37 Ų3737.1 Ų37.119%0.1921%0.212CC..EExtended strand (participates in β ladder)trans-111.4124.3177.4-64.7173000109.6L6 R9 L10 A33 V34 L35 T43L6-I41 HydrophobicContact CD1-CD1 4.25Å; R9-I41 HydrophobicContact CB-CD1 4.15Å; L10-I41 HydrophobicContact CB-CD1 4.37Å; L10-I41 HydrophobicContact CD1-CD1 4.34Å; L10-I41 HydrophobicContact CD1-CG1 4.29Å; L10-I41 HydrophobicContact CD1-CG2 4.22Å; A33-I41 HydrophobicContact CB-CG2 3.98Å; V34-I41 VanDerWaalsContact O-CA 3.32Å; V34-I41 WeakPolarHBondContact O-CA 3.49Å; L35-I41 HydrophobicContact CD1-CD1 4.42Å; L35-I41 HydrophobicContact CD1-CG1 3.79Å; I41-T43 HydrophobicContact CG2-CG2 4.41Å
42A98.7Very high97.9Very high10 Ų1045.8 Ų45.88%0.08325%0.246CC..EExtended strand (participates in β ladder)trans-108140.2168.800000110.2A33 V34 K65 A66A33-A42 CarbonylContact C-O 3.56Å; A33-A42 VanDerWaalsContact CA-O 3.27Å; A33-A42 WeakPolarHBondContact CA-O 3.13Å; V34-A42 HydrophobicContact CG1-CB 3.97Å; V34-A42 PolarHBondContact N-O 2.82Å; V34-A42 PolarHBondContact O-N 3.28Å; V34-A42 VanDerWaalsContact O-N 3.1Å; A42-K65 HydrophobicContact CB-CB 4.48Å; A42-A66 HydrophobicContact CB-CB 3.76Å
43T98.8Very high97.7Very high54 Ų5448.4 Ų48.433%0.33127%0.273SS..EExtended strand (participates in β ladder)trans-112.7153.5-178.358.40000112.2A32 A33 I41 K65A32-T43 CarbonylContact O-C 3.49Å; A32-T43 WeakPolarHBondContact O-CA 3.33Å; A33-T43 HydrophobicContact CB-CG2 4.09Å; I41-T43 HydrophobicContact CG2-CG2 4.41Å; T43-K65 WeakPolarHBondContact O-CD 3.41Å; T43-K65 VanDerWaalsContact O-CE 3.29Å; T43-K65 WeakPolarHBondContact O-CE 3.48Å
44G98.8Very high97.6Very high5 Ų553.1 Ų53.15%0.05230%0.301CS..EExtended strand (participates in β ladder)trans-148.5158.8176.200000111.7A17 G31 A32A17-G44 WeakPolarHBondContact CB-O 3.44Å; G31-G44 CarbonylContact C-O 3.57Å; G31-G44 WeakPolarHBondContact CA-O 3.31Å; A32-G44 PolarHBondContact N-O 3.26Å; A32-G44 PolarHBondContact O-N 3.47Å
45C98.9Very high97.6Very high15 Ų1554 Ų5410%0.10131%0.311CS..EExtended strand (participates in β ladder)trans-136160.4174.261.10000109.4A17 H20 V30 A58 V61A17-C45 WeakPolarHBondContact O-CB 3.45Å; H20-C45 PolarHBondContact O-SG 2.85Å; V30-C45 VanDerWaalsContact O-CA 3.25Å; V30-C45 WeakPolarHBondContact O-CA 3.36Å; C45-A58 VanDerWaalsContact C-CA 3.44Å; C45-V61 WeakPolarHBondContact O-CG2 3.41Å
46N98.7Very high97.6Very high15 Ų1555.7 Ų55.78%0.0832%0.322CS..  trans-71.3142.1175.461.8-55.3000110.8S21 Y22 F28 V30 V56S21-N46 PolarHBondContact OG-O 2.98Å; S21-N46 PolarHBondContact OG-OD1 3.2Å; Y22-N46 PolarHBondContact N-O 3.29Å; Y22-N46 VanDerWaalsContact N-O 3.13Å; F28-N46 PolarHBondContact O-ND2 3.04Å; V30-N46 WeakPolarHBondContact CA-OD1 3.21Å; V30-N46 HydrophobicContact CB-CB 4.34Å; V30-N46 PolarHBondContact N-OD1 3.45Å; V30-N46 PolarHBondContact O-N 3.08Å; V30-N46 VanDerWaalsContact O-N 3.14Å; V30-N46 PolarHBondContact O-OD1 2.84Å; V30-N46 VanDerWaalsContact O-OD1 3.1Å; N46-V56 WeakPolarHBondContact CA-O 3.2Å
47I98.8Very high97.6Very high74 Ų7457.4 Ų57.438%0.37933%0.333SS..BIsolated β-bridgetrans-126.5110177.6-56.9168.6000106.5Y22 G55 V56 V61Y22-I47 HydrophobicContact CD1-CG2 4.24Å; Y22-I47 WeakPolarHBondContact O-CA 3.29Å; I47-G55 WeakPolarHBondContact O-CA 3.46Å; I47-V56 HydrophobicContact CB-CG1 3.83Å; I47-V56 HydrophobicContact CD1-CG1 4.23Å; I47-V56 HydrophobicContact CG1-CG1 4.34Å; I47-V56 PolarHBondContact N-O 3.29Å; I47-V56 PolarHBondContact O-N 2.96Å; I47-V61 HydrophobicContact CD1-CG2 4.28Å
48E98.5Very high97.7Very high32 Ų3253.2 Ų53.215%0.1531%0.314CS..  trans-85.2164.6175.9-58.2-175.3157.400111.4Y22 S23 Y25 S26Y22-E48 WeakPolarHBondContact CD1-O 3.21Å; Y22-E48 PolarHBondContact O-N 3.46Å; S23-E48 VanDerWaalsContact CA-CD 3.45Å; S23-E48 VanDerWaalsContact CA-OE2 3.22Å; S23-E48 WeakPolarHBondContact CA-OE2 3.4Å; Y25-E48 WeakPolarHBondContact CA-OE2 3.48Å; Y25-E48 WeakPolarHBondContact CB-OE2 3.37Å; Y25-E48 HydrophobicContact CD2-CB 3.72Å; Y25-E48 WeakPolarHBondContact CD2-OE2 3.27Å; Y25-E48 HydrophobicContact CE2-CB 4.18Å; Y25-E48 PolarHBondContact N-OE2 3.18Å; S26-E48 WeakPolarHBondContact CB-OE1 3.45Å; S26-E48 PolarHBondContact N-OE1 3.08Å; S26-E48 PolarHBondContact N-OE2 3.39Å; S26-E48 VanDerWaalsContact N-OE2 3.1Å; S26-E48 PolarHBondContact OG-OE1 2.96Å
49N98.3Very high97.8Very high65 Ų6549.3 Ų49.335%0.34829%0.293SS..  trans-143.2151.3177.9-166.8-76.6000109.3S51 V54N49-S51 CarbonylContact O-C 3.55Å; N49-S51 PolarHBondContact O-N 3.18Å; N49-S51 PolarHBondContact OD1-N 2.9Å; N49-V54 HydrophobicContact CB-CG2 3.72Å; N49-V54 VanDerWaalsContact CG-CG2 3.49Å
50C97.3Very high97.9Very high88 Ų8847.1 Ų47.160%0.59528%0.28SS*.SBendtrans-60-3017558.80000112.1Y25 Y52Y25-C50 HydrophobicContact CE1-CB 4.33Å; Y25-C50 WeakPolarHBondContact OH-CA 3.32Å; Y25-C50 VanDerWaalsContact OH-CB 3.3Å; Y25-C50 WeakPolarHBondContact OH-CB 3.35Å; Y25-C50 PolarHBondContact OH-N 3.24Å; C50-Y52 WeakPolarHBondContact O-CD2 3.25Å; C50-Y52 WeakPolarHBondContact O-CE2 3.42Å; C50-Y52 PolarHBondContact O-N 2.98Å
51S97.6Very high98Very high65 Ų6545.4 Ų45.446%0.45527%0.27SS..SBendtrans-86.399164.1-1780000108.8N49 G53 V54N49-S51 CarbonylContact O-C 3.55Å; N49-S51 PolarHBondContact O-N 3.18Å; N49-S51 PolarHBondContact OD1-N 2.9Å; S51-G53 PolarHBondContact O-N 2.82Å; S51-V54 WeakPolarHBondContact O-CG2 3.17Å; S51-V54 PolarHBondContact O-N 3.19Å; S51-V54 VanDerWaalsContact O-N 3.08Å
52Y91.7Very high98Very high183 Ų18343.7 Ų43.772%0.71826%0.261SS*.G310 helixtrans-59.8-21.4-169.7-72.3-117.9000113.2C50C50-Y52 WeakPolarHBondContact O-CD2 3.25Å; C50-Y52 WeakPolarHBondContact O-CE2 3.42Å; C50-Y52 PolarHBondContact O-N 2.98Å
53G94.9Very high98Very high54 Ų5443.2 Ų43.256%0.55726%0.257SS*.G310 helixtrans-72.2-22.8179.200000114.9S51S51-G53 PolarHBondContact O-N 2.82Å
54V97.1Very high98Very high99 Ų9943.1 Ų43.160%0.626%0.261SS*.G310 helixtrans-105.75.3-171.9-53.90000114.2N49 S51N49-V54 HydrophobicContact CB-CG2 3.72Å; N49-V54 VanDerWaalsContact CG-CG2 3.49Å; S51-V54 WeakPolarHBondContact O-CG2 3.17Å; S51-V54 PolarHBondContact O-N 3.19Å; S51-V54 VanDerWaalsContact O-N 3.08Å
55G98Very high98Very high20 Ų2047.9 Ų47.921%0.20628%0.281CS..  trans-66.1157.5171.700000112.6I47I47-G55 WeakPolarHBondContact O-CA 3.46Å
56V98.5Very high98Very high48 Ų4847.1 Ų47.129%0.29128%0.276SS..BIsolated β-bridgetrans-127.5137.9-17962.80000110.9N46 I47 Q60 V61N46-V56 WeakPolarHBondContact CA-O 3.2Å; I47-V56 HydrophobicContact CB-CG1 3.83Å; I47-V56 HydrophobicContact CD1-CG1 4.23Å; I47-V56 HydrophobicContact CG1-CG1 4.34Å; I47-V56 PolarHBondContact N-O 3.29Å; I47-V56 PolarHBondContact O-N 2.96Å; V56-Q60 HydrophobicContact CG2-CB 3.63Å; V56-V61 HydrophobicContact CB-CG2 4.38Å; V56-V61 HydrophobicContact CG1-CG2 3.66Å; V56-V61 HydrophobicContact CG2-CG2 3.84Å
57C98.7Very high97.9Very high36 Ų3649 Ų4924%0.24329%0.288CS..  trans-82.6157.5-179.8-62.20000111.8E59 Q60 V61 C93C57-E59 VanDerWaalsContact C-N 3.28Å; C57-E59 WeakPolarHBondContact CB-OE2 3.37Å; C57-E59 PolarHBondContact O-N 3.1Å; C57-Q60 PolarHBondContact O-N 3.24Å; C57-Q60 VanDerWaalsContact O-N 3.13Å; C57-V61 PolarHBondContact O-N 3.26Å; C57-V61 VanDerWaalsContact O-N 3.13Å; C57-C93 WeakPolarHBondContact CB-SG 3.3Å; C57-C93 VanDerWaalsContact SG-SG 3.66Å
58A98.9Very high97.9Very high0 Ų050.3 Ų50.30%030%0.303CS..Hα-helixtrans-57.4-40-176.100000113.3V30 A32 C45 Q60 V61 A62V30-A58 HydrophobicContact CB-CB 4Å; V30-A58 HydrophobicContact CG1-CB 3.72Å; V30-A58 WeakPolarHBondContact O-CB 3.39Å; A32-A58 HydrophobicContact CB-CB 3.86Å; C45-A58 VanDerWaalsContact C-CA 3.44Å; A58-Q60 VanDerWaalsContact C-N 3.33Å; A58-Q60 PolarHBondContact O-N 3.23Å; A58-V61 PolarHBondContact O-N 2.66Å; A58-A62 PolarHBondContact O-N 2.93Å
59E98.8Very high97.9Very high9 Ų954.2 Ų54.24%0.04233%0.325CS..Hα-helixtrans-62.4-41.7180-54.595136.300111.2A32 C57 A62 I63 I77 V79 P89 C93 L97A32-E59 HydrophobicContact CB-CG 4.27Å; C57-E59 VanDerWaalsContact C-N 3.28Å; C57-E59 WeakPolarHBondContact CB-OE2 3.37Å; C57-E59 PolarHBondContact O-N 3.1Å; E59-A62 PolarHBondContact O-N 3.41Å; E59-I63 VanDerWaalsContact O-CG1 3.25Å; E59-I63 WeakPolarHBondContact O-CG1 3.3Å; E59-I63 PolarHBondContact O-N 2.97Å; E59-I77 HydrophobicContact CB-CD1 3.99Å; E59-I77 HydrophobicContact CG-CD1 4.18Å; E59-V79 HydrophobicContact CG-CG1 4.46Å; E59-V79 HydrophobicContact CG-CG2 3.64Å; E59-P89 VanDerWaalsContact OE1-CB 3.27Å; E59-P89 WeakPolarHBondContact OE1-CB 3.4Å; E59-C93 HydrophobicContact CB-CB 4.23Å; E59-C93 VanDerWaalsContact CD-SG 3.55Å; E59-C93 HydrophobicContact CG-CB 4.34Å; E59-C93 PolarHBondContact OE2-SG 3.29Å; E59-L97 HydrophobicContact CB-CD1 4.23Å; E59-L97 HydrophobicContact CB-CD2 4.47Å; E59-L97 HydrophobicContact CG-CD1 4.42Å
60Q98.7Very high97.9Very high21 Ų2154 Ų5410%0.09834%0.339CS..Hα-helixtrans-67.9-39.9177.9-66.6177.57.100111.3V56 C57 A58 A64 R92 F96V56-Q60 HydrophobicContact CG2-CB 3.63Å; C57-Q60 PolarHBondContact O-N 3.24Å; C57-Q60 VanDerWaalsContact O-N 3.13Å; A58-Q60 VanDerWaalsContact C-N 3.33Å; A58-Q60 PolarHBondContact O-N 3.23Å; Q60-A64 WeakPolarHBondContact O-CB 3.41Å; Q60-A64 PolarHBondContact O-N 3.29Å; Q60-R92 VanDerWaalsContact NE2-CD 3.35Å; Q60-R92 VanDerWaalsContact NE2-CG 3.32Å; Q60-F96 HydrophobicContact CB-CD1 4.38Å; Q60-F96 HydrophobicContact CB-CE1 4.33Å; Q60-F96 HydrophobicContact CG-CB 4.09Å; Q60-F96 HydrophobicContact CG-CD1 3.86Å; Q60-F96 HydrophobicContact CG-CD2 4.06Å; Q60-F96 HydrophobicContact CG-CE1 4.28Å; Q60-F96 HydrophobicContact CG-CE2 4.47Å; Q60-F96 HydrophobicContact CG-CG 3.74Å
61V98.9Very high98Very high24 Ų2451.8 Ų51.815%0.14532%0.319CS..Hα-helixtrans-64-43.4175.6177.80000111.1C45 I47 V56 C57 A58 A64 K65C45-V61 WeakPolarHBondContact O-CG2 3.41Å; I47-V61 HydrophobicContact CD1-CG2 4.28Å; V56-V61 HydrophobicContact CB-CG2 4.38Å; V56-V61 HydrophobicContact CG1-CG2 3.66Å; V56-V61 HydrophobicContact CG2-CG2 3.84Å; C57-V61 PolarHBondContact O-N 3.26Å; C57-V61 VanDerWaalsContact O-N 3.13Å; A58-V61 PolarHBondContact O-N 2.66Å; V61-A64 PolarHBondContact O-N 3.49Å; V61-K65 HydrophobicContact CG1-CD 4.03Å; V61-K65 WeakPolarHBondContact O-CB 3.44Å; V61-K65 WeakPolarHBondContact O-CG 3.47Å; V61-K65 PolarHBondContact O-N 3.35Å
62A98.9Very high98Very high0 Ų052.9 Ų52.90%032%0.324CS..Hα-helixtrans-62.1-47.2179.300000111.5A32 V34 A58 E59 A66A32-A62 HydrophobicContact CB-CB 4.1Å; V34-A62 HydrophobicContact CG1-CB 4.3Å; A58-A62 PolarHBondContact O-N 2.93Å; E59-A62 PolarHBondContact O-N 3.41Å; A62-A66 PolarHBondContact O-N 3.39Å; A62-A66 VanDerWaalsContact O-N 3.09Å
63I98.7Very high98.3Very high0 Ų052.2 Ų52.20%032%0.32CS..Hα-helixtrans-66.1-45.7177-64.1-75.4000111.2V34 E59 K65 A66 V67 F74 F96 L97 F100V34-I63 HydrophobicContact CB-CD1 4.21Å; V34-I63 HydrophobicContact CG1-CD1 4.39Å; V34-I63 HydrophobicContact CG2-CD1 3.75Å; E59-I63 VanDerWaalsContact O-CG1 3.25Å; E59-I63 WeakPolarHBondContact O-CG1 3.3Å; E59-I63 PolarHBondContact O-N 2.97Å; I63-K65 VanDerWaalsContact C-N 3.28Å; I63-K65 PolarHBondContact O-N 3.13Å; I63-A66 PolarHBondContact O-N 3.14Å; I63-A66 VanDerWaalsContact O-N 3.13Å; I63-V67 HydrophobicContact CG2-CG2 4.05Å; I63-V67 WeakPolarHBondContact O-CB 3.42Å; I63-V67 WeakPolarHBondContact O-CG2 3.18Å; I63-V67 PolarHBondContact O-N 2.84Å; I63-F74 HydrophobicContact CD1-CD2 3.6Å; I63-F74 HydrophobicContact CD1-CE1 4.46Å; I63-F74 HydrophobicContact CD1-CE2 3.5Å; I63-F74 HydrophobicContact CD1-CG 4.13Å; I63-F74 HydrophobicContact CD1-CZ 3.97Å; I63-F74 HydrophobicContact CG2-CE2 4Å; I63-F74 HydrophobicContact CG2-CZ 4.22Å; I63-F96 HydrophobicContact CB-CD1 4.37Å; I63-F96 HydrophobicContact CB-CE1 3.78Å; I63-F96 HydrophobicContact CG1-CE1 4.5Å; I63-F96 HydrophobicContact CG2-CD1 4.26Å; I63-F96 HydrophobicContact CG2-CE1 3.55Å; I63-F96 HydrophobicContact CG2-CZ 4.48Å; I63-L97 HydrophobicContact CD1-CD2 3.79Å; I63-L97 HydrophobicContact CG1-CD2 3.62Å; I63-F100 HydrophobicContact CG2-CD2 4Å; I63-F100 HydrophobicContact CG2-CE1 4.48Å; I63-F100 HydrophobicContact CG2-CE2 3.42Å; I63-F100 VanDerWaalsContact CG2-CE2 3.42Å; I63-F100 HydrophobicContact CG2-CZ 3.7Å
64A98.6Very high98.4Very high52 Ų5250.3 Ų50.343%0.4330%0.296SS..Hα-helixtrans-59.7-39.9-18000000112Q60 V61 S68Q60-A64 WeakPolarHBondContact O-CB 3.41Å; Q60-A64 PolarHBondContact O-N 3.29Å; V61-A64 PolarHBondContact O-N 3.49Å; A64-S68 VanDerWaalsContact O-CB 3.27Å; A64-S68 WeakPolarHBondContact O-CB 3.36Å; A64-S68 PolarHBondContact O-N 3.22Å
65K98.7Very high98.5Very high105 Ų10549.1 Ų49.146%0.45728%0.283SS..Hα-helixtrans-63.7-48.1173.1-75.8171.664.691.10111.6A42 T43 V61 I63 V67 S68 D69A42-K65 HydrophobicContact CB-CB 4.48Å; T43-K65 WeakPolarHBondContact O-CD 3.41Å; T43-K65 VanDerWaalsContact O-CE 3.29Å; T43-K65 WeakPolarHBondContact O-CE 3.48Å; V61-K65 HydrophobicContact CG1-CD 4.03Å; V61-K65 WeakPolarHBondContact O-CB 3.44Å; V61-K65 WeakPolarHBondContact O-CG 3.47Å; V61-K65 PolarHBondContact O-N 3.35Å; I63-K65 VanDerWaalsContact C-N 3.28Å; I63-K65 PolarHBondContact O-N 3.13Å; K65-V67 VanDerWaalsContact C-N 3.34Å; K65-V67 PolarHBondContact O-N 2.93Å; K65-S68 PolarHBondContact O-N 2.78Å; K65-D69 PolarHBondContact O-N 3.26Å
66A98.7Very high98.5Very high0 Ų048.4 Ų48.40%028%0.275CS..Hα-helixtrans-59.4-43.8178.100000112.5V34 A42 A62 I63 D69 G70 H71 F74V34-A66 HydrophobicContact CG1-CB 3.88Å; A42-A66 HydrophobicContact CB-CB 3.76Å; A62-A66 PolarHBondContact O-N 3.39Å; A62-A66 VanDerWaalsContact O-N 3.09Å; I63-A66 PolarHBondContact O-N 3.14Å; I63-A66 VanDerWaalsContact O-N 3.13Å; A66-D69 CarbonylContact O-C 3.15Å; A66-D69 PolarHBondContact O-N 2.81Å; A66-G70 PolarHBondContact O-N 2.78Å; A66-H71 CarbonylContact C-O 3.55Å; A66-H71 HydrophobicContact CB-CB 4.27Å; A66-H71 WeakPolarHBondContact O-CB 3.27Å; A66-H71 PolarHBondContact O-CD2 2.81Å; A66-H71 PolarHBondContact O-N 3.06Å; A66-F74 HydrophobicContact CB-CE1 3.58Å; A66-F74 HydrophobicContact CB-CZ 4Å
67V98.6Very high98.5Very high55 Ų5546.1 Ų46.133%0.33326%0.261SS..Hα-helixtrans-64.7-42.2176.6172.70000111.2I63 K65 D69 G70 H71 F74 F100I63-V67 HydrophobicContact CG2-CG2 4.05Å; I63-V67 WeakPolarHBondContact O-CB 3.42Å; I63-V67 WeakPolarHBondContact O-CG2 3.18Å; I63-V67 PolarHBondContact O-N 2.84Å; K65-V67 VanDerWaalsContact C-N 3.34Å; K65-V67 PolarHBondContact O-N 2.93Å; V67-D69 PolarHBondContact O-N 2.84Å; V67-G70 PolarHBondContact O-N 2.73Å; V67-H71 VanDerWaalsContact CA-O 3.27Å; V67-H71 WeakPolarHBondContact CA-O 2.94Å; V67-H71 WeakPolarHBondContact CG2-O 3.27Å; V67-H71 PolarHBondContact N-O 2.81Å; V67-F74 HydrophobicContact CG2-CZ 4.08Å; V67-F100 HydrophobicContact CG2-CE1 3.77Å; V67-F100 HydrophobicContact CG2-CZ 3.87Å
68S98.4Very high98.5Very high100 Ų10044.4 Ų44.470%0.69925%0.249SC*.Hα-helixtrans-62.3-26.6176-172.60000112.7A64 K65 G70A64-S68 VanDerWaalsContact O-CB 3.27Å; A64-S68 WeakPolarHBondContact O-CB 3.36Å; A64-S68 PolarHBondContact O-N 3.22Å; K65-S68 PolarHBondContact O-N 2.78Å; S68-G70 VanDerWaalsContact C-N 3.33Å
69D98.2Very high98.5Very high115 Ų11544.6 Ų44.662%0.61525%0.251SS*.THydrogen-bonded Turntrans-90.34.7175.9-65.3-24000112.6K65 A66 V67K65-D69 PolarHBondContact O-N 3.26Å; A66-D69 CarbonylContact O-C 3.15Å; A66-D69 PolarHBondContact O-N 2.81Å; V67-D69 PolarHBondContact O-N 2.84Å
70G98.2Very high98.5Very high61 Ų6144.1 Ų44.163%0.62925%0.249SC*.THydrogen-bonded Turntrans96.55174.800000115.6A66 V67 S68A66-G70 PolarHBondContact O-N 2.78Å; V67-G70 PolarHBondContact O-N 2.73Å; S68-G70 VanDerWaalsContact C-N 3.33Å
71H98.4Very high98.5Very high40 Ų4043.4 Ų43.419%0.18525%0.245CC..  trans-93.9117.8178.4-54-77.8000111.8C36 D38 A66 V67 F74C36-H71 HydrophobicContact CB-CB 4.11Å; C36-H71 VanDerWaalsContact SG-CG 3.59Å; D38-H71 IonicContact OD1-CE1 3.5Å; D38-H71 IonicContact OD1-ND1 2.85Å; D38-H71 IonicContact OD2-CE1 3.16Å; D38-H71 PolarHBondContact OD2-CE1 2.71Å; D38-H71 IonicContact OD2-ND1 3.66Å; A66-H71 CarbonylContact C-O 3.55Å; A66-H71 HydrophobicContact CB-CB 4.27Å; A66-H71 WeakPolarHBondContact O-CB 3.27Å; A66-H71 PolarHBondContact O-CD2 2.81Å; A66-H71 PolarHBondContact O-N 3.06Å; V67-H71 VanDerWaalsContact CA-O 3.27Å; V67-H71 WeakPolarHBondContact CA-O 2.94Å; V67-H71 WeakPolarHBondContact CG2-O 3.27Å; V67-H71 PolarHBondContact N-O 2.81Å; H71-F74 HydrophobicContact CB-CE1 4.14Å; H71-F74 VanDerWaalsContact O-CZ 3.3Å; H71-F74 WeakPolarHBondContact O-CZ 3.3Å
72T97.4Very high98.4Very high89 Ų8944.9 Ų44.955%0.54625%0.252SS..  trans-117.55.2179.857.20000113.9
73R98.2Very high98.3Very high169 Ų16946.2 Ų46.264%0.63826%0.261SS*.  trans-133.5130.4179.2-62.9-179.769.3-1611.1109.7Q37Q37-R73 HydrophobicContact CG-CB 3.6Å; Q37-R73 PolarHBondContact N-O 3.05Å
74F98.4Very high98.2Very high14 Ų1450.9 Ų50.96%0.06129%0.292CS..EExtended strand (participates in β ladder)trans-122.8146.9-172.9-51.4-62.4000111.1V34 L35 I63 A66 V67 H71 F100 M103V34-F74 HydrophobicContact CG1-CD1 4.41Å; V34-F74 HydrophobicContact CG1-CE1 4.42Å; V34-F74 HydrophobicContact CG2-CB 3.74Å; V34-F74 HydrophobicContact CG2-CD1 3.42Å; V34-F74 VanDerWaalsContact CG2-CD1 3.42Å; V34-F74 HydrophobicContact CG2-CD2 4.36Å; V34-F74 HydrophobicContact CG2-CE1 4.16Å; V34-F74 HydrophobicContact CG2-CG 3.56Å; L35-F74 CarbonylContact O-C 3.59Å; L35-F74 WeakPolarHBondContact O-CA 3.5Å; I63-F74 HydrophobicContact CD1-CD2 3.6Å; I63-F74 HydrophobicContact CD1-CE1 4.46Å; I63-F74 HydrophobicContact CD1-CE2 3.5Å; I63-F74 HydrophobicContact CD1-CG 4.13Å; I63-F74 HydrophobicContact CD1-CZ 3.97Å; I63-F74 HydrophobicContact CG2-CE2 4Å; I63-F74 HydrophobicContact CG2-CZ 4.22Å; A66-F74 HydrophobicContact CB-CE1 3.58Å; A66-F74 HydrophobicContact CB-CZ 4Å; V67-F74 HydrophobicContact CG2-CZ 4.08Å; H71-F74 HydrophobicContact CB-CE1 4.14Å; H71-F74 VanDerWaalsContact O-CZ 3.3Å; H71-F74 WeakPolarHBondContact O-CZ 3.3Å; F74-F100 HydrophobicContact CD2-CB 3.7Å; F74-F100 HydrophobicContact CD2-CD1 4.26Å; F74-F100 AromaticContact CD2-CG 3.93Å; F74-F100 HydrophobicContact CD2-CG 3.93Å; F74-F100 HydrophobicContact CE2-CB 3.89Å; F74-F100 AromaticContact CE2-CD1 3.58Å; F74-F100 HydrophobicContact CE2-CD1 3.58Å; F74-F100 HydrophobicContact CE2-CD2 4.12Å; F74-F100 HydrophobicContact CE2-CE1 4.09Å; F74-F100 AromaticContact CE2-CG 3.58Å; F74-F100 HydrophobicContact CE2-CG 3.58Å; F74-M103 HydrophobicContact CB-CE 4.19Å; F74-M103 HydrophobicContact CB-SD 4.11Å; F74-M103 HydrophobicContact CD2-CE 4.2Å
75K97.8Very high98.1Very high73 Ų7352.1 Ų52.132%0.31729%0.294SS..EExtended strand (participates in β ladder)trans-92-45.3175.2-69.8175175.8164.10110.9L35 Q37 D39 D104L35-K75 HydrophobicContact CB-CB 4.5Å; L35-K75 HydrophobicContact CD2-CB 4.02Å; L35-K75 HydrophobicContact CD2-CD 4.14Å; L35-K75 HydrophobicContact CG-CB 4.18Å; L35-K75 HydrophobicContact CG-CD 4.33Å; L35-K75 PolarHBondContact O-N 3.48Å; Q37-K75 WeakPolarHBondContact O-CE 3.32Å; Q37-K75 PolarHBondContact O-NZ 2.79Å; D39-K75 IonicContact OD1-NZ 3.88Å; D39-K75 PolarHBondContact OD1-NZ 3.46Å; K75-D104 PolarHBondContact O-N 2.93Å
76A98.4Very high98Very high5 Ų548.6 Ų48.64%0.04128%0.282CS..EExtended strand (participates in β ladder)trans-155.6159.9-173.700000111.5L10 V34 L35 D104 Y106L10-A76 HydrophobicContact CD2-CB 3.85Å; V34-A76 WeakPolarHBondContact CG2-O 3.43Å; L35-A76 HydrophobicContact CB-CB 4.34Å; L35-A76 PolarHBondContact N-O 3.28Å; A76-D104 CarbonylContact C-O 3.53Å; A76-D104 WeakPolarHBondContact CA-O 3.37Å; A76-D104 HydrophobicContact CB-CB 3.82Å; A76-D104 WeakPolarHBondContact CB-O 3.31Å; A76-Y106 HydrophobicContact CB-CD2 4.12Å; A76-Y106 HydrophobicContact CB-CE2 3.87Å
77I98.8Very high98Very high0 Ų052.7 Ų52.70%030%0.299CS..EExtended strand (participates in β ladder)trans-133136.7168.6-171.9171.8000109.7A33 V34 E59 V79 L97 M103 D104 L105 Y106A33-I77 CarbonylContact O-C 3.53Å; A33-I77 WeakPolarHBondContact O-CA 3.38Å; A33-I77 WeakPolarHBondContact O-CG1 3.38Å; V34-I77 HydrophobicContact CB-CG1 4.32Å; V34-I77 HydrophobicContact CG2-CB 4.44Å; E59-I77 HydrophobicContact CB-CD1 3.99Å; E59-I77 HydrophobicContact CG-CD1 4.18Å; I77-V79 HydrophobicContact CG1-CG2 4.4Å; I77-L97 HydrophobicContact CD1-CD1 4.3Å; I77-L97 HydrophobicContact CD1-CD2 3.59Å; I77-L97 HydrophobicContact CG2-CD1 4.5Å; I77-M103 HydrophobicContact CB-SD 4.26Å; I77-M103 HydrophobicContact CG2-CG 4.35Å; I77-M103 HydrophobicContact CG2-SD 4Å; I77-D104 PolarHBondContact N-O 2.97Å; I77-L105 HydrophobicContact CG2-CD1 3.74Å; I77-Y106 PolarHBondContact O-N 3.47Å
78A98.8Very high97.9Very high0 Ų053.6 Ų53.60%031%0.305CS..EExtended strand (participates in β ladder)trans-105.7139.6169.300000110.5L10 I11 A14 A32 A33 Y106L10-A78 HydrophobicContact CD2-CB 4.2Å; L10-A78 HydrophobicContact CG-CB 3.81Å; I11-A78 HydrophobicContact CG1-CB 4.34Å; A14-A78 HydrophobicContact CB-CB 3.78Å; A14-A78 WeakPolarHBondContact CB-O 3.45Å; A32-A78 CarbonylContact C-O 3.56Å; A32-A78 WeakPolarHBondContact CA-O 3.2Å; A33-A78 PolarHBondContact N-O 3.42Å; A33-A78 PolarHBondContact O-N 2.84Å; A78-Y106 CarbonylContact C-O 3.44Å; A78-Y106 WeakPolarHBondContact CA-O 3.48Å
79V98.8Very high97.9Very high4 Ų449 Ų492%0.02427%0.273CS..EExtended strand (participates in β ladder)trans-131.2129177.7-174.50000109.3V30 G31 A32 E59 I77 P89 L105 Y106 L107 A108V30-V79 HydrophobicContact CG1-CG1 3.87Å; G31-V79 WeakPolarHBondContact O-CA 3.38Å; A32-V79 HydrophobicContact CB-CG2 4.36Å; E59-V79 HydrophobicContact CG-CG1 4.46Å; E59-V79 HydrophobicContact CG-CG2 3.64Å; I77-V79 HydrophobicContact CG1-CG2 4.4Å; V79-P89 HydrophobicContact CG2-CG 4.49Å; V79-L105 HydrophobicContact CG2-CD1 4.07Å; V79-Y106 PolarHBondContact N-O 2.84Å; V79-L107 HydrophobicContact CB-CD2 4.34Å; V79-A108 PolarHBondContact O-N 3.1Å
80S98.7Very high97.9Very high0 Ų046.3 Ų46.30%026%0.262CS..EExtended strand (participates in β ladder)trans-127.1148.4176.3-178.20000110.6K18 V30 G31 A108 N109K18-S80 WeakPolarHBondContact CE-OG 3.48Å; K18-S80 PolarHBondContact NZ-OG 2.94Å; V30-S80 WeakPolarHBondContact CA-O 3.33Å; G31-S80 PolarHBondContact N-O 2.62Å; G31-S80 PolarHBondContact O-N 2.95Å; S80-A108 WeakPolarHBondContact CA-O 3.45Å; S80-N109 PolarHBondContact OG-O 3.36Å
81T98.4Very high97.9Very high5 Ų545.7 Ų45.73%0.03126%0.256CS..EExtended strand (participates in β ladder)trans-126.6175.6173.8690000109.9K18 F28 R29 V30 C83 K87 K110K18-T81 PolarHBondContact NZ-O 2.8Å; F28-T81 HydrophobicContact CE1-CG2 3.98Å; F28-T81 HydrophobicContact CZ-CG2 3.65Å; R29-T81 WeakPolarHBondContact O-CA 3.48Å; V30-T81 HydrophobicContact CG1-CG2 4.26Å; V30-T81 HydrophobicContact CG2-CG2 4.16Å; T81-C83 PolarHBondContact O-N 3.2Å; T81-C83 WeakPolarHBondContact OG1-CB 3.36Å; T81-C83 PolarHBondContact OG1-N 3.11Å; T81-K87 HydrophobicContact CG2-CB 3.94Å; T81-K87 HydrophobicContact CG2-CG 4.17Å; T81-K110 WeakPolarHBondContact O-CA 3.28Å
82D96.9Very high97.9Very high55 Ų5550.5 Ų50.529%0.29427%0.273SS..SBendtrans-74-1.7172-76-30.3000114.2R29R29-D82 WeakPolarHBondContact CB-OD2 3.49Å; R29-D82 IonicContact CZ-OD1 3.06Å; R29-D82 IonicContact CZ-OD2 2.73Å; R29-D82 IonicContact NE-OD1 3.61Å; R29-D82 IonicContact NE-OD2 3.35Å; R29-D82 PolarHBondContact NE-OD2 2.86Å; R29-D82 VanDerWaalsContact NH2-CG 3.3Å; R29-D82 IonicContact NH2-OD1 3.08Å; R29-D82 PolarHBondContact NH2-OD1 3.02Å; R29-D82 IonicContact NH2-OD2 2.76Å; R29-D82 PolarHBondContact NH2-OD2 3.1Å; R29-D82 VanDerWaalsContact NH2-OD2 3.08Å; R29-D82 PolarHBondContact O-N 3.39Å
83C97.3Very high97.9Very high28 Ų2846.3 Ų46.319%0.18925%0.247CC..SBendtrans-73.6147.1-178.1-69.90000113.3T81 T85 K87 K110T81-C83 PolarHBondContact O-N 3.2Å; T81-C83 WeakPolarHBondContact OG1-CB 3.36Å; T81-C83 PolarHBondContact OG1-N 3.11Å; C83-T85 VanDerWaalsContact CB-O 3.28Å; C83-T85 WeakPolarHBondContact CB-O 3.37Å; C83-T85 PolarHBondContact O-N 3.15Å; C83-K87 HydrophobicContact CB-CG 4.11Å; C83-K87 WeakPolarHBondContact SG-CE 3.16Å; C83-K110 WeakPolarHBondContact O-CB 3.47Å; C83-K110 PolarHBondContact O-N 3.1Å
84P95.9Very high97.9Very high98 Ų9840.9 Ų40.964%0.63623%0.226SC*.SBendtrans-67.1-21.517228.5-35000112.7N109P84-N109 VanDerWaalsContact O-CB 3.31Å; P84-N109 WeakPolarHBondContact O-CB 3.12Å
85T96.9Very high97.9Very high78 Ų7843.6 Ų43.648%0.47924%0.239SC..SBendtrans-108.9151.4174.853.30000110.9C83 K87C83-T85 VanDerWaalsContact CB-O 3.28Å; C83-T85 WeakPolarHBondContact CB-O 3.37Å; C83-T85 PolarHBondContact O-N 3.15Å; T85-K87 PolarHBondContact OG1-NZ 2.99Å; T85-K87 VanDerWaalsContact OG1-NZ 3.09Å
86V97.4Very high98Very high32 Ų3243.7 Ų43.719%0.19424%0.24CC..  trans-60.1146.2174.1-62.30000111.1L107 Q116V86-L107 HydrophobicContact CB-CB 3.76Å; V86-L107 HydrophobicContact CG1-CB 4.06Å; V86-L107 WeakPolarHBondContact CG1-O 3.34Å; V86-L107 HydrophobicContact CG2-CB 4.47Å; V86-Q116 HydrophobicContact CG1-CB 4.45Å; V86-Q116 HydrophobicContact CG2-CB 4.21Å
87K97.7Very high98Very high86 Ų8643.5 Ų43.537%0.37424%0.238SC..  trans-127.5140.8177.8-58.8-61.4173.6-163.30109.6T81 C83 T85 L107T81-K87 HydrophobicContact CG2-CB 3.94Å; T81-K87 HydrophobicContact CG2-CG 4.17Å; C83-K87 HydrophobicContact CB-CG 4.11Å; C83-K87 WeakPolarHBondContact SG-CE 3.16Å; T85-K87 PolarHBondContact OG1-NZ 2.99Å; T85-K87 VanDerWaalsContact OG1-NZ 3.09Å; K87-L107 WeakPolarHBondContact O-CD2 3.45Å
88T97.8Very high97.9Very high73 Ų7344.2 Ų44.245%0.44824%0.241SC..PPolyproline II helixtrans-86.4149.6-179.4530000111.1R94 L107 M118 L123T88-R94 PolarHBondContact OG1-NH2 3.05Å; T88-L107 HydrophobicContact CG2-CD1 3.64Å; T88-M118 HydrophobicContact CG2-SD 4.37Å; T88-L123 HydrophobicContact CG2-CD1 4.36Å; T88-L123 HydrophobicContact CG2-CD2 3.99Å
89P98Very high97.9Very high4 Ų449.1 Ų49.13%0.02627%0.265CS..PPolyproline II helixtrans-55.9150.2173.9-29.336.2000113.1E59 V79 C93 R94 L105E59-P89 VanDerWaalsContact OE1-CB 3.27Å; E59-P89 WeakPolarHBondContact OE1-CB 3.4Å; V79-P89 HydrophobicContact CG2-CG 4.49Å; P89-C93 HydrophobicContact CB-CB 3.88Å; P89-R94 HydrophobicContact CB-CG 4.29Å; P89-R94 PolarHBondContact O-NE 3.16Å; P89-R94 PolarHBondContact O-NH2 3.38Å; P89-L105 HydrophobicContact CG-CD1 4.24Å; P89-L105 HydrophobicContact CG-CD2 4.07Å
90C98.1Very high97.8Very high59 Ų5951.8 Ų51.840%0.39928%0.276SS..PPolyproline II helixtrans-70.1164.2173.480.70000111.4R92 C93 R94C90-R92 VanDerWaalsContact C-N 3.27Å; C90-R92 PolarHBondContact O-N 3.09Å; C90-C93 PolarHBondContact O-N 2.93Å; C90-C93 VanDerWaalsContact O-N 3.08Å; C90-R94 WeakPolarHBondContact O-CG 3.42Å; C90-R94 PolarHBondContact O-N 3.48Å
91G97.8Very high97.6Very high48 Ų4853.3 Ų53.350%0.49529%0.292SS..Hα-helixtrans-56.5-38.3-178.500000113.9C93 R94 Q95G91-C93 PolarHBondContact O-N 3.48Å; G91-R94 PolarHBondContact O-N 2.93Å; G91-Q95 PolarHBondContact O-N 3.33Å
92R97.8Very high97.5Very high141 Ų14156.7 Ų56.753%0.53231%0.31SS..Hα-helixtrans-62.4-41.8176.8-165.3-168.5-73-177.2-4.7111.7Q60 C90 F96Q60-R92 VanDerWaalsContact NE2-CD 3.35Å; Q60-R92 VanDerWaalsContact NE2-CG 3.32Å; C90-R92 VanDerWaalsContact C-N 3.27Å; C90-R92 PolarHBondContact O-N 3.09Å; R92-F96 WeakPolarHBondContact O-CB 3.4Å; R92-F96 PolarHBondContact O-N 3.33Å
93C98.7Very high97.5Very high0 Ų054.5 Ų54.50%030%0.298CS..Hα-helixtrans-67.5-41176.3-66.40000112C57 E59 P89 C90 G91 Q95 F96 L97C57-C93 WeakPolarHBondContact CB-SG 3.3Å; C57-C93 VanDerWaalsContact SG-SG 3.66Å; E59-C93 HydrophobicContact CB-CB 4.23Å; E59-C93 VanDerWaalsContact CD-SG 3.55Å; E59-C93 HydrophobicContact CG-CB 4.34Å; E59-C93 PolarHBondContact OE2-SG 3.29Å; P89-C93 HydrophobicContact CB-CB 3.88Å; C90-C93 PolarHBondContact O-N 2.93Å; C90-C93 VanDerWaalsContact O-N 3.08Å; G91-C93 PolarHBondContact O-N 3.48Å; C93-Q95 VanDerWaalsContact C-N 3.34Å; C93-Q95 PolarHBondContact O-N 3.43Å; C93-F96 PolarHBondContact O-N 2.89Å; C93-L97 WeakPolarHBondContact O-CB 3.46Å; C93-L97 WeakPolarHBondContact O-CG 3.46Å; C93-L97 PolarHBondContact O-N 3Å
94R98.4Very high97.6Very high55 Ų5555.7 Ų55.721%0.20830%0.302CS..Hα-helixtrans-58.8-47.2176.9-62.1170.6-164.1-166.25.7111.2T88 P89 C90 G91 F96 L97 I98 L123 L124T88-R94 PolarHBondContact OG1-NH2 3.05Å; P89-R94 HydrophobicContact CB-CG 4.29Å; P89-R94 PolarHBondContact O-NE 3.16Å; P89-R94 PolarHBondContact O-NH2 3.38Å; C90-R94 WeakPolarHBondContact O-CG 3.42Å; C90-R94 PolarHBondContact O-N 3.48Å; G91-R94 PolarHBondContact O-N 2.93Å; R94-F96 VanDerWaalsContact C-N 3.33Å; R94-F96 PolarHBondContact O-N 3.25Å; R94-L97 PolarHBondContact O-N 3.34Å; R94-I98 WeakPolarHBondContact O-CB 3.23Å; R94-I98 PolarHBondContact O-N 3.2Å; R94-L123 HydrophobicContact CG-CB 4.29Å; R94-L123 PolarHBondContact NH1-O 3.25Å; R94-L124 HydrophobicContact CB-CB 4.07Å; R94-L124 HydrophobicContact CB-CD2 3.95Å; R94-L124 HydrophobicContact CB-CG 4.49Å
95Q98.5Very high97.7Very high71 Ų7151 Ų5133%0.33227%0.272SS..Hα-helixtrans-64.5-37.3176.6-175.459.965.200112.4G91 C93 I98 L124 F128G91-Q95 PolarHBondContact O-N 3.33Å; C93-Q95 VanDerWaalsContact C-N 3.34Å; C93-Q95 PolarHBondContact O-N 3.43Å; Q95-I98 WeakPolarHBondContact O-CG2 3.22Å; Q95-L124 HydrophobicContact CB-CD2 4.38Å; Q95-F128 PolarHBondContact NE2-O 2.93Å
96F98.2Very high97.8Very high76 Ų7648.8 Ų48.833%0.33326%0.255SS..Hα-helixtrans-69.3-38.1177.8-165.7-87.6000112.4Q60 I63 R92 C93 R94 F100Q60-F96 HydrophobicContact CB-CD1 4.38Å; Q60-F96 HydrophobicContact CB-CE1 4.33Å; Q60-F96 HydrophobicContact CG-CB 4.09Å; Q60-F96 HydrophobicContact CG-CD1 3.86Å; Q60-F96 HydrophobicContact CG-CD2 4.06Å; Q60-F96 HydrophobicContact CG-CE1 4.28Å; Q60-F96 HydrophobicContact CG-CE2 4.47Å; Q60-F96 HydrophobicContact CG-CG 3.74Å; I63-F96 HydrophobicContact CB-CD1 4.37Å; I63-F96 HydrophobicContact CB-CE1 3.78Å; I63-F96 HydrophobicContact CG1-CE1 4.5Å; I63-F96 HydrophobicContact CG2-CD1 4.26Å; I63-F96 HydrophobicContact CG2-CE1 3.55Å; I63-F96 HydrophobicContact CG2-CZ 4.48Å; R92-F96 WeakPolarHBondContact O-CB 3.4Å; R92-F96 PolarHBondContact O-N 3.33Å; C93-F96 PolarHBondContact O-N 2.89Å; R94-F96 VanDerWaalsContact C-N 3.33Å; R94-F96 PolarHBondContact O-N 3.25Å; F96-F100 HydrophobicContact CD1-CE2 4.42Å; F96-F100 HydrophobicContact CE1-CE2 4.19Å; F96-F100 WeakPolarHBondContact O-CD2 3.45Å
97L98.5Very high97.8Very high0 Ų047.2 Ų47.20%025%0.246CC..Hα-helixtrans-73.9-42.8-178.5-70.2166.9000112.1E59 I63 I77 C93 R94 E99 F100 M103 I120E59-L97 HydrophobicContact CB-CD1 4.23Å; E59-L97 HydrophobicContact CB-CD2 4.47Å; E59-L97 HydrophobicContact CG-CD1 4.42Å; I63-L97 HydrophobicContact CD1-CD2 3.79Å; I63-L97 HydrophobicContact CG1-CD2 3.62Å; I77-L97 HydrophobicContact CD1-CD1 4.3Å; I77-L97 HydrophobicContact CD1-CD2 3.59Å; I77-L97 HydrophobicContact CG2-CD1 4.5Å; C93-L97 WeakPolarHBondContact O-CB 3.46Å; C93-L97 WeakPolarHBondContact O-CG 3.46Å; C93-L97 PolarHBondContact O-N 3Å; R94-L97 PolarHBondContact O-N 3.34Å; L97-E99 PolarHBondContact O-N 3.48Å; L97-F100 PolarHBondContact O-N 3.06Å; L97-M103 HydrophobicContact CD2-SD 4.4Å; L97-M103 WeakPolarHBondContact O-CE 3.37Å; L97-I120 HydrophobicContact CB-CD1 4.19Å; L97-I120 HydrophobicContact CB-CG1 4.18Å; L97-I120 HydrophobicContact CB-CG2 4.27Å; L97-I120 HydrophobicContact CD1-CD1 3.74Å
98I97.7Very high97.9Very high15 Ų1543.2 Ų43.28%0.07723%0.228CC..Hα-helixtrans-65.8-20.2-175.5-159.864.6000113.4R94 Q95 F100 G101 D102 I120 L124 A127 T129R94-I98 WeakPolarHBondContact O-CB 3.23Å; R94-I98 PolarHBondContact O-N 3.2Å; Q95-I98 WeakPolarHBondContact O-CG2 3.22Å; I98-F100 PolarHBondContact O-N 3Å; I98-G101 PolarHBondContact O-N 3.46Å; I98-D102 HydrophobicContact CD1-CB 4.22Å; I98-I120 HydrophobicContact CB-CG2 3.97Å; I98-I120 HydrophobicContact CD1-CB 4.11Å; I98-I120 HydrophobicContact CD1-CG2 4.01Å; I98-I120 HydrophobicContact CG1-CG2 4.49Å; I98-L124 HydrophobicContact CG2-CD2 4.2Å; I98-A127 HydrophobicContact CB-CB 4.43Å; I98-A127 HydrophobicContact CG1-CB 3.85Å; I98-A127 HydrophobicContact CG2-CB 3.91Å; I98-T129 HydrophobicContact CG1-CG2 4.41Å
99E97.6Very high97.9Very high104 Ų10440.1 Ų40.149%0.48621%0.209SC..THydrogen-bonded Turntrans-52-36.2170.1176.462.4-167.100111.9L97 G101L97-E99 PolarHBondContact O-N 3.48Å; E99-G101 VanDerWaalsContact C-N 3.29Å; E99-G101 PolarHBondContact O-N 2.87Å
100F97.2Very high97.8Very high59 Ų5945.4 Ų45.426%0.25923%0.232SC..THydrogen-bonded Turntrans-91.210.5-178-58.3-84.2000113.4I63 V67 F74 F96 L97 I98 M103I63-F100 HydrophobicContact CG2-CD2 4Å; I63-F100 HydrophobicContact CG2-CE1 4.48Å; I63-F100 HydrophobicContact CG2-CE2 3.42Å; I63-F100 VanDerWaalsContact CG2-CE2 3.42Å; I63-F100 HydrophobicContact CG2-CZ 3.7Å; V67-F100 HydrophobicContact CG2-CE1 3.77Å; V67-F100 HydrophobicContact CG2-CZ 3.87Å; F74-F100 HydrophobicContact CD2-CB 3.7Å; F74-F100 HydrophobicContact CD2-CD1 4.26Å; F74-F100 AromaticContact CD2-CG 3.93Å; F74-F100 HydrophobicContact CD2-CG 3.93Å; F74-F100 HydrophobicContact CE2-CB 3.89Å; F74-F100 AromaticContact CE2-CD1 3.58Å; F74-F100 HydrophobicContact CE2-CD1 3.58Å; F74-F100 HydrophobicContact CE2-CD2 4.12Å; F74-F100 HydrophobicContact CE2-CE1 4.09Å; F74-F100 AromaticContact CE2-CG 3.58Å; F74-F100 HydrophobicContact CE2-CG 3.58Å; F96-F100 HydrophobicContact CD1-CE2 4.42Å; F96-F100 HydrophobicContact CE1-CE2 4.19Å; F96-F100 WeakPolarHBondContact O-CD2 3.45Å; L97-F100 PolarHBondContact O-N 3.06Å; I98-F100 PolarHBondContact O-N 3Å; F100-M103 HydrophobicContact CB-CE 4.09Å
101G95.6Very high97.7Very high33 Ų3346.9 Ų46.934%0.3424%0.235SC..  trans94.9167.7-175.400000113.5I98 E99I98-G101 PolarHBondContact O-N 3.46Å; E99-G101 VanDerWaalsContact C-N 3.29Å; E99-G101 PolarHBondContact O-N 2.87Å
102D96Very high97.6Very high75 Ų7545.4 Ų45.440%0.40122%0.221SC..  trans-72.2133.3172.6-162.633.6000109.7I98 T119 I120 E121I98-D102 HydrophobicContact CD1-CB 4.22Å; D102-T119 WeakPolarHBondContact OD1-CB 3.47Å; D102-T119 VanDerWaalsContact OD2-CB 3.25Å; D102-T119 WeakPolarHBondContact OD2-CB 3.22Å; D102-T119 PolarHBondContact OD2-OG1 3Å; D102-I120 PolarHBondContact OD1-N 3.25Å; D102-E121 HydrophobicContact CB-CB 4.46Å; D102-E121 PolarHBondContact OD1-N 3.01Å
103M97.1Very high97.5Very high9 Ų942.8 Ų42.84%0.04422%0.224CC..  trans-138.8160.2-174.968.5-172.17400110.1F74 I77 L97 F100 L105 I120F74-M103 HydrophobicContact CB-CE 4.19Å; F74-M103 HydrophobicContact CB-SD 4.11Å; F74-M103 HydrophobicContact CD2-CE 4.2Å; I77-M103 HydrophobicContact CB-SD 4.26Å; I77-M103 HydrophobicContact CG2-CG 4.35Å; I77-M103 HydrophobicContact CG2-SD 4Å; L97-M103 HydrophobicContact CD2-SD 4.4Å; L97-M103 WeakPolarHBondContact O-CE 3.37Å; F100-M103 HydrophobicContact CB-CE 4.09Å; M103-L105 PolarHBondContact O-N 3.06Å; M103-I120 HydrophobicContact CG-CG1 3.93Å
104D98.1Very high97.3Very high53 Ų5346.6 Ų46.628%0.28325%0.247SC..EExtended strand (participates in β ladder)trans-66123175.3-79-26.2000110.4K75 A76 I77 Y106 K117K75-D104 PolarHBondContact O-N 2.93Å; A76-D104 CarbonylContact C-O 3.53Å; A76-D104 WeakPolarHBondContact CA-O 3.37Å; A76-D104 HydrophobicContact CB-CB 3.82Å; A76-D104 WeakPolarHBondContact CB-O 3.31Å; I77-D104 PolarHBondContact N-O 2.97Å; D104-Y106 HydrophobicContact CB-CD2 4.34Å; D104-Y106 HydrophobicContact CB-CE2 3.67Å; D104-K117 WeakPolarHBondContact OD1-CE 3.18Å; D104-K117 IonicContact OD1-NZ 2.62Å; D104-K117 PolarHBondContact OD1-NZ 2.9Å; D104-K117 VanDerWaalsContact OD2-CE 3.27Å; D104-K117 WeakPolarHBondContact OD2-CE 3.4Å; D104-K117 IonicContact OD2-NZ 3.6Å; D104-K117 PolarHBondContact OD2-NZ 2.8Å
105L98.6Very high97.2Very high0 Ų047.3 Ų47.30%026%0.258CS..EExtended strand (participates in β ladder)trans-104.4117.6175173.861.3000109.7I77 V79 P89 M103 L107 K117 M118 I120 L123I77-L105 HydrophobicContact CG2-CD1 3.74Å; V79-L105 HydrophobicContact CG2-CD1 4.07Å; P89-L105 HydrophobicContact CG-CD1 4.24Å; P89-L105 HydrophobicContact CG-CD2 4.07Å; M103-L105 PolarHBondContact O-N 3.06Å; L105-L107 HydrophobicContact CD1-CD2 3.71Å; L105-L107 HydrophobicContact CD2-CD2 3.94Å; L105-L107 HydrophobicContact CG-CD2 3.75Å; L105-L107 HydrophobicContact CG-CG 4.27Å; L105-K117 CarbonylContact O-C 3.44Å; L105-K117 WeakPolarHBondContact O-CA 3.49Å; L105-M118 WeakPolarHBondContact CA-O 3.39Å; L105-M118 HydrophobicContact CB-CG 4.08Å; L105-M118 HydrophobicContact CD2-CG 3.8Å; L105-M118 HydrophobicContact CD2-SD 4.15Å; L105-M118 HydrophobicContact CG-CG 4.05Å; L105-M118 PolarHBondContact N-O 3.1Å; L105-M118 PolarHBondContact O-N 3.41Å; L105-I120 HydrophobicContact CB-CD1 3.93Å; L105-I120 HydrophobicContact CD1-CD1 4.34Å; L105-I120 HydrophobicContact CD2-CD1 3.89Å; L105-I120 HydrophobicContact CG-CD1 4.27Å; L105-L123 HydrophobicContact CD2-CD1 3.44Å; L105-L123 VanDerWaalsContact CD2-CD1 3.44Å
106Y98.5Very high97.2Very high31 Ų3148.6 Ų48.612%0.12226%0.264CS..EExtended strand (participates in β ladder)trans-105.3113.1174.2-66.7-86.8000110.1L7 L10 A76 I77 A78 V79 D104 K117L7-Y106 HydrophobicContact CD1-CD1 3.74Å; L7-Y106 HydrophobicContact CD1-CD2 3.86Å; L7-Y106 HydrophobicContact CD1-CE1 3.54Å; L7-Y106 HydrophobicContact CD1-CE2 3.68Å; L7-Y106 HydrophobicContact CD1-CG 3.87Å; L7-Y106 HydrophobicContact CD2-CE1 3.84Å; L7-Y106 HydrophobicContact CG-CE1 4.35Å; L10-Y106 HydrophobicContact CD2-CD2 4.44Å; A76-Y106 HydrophobicContact CB-CD2 4.12Å; A76-Y106 HydrophobicContact CB-CE2 3.87Å; I77-Y106 PolarHBondContact O-N 3.47Å; A78-Y106 CarbonylContact C-O 3.44Å; A78-Y106 WeakPolarHBondContact CA-O 3.48Å; V79-Y106 PolarHBondContact N-O 2.84Å; D104-Y106 HydrophobicContact CB-CD2 4.34Å; D104-Y106 HydrophobicContact CB-CE2 3.67Å; Y106-K117 HydrophobicContact CD1-CB 4.08Å; Y106-K117 HydrophobicContact CD1-CG 4.19Å; Y106-K117 HydrophobicContact CE1-CB 3.92Å; Y106-K117 HydrophobicContact CE1-CD 3.81Å; Y106-K117 HydrophobicContact CE1-CG 3.76Å
107L98.6Very high97.2Very high0 Ų050.3 Ų50.30%027%0.271CS..EExtended strand (participates in β ladder)trans-93.5128.5173.1-51.6-178.9000108.8V79 V86 K87 T88 L105 T115 Q116 M118V79-L107 HydrophobicContact CB-CD2 4.34Å; V86-L107 HydrophobicContact CB-CB 3.76Å; V86-L107 HydrophobicContact CG1-CB 4.06Å; V86-L107 WeakPolarHBondContact CG1-O 3.34Å; V86-L107 HydrophobicContact CG2-CB 4.47Å; K87-L107 WeakPolarHBondContact O-CD2 3.45Å; T88-L107 HydrophobicContact CG2-CD1 3.64Å; L105-L107 HydrophobicContact CD1-CD2 3.71Å; L105-L107 HydrophobicContact CD2-CD2 3.94Å; L105-L107 HydrophobicContact CG-CD2 3.75Å; L105-L107 HydrophobicContact CG-CG 4.27Å; L107-T115 CarbonylContact O-C 3.53Å; L107-T115 WeakPolarHBondContact O-CA 3.17Å; L107-Q116 HydrophobicContact CB-CB 4.49Å; L107-Q116 PolarHBondContact N-O 2.95Å; L107-Q116 PolarHBondContact O-N 2.87Å; L107-M118 HydrophobicContact CD1-SD 3.76Å; L107-M118 HydrophobicContact CG-SD 4.45Å
108A98.4Very high97.2Very high1 Ų152.1 Ų52.11%0.00828%0.28CS..EExtended strand (participates in β ladder)trans-117.6142.8179.100000110.5I11 V79 S80 T115I11-A108 HydrophobicContact CG2-CB 4.07Å; V79-A108 PolarHBondContact O-N 3.1Å; S80-A108 WeakPolarHBondContact CA-O 3.45Å; A108-T115 HydrophobicContact CB-CG2 4.42Å
109N97.6Very high97.2Very high8 Ų853.4 Ų53.44%0.04329%0.289CS..  trans-70.9-172.3166.871.8-20.8000111.1S80 P84 D111 G112 S113 T114S80-N109 PolarHBondContact OG-O 3.36Å; P84-N109 VanDerWaalsContact O-CB 3.31Å; P84-N109 WeakPolarHBondContact O-CB 3.12Å; N109-D111 VanDerWaalsContact C-N 3.27Å; N109-D111 PolarHBondContact ND2-OD1 3.4Å; N109-D111 VanDerWaalsContact ND2-OD1 3.12Å; N109-D111 PolarHBondContact O-N 2.86Å; N109-D111 VanDerWaalsContact O-N 3.15Å; N109-D111 PolarHBondContact OD1-OD1 2.83Å; N109-D111 VanDerWaalsContact OD1-OD1 3.05Å; N109-G112 PolarHBondContact O-N 2.83Å; N109-G112 WeakPolarHBondContact OD1-CA 3.49Å; N109-G112 PolarHBondContact OD1-N 2.82Å; N109-S113 PolarHBondContact ND2-OG 2.76Å; N109-S113 PolarHBondContact OD1-N 2.85Å; N109-S113 VanDerWaalsContact OD1-N 3.08Å; N109-T114 PolarHBondContact N-O 3.08Å; N109-T114 PolarHBondContact OD1-N 3.43Å; N109-T114 PolarHBondContact OD1-O 2.72Å
110K97.2Very high97.2Very high115 Ų11548.5 Ų48.550%0.527%0.266SS..THydrogen-bonded Turntrans-54.9-33.2-173.370.6172.7-172.6172.50116.2K18 T81 C83K18-K110 PolarHBondContact NZ-O 2.73Å; T81-K110 WeakPolarHBondContact O-CA 3.28Å; C83-K110 WeakPolarHBondContact O-CB 3.47Å; C83-K110 PolarHBondContact O-N 3.1Å
111D95.8Very high97.2Very high90 Ų9050.9 Ų50.948%0.48128%0.278SS..THydrogen-bonded Turntrans-116.30-175.454.317.5000112.8N109 S113N109-D111 VanDerWaalsContact C-N 3.27Å; N109-D111 PolarHBondContact ND2-OD1 3.4Å; N109-D111 VanDerWaalsContact ND2-OD1 3.12Å; N109-D111 PolarHBondContact O-N 2.86Å; N109-D111 VanDerWaalsContact O-N 3.15Å; N109-D111 PolarHBondContact OD1-OD1 2.83Å; N109-D111 VanDerWaalsContact OD1-OD1 3.05Å; D111-S113 PolarHBondContact O-N 3.47Å; D111-S113 WeakPolarHBondContact OD1-CB 3.49Å; D111-S113 PolarHBondContact OD1-N 2.47Å; D111-S113 PolarHBondContact OD1-OG 2.85Å
112G95.6Very high97.3Very high18 Ų1852.6 Ų52.619%0.18629%0.285CS..SBendtrans76.54.6-177.200000114.5N109 T114N109-G112 PolarHBondContact O-N 2.83Å; N109-G112 WeakPolarHBondContact OD1-CA 3.49Å; N109-G112 PolarHBondContact OD1-N 2.82Å; G112-T114 VanDerWaalsContact C-N 3.32Å
113S95.2Very high97.4Very high86 Ų8650.2 Ų50.260%0.60127%0.272SS*.SBendtrans-69.9-29177.961.30000113.2N109 D111N109-S113 PolarHBondContact ND2-OG 2.76Å; N109-S113 PolarHBondContact OD1-N 2.85Å; N109-S113 VanDerWaalsContact OD1-N 3.08Å; D111-S113 PolarHBondContact O-N 3.47Å; D111-S113 WeakPolarHBondContact OD1-CB 3.49Å; D111-S113 PolarHBondContact OD1-N 2.47Å; D111-S113 PolarHBondContact OD1-OG 2.85Å
114T95.3Very high97.4Very high80 Ų8051.9 Ų51.949%0.49128%0.28SS..SBendtrans-116122.4175.7-57.20000108.9N109 G112N109-T114 PolarHBondContact N-O 3.08Å; N109-T114 PolarHBondContact OD1-N 3.43Å; N109-T114 PolarHBondContact OD1-O 2.72Å; G112-T114 VanDerWaalsContact C-N 3.32Å
115T96.9Very high97.3Very high70 Ų7053.7 Ų53.743%0.42930%0.295SS..EExtended strand (participates in β ladder)trans-126.6144.1-179.760.30000111.3I11 L107 A108I11-T115 HydrophobicContact CD1-CG2 3.83Å; I11-T115 HydrophobicContact CG1-CG2 4.44Å; I11-T115 HydrophobicContact CG2-CG2 4.32Å; L107-T115 CarbonylContact O-C 3.53Å; L107-T115 WeakPolarHBondContact O-CA 3.17Å; A108-T115 HydrophobicContact CB-CG2 4.42Å
116Q97.9Very high97.2Very high98 Ų9865.3 Ų65.346%0.45834%0.339SS..EExtended strand (participates in β ladder)trans-124.6126.2170.6-177.3176.5-1.900109.2V86 L107V86-Q116 HydrophobicContact CG1-CB 4.45Å; V86-Q116 HydrophobicContact CG2-CB 4.21Å; L107-Q116 HydrophobicContact CB-CB 4.49Å; L107-Q116 PolarHBondContact N-O 2.95Å; L107-Q116 PolarHBondContact O-N 2.87Å
117K98Very high97.1Very high111 Ų11164.6 Ų64.648%0.48334%0.34SS..EExtended strand (participates in β ladder)trans-92137.5173.3-174.1-178-179.2172.80110.2D104 L105 Y106D104-K117 WeakPolarHBondContact OD1-CE 3.18Å; D104-K117 IonicContact OD1-NZ 2.62Å; D104-K117 PolarHBondContact OD1-NZ 2.9Å; D104-K117 VanDerWaalsContact OD2-CE 3.27Å; D104-K117 WeakPolarHBondContact OD2-CE 3.4Å; D104-K117 IonicContact OD2-NZ 3.6Å; D104-K117 PolarHBondContact OD2-NZ 2.8Å; L105-K117 CarbonylContact O-C 3.44Å; L105-K117 WeakPolarHBondContact O-CA 3.49Å; Y106-K117 HydrophobicContact CD1-CB 4.08Å; Y106-K117 HydrophobicContact CD1-CG 4.19Å; Y106-K117 HydrophobicContact CE1-CB 3.92Å; Y106-K117 HydrophobicContact CE1-CD 3.81Å; Y106-K117 HydrophobicContact CE1-CG 3.76Å
118M97.7Very high97Very high39 Ų3970.2 Ų70.219%0.19236%0.364CS..EExtended strand (participates in β ladder)trans-154.6-169.2168.866.6-166.4-47.600110.3T88 L105 L107 S122 L123T88-M118 HydrophobicContact CG2-SD 4.37Å; L105-M118 WeakPolarHBondContact CA-O 3.39Å; L105-M118 HydrophobicContact CB-CG 4.08Å; L105-M118 HydrophobicContact CD2-CG 3.8Å; L105-M118 HydrophobicContact CD2-SD 4.15Å; L105-M118 HydrophobicContact CG-CG 4.05Å; L105-M118 PolarHBondContact N-O 3.1Å; L105-M118 PolarHBondContact O-N 3.41Å; L107-M118 HydrophobicContact CD1-SD 3.76Å; L107-M118 HydrophobicContact CG-SD 4.45Å; M118-S122 WeakPolarHBondContact CE-OG 3.22Å; M118-L123 HydrophobicContact CE-CD1 4.21Å; M118-L123 HydrophobicContact CE-CD2 3.31Å; M118-L123 HydrophobicContact CE-CG 3.55Å; M118-L123 HydrophobicContact SD-CD1 3.96Å; M118-L123 HydrophobicContact SD-CD2 3.99Å; M118-L123 HydrophobicContact SD-CG 3.99Å
119T98Very high96.9Very high42 Ų4270.8 Ų70.826%0.25837%0.368SS..EExtended strand (participates in β ladder)trans-119164173.972.70000111.4D102 S122D102-T119 WeakPolarHBondContact OD1-CB 3.47Å; D102-T119 VanDerWaalsContact OD2-CB 3.25Å; D102-T119 WeakPolarHBondContact OD2-CB 3.22Å; D102-T119 PolarHBondContact OD2-OG1 3Å; T119-S122 PolarHBondContact N-OG 2.81Å; T119-S122 PolarHBondContact O-N 3.03Å; T119-S122 PolarHBondContact O-OG 3.33Å; T119-S122 PolarHBondContact OG1-N 3.18Å
120I97.7Very high96.8Very high0 Ų073.5 Ų73.50%039%0.386CS..Hα-helixtrans-68.7-40.7176.1-53.1-57.2000110.1L97 I98 D102 M103 L105 S122 L123 L124L97-I120 HydrophobicContact CB-CD1 4.19Å; L97-I120 HydrophobicContact CB-CG1 4.18Å; L97-I120 HydrophobicContact CB-CG2 4.27Å; L97-I120 HydrophobicContact CD1-CD1 3.74Å; I98-I120 HydrophobicContact CB-CG2 3.97Å; I98-I120 HydrophobicContact CD1-CB 4.11Å; I98-I120 HydrophobicContact CD1-CG2 4.01Å; I98-I120 HydrophobicContact CG1-CG2 4.49Å; D102-I120 PolarHBondContact OD1-N 3.25Å; M103-I120 HydrophobicContact CG-CG1 3.93Å; L105-I120 HydrophobicContact CB-CD1 3.93Å; L105-I120 HydrophobicContact CD1-CD1 4.34Å; L105-I120 HydrophobicContact CD2-CD1 3.89Å; L105-I120 HydrophobicContact CG-CD1 4.27Å; I120-S122 PolarHBondContact O-N 3.3Å; I120-L123 WeakPolarHBondContact O-CA 3.43Å; I120-L123 WeakPolarHBondContact O-CB 3.43Å; I120-L123 PolarHBondContact O-N 2.94Å; I120-L124 PolarHBondContact O-N 3.15Å
121E97.3Very high96.6Very high110 Ų11077.6 Ų77.651%0.51440%0.398SS..Hα-helixtrans-57.3-38.4177.1-176.5173.1-139.600111.9D102 L123 L124 P125D102-E121 HydrophobicContact CB-CB 4.46Å; D102-E121 PolarHBondContact OD1-N 3.01Å; E121-L123 PolarHBondContact O-N 2.99Å; E121-L124 CarbonylContact O-C 3.54Å; E121-L124 PolarHBondContact O-N 2.54Å; E121-P125 WeakPolarHBondContact O-CA 3.28Å
122S97.8Very high96.5Very high69 Ų6977.3 Ų77.348%0.48340%0.397SS..Hα-helixtrans-63.1-24.1176.875.70000113.7M118 T119 I120M118-S122 WeakPolarHBondContact CE-OG 3.22Å; T119-S122 PolarHBondContact N-OG 2.81Å; T119-S122 PolarHBondContact O-N 3.03Å; T119-S122 PolarHBondContact O-OG 3.33Å; T119-S122 PolarHBondContact OG1-N 3.18Å; I120-S122 PolarHBondContact O-N 3.3Å
123L97.8Very high96.4Very high25 Ų2582.4 Ų82.413%0.13142%0.419CS..Hα-helixtrans-95.6-20.3176.8-69.7-179.1000113.6T88 R94 L105 M118 I120 E121T88-L123 HydrophobicContact CG2-CD1 4.36Å; T88-L123 HydrophobicContact CG2-CD2 3.99Å; R94-L123 HydrophobicContact CG-CB 4.29Å; R94-L123 PolarHBondContact NH1-O 3.25Å; L105-L123 HydrophobicContact CD2-CD1 3.44Å; L105-L123 VanDerWaalsContact CD2-CD1 3.44Å; M118-L123 HydrophobicContact CE-CD1 4.21Å; M118-L123 HydrophobicContact CE-CD2 3.31Å; M118-L123 HydrophobicContact CE-CG 3.55Å; M118-L123 HydrophobicContact SD-CD1 3.96Å; M118-L123 HydrophobicContact SD-CD2 3.99Å; M118-L123 HydrophobicContact SD-CG 3.99Å; I120-L123 WeakPolarHBondContact O-CA 3.43Å; I120-L123 WeakPolarHBondContact O-CB 3.43Å; I120-L123 PolarHBondContact O-N 2.94Å; E121-L123 PolarHBondContact O-N 2.99Å
124L97.7Very high96Very high43 Ų4388.2 Ų88.223%0.22544%0.443CS..SBendtrans-137.968.5-179.7-169.766.1000109.2R94 Q95 I98 I120 E121 A127R94-L124 HydrophobicContact CB-CB 4.07Å; R94-L124 HydrophobicContact CB-CD2 3.95Å; R94-L124 HydrophobicContact CB-CG 4.49Å; Q95-L124 HydrophobicContact CB-CD2 4.38Å; I98-L124 HydrophobicContact CG2-CD2 4.2Å; I120-L124 PolarHBondContact O-N 3.15Å; E121-L124 CarbonylContact O-C 3.54Å; E121-L124 PolarHBondContact O-N 2.54Å; L124-A127 HydrophobicContact CD2-CB 3.76Å; L124-A127 HydrophobicContact CG-CB 3.83Å; L124-A127 WeakPolarHBondContact O-CB 3.48Å; L124-A127 PolarHBondContact O-N 3.06Å
125P96.9Very high96Very high92 Ų9288.7 Ų88.760%0.59744%0.441SS*.THydrogen-bonded Turntrans-64.3141.7-179.326.9-34.7000109.7E121 A127E121-P125 WeakPolarHBondContact O-CA 3.28Å; P125-A127 PolarHBondContact O-N 3Å
126R95.4Very high96Very high243 Ų24389.6 Ų89.692%0.91744%0.442SS*.THydrogen-bonded Turntrans55.942.1-177.8-52.5172.561.9177.3-0111.9
127A96.7Very high95.9Very high17 Ų1789.2 Ų89.214%0.1444%0.441CS..  trans-55.2145.9177.300000111.7I98 L124 P125 T129I98-A127 HydrophobicContact CB-CB 4.43Å; I98-A127 HydrophobicContact CG1-CB 3.85Å; I98-A127 HydrophobicContact CG2-CB 3.91Å; L124-A127 HydrophobicContact CD2-CB 3.76Å; L124-A127 HydrophobicContact CG-CB 3.83Å; L124-A127 WeakPolarHBondContact O-CB 3.48Å; L124-A127 PolarHBondContact O-N 3.06Å; P125-A127 PolarHBondContact O-N 3Å; A127-T129 HydrophobicContact CB-CG2 4.25Å; A127-T129 PolarHBondContact O-N 3.42Å
128F97.1Very high95.8Very high117 Ų11787.9 Ų87.951%0.51344%0.438SS..  trans-72.3123.9166.9-174.4-95.8000108.8Q95 D132 L133Q95-F128 PolarHBondContact NE2-O 2.93Å; F128-D132 HydrophobicContact CD2-CB 3.64Å; F128-D132 HydrophobicContact CE2-CB 3.54Å; F128-D132 HydrophobicContact CG-CB 4.42Å; F128-D132 HydrophobicContact CZ-CB 4.26Å; F128-L133 HydrophobicContact CE1-CD2 4.15Å; F128-L133 HydrophobicContact CZ-CD2 3.72Å; F128-L133 HydrophobicContact CZ-CG 4.23Å
129T95.7Very high95.6Very high14 Ų1490.9 Ų90.99%0.08645%0.454CS..  trans-133.2172.8-173.762.30000110.4I98 A127 R131 D132I98-T129 HydrophobicContact CG1-CG2 4.41Å; A127-T129 HydrophobicContact CB-CG2 4.25Å; A127-T129 PolarHBondContact O-N 3.42Å; T129-R131 PolarHBondContact O-N 3.05Å; T129-D132 PolarHBondContact N-OD2 3.08Å; T129-D132 WeakPolarHBondContact O-CB 3.31Å; T129-D132 PolarHBondContact O-N 3.32Å; T129-D132 PolarHBondContact OG1-OD2 3.12Å
130P94.3Very high95.5Very high64 Ų6494.2 Ų94.242%0.41647%0.467SS..G310 helixtrans-54.7-21.2174-3037.2000114.7D132 L133P130-D132 PolarHBondContact O-N 3.04Å; P130-L133 PolarHBondContact O-N 3.09Å
131R93.6Very high95.3Very high201 Ų201100.9 Ų100.976%0.75850%0.5SS*.G310 helixtrans-68.1-21.9175.8-63.9-177.3-69.1-161-1.1113.6T129T129-R131 PolarHBondContact O-N 3.05Å
132D95Very high95.2Very high85 Ų85100.2 Ų100.246%0.45550%0.499SS..G310 helixtrans-91.10-176.5-55.6-84.4000112.8F128 T129 P130F128-D132 HydrophobicContact CD2-CB 3.64Å; F128-D132 HydrophobicContact CE2-CB 3.54Å; F128-D132 HydrophobicContact CG-CB 4.42Å; F128-D132 HydrophobicContact CZ-CB 4.26Å; T129-D132 PolarHBondContact N-OD2 3.08Å; T129-D132 WeakPolarHBondContact O-CB 3.31Å; T129-D132 PolarHBondContact O-N 3.32Å; T129-D132 PolarHBondContact OG1-OD2 3.12Å; P130-D132 PolarHBondContact O-N 3.04Å
133L93.6Very high95Very high125 Ų125102.8 Ų102.865%0.65450%0.5SS*.G310 helixtrans-87.6-4.8177.6-69.1174000113.9F128 P130F128-L133 HydrophobicContact CE1-CD2 4.15Å; F128-L133 HydrophobicContact CZ-CD2 3.72Å; F128-L133 HydrophobicContact CZ-CG 4.23Å; P130-L133 PolarHBondContact O-N 3.09Å
134N86Confident94.7Very high208 Ų208109.9 Ų109.9100%1.11253%0.534SS*.  trans-131.40177.7-61.2-52.5000110.8

Retrieved 134 of 134 residues in 75.1 ms (Link to these results)

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