A0A3Q0KGE8_SCHMA Loading...

Glutathione peroxidase

AlphaFold DB , UniProt , Accession A0A3Q0KGE8, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 114 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
1M89Confident93.4Very high45 Ų4571 Ų7122%0.22239%0.391CS..  0-64.30-169.8172.765.500112.4T3 R4 L5 L10 I12 P100 I103 E104 I107M1-T3 PolarHBondContact O-N 2.68Å; M1-R4 PolarHBondContact O-N 3.1Å; M1-R4 VanDerWaalsContact O-N 3.1Å; M1-L5 HydrophobicContact CG-CD1 3.82Å; M1-L5 PolarHBondContact O-N 2.68Å; M1-L10 HydrophobicContact CG-CD2 4.29Å; M1-I12 HydrophobicContact CE-CD1 4.21Å; M1-P100 HydrophobicContact CE-CB 4.41Å; M1-P100 VanDerWaalsContact SD-O 3.4Å; M1-I103 HydrophobicContact CE-CD1 4.38Å; M1-E104 HydrophobicContact SD-CB 4.25Å; M1-E104 HydrophobicContact SD-CG 4.43Å; M1-I107 HydrophobicContact CE-CD1 3.98Å; M1-I107 HydrophobicContact SD-CD1 3.76Å
2H90.1Very high93.8Very high25 Ų2568.8 Ų68.812%0.11638%0.378CS..Hα-helixtrans-46.2-60.3-175.3-179.5-114.2000114.5R4 L5 V6 I12H2-R4 PolarHBondContact O-N 3.08Å; H2-R4 VanDerWaalsContact O-N 3.08Å; H2-L5 PolarHBondContact O-N 3.18Å; H2-V6 WeakPolarHBondContact O-CB 3.43Å; H2-V6 PolarHBondContact O-N 2.73Å; H2-I12 HydrophobicContact CB-CD1 3.91Å
3T89.9Confident94.1Very high104 Ų10470.5 Ų70.564%0.63839%0.385SS*.Hα-helixtrans-57.2-29.8-176.6-46.70000113.5M1M1-T3 PolarHBondContact O-N 2.68Å
4R93.5Very high94.3Very high139 Ų13967.1 Ų67.153%0.52537%0.371SS..Hα-helixtrans-80.1-32.7178.1-179.6165.651.874.82.8112.9M1 H2 E104M1-R4 PolarHBondContact O-N 3.1Å; M1-R4 VanDerWaalsContact O-N 3.1Å; H2-R4 PolarHBondContact O-N 3.08Å; H2-R4 VanDerWaalsContact O-N 3.08Å; R4-E104 IonicContact CZ-OE1 2.71Å; R4-E104 IonicContact CZ-OE2 3.1Å; R4-E104 IonicContact NH1-OE1 2.71Å; R4-E104 PolarHBondContact NH1-OE1 2.89Å; R4-E104 IonicContact NH2-OE1 3.8Å; R4-E104 PolarHBondContact NH2-OE1 3.26Å; R4-E104 IonicContact NH2-OE2 2.68Å; R4-E104 PolarHBondContact NH2-OE2 3.36Å
5L95Very high94.6Very high1 Ų165.5 Ų65.51%0.00536%0.359CS..Hα-helixtrans-105-10.5-172-61.4-175.9000114M1 H2 G7 K8 G9 L10 E104 I107 M108 L111M1-L5 HydrophobicContact CG-CD1 3.82Å; M1-L5 PolarHBondContact O-N 2.68Å; H2-L5 PolarHBondContact O-N 3.18Å; L5-G7 VanDerWaalsContact C-N 3.29Å; L5-G7 PolarHBondContact O-N 2.95Å; L5-K8 HydrophobicContact CD2-CD 4.17Å; L5-K8 WeakPolarHBondContact O-CA 3.44Å; L5-K8 WeakPolarHBondContact O-CB 3.15Å; L5-K8 PolarHBondContact O-N 3.23Å; L5-G9 PolarHBondContact O-N 3.01Å; L5-L10 HydrophobicContact CB-CB 3.75Å; L5-L10 HydrophobicContact CB-CD2 3.75Å; L5-L10 HydrophobicContact CB-CG 4.41Å; L5-L10 HydrophobicContact CD1-CD2 4.07Å; L5-L10 PolarHBondContact O-N 2.84Å; L5-L10 VanDerWaalsContact O-N 3.11Å; L5-E104 HydrophobicContact CD1-CG 4.07Å; L5-I107 HydrophobicContact CD1-CG2 4.03Å; L5-M108 HydrophobicContact CD1-SD 4.17Å; L5-M108 HydrophobicContact CD2-SD 3.44Å; L5-M108 WeakPolarHBondContact CD2-SD 3.34Å; L5-M108 HydrophobicContact CG-SD 4.47Å; L5-L111 HydrophobicContact CB-CD1 4.42Å
6V94Very high94.8Very high62 Ų6261.9 Ų61.938%0.37634%0.34SS..G310 helixtrans-58.3-41177.767.30000111.9H2 K8 G9 L10H2-V6 WeakPolarHBondContact O-CB 3.43Å; H2-V6 PolarHBondContact O-N 2.73Å; V6-K8 PolarHBondContact O-N 3.34Å; V6-G9 PolarHBondContact O-N 3.11Å; V6-L10 WeakPolarHBondContact CA-O 3.44Å
7G93.5Very high95Very high79 Ų7958.8 Ų58.881%0.81432%0.324SS*.G310 helixtrans-67.6-16.4175.500000114.3L5L5-G7 VanDerWaalsContact C-N 3.29Å; L5-G7 PolarHBondContact O-N 2.95Å
8K94.5Very high95.2Very high110 Ų11059 Ų5948%0.47832%0.324SS..G310 helixtrans-91.6-5172.2-63.6-166.6174-143.50112.7L5 V6 R86 M108 L111L5-K8 HydrophobicContact CD2-CD 4.17Å; L5-K8 WeakPolarHBondContact O-CA 3.44Å; L5-K8 WeakPolarHBondContact O-CB 3.15Å; L5-K8 PolarHBondContact O-N 3.23Å; V6-K8 PolarHBondContact O-N 3.34Å; K8-R86 PolarHBondContact O-NH2 2.89Å; K8-M108 HydrophobicContact CD-CE 4.37Å; K8-L111 HydrophobicContact CB-CD1 3.99Å; K8-L111 WeakPolarHBondContact O-CD2 2.98Å
9G94.6Very high95.4Very high44 Ų4459.5 Ų59.545%0.45432%0.324SS..THydrogen-bonded Turntrans1055.617800000115.2L5 V6 R11L5-G9 PolarHBondContact O-N 3.01Å; V6-G9 PolarHBondContact O-N 3.11Å; G9-R11 PolarHBondContact O-N 3.26Å
10L96.7Very high95.5Very high16 Ų1657.3 Ų57.38%0.08431%0.311CS..  trans-66.9132.1171.4178.764000110.1M1 L5 V6 I12 I107 L111M1-L10 HydrophobicContact CG-CD2 4.29Å; L5-L10 HydrophobicContact CB-CB 3.75Å; L5-L10 HydrophobicContact CB-CD2 3.75Å; L5-L10 HydrophobicContact CB-CG 4.41Å; L5-L10 HydrophobicContact CD1-CD2 4.07Å; L5-L10 PolarHBondContact O-N 2.84Å; L5-L10 VanDerWaalsContact O-N 3.11Å; V6-L10 WeakPolarHBondContact CA-O 3.44Å; L10-I12 HydrophobicContact CD2-CG1 4.37Å; L10-I12 HydrophobicContact CG-CG1 4.42Å; L10-I107 HydrophobicContact CD1-CD1 4.34Å; L10-I107 HydrophobicContact CD1-CG2 3.89Å; L10-I107 HydrophobicContact CD2-CD1 4.42Å; L10-I107 HydrophobicContact CD2-CG2 4.24Å; L10-I107 HydrophobicContact CG-CG2 4.45Å; L10-L111 HydrophobicContact CB-CD1 4.27Å
11R97.3Very high95.6Very high156 Ų15657.7 Ų57.759%0.58933%0.328SS*.  trans-121.3136166-62.3-65.9-72.1-89.20.5109.2G9 D44G9-R11 PolarHBondContact O-N 3.26Å; R11-D44 IonicContact CZ-OD2 2.68Å; R11-D44 IonicContact NE-OD2 3.82Å; R11-D44 PolarHBondContact NE-OD2 3.32Å; R11-D44 IonicContact NH2-OD1 2.57Å; R11-D44 IonicContact NH2-OD2 2.89Å; R11-D44 PolarHBondContact NH2-OD2 3.43Å
12I97.4Very high95.9Very high45 Ų4557.5 Ų57.523%0.23134%0.338CS..  trans-107.9127.9171.5-62.7-179.5000106.8M1 H2 L10 F43 D44M1-I12 HydrophobicContact CE-CD1 4.21Å; H2-I12 HydrophobicContact CB-CD1 3.91Å; L10-I12 HydrophobicContact CD2-CG1 4.37Å; L10-I12 HydrophobicContact CG-CG1 4.42Å; I12-F43 HydrophobicContact CB-CB 3.73Å; I12-F43 HydrophobicContact CB-CD1 4.35Å; I12-F43 HydrophobicContact CB-CD2 4.47Å; I12-F43 HydrophobicContact CB-CG 3.95Å; I12-F43 HydrophobicContact CD1-CD1 4.44Å; I12-F43 HydrophobicContact CG2-CB 4.1Å; I12-F43 HydrophobicContact CG2-CD1 4.14Å; I12-F43 HydrophobicContact CG2-CD2 3.89Å; I12-F43 HydrophobicContact CG2-CE2 4.35Å; I12-F43 HydrophobicContact CG2-CG 3.78Å; I12-F43 WeakPolarHBondContact O-CB 3.43Å; I12-D44 PolarHBondContact O-N 3.21Å
13L97.9Very high96.1Very high90 Ų9061.2 Ų61.247%0.47136%0.355SS..EExtended strand (participates in β ladder)trans-116.6122.4176.8-51-178.8000107.4F15 D44 F46L13-F15 HydrophobicContact CB-CE2 3.73Å; L13-F15 HydrophobicContact CB-CZ 4.13Å; L13-D44 HydrophobicContact CD2-CB 3.9Å; L13-F46 HydrophobicContact CB-CD2 4.29Å; L13-F46 HydrophobicContact CB-CE2 3.66Å; L13-F46 HydrophobicContact CB-CZ 4.49Å; L13-F46 HydrophobicContact CD1-CE2 4.42Å; L13-F46 HydrophobicContact CD1-CZ 4.48Å; L13-F46 HydrophobicContact CD2-CE2 3.68Å; L13-F46 HydrophobicContact CD2-CZ 3.94Å; L13-F46 HydrophobicContact CG-CE2 4.08Å
14A97.6Very high96.4Very high23 Ų2358.5 Ų58.519%0.1934%0.335CS..EExtended strand (participates in β ladder)trans-115.6128.9-176.400000110.9F43 D44 M45 F46A14-F43 HydrophobicContact CB-CD2 4.01Å; A14-F43 HydrophobicContact CB-CE2 3.65Å; A14-D44 PolarHBondContact N-O 3.39Å; A14-M45 HydrophobicContact CB-CE 4.42Å; A14-M45 HydrophobicContact CB-SD 3.35Å; A14-M45 WeakPolarHBondContact CB-SD 3.49Å; A14-F46 PolarHBondContact O-N 3.25Å
15F98.1Very high96.6Very high43 Ų4355.4 Ų55.419%0.18933%0.333CS..  trans-119.2101.4-174.6-62.8-85.8000109.5L13 F46 I49 L59 Y60L13-F15 HydrophobicContact CB-CE2 3.73Å; L13-F15 HydrophobicContact CB-CZ 4.13Å; F15-F46 HydrophobicContact CD1-CB 3.63Å; F15-F46 HydrophobicContact CD1-CD2 4.23Å; F15-F46 AromaticContact CD1-CG 3.97Å; F15-F46 HydrophobicContact CD1-CG 3.97Å; F15-F46 HydrophobicContact CE1-CB 3.7Å; F15-F46 AromaticContact CE1-CD1 3.99Å; F15-F46 HydrophobicContact CE1-CD1 3.99Å; F15-F46 AromaticContact CE1-CD2 3.76Å; F15-F46 HydrophobicContact CE1-CD2 3.76Å; F15-F46 HydrophobicContact CE1-CE2 4.43Å; F15-F46 AromaticContact CE1-CG 3.52Å; F15-F46 HydrophobicContact CE1-CG 3.52Å; F15-F46 HydrophobicContact CE2-CD2 4.43Å; F15-F46 HydrophobicContact CG-CB 4.5Å; F15-F46 AromaticContact CZ-CD2 3.86Å; F15-F46 HydrophobicContact CZ-CD2 3.86Å; F15-F46 HydrophobicContact CZ-CE2 4.17Å; F15-F46 HydrophobicContact CZ-CG 4.08Å; F15-I49 HydrophobicContact CB-CD1 3.78Å; F15-I49 HydrophobicContact CB-CG1 3.98Å; F15-I49 HydrophobicContact CD1-CD1 3.7Å; F15-I49 HydrophobicContact CD1-CG1 4.4Å; F15-I49 HydrophobicContact CG-CD1 3.91Å; F15-L59 HydrophobicContact CE1-CD2 3.8Å; F15-L59 HydrophobicContact CE2-CD2 3.86Å; F15-L59 HydrophobicContact CZ-CD2 3.36Å; F15-Y60 HydrophobicContact CB-CE2 4.05Å; F15-Y60 AromaticContact CD2-CE2 3.98Å; F15-Y60 HydrophobicContact CD2-CE2 3.98Å; F15-Y60 HydrophobicContact CG-CE2 4.02Å
16P98.2Very high96.6Very high8 Ų861.7 Ų61.75%0.05236%0.357CS..  trans-55.3142174.4-24.734.3000111.5E24 I31 M45 F46 K48 I49P16-E24 HydrophobicContact CB-CG 4.03Å; P16-I31 HydrophobicContact CB-CD1 4.1Å; P16-I31 HydrophobicContact CB-CG2 4.48Å; P16-I31 HydrophobicContact CG-CG2 4.15Å; P16-M45 HydrophobicContact CG-CE 3.77Å; P16-F46 VanDerWaalsContact CD-O 3.27Å; P16-F46 WeakPolarHBondContact CD-O 3.47Å; P16-K48 HydrophobicContact CB-CB 4.23Å; P16-K48 HydrophobicContact CB-CG 4.33Å; P16-K48 VanDerWaalsContact O-CA 3.29Å; P16-K48 WeakPolarHBondContact O-CA 3.43Å; P16-K48 WeakPolarHBondContact O-CG 3.42Å; P16-I49 PolarHBondContact O-N 2.97Å
17C98.3Very high96.7Very high10 Ų1061.4 Ų61.47%0.06836%0.361CS..  trans-151.2130.2-179.6-173.30000110.7F20 E24 I49 V51C17-F20 HydrophobicContact CB-CE2 4.38Å; C17-E24 WeakPolarHBondContact O-CB 3.46Å; C17-I49 PolarHBondContact SG-O 3.24Å; C17-V51 HydrophobicContact CB-CG1 4.29Å
18N98.1Very high96.8Very high62 Ų6262.2 Ų62.233%0.33234%0.344SS..  trans-99.914.1-178.1-158.529.7000114.1F20 G22 Q23 E24 K48N18-F20 VanDerWaalsContact C-N 3.26Å; N18-F20 PolarHBondContact O-N 3.38Å; N18-G22 WeakPolarHBondContact OD1-CA 3.45Å; N18-G22 PolarHBondContact OD1-O 3.36Å; N18-Q23 PolarHBondContact OD1-N 3.17Å; N18-E24 HydrophobicContact CB-CB 4.31Å; N18-E24 WeakPolarHBondContact CB-O 3.49Å; N18-E24 VanDerWaalsContact CG-C 3.44Å; N18-E24 WeakPolarHBondContact OD1-CA 3.31Å; N18-E24 PolarHBondContact OD1-N 3.44Å; N18-E24 PolarHBondContact OD1-O 3.22Å; N18-K48 HydrophobicContact CB-CD 4.29Å
19Q98.4Very high96.9Very high69 Ų6960.7 Ų60.732%0.32235%0.352SS..THydrogen-bonded Turntrans-77.7-8.6-176.5-68.3-175.4-62.700113.9K50 N52Q19-K50 HydrophobicContact CG-CG 4.27Å; Q19-N52 PolarHBondContact NE2-O 3.08Å
20F98.1Very high97Very high15 Ų1563.7 Ų63.77%0.06635%0.354CS..THydrogen-bonded Turntrans-116.797.4-171.6-51.6-73000110.3C17 N18 G22 Q23 V51 I75 W77 N78C17-F20 HydrophobicContact CB-CE2 4.38Å; N18-F20 VanDerWaalsContact C-N 3.26Å; N18-F20 PolarHBondContact O-N 3.38Å; F20-G22 PolarHBondContact O-N 3.08Å; F20-G22 VanDerWaalsContact O-N 3.11Å; F20-Q23 WeakPolarHBondContact O-CG 3.33Å; F20-Q23 PolarHBondContact O-N 3.49Å; F20-V51 HydrophobicContact CE2-CG2 3.62Å; F20-V51 HydrophobicContact CZ-CG2 3.47Å; F20-V51 VanDerWaalsContact CZ-CG2 3.47Å; F20-I75 HydrophobicContact CE1-CB 4.49Å; F20-I75 HydrophobicContact CE1-CG2 4.14Å; F20-I75 WeakPolarHBondContact CE1-O 3.34Å; F20-I75 HydrophobicContact CE2-CG2 4.14Å; F20-I75 HydrophobicContact CZ-CB 3.86Å; F20-I75 HydrophobicContact CZ-CG2 3.47Å; F20-I75 VanDerWaalsContact CZ-CG2 3.47Å; F20-W77 HydrophobicContact CB-CD2 4.18Å; F20-W77 HydrophobicContact CB-CE3 4.02Å; F20-W77 HydrophobicContact CB-CH2 4.37Å; F20-W77 HydrophobicContact CB-CZ3 4.12Å; F20-W77 HydrophobicContact CD1-CE3 4.11Å; F20-W77 HydrophobicContact CG-CE3 4.47Å; F20-N78 WeakPolarHBondContact CB-OD1 3.45Å; F20-N78 WeakPolarHBondContact CD2-OD1 3.29Å
21G96.8Very high96.9Very high65 Ų6563.1 Ų63.167%0.6735%0.351SS*.THydrogen-bonded Turntrans6316.4177.600000115.1Q23G21-Q23 PolarHBondContact O-N 2.85Å
22G95.7Very high96.8Very high41 Ų4161.5 Ų61.542%0.42335%0.348SS..THydrogen-bonded Turntrans63.227.1-17700000113.7N18 F20 E24 P25N18-G22 WeakPolarHBondContact OD1-CA 3.45Å; N18-G22 PolarHBondContact OD1-O 3.36Å; F20-G22 PolarHBondContact O-N 3.08Å; F20-G22 VanDerWaalsContact O-N 3.11Å; G22-E24 PolarHBondContact O-N 3.24Å; G22-P25 WeakPolarHBondContact O-CD 3.1Å
23Q95.7Very high96.7Very high104 Ų10465.3 Ų65.349%0.48636%0.363SS..  trans-79.20.7-172.1-67.9-171.2-20.900114.8N18 F20 G21 W26 N78N18-Q23 PolarHBondContact OD1-N 3.17Å; F20-Q23 WeakPolarHBondContact O-CG 3.33Å; F20-Q23 PolarHBondContact O-N 3.49Å; G21-Q23 PolarHBondContact O-N 2.85Å; Q23-W26 WeakPolarHBondContact O-CZ3 3.45Å; Q23-N78 PolarHBondContact OE1-ND2 2.97Å
24E95.5Very high96.6Very high46 Ų4665.9 Ų65.922%0.21536%0.362CS..  trans-136.358.5178.5-162.276-81.400110.7P16 C17 N18 G22 W26 I31 K48P16-E24 HydrophobicContact CB-CG 4.03Å; C17-E24 WeakPolarHBondContact O-CB 3.46Å; N18-E24 HydrophobicContact CB-CB 4.31Å; N18-E24 WeakPolarHBondContact CB-O 3.49Å; N18-E24 VanDerWaalsContact CG-C 3.44Å; N18-E24 WeakPolarHBondContact OD1-CA 3.31Å; N18-E24 PolarHBondContact OD1-N 3.44Å; N18-E24 PolarHBondContact OD1-O 3.22Å; G22-E24 PolarHBondContact O-N 3.24Å; E24-W26 VanDerWaalsContact C-N 3.34Å; E24-W26 PolarHBondContact O-N 2.99Å; E24-I31 HydrophobicContact CG-CD1 3.56Å; E24-I31 HydrophobicContact CG-CG1 4.28Å; E24-K48 WeakPolarHBondContact O-CE 2.91Å; E24-K48 PolarHBondContact O-NZ 2.86Å
25P96.4Very high96.5Very high75 Ų7565.9 Ų65.949%0.48736%0.359SS..  trans-78-17.9-172.932.7-36.2000113.6G22G22-P25 WeakPolarHBondContact O-CD 3.1Å
26W96.6Very high96.3Very high133 Ų13366.8 Ų66.850%0.50437%0.369SS..SBendtrans-74.5164-168.9-54.1-75.6000114.5Q23 E24 E30 I31 K48Q23-W26 WeakPolarHBondContact O-CZ3 3.45Å; E24-W26 VanDerWaalsContact C-N 3.34Å; E24-W26 PolarHBondContact O-N 2.99Å; W26-E30 HydrophobicContact CB-CB 4.1Å; W26-I31 HydrophobicContact CB-CG1 4.02Å; W26-I31 WeakPolarHBondContact O-CD1 3.49Å; W26-K48 PolarHBondContact O-NZ 3.44Å
27A96.1Very high96.2Very high56 Ų5673.2 Ų73.246%0.46340%0.398SS..  trans-67.2151.8172.900000111.1A29 E30 I31A27-A29 VanDerWaalsContact C-N 3.26Å; A27-A29 PolarHBondContact O-N 3.13Å; A27-E30 HydrophobicContact CB-CG 4.23Å; A27-E30 WeakPolarHBondContact CB-OE2 3.4Å; A27-E30 PolarHBondContact N-OE2 2.88Å; A27-E30 WeakPolarHBondContact O-CA 3.39Å; A27-E30 WeakPolarHBondContact O-CB 3.35Å; A27-E30 PolarHBondContact O-N 3.32Å; A27-I31 WeakPolarHBondContact O-CG1 3.19Å; A27-I31 PolarHBondContact O-N 2.95Å
28E96Very high96.1Very high96 Ų9678.6 Ų78.645%0.44942%0.42SS..Hα-helixtrans-56.8-38.6-175.2-61.1177.5166.200113.3E30 I31 K32 S47 K48E28-E30 VanDerWaalsContact C-N 3.33Å; E28-E30 PolarHBondContact O-N 3.24Å; E28-I31 PolarHBondContact O-N 3.48Å; E28-K32 WeakPolarHBondContact O-CB 2.85Å; E28-K32 PolarHBondContact O-N 3.22Å; E28-S47 WeakPolarHBondContact OE1-CA 3.26Å; E28-S47 WeakPolarHBondContact OE1-CB 3.3Å; E28-K48 HydrophobicContact CG-CB 4.16Å; E28-K48 PolarHBondContact OE1-N 3.3Å
29A95.5Very high95.9Very high78 Ų7882.6 Ų82.665%0.64543%0.432SS*.Hα-helixtrans-63.4-38.4175.900000112.3A27 K33A27-A29 VanDerWaalsContact C-N 3.26Å; A27-A29 PolarHBondContact O-N 3.13Å; A29-K33 VanDerWaalsContact O-CB 3.26Å; A29-K33 WeakPolarHBondContact O-CB 3.41Å; A29-K33 PolarHBondContact O-N 3.44Å
30E96.4Very high95.7Very high107 Ų10781.6 Ų81.650%0.544%0.44SS..Hα-helixtrans-69.6-42.8177.7-60177.1122.200111W26 A27 E28 K33 F34W26-E30 HydrophobicContact CB-CB 4.1Å; A27-E30 HydrophobicContact CB-CG 4.23Å; A27-E30 WeakPolarHBondContact CB-OE2 3.4Å; A27-E30 PolarHBondContact N-OE2 2.88Å; A27-E30 WeakPolarHBondContact O-CA 3.39Å; A27-E30 WeakPolarHBondContact O-CB 3.35Å; A27-E30 PolarHBondContact O-N 3.32Å; E28-E30 VanDerWaalsContact C-N 3.33Å; E28-E30 PolarHBondContact O-N 3.24Å; E30-K33 PolarHBondContact O-N 2.89Å; E30-F34 VanDerWaalsContact O-CB 3.27Å; E30-F34 WeakPolarHBondContact O-CB 3.29Å; E30-F34 PolarHBondContact O-N 2.96Å
31I96Very high95.5Very high4 Ų482.1 Ų82.12%0.02144%0.444CS..Hα-helixtrans-58.6-52.5175.8-62.1165.6000109.5P16 E24 W26 A27 E28 K33 F34 V35 M45P16-I31 HydrophobicContact CB-CD1 4.1Å; P16-I31 HydrophobicContact CB-CG2 4.48Å; P16-I31 HydrophobicContact CG-CG2 4.15Å; E24-I31 HydrophobicContact CG-CD1 3.56Å; E24-I31 HydrophobicContact CG-CG1 4.28Å; W26-I31 HydrophobicContact CB-CG1 4.02Å; W26-I31 WeakPolarHBondContact O-CD1 3.49Å; A27-I31 WeakPolarHBondContact O-CG1 3.19Å; A27-I31 PolarHBondContact O-N 2.95Å; E28-I31 PolarHBondContact O-N 3.48Å; I31-K33 PolarHBondContact O-N 3.5Å; I31-F34 PolarHBondContact O-N 2.97Å; I31-V35 WeakPolarHBondContact O-CG2 3.4Å; I31-V35 PolarHBondContact O-N 2.68Å; I31-M45 HydrophobicContact CG2-CE 4.08Å
32K94.7Very high95.2Very high122 Ų12285.6 Ų85.653%0.5344%0.443SS..Hα-helixtrans-59.8-46.4-179.2-173.8175-177.8175.10111.4E28 V35 T36E28-K32 WeakPolarHBondContact O-CB 2.85Å; E28-K32 PolarHBondContact O-N 3.22Å; K32-V35 WeakPolarHBondContact O-CG2 3.28Å; K32-T36 VanDerWaalsContact O-CB 3.29Å; K32-T36 WeakPolarHBondContact O-CB 3.47Å; K32-T36 PolarHBondContact O-N 3.04Å; K32-T36 PolarHBondContact O-OG1 2.85Å
33K95.3Very high95.2Very high125 Ų12586.4 Ų86.454%0.54344%0.435SS..Hα-helixtrans-57.9-52.5176.6-176.6-179.8179.2-175.30110.8A29 E30 I31 V35 T36 E37A29-K33 VanDerWaalsContact O-CB 3.26Å; A29-K33 WeakPolarHBondContact O-CB 3.41Å; A29-K33 PolarHBondContact O-N 3.44Å; E30-K33 PolarHBondContact O-N 2.89Å; I31-K33 PolarHBondContact O-N 3.5Å; K33-V35 PolarHBondContact O-N 3.42Å; K33-T36 PolarHBondContact O-N 3.3Å; K33-E37 VanDerWaalsContact CE-CD 3.42Å; K33-E37 WeakPolarHBondContact CE-OE1 3.33Å; K33-E37 WeakPolarHBondContact CE-OE2 3.48Å; K33-E37 HydrophobicContact CG-CG 4.25Å; K33-E37 WeakPolarHBondContact CG-OE1 3.23Å; K33-E37 IonicContact NZ-OE1 2.7Å; K33-E37 WeakPolarHBondContact O-CB 3.43Å; K33-E37 WeakPolarHBondContact O-CG 3.46Å; K33-E37 PolarHBondContact O-N 2.71Å
34F95.9Very high95.2Very high102 Ų10284.2 Ų84.245%0.44743%0.427SS..Hα-helixtrans-57-50.5-179174.5-101.5000112.5E30 I31 T36 K38 Y39E30-F34 VanDerWaalsContact O-CB 3.27Å; E30-F34 WeakPolarHBondContact O-CB 3.29Å; E30-F34 PolarHBondContact O-N 2.96Å; I31-F34 PolarHBondContact O-N 2.97Å; F34-T36 VanDerWaalsContact C-N 3.31Å; F34-T36 PolarHBondContact O-N 3.15Å; F34-K38 HydrophobicContact CD2-CD 4.44Å; F34-K38 HydrophobicContact CE1-CD 4.07Å; F34-K38 HydrophobicContact CE2-CD 3.56Å; F34-K38 HydrophobicContact CZ-CD 3.35Å; F34-K38 WeakPolarHBondContact O-CB 3.27Å; F34-K38 PolarHBondContact O-N 3.32Å; F34-Y39 AromaticContact CE1-CE2 3.94Å; F34-Y39 HydrophobicContact CE1-CE2 3.94Å; F34-Y39 HydrophobicContact CZ-CE2 4.46Å
35V94.9Very high95.2Very high22 Ų2284.1 Ų84.113%0.13343%0.427CS..Hα-helixtrans-69-32.1-177.3-59.40000112.5I31 K32 K33 Y39 G40 V41 M45I31-V35 WeakPolarHBondContact O-CG2 3.4Å; I31-V35 PolarHBondContact O-N 2.68Å; K32-V35 WeakPolarHBondContact O-CG2 3.28Å; K33-V35 PolarHBondContact O-N 3.42Å; V35-Y39 HydrophobicContact CB-CD2 4.46Å; V35-Y39 WeakPolarHBondContact O-CB 3.42Å; V35-Y39 PolarHBondContact O-N 3.42Å; V35-Y39 VanDerWaalsContact O-N 3.08Å; V35-G40 PolarHBondContact O-N 3.3Å; V35-V41 HydrophobicContact CB-CB 4.43Å; V35-V41 HydrophobicContact CB-CG2 3.98Å; V35-V41 HydrophobicContact CG2-CB 4.21Å; V35-V41 HydrophobicContact CG2-CG1 4.48Å; V35-V41 HydrophobicContact CG2-CG2 4.24Å; V35-V41 PolarHBondContact O-N 3.12Å; V35-M45 HydrophobicContact CG2-CE 4.16Å; V35-M45 HydrophobicContact CG2-CG 4.21Å; V35-M45 HydrophobicContact CG2-SD 4.26Å
36T94.1Very high95.2Very high63 Ų6384.9 Ų84.939%0.38742%0.423SS..Hα-helixtrans-71.1-50.3177.7-53.90000110.4K32 K33 F34 G40K32-T36 VanDerWaalsContact O-CB 3.29Å; K32-T36 WeakPolarHBondContact O-CB 3.47Å; K32-T36 PolarHBondContact O-N 3.04Å; K32-T36 PolarHBondContact O-OG1 2.85Å; K33-T36 PolarHBondContact O-N 3.3Å; F34-T36 VanDerWaalsContact C-N 3.31Å; F34-T36 PolarHBondContact O-N 3.15Å; T36-G40 WeakPolarHBondContact O-CA 3.08Å; T36-G40 PolarHBondContact O-N 3.33Å
37E96.4Very high95.2Very high143 Ų14381.5 Ų81.567%0.66842%0.419SS*.Hα-helixtrans-68.5-41-178.4-70.7179.4173.300112.1K33K33-E37 VanDerWaalsContact CE-CD 3.42Å; K33-E37 WeakPolarHBondContact CE-OE1 3.33Å; K33-E37 WeakPolarHBondContact CE-OE2 3.48Å; K33-E37 HydrophobicContact CG-CG 4.25Å; K33-E37 WeakPolarHBondContact CG-OE1 3.23Å; K33-E37 IonicContact NZ-OE1 2.7Å; K33-E37 WeakPolarHBondContact O-CB 3.43Å; K33-E37 WeakPolarHBondContact O-CG 3.46Å; K33-E37 PolarHBondContact O-N 2.71Å
38K96.1Very high95.3Very high122 Ų12281.6 Ų81.653%0.5341%0.409SS..Hα-helixtrans-81.2-39.8-174.8-172.5172.6178.9-177.30113.6F34F34-K38 HydrophobicContact CD2-CD 4.44Å; F34-K38 HydrophobicContact CE1-CD 4.07Å; F34-K38 HydrophobicContact CE2-CD 3.56Å; F34-K38 HydrophobicContact CZ-CD 3.35Å; F34-K38 WeakPolarHBondContact O-CB 3.27Å; F34-K38 PolarHBondContact O-N 3.32Å
39Y94Very high95.4Very high146 Ų14678 Ų7857%0.57339%0.393SS*.Hα-helixtrans-119-1.1-170.4-54.3-65.8000113.6F34 V35 V41F34-Y39 AromaticContact CE1-CE2 3.94Å; F34-Y39 HydrophobicContact CE1-CE2 3.94Å; F34-Y39 HydrophobicContact CZ-CE2 4.46Å; V35-Y39 HydrophobicContact CB-CD2 4.46Å; V35-Y39 WeakPolarHBondContact O-CB 3.42Å; V35-Y39 PolarHBondContact O-N 3.42Å; V35-Y39 VanDerWaalsContact O-N 3.08Å; Y39-V41 PolarHBondContact O-N 3.27Å
40G93.6Very high95.6Very high49 Ų4979.1 Ų79.151%0.50538%0.383SS..  trans61.135.9-177.900000112.2V35 T36 Q42V35-G40 PolarHBondContact O-N 3.3Å; T36-G40 WeakPolarHBondContact O-CA 3.08Å; T36-G40 PolarHBondContact O-N 3.33Å; G40-Q42 WeakPolarHBondContact O-CG 3.35Å; G40-Q42 PolarHBondContact O-N 3.07Å
41V93.5Very high95.7Very high25 Ų2574.1 Ų74.115%0.15236%0.36CS..  trans-59123.9178.9168.10000109.8V35 Y39 F43 M45V35-V41 HydrophobicContact CB-CB 4.43Å; V35-V41 HydrophobicContact CB-CG2 3.98Å; V35-V41 HydrophobicContact CG2-CB 4.21Å; V35-V41 HydrophobicContact CG2-CG1 4.48Å; V35-V41 HydrophobicContact CG2-CG2 4.24Å; V35-V41 PolarHBondContact O-N 3.12Å; Y39-V41 PolarHBondContact O-N 3.27Å; V41-F43 HydrophobicContact CB-CE1 4.42Å; V41-F43 HydrophobicContact CB-CZ 4.26Å; V41-F43 HydrophobicContact CG1-CD1 3.97Å; V41-F43 HydrophobicContact CG1-CD2 3.58Å; V41-F43 HydrophobicContact CG1-CE1 3.81Å; V41-F43 HydrophobicContact CG1-CE2 3.39Å; V41-F43 HydrophobicContact CG1-CG 3.86Å; V41-F43 HydrophobicContact CG1-CZ 3.51Å; V41-F43 HydrophobicContact CG2-CE1 4.02Å; V41-F43 HydrophobicContact CG2-CE2 4.36Å; V41-F43 HydrophobicContact CG2-CZ 3.72Å; V41-M45 HydrophobicContact CG1-CG 4.13Å
42Q91.7Very high95.8Very high138 Ų13875 Ų7565%0.64537%0.365SS*.  trans-114.8-2.7177.2-60.3-169.5-44.100113.2G40G40-Q42 WeakPolarHBondContact O-CG 3.35Å; G40-Q42 PolarHBondContact O-N 3.07Å
43F95.2Very high95.9Very high59 Ų5971.3 Ų71.326%0.25936%0.362SS..SBendtrans-87.6166.5176.954.2-107.8000111.2I12 A14 V41 M45I12-F43 HydrophobicContact CB-CB 3.73Å; I12-F43 HydrophobicContact CB-CD1 4.35Å; I12-F43 HydrophobicContact CB-CD2 4.47Å; I12-F43 HydrophobicContact CB-CG 3.95Å; I12-F43 HydrophobicContact CD1-CD1 4.44Å; I12-F43 HydrophobicContact CG2-CB 4.1Å; I12-F43 HydrophobicContact CG2-CD1 4.14Å; I12-F43 HydrophobicContact CG2-CD2 3.89Å; I12-F43 HydrophobicContact CG2-CE2 4.35Å; I12-F43 HydrophobicContact CG2-CG 3.78Å; I12-F43 WeakPolarHBondContact O-CB 3.43Å; A14-F43 HydrophobicContact CB-CD2 4.01Å; A14-F43 HydrophobicContact CB-CE2 3.65Å; V41-F43 HydrophobicContact CB-CE1 4.42Å; V41-F43 HydrophobicContact CB-CZ 4.26Å; V41-F43 HydrophobicContact CG1-CD1 3.97Å; V41-F43 HydrophobicContact CG1-CD2 3.58Å; V41-F43 HydrophobicContact CG1-CE1 3.81Å; V41-F43 HydrophobicContact CG1-CE2 3.39Å; V41-F43 HydrophobicContact CG1-CG 3.86Å; V41-F43 HydrophobicContact CG1-CZ 3.51Å; V41-F43 HydrophobicContact CG2-CE1 4.02Å; V41-F43 HydrophobicContact CG2-CE2 4.36Å; V41-F43 HydrophobicContact CG2-CZ 3.72Å; F43-M45 HydrophobicContact CD2-SD 4.45Å; F43-M45 HydrophobicContact CE2-SD 3.86Å; F43-M45 PolarHBondContact O-N 2.98Å
44D95.3Very high96Very high58 Ų5870.9 Ų70.931%0.3138%0.375SS..EExtended strand (participates in β ladder)trans-72.5119.9-172-60.4-51.6000110.9R11 I12 L13 A14 F46R11-D44 IonicContact CZ-OD2 2.68Å; R11-D44 IonicContact NE-OD2 3.82Å; R11-D44 PolarHBondContact NE-OD2 3.32Å; R11-D44 IonicContact NH2-OD1 2.57Å; R11-D44 IonicContact NH2-OD2 2.89Å; R11-D44 PolarHBondContact NH2-OD2 3.43Å; I12-D44 PolarHBondContact O-N 3.21Å; L13-D44 HydrophobicContact CD2-CB 3.9Å; A14-D44 PolarHBondContact N-O 3.39Å; D44-F46 HydrophobicContact CB-CE2 3.72Å; D44-F46 HydrophobicContact CB-CZ 4.24Å
45M95.8Very high96.1Very high44 Ų4470 Ų7022%0.21738%0.375CS..EExtended strand (participates in β ladder)trans-102.7123.7172.2-70-70.5-59.200109.2A14 P16 I31 V35 V41 F43A14-M45 HydrophobicContact CB-CE 4.42Å; A14-M45 HydrophobicContact CB-SD 3.35Å; A14-M45 WeakPolarHBondContact CB-SD 3.49Å; P16-M45 HydrophobicContact CG-CE 3.77Å; I31-M45 HydrophobicContact CG2-CE 4.08Å; V35-M45 HydrophobicContact CG2-CE 4.16Å; V35-M45 HydrophobicContact CG2-CG 4.21Å; V35-M45 HydrophobicContact CG2-SD 4.26Å; V41-M45 HydrophobicContact CG1-CG 4.13Å; F43-M45 HydrophobicContact CD2-SD 4.45Å; F43-M45 HydrophobicContact CE2-SD 3.86Å; F43-M45 PolarHBondContact O-N 2.98Å
46F97Very high96.3Very high90 Ų9069.1 Ų69.140%0.39537%0.369SS..  trans-97.2177.7-179.7-69.1-96.4000111.9L13 A14 F15 P16 D44L13-F46 HydrophobicContact CB-CD2 4.29Å; L13-F46 HydrophobicContact CB-CE2 3.66Å; L13-F46 HydrophobicContact CB-CZ 4.49Å; L13-F46 HydrophobicContact CD1-CE2 4.42Å; L13-F46 HydrophobicContact CD1-CZ 4.48Å; L13-F46 HydrophobicContact CD2-CE2 3.68Å; L13-F46 HydrophobicContact CD2-CZ 3.94Å; L13-F46 HydrophobicContact CG-CE2 4.08Å; A14-F46 PolarHBondContact O-N 3.25Å; F15-F46 HydrophobicContact CD1-CB 3.63Å; F15-F46 HydrophobicContact CD1-CD2 4.23Å; F15-F46 AromaticContact CD1-CG 3.97Å; F15-F46 HydrophobicContact CD1-CG 3.97Å; F15-F46 HydrophobicContact CE1-CB 3.7Å; F15-F46 AromaticContact CE1-CD1 3.99Å; F15-F46 HydrophobicContact CE1-CD1 3.99Å; F15-F46 AromaticContact CE1-CD2 3.76Å; F15-F46 HydrophobicContact CE1-CD2 3.76Å; F15-F46 HydrophobicContact CE1-CE2 4.43Å; F15-F46 AromaticContact CE1-CG 3.52Å; F15-F46 HydrophobicContact CE1-CG 3.52Å; F15-F46 HydrophobicContact CE2-CD2 4.43Å; F15-F46 HydrophobicContact CG-CB 4.5Å; F15-F46 AromaticContact CZ-CD2 3.86Å; F15-F46 HydrophobicContact CZ-CD2 3.86Å; F15-F46 HydrophobicContact CZ-CE2 4.17Å; F15-F46 HydrophobicContact CZ-CG 4.08Å; P16-F46 VanDerWaalsContact CD-O 3.27Å; P16-F46 WeakPolarHBondContact CD-O 3.47Å; D44-F46 HydrophobicContact CB-CE2 3.72Å; D44-F46 HydrophobicContact CB-CZ 4.24Å
47S96.6Very high96.5Very high62 Ų6269.1 Ų69.143%0.43437%0.367SS..  trans-60.6159.616951.40000111.6E28E28-S47 WeakPolarHBondContact OE1-CA 3.26Å; E28-S47 WeakPolarHBondContact OE1-CB 3.3Å
48K97.9Very high96.6Very high59 Ų5967.8 Ų67.826%0.25737%0.365SS..  trans-71.6132.6176.6-174.1-179.4-64177.70109.3P16 N18 E24 W26 E28P16-K48 HydrophobicContact CB-CB 4.23Å; P16-K48 HydrophobicContact CB-CG 4.33Å; P16-K48 VanDerWaalsContact O-CA 3.29Å; P16-K48 WeakPolarHBondContact O-CA 3.43Å; P16-K48 WeakPolarHBondContact O-CG 3.42Å; N18-K48 HydrophobicContact CB-CD 4.29Å; E24-K48 WeakPolarHBondContact O-CE 2.91Å; E24-K48 PolarHBondContact O-NZ 2.86Å; W26-K48 PolarHBondContact O-NZ 3.44Å; E28-K48 HydrophobicContact CG-CB 4.16Å; E28-K48 PolarHBondContact OE1-N 3.3Å
49I98.3Very high96.7Very high20 Ų2065 Ų6510%0.10336%0.355CS..  trans-131.2164.5179.761.7170.7000111.6F15 P16 C17 V51 D57 Y60F15-I49 HydrophobicContact CB-CD1 3.78Å; F15-I49 HydrophobicContact CB-CG1 3.98Å; F15-I49 HydrophobicContact CD1-CD1 3.7Å; F15-I49 HydrophobicContact CD1-CG1 4.4Å; F15-I49 HydrophobicContact CG-CD1 3.91Å; P16-I49 PolarHBondContact O-N 2.97Å; C17-I49 PolarHBondContact SG-O 3.24Å; I49-V51 HydrophobicContact CD1-CG1 4.37Å; I49-V51 HydrophobicContact CG1-CG1 4.3Å; I49-D57 HydrophobicContact CB-CB 4.06Å; I49-D57 HydrophobicContact CD1-CB 3.89Å; I49-D57 HydrophobicContact CG2-CB 4.35Å; I49-Y60 HydrophobicContact CD1-CD2 3.47Å; I49-Y60 VanDerWaalsContact CD1-CD2 3.47Å; I49-Y60 HydrophobicContact CD1-CE2 3.58Å
50K98.6Very high96.9Very high101 Ų10159.4 Ų59.444%0.43933%0.333SS..  trans-92.1137.5164.4-71.8178.7176.3173.50109Q19 D55 A56 D57Q19-K50 HydrophobicContact CG-CG 4.27Å; K50-D55 HydrophobicContact CD-CB 4.43Å; K50-D55 WeakPolarHBondContact CD-OD2 3.37Å; K50-D55 WeakPolarHBondContact CE-OD2 3.5Å; K50-D55 IonicContact NZ-OD2 3.47Å; K50-D55 PolarHBondContact NZ-OD2 3.3Å; K50-A56 CarbonylContact O-C 3.58Å; K50-A56 WeakPolarHBondContact O-CA 3.14Å; K50-D57 PolarHBondContact O-N 2.96Å
51V98.5Very high97.1Very high3 Ų361 Ų612%0.01833%0.326CS..  trans-109.6-14.4-178.8-57.20000112.3C17 F20 I49 Y60 K64 I75C17-V51 HydrophobicContact CB-CG1 4.29Å; F20-V51 HydrophobicContact CE2-CG2 3.62Å; F20-V51 HydrophobicContact CZ-CG2 3.47Å; F20-V51 VanDerWaalsContact CZ-CG2 3.47Å; I49-V51 HydrophobicContact CD1-CG1 4.37Å; I49-V51 HydrophobicContact CG1-CG1 4.3Å; V51-Y60 HydrophobicContact CB-CD1 3.48Å; V51-Y60 VanDerWaalsContact CB-CD1 3.48Å; V51-Y60 HydrophobicContact CB-CD2 4.43Å; V51-Y60 HydrophobicContact CB-CE1 3.84Å; V51-Y60 HydrophobicContact CB-CG 3.78Å; V51-Y60 HydrophobicContact CG1-CD1 3.53Å; V51-Y60 HydrophobicContact CG1-CD2 3.79Å; V51-Y60 HydrophobicContact CG1-CE1 3.51Å; V51-Y60 HydrophobicContact CG1-CE2 3.8Å; V51-Y60 HydrophobicContact CG1-CG 3.64Å; V51-K64 VanDerWaalsContact O-CE 3.29Å; V51-K64 WeakPolarHBondContact O-CE 3.37Å; V51-K64 PolarHBondContact O-NZ 2.71Å; V51-I75 HydrophobicContact CB-CG1 3.93Å; V51-I75 HydrophobicContact CG2-CB 3.8Å; V51-I75 HydrophobicContact CG2-CG1 3.77Å; V51-I75 HydrophobicContact CG2-CG2 4.14Å
52N98.2Very high97.3Very high21 Ų2163.3 Ų63.311%0.11233%0.334CS..SBendtrans-128.2161.5177.4-70.3-31.3000110.7Q19 N74 I75Q19-N52 PolarHBondContact NE2-O 3.08Å; N52-N74 WeakPolarHBondContact OD1-CA 3.33Å; N52-N74 WeakPolarHBondContact OD1-CB 3.43Å; N52-I75 PolarHBondContact ND2-O 2.77Å; N52-I75 PolarHBondContact OD1-N 2.81Å
53G97.7Very high97.6Very high46 Ų4657.3 Ų57.347%0.47431%0.307SS..SBendtrans93.2173.4-177.100000113.3D55 A56G53-D55 PolarHBondContact O-N 2.88Å; G53-A56 VanDerWaalsContact O-CB 3.28Å; G53-A56 WeakPolarHBondContact O-CB 3.42Å; G53-A56 PolarHBondContact O-N 3.23Å
54S96.7Very high97.7Very high116 Ų11655.3 Ų55.381%0.81130%0.298SS*.THydrogen-bonded Turntrans-65.4-29.5174.147.50000112A56 K61S54-A56 VanDerWaalsContact C-N 3.3Å; S54-K61 WeakPolarHBondContact O-CE 3.38Å; S54-K61 PolarHBondContact O-NZ 2.7Å
55D97.7Very high97.8Very high83 Ų8355.6 Ų55.644%0.44430%0.304SS..THydrogen-bonded Turntrans-90.314.7176.264.2-13.9000113.5K50 G53K50-D55 HydrophobicContact CD-CB 4.43Å; K50-D55 WeakPolarHBondContact CD-OD2 3.37Å; K50-D55 WeakPolarHBondContact CE-OD2 3.5Å; K50-D55 IonicContact NZ-OD2 3.47Å; K50-D55 PolarHBondContact NZ-OD2 3.3Å; G53-D55 PolarHBondContact O-N 2.88Å
56A98.5Very high97.9Very high3 Ų360.2 Ų60.23%0.02532%0.319CS..  trans-60.5144.5169.400000110.6K50 G53 S54 K61K50-A56 CarbonylContact O-C 3.58Å; K50-A56 WeakPolarHBondContact O-CA 3.14Å; G53-A56 VanDerWaalsContact O-CB 3.28Å; G53-A56 WeakPolarHBondContact O-CB 3.42Å; G53-A56 PolarHBondContact O-N 3.23Å; S54-A56 VanDerWaalsContact C-N 3.3Å; A56-K61 HydrophobicContact CB-CG 4.12Å; A56-K61 WeakPolarHBondContact O-CE 3.49Å; A56-K61 PolarHBondContact O-NZ 2.84Å
57D98.6Very high97.9Very high64 Ų6458.1 Ų58.134%0.34231%0.311SS..  trans-58.9142.1173-169.2-81.4000111I49 K50 L59 Y60 K61I49-D57 HydrophobicContact CB-CB 4.06Å; I49-D57 HydrophobicContact CD1-CB 3.89Å; I49-D57 HydrophobicContact CG2-CB 4.35Å; K50-D57 PolarHBondContact O-N 2.96Å; D57-L59 PolarHBondContact O-N 3.11Å; D57-L59 WeakPolarHBondContact OD1-CB 3.44Å; D57-L59 PolarHBondContact OD1-N 3.16Å; D57-Y60 PolarHBondContact O-N 3.24Å; D57-K61 PolarHBondContact O-N 3.45Å
58D98.3Very high97.8Very high115 Ų11560.9 Ų60.962%0.61532%0.317SS*.Hα-helixtrans-63.1-29.7-175.4-70.2-17.6000112.3K61 F62D58-K61 PolarHBondContact O-N 3.1Å; D58-K61 WeakPolarHBondContact OD1-CD 3.35Å; D58-K61 IonicContact OD1-NZ 3.42Å; D58-K61 PolarHBondContact OD1-NZ 2.79Å; D58-F62 WeakPolarHBondContact O-CB 3.29Å; D58-F62 PolarHBondContact O-N 2.85Å
59L98.1Very high97.5Very high64 Ų6459.1 Ų59.134%0.33532%0.315SS..Hα-helixtrans-58.4-49.9170.6175.661.8000110.8F15 D57 F62 L63F15-L59 HydrophobicContact CE1-CD2 3.8Å; F15-L59 HydrophobicContact CE2-CD2 3.86Å; F15-L59 HydrophobicContact CZ-CD2 3.36Å; D57-L59 PolarHBondContact O-N 3.11Å; D57-L59 WeakPolarHBondContact OD1-CB 3.44Å; D57-L59 PolarHBondContact OD1-N 3.16Å; L59-F62 WeakPolarHBondContact O-CB 3.32Å; L59-F62 PolarHBondContact O-N 3.42Å; L59-L63 HydrophobicContact CD1-CD1 4.1Å; L59-L63 HydrophobicContact CD1-CG 4.15Å; L59-L63 HydrophobicContact CG-CD1 3.99Å; L59-L63 HydrophobicContact CG-CG 4.42Å; L59-L63 VanDerWaalsContact O-CG 3.28Å; L59-L63 WeakPolarHBondContact O-CG 3.43Å; L59-L63 PolarHBondContact O-N 3.4Å
60Y98.2Very high97Very high27 Ų2763.7 Ų63.711%0.10634%0.344CS..Hα-helixtrans-72.6-29.8-179.1-93-97.8000112.4F15 I49 V51 D57 K64 I75 F82F15-Y60 HydrophobicContact CB-CE2 4.05Å; F15-Y60 AromaticContact CD2-CE2 3.98Å; F15-Y60 HydrophobicContact CD2-CE2 3.98Å; F15-Y60 HydrophobicContact CG-CE2 4.02Å; I49-Y60 HydrophobicContact CD1-CD2 3.47Å; I49-Y60 VanDerWaalsContact CD1-CD2 3.47Å; I49-Y60 HydrophobicContact CD1-CE2 3.58Å; V51-Y60 HydrophobicContact CB-CD1 3.48Å; V51-Y60 VanDerWaalsContact CB-CD1 3.48Å; V51-Y60 HydrophobicContact CB-CD2 4.43Å; V51-Y60 HydrophobicContact CB-CE1 3.84Å; V51-Y60 HydrophobicContact CB-CG 3.78Å; V51-Y60 HydrophobicContact CG1-CD1 3.53Å; V51-Y60 HydrophobicContact CG1-CD2 3.79Å; V51-Y60 HydrophobicContact CG1-CE1 3.51Å; V51-Y60 HydrophobicContact CG1-CE2 3.8Å; V51-Y60 HydrophobicContact CG1-CG 3.64Å; D57-Y60 PolarHBondContact O-N 3.24Å; Y60-K64 VanDerWaalsContact O-CB 3.27Å; Y60-K64 WeakPolarHBondContact O-CB 3.49Å; Y60-K64 WeakPolarHBondContact O-CE 3.39Å; Y60-K64 WeakPolarHBondContact O-CG 3.35Å; Y60-K64 PolarHBondContact O-N 2.9Å; Y60-I75 HydrophobicContact CD1-CD1 4.1Å; Y60-I75 HydrophobicContact CD1-CG1 3.9Å; Y60-I75 HydrophobicContact CE1-CD1 4.17Å; Y60-I75 HydrophobicContact CE1-CG1 4.05Å; Y60-F82 HydrophobicContact CD1-CE2 4.36Å; Y60-F82 HydrophobicContact CE1-CE2 4.11Å
61K97.9Very high96.5Very high83 Ų8367.4 Ų67.436%0.36137%0.368SS..Hα-helixtrans-60.1-47.4168.4-69.1175.3-175.2143.80110.7S54 A56 D57 D58 S65S54-K61 WeakPolarHBondContact O-CE 3.38Å; S54-K61 PolarHBondContact O-NZ 2.7Å; A56-K61 HydrophobicContact CB-CG 4.12Å; A56-K61 WeakPolarHBondContact O-CE 3.49Å; A56-K61 PolarHBondContact O-NZ 2.84Å; D57-K61 PolarHBondContact O-N 3.45Å; D58-K61 PolarHBondContact O-N 3.1Å; D58-K61 WeakPolarHBondContact OD1-CD 3.35Å; D58-K61 IonicContact OD1-NZ 3.42Å; D58-K61 PolarHBondContact OD1-NZ 2.79Å; K61-S65 WeakPolarHBondContact O-CB 3.46Å; K61-S65 PolarHBondContact O-N 3.43Å; K61-S65 PolarHBondContact O-OG 3.45Å
62F98.1Very high96.2Very high73 Ų7370.3 Ų70.332%0.3239%0.386SS..Hα-helixtrans-62.4-49.1176.8171.8-105000112.6D58 L59 K64 S65 R66 P90D58-F62 WeakPolarHBondContact O-CB 3.29Å; D58-F62 PolarHBondContact O-N 2.85Å; L59-F62 WeakPolarHBondContact O-CB 3.32Å; L59-F62 PolarHBondContact O-N 3.42Å; F62-K64 VanDerWaalsContact C-N 3.33Å; F62-K64 PolarHBondContact O-N 2.85Å; F62-S65 PolarHBondContact O-N 2.84Å; F62-S65 VanDerWaalsContact O-N 3.14Å; F62-S65 PolarHBondContact O-OG 2.85Å; F62-R66 HydrophobicContact CD2-CG 4.07Å; F62-R66 HydrophobicContact CE1-CG 4.38Å; F62-R66 HydrophobicContact CE2-CG 3.67Å; F62-R66 HydrophobicContact CZ-CG 3.84Å; F62-R66 WeakPolarHBondContact O-CG 3.46Å; F62-R66 PolarHBondContact O-N 3.08Å; F62-P90 HydrophobicContact CD1-CG 4.19Å; F62-P90 HydrophobicContact CE1-CG 3.49Å; F62-P90 VanDerWaalsContact CE1-CG 3.49Å; F62-P90 HydrophobicContact CZ-CG 4.04Å
63L98.5Very high96.1Very high13 Ų1372.4 Ų72.47%0.06840%0.397CS..Hα-helixtrans-58.9-44.9179-70173.6000111.6L59 S65 R66 Q67 F82 V84 P90L59-L63 HydrophobicContact CD1-CD1 4.1Å; L59-L63 HydrophobicContact CD1-CG 4.15Å; L59-L63 HydrophobicContact CG-CD1 3.99Å; L59-L63 HydrophobicContact CG-CG 4.42Å; L59-L63 VanDerWaalsContact O-CG 3.28Å; L59-L63 WeakPolarHBondContact O-CG 3.43Å; L59-L63 PolarHBondContact O-N 3.4Å; L63-S65 VanDerWaalsContact C-N 3.33Å; L63-S65 PolarHBondContact O-N 3.07Å; L63-R66 PolarHBondContact O-N 3.01Å; L63-Q67 PolarHBondContact O-N 3.41Å; L63-F82 HydrophobicContact CB-CD1 3.95Å; L63-F82 HydrophobicContact CB-CD2 4.18Å; L63-F82 HydrophobicContact CB-CE1 3.82Å; L63-F82 HydrophobicContact CB-CE2 4.08Å; L63-F82 HydrophobicContact CB-CG 4.11Å; L63-F82 HydrophobicContact CB-CZ 3.9Å; L63-F82 HydrophobicContact CD1-CB 4.47Å; L63-F82 HydrophobicContact CD1-CD2 3.93Å; L63-F82 HydrophobicContact CD1-CE2 4.36Å; L63-F82 HydrophobicContact CD1-CG 4.19Å; L63-F82 HydrophobicContact CD2-CB 4.17Å; L63-F82 HydrophobicContact CD2-CD1 4.4Å; L63-F82 HydrophobicContact CD2-CG 4.23Å; L63-F82 HydrophobicContact CG-CG 4.42Å; L63-F82 WeakPolarHBondContact O-CE1 3.2Å; L63-V84 HydrophobicContact CD2-CG2 4.01Å; L63-P90 HydrophobicContact CD2-CB 4.01Å; L63-P90 HydrophobicContact CD2-CG 3.67Å
64K97.8Very high96Very high17 Ų1774 Ų747%0.07439%0.394CS..Hα-helixtrans-68.7-27.7177.6-71.1-179.8-57.8179.50113.6V51 Y60 F62 H68 N73 I75 F82V51-K64 VanDerWaalsContact O-CE 3.29Å; V51-K64 WeakPolarHBondContact O-CE 3.37Å; V51-K64 PolarHBondContact O-NZ 2.71Å; Y60-K64 VanDerWaalsContact O-CB 3.27Å; Y60-K64 WeakPolarHBondContact O-CB 3.49Å; Y60-K64 WeakPolarHBondContact O-CE 3.39Å; Y60-K64 WeakPolarHBondContact O-CG 3.35Å; Y60-K64 PolarHBondContact O-N 2.9Å; F62-K64 VanDerWaalsContact C-N 3.33Å; F62-K64 PolarHBondContact O-N 2.85Å; K64-H68 PolarHBondContact O-ND1 2.94Å; K64-N73 HydrophobicContact CB-CB 4.4Å; K64-N73 VanDerWaalsContact CD-O 3.24Å; K64-N73 WeakPolarHBondContact CD-O 3.41Å; K64-N73 WeakPolarHBondContact CG-O 3.4Å; K64-I75 HydrophobicContact CD-CD1 4.2Å; K64-I75 HydrophobicContact CD-CG1 4.23Å; K64-I75 HydrophobicContact CG-CD1 4.03Å; K64-F82 HydrophobicContact CG-CZ 4.28Å
65S96.3Very high96Very high63 Ų6368.8 Ų68.844%0.44136%0.358SS..Hα-helixtrans-80.1-28.4177.674.60000112.4K61 F62 L63 H68K61-S65 WeakPolarHBondContact O-CB 3.46Å; K61-S65 PolarHBondContact O-N 3.43Å; K61-S65 PolarHBondContact O-OG 3.45Å; F62-S65 PolarHBondContact O-N 2.84Å; F62-S65 VanDerWaalsContact O-N 3.14Å; F62-S65 PolarHBondContact O-OG 2.85Å; L63-S65 VanDerWaalsContact C-N 3.33Å; L63-S65 PolarHBondContact O-N 3.07Å; S65-H68 PolarHBondContact O-CE1 3.26Å; S65-H68 PolarHBondContact O-NE2 2.93Å
66R97.4Very high95.9Very high142 Ų14269 Ų6954%0.53636%0.355SS..Hα-helixtrans-85.3-34.8174.4-64.8-60.5-171.8172.21.8113.2F62 L63 P90F62-R66 HydrophobicContact CD2-CG 4.07Å; F62-R66 HydrophobicContact CE1-CG 4.38Å; F62-R66 HydrophobicContact CE2-CG 3.67Å; F62-R66 HydrophobicContact CZ-CG 3.84Å; F62-R66 WeakPolarHBondContact O-CG 3.46Å; F62-R66 PolarHBondContact O-N 3.08Å; L63-R66 PolarHBondContact O-N 3.01Å; R66-P90 HydrophobicContact CB-CB 3.91Å; R66-P90 HydrophobicContact CB-CG 3.86Å; R66-P90 HydrophobicContact CG-CG 4.09Å
67Q97.5Very high95.9Very high46 Ų4674.5 Ų74.522%0.21538%0.375CS..SBendtrans-127.492.3-177.3-64.7-67.2-37.300109.8L63 F82 P90 V91 R93L63-Q67 PolarHBondContact O-N 3.41Å; Q67-F82 HydrophobicContact CB-CD1 3.88Å; Q67-F82 HydrophobicContact CB-CE1 3.82Å; Q67-F82 HydrophobicContact CG-CD1 4.41Å; Q67-P90 HydrophobicContact CG-CB 3.7Å; Q67-P90 PolarHBondContact NE2-O 2.82Å; Q67-V91 VanDerWaalsContact CD-C 3.47Å; Q67-V91 PolarHBondContact NE2-O 3.29Å; Q67-R93 HydrophobicContact CB-CB 3.78Å; Q67-R93 VanDerWaalsContact O-CD 3.26Å; Q67-R93 WeakPolarHBondContact O-CD 3.31Å; Q67-R93 PolarHBondContact O-NH1 3.17Å
68H94.8Very high95.8Very high120 Ų12072.6 Ų72.656%0.55636%0.364SS*.  trans-66.2152.4-173.6-65-55000112.9K64 S65 N73K64-H68 PolarHBondContact O-ND1 2.94Å; S65-H68 PolarHBondContact O-CE1 3.26Å; S65-H68 PolarHBondContact O-NE2 2.93Å; H68-N73 VanDerWaalsContact CA-OD1 3.31Å; H68-N73 WeakPolarHBondContact CA-OD1 3.43Å; H68-N73 VanDerWaalsContact CB-OD1 3.26Å; H68-N73 WeakPolarHBondContact CB-OD1 3.09Å; H68-N73 VanDerWaalsContact ND1-CG 3.34Å; H68-N73 PolarHBondContact ND1-ND2 2.94Å; H68-N73 PolarHBondContact ND1-OD1 3.2Å
69G91.7Very high95.7Very high22 Ų2274.8 Ų74.823%0.22737%0.369CS..  trans-90.6176.8174.700000112.1T72 N73G69-T72 CarbonylContact C-O 3.59Å; G69-T72 WeakPolarHBondContact CA-O 3.42Å; G69-N73 PolarHBondContact N-OD1 3.47Å; G69-N73 VanDerWaalsContact N-OD1 3.17Å
70T87.3Confident95.7Very high116 Ų11672.6 Ų72.671%0.71236%0.359SS*.SBendtrans-79.5127.8170.452.90000110.2T72 K76T70-T72 PolarHBondContact O-N 2.95Å; T70-K76 WeakPolarHBondContact O-CE 3.48Å; T70-K76 PolarHBondContact O-NZ 3.02Å
71L88.4Confident95.7Very high179 Ų17973.4 Ų73.494%0.93736%0.363SS*.SBendtrans63.1-40.8-178.4-172.665000115.8
72T93.1Very high95.7Very high64 Ų6471.2 Ų71.239%0.39335%0.354SS..SBendtrans-139.7154174.376.60000109.8G69 T70 N74 K76G69-T72 CarbonylContact C-O 3.59Å; G69-T72 WeakPolarHBondContact CA-O 3.42Å; T70-T72 PolarHBondContact O-N 2.95Å; T72-N74 VanDerWaalsContact C-N 3.27Å; T72-N74 PolarHBondContact O-N 3.34Å; T72-K76 PolarHBondContact O-NZ 3.24Å; T72-K76 PolarHBondContact OG1-NZ 2.83Å
73N94.6Very high95.7Very high65 Ų6568.8 Ų68.835%0.34834%0.344SS..SBendtrans-76.3-12.9-179-74.4-23.5000114.2K64 H68 G69 R93K64-N73 HydrophobicContact CB-CB 4.4Å; K64-N73 VanDerWaalsContact CD-O 3.24Å; K64-N73 WeakPolarHBondContact CD-O 3.41Å; K64-N73 WeakPolarHBondContact CG-O 3.4Å; H68-N73 VanDerWaalsContact CA-OD1 3.31Å; H68-N73 WeakPolarHBondContact CA-OD1 3.43Å; H68-N73 VanDerWaalsContact CB-OD1 3.26Å; H68-N73 WeakPolarHBondContact CB-OD1 3.09Å; H68-N73 VanDerWaalsContact ND1-CG 3.34Å; H68-N73 PolarHBondContact ND1-ND2 2.94Å; H68-N73 PolarHBondContact ND1-OD1 3.2Å; G69-N73 PolarHBondContact N-OD1 3.47Å; G69-N73 VanDerWaalsContact N-OD1 3.17Å; N73-R93 PolarHBondContact O-NH1 3.36Å; N73-R93 PolarHBondContact O-NH2 3.36Å
74N96.6Very high95.7Very high78 Ų7871.2 Ų71.242%0.41736%0.359SS..SBendtrans-56143.5-178.7-72.4-13000112.4N52 T72 K76 R93N52-N74 WeakPolarHBondContact OD1-CA 3.33Å; N52-N74 WeakPolarHBondContact OD1-CB 3.43Å; T72-N74 VanDerWaalsContact C-N 3.27Å; T72-N74 PolarHBondContact O-N 3.34Å; N74-K76 PolarHBondContact O-N 3.28Å; N74-R93 PolarHBondContact O-NH2 3.26Å
75I97.5Very high95.7Very high8 Ų872 Ų724%0.04136%0.364CS..  trans-62128.2165.6-59.5-47.3000107.6F20 V51 N52 Y60 K64 W77 S80 F82F20-I75 HydrophobicContact CE1-CB 4.49Å; F20-I75 HydrophobicContact CE1-CG2 4.14Å; F20-I75 WeakPolarHBondContact CE1-O 3.34Å; F20-I75 HydrophobicContact CE2-CG2 4.14Å; F20-I75 HydrophobicContact CZ-CB 3.86Å; F20-I75 HydrophobicContact CZ-CG2 3.47Å; F20-I75 VanDerWaalsContact CZ-CG2 3.47Å; V51-I75 HydrophobicContact CB-CG1 3.93Å; V51-I75 HydrophobicContact CG2-CB 3.8Å; V51-I75 HydrophobicContact CG2-CG1 3.77Å; V51-I75 HydrophobicContact CG2-CG2 4.14Å; N52-I75 PolarHBondContact ND2-O 2.77Å; N52-I75 PolarHBondContact OD1-N 2.81Å; Y60-I75 HydrophobicContact CD1-CD1 4.1Å; Y60-I75 HydrophobicContact CD1-CG1 3.9Å; Y60-I75 HydrophobicContact CE1-CD1 4.17Å; Y60-I75 HydrophobicContact CE1-CG1 4.05Å; K64-I75 HydrophobicContact CD-CD1 4.2Å; K64-I75 HydrophobicContact CD-CG1 4.23Å; K64-I75 HydrophobicContact CG-CD1 4.03Å; I75-W77 WeakPolarHBondContact CG2-O 3.27Å; I75-S80 WeakPolarHBondContact CG2-OG 3.28Å; I75-F82 HydrophobicContact CD1-CE2 3.71Å; I75-F82 HydrophobicContact CD1-CZ 3.78Å
76K95.2Very high95.7Very high87 Ų8776.1 Ų76.138%0.37837%0.37SS..  trans-85.8-34.1-171.9-55-60.6-176.7170.70112.4T70 T72 N74T70-K76 WeakPolarHBondContact O-CE 3.48Å; T70-K76 PolarHBondContact O-NZ 3.02Å; T72-K76 PolarHBondContact O-NZ 3.24Å; T72-K76 PolarHBondContact OG1-NZ 2.83Å; N74-K76 PolarHBondContact O-N 3.28Å
77W97.3Very high95.6Very high118 Ų11876.1 Ų76.145%0.44738%0.376SS..SBendtrans-162175.1-179.3-156.5-111.7000111.6F20 I75 S80 P96F20-W77 HydrophobicContact CB-CD2 4.18Å; F20-W77 HydrophobicContact CB-CE3 4.02Å; F20-W77 HydrophobicContact CB-CH2 4.37Å; F20-W77 HydrophobicContact CB-CZ3 4.12Å; F20-W77 HydrophobicContact CD1-CE3 4.11Å; F20-W77 HydrophobicContact CG-CE3 4.47Å; I75-W77 WeakPolarHBondContact CG2-O 3.27Å; W77-S80 PolarHBondContact O-OG 3.32Å; W77-P96 HydrophobicContact CB-CB 4.06Å; W77-P96 HydrophobicContact CB-CG 3.61Å
78N97.5Very high95.5Very high24 Ų2475.7 Ų75.713%0.12838%0.384CS..THydrogen-bonded Turntrans-49.8151.5169.2-66.9-37.7000111.9F20 Q23 S80 P96F20-N78 WeakPolarHBondContact CB-OD1 3.45Å; F20-N78 WeakPolarHBondContact CD2-OD1 3.29Å; Q23-N78 PolarHBondContact OE1-ND2 2.97Å; N78-S80 VanDerWaalsContact C-N 3.26Å; N78-S80 PolarHBondContact O-N 2.89Å; N78-P96 VanDerWaalsContact O-CB 3.29Å; N78-P96 WeakPolarHBondContact O-CB 3.24Å
79F96.4Very high95.6Very high162 Ų16274.2 Ų74.271%0.71138%0.377SS*.THydrogen-bonded Turntrans61.125.6178.4-49.3-77.8000115.3K81F79-K81 WeakPolarHBondContact O-CD 3.48Å; F79-K81 WeakPolarHBondContact O-CE 3.33Å; F79-K81 PolarHBondContact O-NZ 3.28Å
80S97.4Very high96Very high17 Ų1773.6 Ų73.612%0.11937%0.369CS..  trans-65.3137161.6-61.70000109.3I75 W77 N78 P96I75-S80 WeakPolarHBondContact CG2-OG 3.28Å; W77-S80 PolarHBondContact O-OG 3.32Å; N78-S80 VanDerWaalsContact C-N 3.26Å; N78-S80 PolarHBondContact O-N 2.89Å; S80-P96 WeakPolarHBondContact OG-CG 3.29Å
81K98.1Very high96.5Very high44 Ų4470.7 Ų70.719%0.19135%0.352CS..EExtended strand (participates in β ladder)trans-117.2145.1-177.1-53.198.7-177.6158.30110.9F79 R93 Y94 S95 P96 T98F79-K81 WeakPolarHBondContact O-CD 3.48Å; F79-K81 WeakPolarHBondContact O-CE 3.33Å; F79-K81 PolarHBondContact O-NZ 3.28Å; K81-R93 CarbonylContact O-C 3.52Å; K81-R93 WeakPolarHBondContact O-CA 3.26Å; K81-Y94 HydrophobicContact CB-CD2 4.02Å; K81-Y94 PolarHBondContact N-O 2.84Å; K81-Y94 PolarHBondContact O-N 3.39Å; K81-S95 PolarHBondContact NZ-O 2.71Å; K81-P96 PolarHBondContact NZ-O 3.46Å; K81-P96 VanDerWaalsContact NZ-O 3.08Å; K81-T98 PolarHBondContact NZ-O 2.87Å
82F98.5Very high96.9Very high38 Ų3866 Ų6617%0.16732%0.324CS..EExtended strand (participates in β ladder)trans-119140.6165.7-66-94.5000108.7Y60 L63 K64 Q67 I75 K92 R93Y60-F82 HydrophobicContact CD1-CE2 4.36Å; Y60-F82 HydrophobicContact CE1-CE2 4.11Å; L63-F82 HydrophobicContact CB-CD1 3.95Å; L63-F82 HydrophobicContact CB-CD2 4.18Å; L63-F82 HydrophobicContact CB-CE1 3.82Å; L63-F82 HydrophobicContact CB-CE2 4.08Å; L63-F82 HydrophobicContact CB-CG 4.11Å; L63-F82 HydrophobicContact CB-CZ 3.9Å; L63-F82 HydrophobicContact CD1-CB 4.47Å; L63-F82 HydrophobicContact CD1-CD2 3.93Å; L63-F82 HydrophobicContact CD1-CE2 4.36Å; L63-F82 HydrophobicContact CD1-CG 4.19Å; L63-F82 HydrophobicContact CD2-CB 4.17Å; L63-F82 HydrophobicContact CD2-CD1 4.4Å; L63-F82 HydrophobicContact CD2-CG 4.23Å; L63-F82 HydrophobicContact CG-CG 4.42Å; L63-F82 WeakPolarHBondContact O-CE1 3.2Å; K64-F82 HydrophobicContact CG-CZ 4.28Å; Q67-F82 HydrophobicContact CB-CD1 3.88Å; Q67-F82 HydrophobicContact CB-CE1 3.82Å; Q67-F82 HydrophobicContact CG-CD1 4.41Å; I75-F82 HydrophobicContact CD1-CE2 3.71Å; I75-F82 HydrophobicContact CD1-CZ 3.78Å; F82-K92 CarbonylContact C-O 3.59Å; F82-K92 WeakPolarHBondContact CA-O 3.16Å; F82-R93 HydrophobicContact CD1-CB 3.85Å; F82-R93 HydrophobicContact CD1-CG 4.04Å; F82-R93 HydrophobicContact CE1-CB 3.85Å; F82-R93 HydrophobicContact CE1-CG 3.69Å; F82-R93 HydrophobicContact CZ-CG 4.05Å
83L98.4Very high97.2Very high21 Ų2165 Ų6511%0.1131%0.312CS..EExtended strand (participates in β ladder)trans-102126.7168.4-176.458000108.3V91 K92 Y94 D106 I107 L110L83-V91 HydrophobicContact CB-CG2 4.16Å; L83-V91 HydrophobicContact CD2-CG2 4.23Å; L83-V91 HydrophobicContact CG-CG2 3.88Å; L83-V91 WeakPolarHBondContact O-CG2 3.42Å; L83-V91 PolarHBondContact O-N 2.78Å; L83-K92 HydrophobicContact CB-CB 4.25Å; L83-K92 PolarHBondContact N-O 3.25Å; L83-K92 PolarHBondContact O-N 3.41Å; L83-Y94 HydrophobicContact CB-CE2 3.93Å; L83-D106 HydrophobicContact CD2-CB 3.84Å; L83-I107 HydrophobicContact CD1-CG1 3.87Å; L83-I107 HydrophobicContact CD2-CG1 4.37Å; L83-L110 HydrophobicContact CD1-CD1 4.06Å; L83-L110 HydrophobicContact CD2-CD1 3.52Å; L83-L110 HydrophobicContact CG-CD1 3.6Å
84V98.4Very high97.3Very high65 Ų6562.7 Ų62.739%0.39430%0.299SS..EExtended strand (participates in β ladder)trans-119.2130.9178.7-175.80000107.2L63 G88 Q89 P90L63-V84 HydrophobicContact CD2-CG2 4.01Å; V84-G88 VanDerWaalsContact CG1-C 3.43Å; V84-Q89 WeakPolarHBondContact CA-O 3.26Å; V84-P90 HydrophobicContact CG2-CB 4.46Å; V84-P90 HydrophobicContact CG2-CG 4.45Å
85D97.3Very high97.3Very high34 Ų3461.2 Ų61.218%0.18230%0.295CS..  trans-77.9179.417968.920.7000112.6Q87 G88 Q89 V91 L110D85-Q87 PolarHBondContact O-N 3.49Å; D85-Q87 WeakPolarHBondContact OD1-CA 3.42Å; D85-Q87 WeakPolarHBondContact OD1-CB 3.49Å; D85-Q87 PolarHBondContact OD1-N 2.68Å; D85-G88 PolarHBondContact O-N 2.68Å; D85-G88 PolarHBondContact OD1-N 2.97Å; D85-G88 VanDerWaalsContact OD1-N 3.08Å; D85-Q89 PolarHBondContact N-O 3.28Å; D85-Q89 PolarHBondContact OD1-N 3.11Å; D85-V91 HydrophobicContact CB-CG1 4.11Å; D85-L110 HydrophobicContact CB-CD1 4.4Å; D85-L110 HydrophobicContact CB-CD2 4.47Å
86R95.3Very high97.1Very high148 Ų14862.5 Ų62.556%0.55830%0.304SS*.THydrogen-bonded Turntrans-69.5-15.5-178.8-68.2-175.2175.3170.72.2113.5K8 G88K8-R86 PolarHBondContact O-NH2 2.89Å; R86-G88 VanDerWaalsContact C-N 3.27Å
87Q95.5Very high97.2Very high142 Ų14264.6 Ų64.666%0.66432%0.324SS*.THydrogen-bonded Turntrans-91.66.8175.2-64.47230.700111.5D85 Q89D85-Q87 PolarHBondContact O-N 3.49Å; D85-Q87 WeakPolarHBondContact OD1-CA 3.42Å; D85-Q87 WeakPolarHBondContact OD1-CB 3.49Å; D85-Q87 PolarHBondContact OD1-N 2.68Å; Q87-Q89 VanDerWaalsContact C-N 3.28Å; Q87-Q89 HydrophobicContact CB-CG 4.5Å; Q87-Q89 PolarHBondContact O-N 3.3Å; Q87-Q89 PolarHBondContact O-NE2 2.77Å
88G96.3Very high97.1Very high38 Ų3860.7 Ų60.739%0.39231%0.314SS..SBendtrans75.314.2178.600000113.7V84 D85 R86V84-G88 VanDerWaalsContact CG1-C 3.43Å; D85-G88 PolarHBondContact O-N 2.68Å; D85-G88 PolarHBondContact OD1-N 2.97Å; D85-G88 VanDerWaalsContact OD1-N 3.08Å; R86-G88 VanDerWaalsContact C-N 3.27Å
89Q97.6Very high97.1Very high88 Ų8861.3 Ų61.341%0.41132%0.322SS..  trans-89.2126.6178.5-56.7-52-56.400110.7V84 D85 Q87 V91V84-Q89 WeakPolarHBondContact CA-O 3.26Å; D85-Q89 PolarHBondContact N-O 3.28Å; D85-Q89 PolarHBondContact OD1-N 3.11Å; Q87-Q89 VanDerWaalsContact C-N 3.28Å; Q87-Q89 HydrophobicContact CB-CG 4.5Å; Q87-Q89 PolarHBondContact O-N 3.3Å; Q87-Q89 PolarHBondContact O-NE2 2.77Å; Q89-V91 PolarHBondContact O-N 2.88Å
90P98.3Very high97Very high9 Ų956.7 Ų56.76%0.05831%0.308CS..EExtended strand (participates in β ladder)trans-67.1118.3169.1-20.435.1000109.2F62 L63 R66 Q67 V84F62-P90 HydrophobicContact CD1-CG 4.19Å; F62-P90 HydrophobicContact CE1-CG 3.49Å; F62-P90 VanDerWaalsContact CE1-CG 3.49Å; F62-P90 HydrophobicContact CZ-CG 4.04Å; L63-P90 HydrophobicContact CD2-CB 4.01Å; L63-P90 HydrophobicContact CD2-CG 3.67Å; R66-P90 HydrophobicContact CB-CB 3.91Å; R66-P90 HydrophobicContact CB-CG 3.86Å; R66-P90 HydrophobicContact CG-CG 4.09Å; Q67-P90 HydrophobicContact CG-CB 3.7Å; Q67-P90 PolarHBondContact NE2-O 2.82Å; V84-P90 HydrophobicContact CG2-CB 4.46Å; V84-P90 HydrophobicContact CG2-CG 4.45Å
91V97.9Very high96.9Very high56 Ų5663.7 Ų63.734%0.33933%0.333SS..EExtended strand (participates in β ladder)trans-108.6-23-174.3-65.80000113.5Q67 L83 D85 Q89 L110Q67-V91 VanDerWaalsContact CD-C 3.47Å; Q67-V91 PolarHBondContact NE2-O 3.29Å; L83-V91 HydrophobicContact CB-CG2 4.16Å; L83-V91 HydrophobicContact CD2-CG2 4.23Å; L83-V91 HydrophobicContact CG-CG2 3.88Å; L83-V91 WeakPolarHBondContact O-CG2 3.42Å; L83-V91 PolarHBondContact O-N 2.78Å; D85-V91 HydrophobicContact CB-CG1 4.11Å; Q89-V91 PolarHBondContact O-N 2.88Å; V91-L110 HydrophobicContact CG2-CD1 3.74Å
92K98Very high96.8Very high80 Ų8067 Ų6735%0.34835%0.353SS..EExtended strand (participates in β ladder)trans-153.6150.3179.2-156.4155.5173.4-1680112.1F82 L83 Y94 D106F82-K92 CarbonylContact C-O 3.59Å; F82-K92 WeakPolarHBondContact CA-O 3.16Å; L83-K92 HydrophobicContact CB-CB 4.25Å; L83-K92 PolarHBondContact N-O 3.25Å; L83-K92 PolarHBondContact O-N 3.41Å; K92-Y94 HydrophobicContact CB-CE2 4.15Å; K92-Y94 HydrophobicContact CD-CE1 3.79Å; K92-Y94 WeakPolarHBondContact CD-OH 3.16Å; K92-Y94 HydrophobicContact CG-CE1 3.89Å; K92-Y94 HydrophobicContact CG-CE2 4.21Å; K92-D106 IonicContact NZ-OD1 3.98Å; K92-D106 PolarHBondContact NZ-OD1 2.9Å; K92-D106 IonicContact NZ-OD2 2.73Å; K92-D106 PolarHBondContact NZ-OD2 3.23Å
93R98.1Very high96.8Very high42 Ų4266 Ų6616%0.15835%0.349CS..EExtended strand (participates in β ladder)trans-125133.7172.3175.4-178.7-178.4171.6-6.3109.9Q67 N73 N74 K81 F82Q67-R93 HydrophobicContact CB-CB 3.78Å; Q67-R93 VanDerWaalsContact O-CD 3.26Å; Q67-R93 WeakPolarHBondContact O-CD 3.31Å; Q67-R93 PolarHBondContact O-NH1 3.17Å; N73-R93 PolarHBondContact O-NH1 3.36Å; N73-R93 PolarHBondContact O-NH2 3.36Å; N74-R93 PolarHBondContact O-NH2 3.26Å; K81-R93 CarbonylContact O-C 3.52Å; K81-R93 WeakPolarHBondContact O-CA 3.26Å; F82-R93 HydrophobicContact CD1-CB 3.85Å; F82-R93 HydrophobicContact CD1-CG 4.04Å; F82-R93 HydrophobicContact CE1-CB 3.85Å; F82-R93 HydrophobicContact CE1-CG 3.69Å; F82-R93 HydrophobicContact CZ-CG 4.05Å
94Y97.6Very high96.7Very high17 Ų1766.6 Ų66.67%0.06735%0.351CS..EExtended strand (participates in β ladder)trans-115.6147.1-179.4-50.9-87.2000111.3K81 L83 K92 T98 I103 D106K81-Y94 HydrophobicContact CB-CD2 4.02Å; K81-Y94 PolarHBondContact N-O 2.84Å; K81-Y94 PolarHBondContact O-N 3.39Å; L83-Y94 HydrophobicContact CB-CE2 3.93Å; K92-Y94 HydrophobicContact CB-CE2 4.15Å; K92-Y94 HydrophobicContact CD-CE1 3.79Å; K92-Y94 WeakPolarHBondContact CD-OH 3.16Å; K92-Y94 HydrophobicContact CG-CE1 3.89Å; K92-Y94 HydrophobicContact CG-CE2 4.21Å; Y94-T98 HydrophobicContact CD1-CG2 4.06Å; Y94-T98 HydrophobicContact CG-CG2 4.46Å; Y94-I103 HydrophobicContact CD1-CB 4.47Å; Y94-I103 HydrophobicContact CD1-CG2 3.39Å; Y94-I103 HydrophobicContact CD2-CG2 3.9Å; Y94-I103 HydrophobicContact CE1-CB 4.05Å; Y94-I103 HydrophobicContact CE1-CG2 3.42Å; Y94-I103 VanDerWaalsContact CE1-CG2 3.42Å; Y94-I103 HydrophobicContact CE2-CB 4.19Å; Y94-I103 HydrophobicContact CE2-CG2 3.91Å; Y94-I103 HydrophobicContact CG-CG2 3.62Å; Y94-D106 WeakPolarHBondContact CE1-OD2 3.49Å; Y94-D106 VanDerWaalsContact OH-CB 3.23Å; Y94-D106 WeakPolarHBondContact OH-CB 3.39Å; Y94-D106 PolarHBondContact OH-OD2 3.04Å
95S95.6Very high96.7Very high47 Ų4766 Ų6633%0.32936%0.358SS..  trans-68.1161178.675.40000110.7K81 T97 T98K81-S95 PolarHBondContact NZ-O 2.71Å; S95-T97 PolarHBondContact O-N 3Å; S95-T97 VanDerWaalsContact O-N 3.16Å; S95-T97 PolarHBondContact OG-N 3.14Å; S95-T97 PolarHBondContact OG-OG1 3.34Å; S95-T98 PolarHBondContact N-OG1 3.41Å; S95-T98 PolarHBondContact O-N 3.03Å; S95-T98 PolarHBondContact OG-N 3.37Å; S95-T98 VanDerWaalsContact OG-N 3.11Å; S95-T98 PolarHBondContact OG-OG1 3Å; S95-T98 VanDerWaalsContact OG-OG1 3.1Å
96P95Very high96.7Very high36 Ų3666.2 Ų66.223%0.23436%0.36CS..THydrogen-bonded Turntrans-47.5-37.4166-32.338.8000113.6W77 N78 S80 K81W77-P96 HydrophobicContact CB-CB 4.06Å; W77-P96 HydrophobicContact CB-CG 3.61Å; N78-P96 VanDerWaalsContact O-CB 3.29Å; N78-P96 WeakPolarHBondContact O-CB 3.24Å; S80-P96 WeakPolarHBondContact OG-CG 3.29Å; K81-P96 PolarHBondContact NZ-O 3.46Å; K81-P96 VanDerWaalsContact NZ-O 3.08Å
97T95.9Very high96.8Very high131 Ų13159.5 Ų59.580%0.80434%0.335SS*.THydrogen-bonded Turntrans-83.9-15.8-174.255.60000114.5S95 A99S95-T97 PolarHBondContact O-N 3Å; S95-T97 VanDerWaalsContact O-N 3.16Å; S95-T97 PolarHBondContact OG-N 3.14Å; S95-T97 PolarHBondContact OG-OG1 3.34Å; T97-A99 PolarHBondContact O-N 3.42Å
98T96.9Very high96.8Very high36 Ų3654.4 Ų54.422%0.22131%0.311CS..SBendtrans-65123.8172.9-53.20000109.5K81 Y94 S95 D102 I103K81-T98 PolarHBondContact NZ-O 2.87Å; Y94-T98 HydrophobicContact CD1-CG2 4.06Å; Y94-T98 HydrophobicContact CG-CG2 4.46Å; S95-T98 PolarHBondContact N-OG1 3.41Å; S95-T98 PolarHBondContact O-N 3.03Å; S95-T98 PolarHBondContact OG-N 3.37Å; S95-T98 VanDerWaalsContact OG-N 3.11Å; S95-T98 PolarHBondContact OG-OG1 3Å; S95-T98 VanDerWaalsContact OG-OG1 3.1Å; T98-D102 HydrophobicContact CG2-CB 4.15Å; T98-I103 HydrophobicContact CG2-CG2 3.67Å
99A96.9Very high96.8Very high37 Ų3757.5 Ų57.531%0.30632%0.315SS..  trans-70.1144.6-179.900000110.2T97 Y101 D102T97-A99 PolarHBondContact O-N 3.42Å; A99-Y101 PolarHBondContact O-N 3.14Å; A99-Y101 VanDerWaalsContact O-N 3.12Å; A99-D102 VanDerWaalsContact CB-OD2 3.28Å; A99-D102 WeakPolarHBondContact CB-OD2 3.38Å; A99-D102 PolarHBondContact N-OD2 2.84Å; A99-D102 WeakPolarHBondContact O-CB 3.38Å; A99-D102 PolarHBondContact O-N 3.19Å
100P94.5Very high96.8Very high65 Ų6555 Ų5542%0.42231%0.305SS..THydrogen-bonded Turntrans-59.9-22.8178.8-26.735.6000114.9M1 I103M1-P100 HydrophobicContact CE-CB 4.41Å; M1-P100 VanDerWaalsContact SD-O 3.4Å; P100-I103 WeakPolarHBondContact O-CG1 3.16Å
101Y94.6Very high96.7Very high163 Ų16355.9 Ų55.964%0.63931%0.309SS*.THydrogen-bonded Turntrans-79.3-26.9176.6-63.9-69.6000112.4A99 I103 E104A99-Y101 PolarHBondContact O-N 3.14Å; A99-Y101 VanDerWaalsContact O-N 3.12Å; Y101-I103 PolarHBondContact O-N 2.84Å; Y101-E104 WeakPolarHBondContact O-CB 3.27Å; Y101-E104 PolarHBondContact O-N 3.01Å
102D97.2Very high96.5Very high115 Ų11559.2 Ų59.262%0.61532%0.321SS*.THydrogen-bonded Turntrans-69.9-22.5178.9-56.5-24.1000111.9T98 A99T98-D102 HydrophobicContact CG2-CB 4.15Å; A99-D102 VanDerWaalsContact CB-OD2 3.28Å; A99-D102 WeakPolarHBondContact CB-OD2 3.38Å; A99-D102 PolarHBondContact N-OD2 2.84Å; A99-D102 WeakPolarHBondContact O-CB 3.38Å; A99-D102 PolarHBondContact O-N 3.19Å
103I97.6Very high95.9Very high15 Ų1560.9 Ų60.98%0.07733%0.328CS..THydrogen-bonded Turntrans-88.3-5.3178.368.1167.3000112.9M1 Y94 T98 P100 Y101 G105 D106 I107M1-I103 HydrophobicContact CE-CD1 4.38Å; Y94-I103 HydrophobicContact CD1-CB 4.47Å; Y94-I103 HydrophobicContact CD1-CG2 3.39Å; Y94-I103 HydrophobicContact CD2-CG2 3.9Å; Y94-I103 HydrophobicContact CE1-CB 4.05Å; Y94-I103 HydrophobicContact CE1-CG2 3.42Å; Y94-I103 VanDerWaalsContact CE1-CG2 3.42Å; Y94-I103 HydrophobicContact CE2-CB 4.19Å; Y94-I103 HydrophobicContact CE2-CG2 3.91Å; Y94-I103 HydrophobicContact CG-CG2 3.62Å; T98-I103 HydrophobicContact CG2-CG2 3.67Å; P100-I103 WeakPolarHBondContact O-CG1 3.16Å; Y101-I103 PolarHBondContact O-N 2.84Å; I103-G105 VanDerWaalsContact C-N 3.31Å; I103-G105 PolarHBondContact O-N 2.81Å; I103-D106 PolarHBondContact O-N 3.25Å; I103-I107 HydrophobicContact CD1-CD1 3.95Å; I103-I107 HydrophobicContact CG1-CD1 3.96Å; I103-I107 WeakPolarHBondContact O-CG1 3.48Å; I103-I107 PolarHBondContact O-N 2.9Å; I103-I107 VanDerWaalsContact O-N 3.15Å
104E96.8Very high94.1Very high35 Ų3571.8 Ų71.816%0.16438%0.377CS..Hα-helixtrans-65.1-35.7-173.7-173.2173.5149.300112.2M1 R4 L5 Y101 D106 I107 M108M1-E104 HydrophobicContact SD-CB 4.25Å; M1-E104 HydrophobicContact SD-CG 4.43Å; R4-E104 IonicContact CZ-OE1 2.71Å; R4-E104 IonicContact CZ-OE2 3.1Å; R4-E104 IonicContact NH1-OE1 2.71Å; R4-E104 PolarHBondContact NH1-OE1 2.89Å; R4-E104 IonicContact NH2-OE1 3.8Å; R4-E104 PolarHBondContact NH2-OE1 3.26Å; R4-E104 IonicContact NH2-OE2 2.68Å; R4-E104 PolarHBondContact NH2-OE2 3.36Å; L5-E104 HydrophobicContact CD1-CG 4.07Å; Y101-E104 WeakPolarHBondContact O-CB 3.27Å; Y101-E104 PolarHBondContact O-N 3.01Å; E104-D106 PolarHBondContact O-N 3.36Å; E104-I107 WeakPolarHBondContact O-CB 3.45Å; E104-I107 PolarHBondContact O-N 2.95Å; E104-M108 HydrophobicContact CG-CG 4.15Å; E104-M108 WeakPolarHBondContact O-CB 3.09Å; E104-M108 VanDerWaalsContact O-CG 3.31Å; E104-M108 WeakPolarHBondContact O-CG 3.35Å; E104-M108 PolarHBondContact O-N 2.91Å
105G96.9Very high93.9Very high52 Ų5274.6 Ų74.654%0.53639%0.392SS..Hα-helixtrans-58.3-48.417600000112.2I103 I107 M108 E109I103-G105 VanDerWaalsContact C-N 3.31Å; I103-G105 PolarHBondContact O-N 2.81Å; G105-I107 VanDerWaalsContact C-N 3.3Å; G105-I107 PolarHBondContact O-N 3.43Å; G105-M108 PolarHBondContact O-N 2.88Å; G105-E109 PolarHBondContact O-N 2.74Å
106D97.8Very high93.9Very high39 Ų3976 Ų7621%0.20940%0.395CS..Hα-helixtrans-61.8-38.9177.1-63.8-54.8000111.5L83 K92 Y94 I103 E104 L110L83-D106 HydrophobicContact CD2-CB 3.84Å; K92-D106 IonicContact NZ-OD1 3.98Å; K92-D106 PolarHBondContact NZ-OD1 2.9Å; K92-D106 IonicContact NZ-OD2 2.73Å; K92-D106 PolarHBondContact NZ-OD2 3.23Å; Y94-D106 WeakPolarHBondContact CE1-OD2 3.49Å; Y94-D106 VanDerWaalsContact OH-CB 3.23Å; Y94-D106 WeakPolarHBondContact OH-CB 3.39Å; Y94-D106 PolarHBondContact OH-OD2 3.04Å; I103-D106 PolarHBondContact O-N 3.25Å; E104-D106 PolarHBondContact O-N 3.36Å; D106-L110 WeakPolarHBondContact O-CG 3.36Å; D106-L110 PolarHBondContact O-N 3.38Å
107I97.6Very high93.8Very high7 Ų778.2 Ų78.24%0.03640%0.404CS..Hα-helixtrans-63.8-49.1176.2-69.1166000110.3M1 L5 L10 L83 I103 E104 G105 E109 L110 L111M1-I107 HydrophobicContact CE-CD1 3.98Å; M1-I107 HydrophobicContact SD-CD1 3.76Å; L5-I107 HydrophobicContact CD1-CG2 4.03Å; L10-I107 HydrophobicContact CD1-CD1 4.34Å; L10-I107 HydrophobicContact CD1-CG2 3.89Å; L10-I107 HydrophobicContact CD2-CD1 4.42Å; L10-I107 HydrophobicContact CD2-CG2 4.24Å; L10-I107 HydrophobicContact CG-CG2 4.45Å; L83-I107 HydrophobicContact CD1-CG1 3.87Å; L83-I107 HydrophobicContact CD2-CG1 4.37Å; I103-I107 HydrophobicContact CD1-CD1 3.95Å; I103-I107 HydrophobicContact CG1-CD1 3.96Å; I103-I107 WeakPolarHBondContact O-CG1 3.48Å; I103-I107 PolarHBondContact O-N 2.9Å; I103-I107 VanDerWaalsContact O-N 3.15Å; E104-I107 WeakPolarHBondContact O-CB 3.45Å; E104-I107 PolarHBondContact O-N 2.95Å; G105-I107 VanDerWaalsContact C-N 3.3Å; G105-I107 PolarHBondContact O-N 3.43Å; I107-E109 VanDerWaalsContact C-N 3.32Å; I107-E109 PolarHBondContact O-N 3.04Å; I107-L110 PolarHBondContact O-N 2.57Å; I107-L111 HydrophobicContact CG2-CD1 3.69Å; I107-L111 HydrophobicContact CG2-CG 4.13Å; I107-L111 VanDerWaalsContact O-CG 3.3Å; I107-L111 WeakPolarHBondContact O-CG 3.35Å; I107-L111 PolarHBondContact O-N 3.25Å
108M96.2Very high93.7Very high35 Ų3575.1 Ų75.117%0.17238%0.381CS..Hα-helixtrans-61.7-41.6-178.2-74-62.4-57.600111.5L5 K8 E104 G105 L110 L111 E112L5-M108 HydrophobicContact CD1-SD 4.17Å; L5-M108 HydrophobicContact CD2-SD 3.44Å; L5-M108 WeakPolarHBondContact CD2-SD 3.34Å; L5-M108 HydrophobicContact CG-SD 4.47Å; K8-M108 HydrophobicContact CD-CE 4.37Å; E104-M108 HydrophobicContact CG-CG 4.15Å; E104-M108 WeakPolarHBondContact O-CB 3.09Å; E104-M108 VanDerWaalsContact O-CG 3.31Å; E104-M108 WeakPolarHBondContact O-CG 3.35Å; E104-M108 PolarHBondContact O-N 2.91Å; G105-M108 PolarHBondContact O-N 2.88Å; M108-L110 VanDerWaalsContact C-N 3.28Å; M108-L110 PolarHBondContact O-N 2.85Å; M108-L111 PolarHBondContact O-N 2.89Å; M108-L111 VanDerWaalsContact O-N 3.13Å; M108-L111 HydrophobicContact SD-CD1 4.42Å; M108-E112 HydrophobicContact CE-CG 4.46Å; M108-E112 WeakPolarHBondContact CE-OE1 3.02Å; M108-E112 WeakPolarHBondContact O-CB 3.43Å; M108-E112 WeakPolarHBondContact O-CG 3.49Å; M108-E112 PolarHBondContact O-N 2.93Å
109E96.7Very high93.5Very high102 Ų10277.6 Ų77.648%0.47739%0.391SS..Hα-helixtrans-55.9-43.5175.1-168.1-165.914700111.7G105 I107 K113G105-E109 PolarHBondContact O-N 2.74Å; I107-E109 VanDerWaalsContact C-N 3.32Å; I107-E109 PolarHBondContact O-N 3.04Å; E109-K113 WeakPolarHBondContact O-CG 3.28Å; E109-K113 PolarHBondContact O-N 3.47Å; E109-K113 WeakPolarHBondContact OE1-CE 3.41Å; E109-K113 IonicContact OE1-NZ 2.84Å; E109-K113 PolarHBondContact OE1-NZ 3.46Å
110L97Very high93.2Very high37 Ų3780.3 Ų80.319%0.19440%0.397CS..Hα-helixtrans-72.5-33.1177.7-65.3178000113.5L83 D85 V91 D106 I107 M108 E112 K113L83-L110 HydrophobicContact CD1-CD1 4.06Å; L83-L110 HydrophobicContact CD2-CD1 3.52Å; L83-L110 HydrophobicContact CG-CD1 3.6Å; D85-L110 HydrophobicContact CB-CD1 4.4Å; D85-L110 HydrophobicContact CB-CD2 4.47Å; V91-L110 HydrophobicContact CG2-CD1 3.74Å; D106-L110 WeakPolarHBondContact O-CG 3.36Å; D106-L110 PolarHBondContact O-N 3.38Å; I107-L110 PolarHBondContact O-N 2.57Å; M108-L110 VanDerWaalsContact C-N 3.28Å; M108-L110 PolarHBondContact O-N 2.85Å; L110-E112 VanDerWaalsContact C-N 3.31Å; L110-K113 HydrophobicContact CD2-CD 4.47Å
111L95.3Very high93.1Very high27 Ų2781.4 Ų81.414%0.14140%0.395CS..Hα-helixtrans-73-26178.8-67.1177.2000112.6L5 K8 L10 I107 M108L5-L111 HydrophobicContact CB-CD1 4.42Å; K8-L111 HydrophobicContact CB-CD1 3.99Å; K8-L111 WeakPolarHBondContact O-CD2 2.98Å; L10-L111 HydrophobicContact CB-CD1 4.27Å; I107-L111 HydrophobicContact CG2-CD1 3.69Å; I107-L111 HydrophobicContact CG2-CG 4.13Å; I107-L111 VanDerWaalsContact O-CG 3.3Å; I107-L111 WeakPolarHBondContact O-CG 3.35Å; I107-L111 PolarHBondContact O-N 3.25Å; M108-L111 PolarHBondContact O-N 2.89Å; M108-L111 VanDerWaalsContact O-N 3.13Å; M108-L111 HydrophobicContact SD-CD1 4.42Å
112E93.8Very high93Very high126 Ų12675.1 Ų75.159%0.58938%0.376SS*.Hα-helixtrans-91.3-17.1-179.4-68.7176.9173.600113.3M108 L110 K114M108-E112 HydrophobicContact CE-CG 4.46Å; M108-E112 WeakPolarHBondContact CE-OE1 3.02Å; M108-E112 WeakPolarHBondContact O-CB 3.43Å; M108-E112 WeakPolarHBondContact O-CG 3.49Å; M108-E112 PolarHBondContact O-N 2.93Å; L110-E112 VanDerWaalsContact C-N 3.31Å; E112-K114 PolarHBondContact O-N 3.4Å
113K85.5Confident92.7Very high114 Ų11471.8 Ų71.850%0.49636%0.356SS..  trans-63.7118.1169.4-81.6173.6-174.7168.60109.8E109 L110E109-K113 WeakPolarHBondContact O-CG 3.28Å; E109-K113 PolarHBondContact O-N 3.47Å; E109-K113 WeakPolarHBondContact OE1-CE 3.41Å; E109-K113 IonicContact OE1-NZ 2.84Å; E109-K113 PolarHBondContact OE1-NZ 3.46Å; L110-K113 HydrophobicContact CD2-CD 4.47Å
114K61.1Low92.2Very high272 Ų27276.9 Ų76.9100%1.18338%0.381SS*.  trans-79.50175.9-69.5-172.1179.4-177.80111.3E112E112-K114 PolarHBondContact O-N 3.4Å

Retrieved 114 of 114 residues in 143.2 ms (Link to these results)

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