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thioredoxin-dependent peroxiredoxin

Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively.

AlphaFold DB (Q9V3P0), UniProt , Accession X2JF59, Species DROME (Drosophila melanogaster, Fruit fly), Gene Prx2, Length 194 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
1M88.4Confident97.2Very high121 Ų12179.1 Ų79.160%0.59643%0.426SS*.  01370-68.7-56.2-79.800110.2V113 F126 I137 V139M1-V113 HydrophobicContact SD-CG1 4.37Å; M1-F126 HydrophobicContact CE-CE1 4.22Å; M1-F126 HydrophobicContact CE-CZ 4.32Å; M1-I137 HydrophobicContact CE-CD1 4.3Å; M1-I137 HydrophobicContact CE-CG2 3.27Å; M1-V139 HydrophobicContact CE-CG2 3.52Å; M1-V139 HydrophobicContact SD-CG2 4.5Å
2P96.1Very high97.3Very high18 Ų1878.6 Ų78.612%0.11744%0.44CS..PPolyproline II helixtrans-69.215817529.8-36.5000111.5P9 Y111 F126 L134 I137P2-P9 HydrophobicContact CB-CG 3.72Å; P2-P9 HydrophobicContact CG-CG 4.49Å; P2-Y111 VanDerWaalsContact CD-C 3.49Å; P2-Y111 WeakPolarHBondContact CD-O 3.5Å; P2-Y111 HydrophobicContact CG-CD1 4.28Å; P2-F126 HydrophobicContact CG-CD1 4.21Å; P2-F126 HydrophobicContact CG-CE1 3.69Å; P2-L134 HydrophobicContact CB-CD2 3.79Å; P2-L134 HydrophobicContact CG-CD2 3.57Å; P2-I137 HydrophobicContact CG-CD1 4.39Å; P2-I137 WeakPolarHBondContact O-CD1 3.2Å
3Q97.6Very high97.4Very high136 Ų13674.2 Ų74.264%0.63642%0.423SS*.PPolyproline II helixtrans-89.3135.5-174.9-65.7-176.8-11.800111.9K6Q3-K6 HydrophobicContact CB-CB 4.1Å; Q3-K6 HydrophobicContact CB-CG 3.69Å
4L98.2Very high97.5Very high91 Ų9171.7 Ų71.748%0.47641%0.41SS..THydrogen-bonded Turntrans-64.1151168.9-64.9176.9000110.9K6 L134 I137L4-K6 PolarHBondContact O-N 3.13Å; L4-K6 VanDerWaalsContact O-N 3.12Å; L4-L134 HydrophobicContact CD2-CD2 4.48Å; L4-L134 HydrophobicContact CD2-CG 4.2Å; L4-I137 HydrophobicContact CD2-CD1 4.1Å; L4-I137 HydrophobicContact CD2-CG1 3.93Å; L4-I137 HydrophobicContact CG-CD1 4.45Å
5Q97.2Very high97.6Very high167 Ų16766.9 Ų66.978%0.7838%0.383SS*.THydrogen-bonded Turntrans61.412.2-179-49.5177.53100114.6L134Q5-L134 PolarHBondContact N-O 2.94Å
6K98.4Very high97.6Very high113 Ų11362.8 Ų62.849%0.49136%0.359SS..SBendtrans-112.1160172-59.8-58-179-175.80109.7Q3 L4 A8 N133 L134Q3-K6 HydrophobicContact CB-CB 4.1Å; Q3-K6 HydrophobicContact CB-CG 3.69Å; L4-K6 PolarHBondContact O-N 3.13Å; L4-K6 VanDerWaalsContact O-N 3.12Å; K6-A8 PolarHBondContact O-N 3.08Å; K6-N133 CarbonylContact O-C 3.58Å; K6-N133 VanDerWaalsContact O-CA 3.31Å; K6-N133 WeakPolarHBondContact O-CA 3.15Å; K6-L134 PolarHBondContact O-N 2.86Å
7P98.6Very high97.7Very high99 Ų9960.6 Ų60.664%0.64335%0.347SS*.BIsolated β-bridgetrans-50.7132170.1-27.535.9000110.6Q132P7-Q132 WeakPolarHBondContact CA-O 3.39Å
8A98.8Very high97.6Very high8 Ų864.5 Ų64.57%0.06637%0.367CS..PPolyproline II helixtrans-63.4146.3174.900000110K6 A10 L26 I128 Q132 L134K6-A8 PolarHBondContact O-N 3.08Å; A8-A10 PolarHBondContact O-N 2.94Å; A8-L26 HydrophobicContact CB-CD2 4.08Å; A8-I128 HydrophobicContact CB-CD1 3.74Å; A8-I128 HydrophobicContact CB-CG1 3.9Å; A8-I128 HydrophobicContact CB-CG2 4.05Å; A8-Q132 PolarHBondContact N-O 3.31Å; A8-L134 HydrophobicContact CB-CB 4.37Å
9P98.7Very high97.4Very high30 Ų3063.1 Ų63.120%0.19537%0.368CS..PPolyproline II helixtrans-54.5129.3177.3-23.432000111.4P2 F11 D110 Y111P2-P9 HydrophobicContact CB-CG 3.72Å; P2-P9 HydrophobicContact CG-CG 4.49Å; P9-F11 PolarHBondContact O-N 3.41Å; P9-D110 HydrophobicContact CB-CB 3.95Å; P9-Y111 HydrophobicContact CB-CD2 4.15Å; P9-Y111 HydrophobicContact CB-CE2 3.87Å; P9-Y111 HydrophobicContact CG-CD2 4.27Å; P9-Y111 HydrophobicContact CG-CE2 4.21Å; P9-Y111 WeakPolarHBondContact O-CE2 3.43Å; P9-Y111 PolarHBondContact O-OH 2.85Å; P9-Y111 VanDerWaalsContact O-OH 3.14Å
10A98.6Very high97.4Very high77 Ų7764.5 Ų64.564%0.63638%0.377SS*.PPolyproline II helixtrans-66.2132.8179.700000110.7A8A8-A10 PolarHBondContact O-N 2.94Å
11F98.7Very high97.5Very high10 Ų1065.7 Ų65.74%0.04438%0.378CS..  trans-125.4152.9171.268.3-101.2000111P9 K25 L26 L34 L36 I69 L100 V107 Y111P9-F11 PolarHBondContact O-N 3.41Å; F11-K25 CarbonylContact O-C 3.58Å; F11-K25 WeakPolarHBondContact O-CA 3.48Å; F11-K25 WeakPolarHBondContact O-CB 3.48Å; F11-L26 HydrophobicContact CD1-CB 3.79Å; F11-L26 HydrophobicContact CD1-CD1 4.45Å; F11-L26 HydrophobicContact CD1-CG 4.47Å; F11-L26 HydrophobicContact CE1-CB 3.67Å; F11-L26 HydrophobicContact CE1-CD1 3.72Å; F11-L26 HydrophobicContact CE1-CG 4.16Å; F11-L26 HydrophobicContact CE2-CB 4.43Å; F11-L26 HydrophobicContact CG-CB 4.24Å; F11-L26 HydrophobicContact CZ-CB 3.99Å; F11-L26 HydrophobicContact CZ-CD1 4.25Å; F11-L26 PolarHBondContact O-N 3.47Å; F11-L34 HydrophobicContact CE1-CD2 4.27Å; F11-L34 HydrophobicContact CZ-CD2 4.09Å; F11-L36 HydrophobicContact CD1-CD2 4.1Å; F11-L36 HydrophobicContact CE1-CD2 3.87Å; F11-I69 HydrophobicContact CE2-CD1 4.32Å; F11-I69 HydrophobicContact CZ-CD1 3.91Å; F11-L100 HydrophobicContact CD2-CD2 3.76Å; F11-L100 HydrophobicContact CE2-CD2 4.04Å; F11-L100 HydrophobicContact CG-CD2 4.44Å; F11-V107 HydrophobicContact CB-CB 4.43Å; F11-V107 HydrophobicContact CB-CG1 3.65Å; F11-V107 HydrophobicContact CB-CG2 3.88Å; F11-V107 HydrophobicContact CG-CG1 4.24Å; F11-Y111 HydrophobicContact CD1-CE2 4.12Å
12A98.5Very high98Very high73 Ų7365.7 Ų65.760%0.60338%0.375SS*.EExtended strand (participates in β ladder)trans-149.7144.1168.600000108.2I24 K25A12-I24 CarbonylContact C-O 3.48Å; A12-I24 VanDerWaalsContact CA-O 3.31Å; A12-I24 WeakPolarHBondContact CA-O 3.5Å; A12-K25 HydrophobicContact CB-CB 3.76Å
13G98.4Very high98.1Very high21 Ų2170.2 Ų70.222%0.21640%0.398CS..EExtended strand (participates in β ladder)trans176.1172.5177.400000112.4D23 I24G13-D23 WeakPolarHBondContact O-CA 3.43Å; G13-I24 PolarHBondContact N-O 2.87Å; G13-I24 PolarHBondContact O-N 3.12Å
14T98.8Very high98.1Very high40 Ų4064.1 Ų64.125%0.24537%0.37CS..EExtended strand (participates in β ladder)trans-79.5130.2177.3-53.40000109.8F21 D23 Q76 A101T14-F21 HydrophobicContact CG2-CB 3.99Å; T14-D23 WeakPolarHBondContact CA-OD1 3.46Å; T14-D23 WeakPolarHBondContact CB-OD1 3.25Å; T14-D23 PolarHBondContact OG1-OD1 2.87Å; T14-Q76 HydrophobicContact CG2-CB 4.18Å; T14-Q76 HydrophobicContact CG2-CG 4.01Å; T14-A101 WeakPolarHBondContact O-CB 3.46Å; T14-A101 PolarHBondContact O-N 2.81Å
15A98.8Very high98.2Very high0 Ų064.5 Ų64.50%037%0.368CS..EExtended strand (participates in β ladder)trans-120.2157.617400000111.2V17 F21 K22 I24 P98 L99 L100A15-V17 HydrophobicContact CB-CG2 4.16Å; A15-F21 WeakPolarHBondContact O-CA 3.41Å; A15-K22 PolarHBondContact N-O 3.32Å; A15-K22 PolarHBondContact O-N 3.35Å; A15-I24 HydrophobicContact CB-CD1 3.55Å; A15-I24 HydrophobicContact CB-CG1 3.82Å; A15-I24 HydrophobicContact CB-CG2 4.48Å; A15-P98 HydrophobicContact CB-CB 4.28Å; A15-L99 CarbonylContact C-O 3.54Å; A15-L99 WeakPolarHBondContact CA-O 3.5Å; A15-L99 WeakPolarHBondContact CB-O 3.35Å; A15-L100 HydrophobicContact CB-CB 4.43Å; A15-L100 HydrophobicContact CB-CD1 4.37Å
16V98.7Very high98.3Very high1 Ų157 Ų571%0.00633%0.333CS..EExtended strand (participates in β ladder)trans-87.8117.2163.8-171.20000108.2V20 F21 Q76 H79 L80 I83 P98 L99V16-V20 WeakPolarHBondContact CA-O 3.16Å; V16-F21 HydrophobicContact CG2-CD1 4.04Å; V16-F21 HydrophobicContact CG2-CE1 3.99Å; V16-Q76 HydrophobicContact CG2-CB 4.27Å; V16-Q76 WeakPolarHBondContact CG2-O 3.24Å; V16-H79 HydrophobicContact CB-CB 4.48Å; V16-H79 HydrophobicContact CG2-CB 3.63Å; V16-L80 HydrophobicContact CG1-CD1 4.12Å; V16-L80 HydrophobicContact CG2-CB 4.26Å; V16-I83 HydrophobicContact CB-CD1 3.96Å; V16-I83 HydrophobicContact CG1-CD1 3.58Å; V16-P98 WeakPolarHBondContact O-CA 3.43Å; V16-L99 PolarHBondContact N-O 3.12Å; V16-L99 PolarHBondContact O-N 3.28Å; V16-L99 VanDerWaalsContact O-N 3.12Å
17V98.2Very high98.3Very high25 Ų2554.5 Ų54.515%0.15233%0.329CS..EExtended strand (participates in β ladder)trans-126.8118.3179.6-176.10000107.8A15 G19 V20 K22 I24 P98A15-V17 HydrophobicContact CB-CG2 4.16Å; V17-G19 PolarHBondContact O-N 3.3Å; V17-V20 PolarHBondContact N-O 3.14Å; V17-V20 WeakPolarHBondContact O-CG2 3.45Å; V17-V20 PolarHBondContact O-N 2.88Å; V17-K22 HydrophobicContact CB-CB 4.34Å; V17-K22 HydrophobicContact CG2-CB 4.12Å; V17-K22 HydrophobicContact CG2-CD 4.45Å; V17-I24 HydrophobicContact CG2-CG2 4.45Å; V17-P98 HydrophobicContact CG2-CB 3.89Å; V17-P98 HydrophobicContact CG2-CG 4.07Å
18N95.5Very high98.3Very high131 Ų13153.9 Ų53.970%0.70132%0.321SS*.THydrogen-bonded Turntrans50.440.5-177.6-59.1-24.5000113.1V20N18-V20 VanDerWaalsContact C-N 3.29Å; N18-V20 PolarHBondContact O-N 3.13Å
19G95.3Very high98.2Very high38 Ų3854.8 Ų54.839%0.39232%0.323SS..THydrogen-bonded Turntrans77.23.3178.700000115.9V17V17-G19 PolarHBondContact O-N 3.3Å
20V97.4Very high98.2Very high91 Ų9160.6 Ų60.655%0.55235%0.345SS*.EExtended strand (participates in β ladder)trans-117.6153176.3-60.70000112V16 V17 N18V16-V20 WeakPolarHBondContact CA-O 3.16Å; V17-V20 PolarHBondContact N-O 3.14Å; V17-V20 WeakPolarHBondContact O-CG2 3.45Å; V17-V20 PolarHBondContact O-N 2.88Å; N18-V20 VanDerWaalsContact C-N 3.29Å; N18-V20 PolarHBondContact O-N 3.13Å
21F98.5Very high98.2Very high90 Ų9058.8 Ų58.840%0.39533%0.334SS..EExtended strand (participates in β ladder)trans-75.9127172.6-57.2-31.3000110.1T14 A15 V16 Q76 F77 L80T14-F21 HydrophobicContact CG2-CB 3.99Å; A15-F21 WeakPolarHBondContact O-CA 3.41Å; V16-F21 HydrophobicContact CG2-CD1 4.04Å; V16-F21 HydrophobicContact CG2-CE1 3.99Å; F21-Q76 HydrophobicContact CD1-CB 3.96Å; F21-Q76 HydrophobicContact CD1-CG 3.84Å; F21-Q76 HydrophobicContact CD2-CG 4.36Å; F21-Q76 HydrophobicContact CE1-CB 3.9Å; F21-Q76 HydrophobicContact CE1-CG 3.74Å; F21-Q76 WeakPolarHBondContact CE1-O 3.43Å; F21-Q76 HydrophobicContact CE2-CG 4.27Å; F21-Q76 HydrophobicContact CG-CG 4.17Å; F21-Q76 HydrophobicContact CZ-CG 3.98Å; F21-F77 AromaticContact CE2-CD1 3.89Å; F21-F77 HydrophobicContact CE2-CD1 3.89Å; F21-F77 AromaticContact CE2-CE1 3.63Å; F21-F77 HydrophobicContact CE2-CE1 3.63Å; F21-F77 HydrophobicContact CE2-CZ 4.44Å; F21-F77 AromaticContact CZ-CD1 3.69Å; F21-F77 HydrophobicContact CZ-CD1 3.69Å; F21-F77 AromaticContact CZ-CE1 3.95Å; F21-F77 HydrophobicContact CZ-CE1 3.95Å; F21-F77 HydrophobicContact CZ-CG 4.44Å; F21-L80 HydrophobicContact CE1-CB 4Å; F21-L80 HydrophobicContact CE1-CD2 3.84Å; F21-L80 HydrophobicContact CZ-CB 4.41Å; F21-L80 HydrophobicContact CZ-CD2 3.76Å
22K98.6Very high98.2Very high120 Ų12061.9 Ų61.952%0.52235%0.347SS..EExtended strand (participates in β ladder)trans-141.7132.7178.7-176.3178.7178.6-1770109.7A15 V17 I24A15-K22 PolarHBondContact N-O 3.32Å; A15-K22 PolarHBondContact O-N 3.35Å; V17-K22 HydrophobicContact CB-CB 4.34Å; V17-K22 HydrophobicContact CG2-CB 4.12Å; V17-K22 HydrophobicContact CG2-CD 4.45Å; K22-I24 HydrophobicContact CG-CG2 4.45Å
23D98.6Very high98.3Very high114 Ų11458.7 Ų58.761%0.6132%0.32SS*.EExtended strand (participates in β ladder)trans-74.1130.6170.3-67.4-23000110G13 T14G13-D23 WeakPolarHBondContact O-CA 3.43Å; T14-D23 WeakPolarHBondContact CA-OD1 3.46Å; T14-D23 WeakPolarHBondContact CB-OD1 3.25Å; T14-D23 PolarHBondContact OG1-OD1 2.87Å
24I98.7Very high98.3Very high7 Ų757.8 Ų57.84%0.03631%0.31CS..EExtended strand (participates in β ladder)trans-128.1153.217664171.8000109.3A12 G13 A15 V17 K22 I69 P98 L100A12-I24 CarbonylContact C-O 3.48Å; A12-I24 VanDerWaalsContact CA-O 3.31Å; A12-I24 WeakPolarHBondContact CA-O 3.5Å; G13-I24 PolarHBondContact N-O 2.87Å; G13-I24 PolarHBondContact O-N 3.12Å; A15-I24 HydrophobicContact CB-CD1 3.55Å; A15-I24 HydrophobicContact CB-CG1 3.82Å; A15-I24 HydrophobicContact CB-CG2 4.48Å; V17-I24 HydrophobicContact CG2-CG2 4.45Å; K22-I24 HydrophobicContact CG-CG2 4.45Å; I24-I69 HydrophobicContact CD1-CD1 4.18Å; I24-I69 HydrophobicContact CD1-CG2 4.38Å; I24-P98 HydrophobicContact CD1-CB 4.1Å; I24-L100 HydrophobicContact CD1-CB 4.42Å; I24-L100 HydrophobicContact CD1-CD1 4.22Å; I24-L100 HydrophobicContact CG1-CD1 3.99Å
25K98.8Very high98.3Very high100 Ų10055.9 Ų55.944%0.43530%0.298SS..EExtended strand (participates in β ladder)trans-142.8156.9174.953.4-179.7177.9-1780110.6F11 A12 S27 D28 Y29F11-K25 CarbonylContact O-C 3.58Å; F11-K25 WeakPolarHBondContact O-CA 3.48Å; F11-K25 WeakPolarHBondContact O-CB 3.48Å; A12-K25 HydrophobicContact CB-CB 3.76Å; K25-S27 WeakPolarHBondContact CD-OG 3.36Å; K25-S27 WeakPolarHBondContact CE-OG 3.41Å; K25-S27 WeakPolarHBondContact CG-OG 3.33Å; K25-S27 PolarHBondContact O-N 3.43Å; K25-S27 VanDerWaalsContact O-N 3.1Å; K25-D28 WeakPolarHBondContact CE-OD1 3.27Å; K25-D28 WeakPolarHBondContact CG-OD1 3.26Å; K25-D28 VanDerWaalsContact CG-OD2 3.25Å; K25-D28 WeakPolarHBondContact CG-OD2 3.44Å; K25-D28 PolarHBondContact N-OD2 3.03Å; K25-D28 VanDerWaalsContact O-CB 3.31Å; K25-D28 WeakPolarHBondContact O-CB 3.31Å; K25-D28 PolarHBondContact O-N 2.5Å; K25-Y29 WeakPolarHBondContact O-CD2 3.18Å
26L98.8Very high98.3Very high10 Ų1055.9 Ų55.95%0.05230%0.298CS..G310 helixtrans-52.1-38.4-179.3177.158.2000112.4A8 F11 D28 Y29 L34 I128 Q132A8-L26 HydrophobicContact CB-CD2 4.08Å; F11-L26 HydrophobicContact CD1-CB 3.79Å; F11-L26 HydrophobicContact CD1-CD1 4.45Å; F11-L26 HydrophobicContact CD1-CG 4.47Å; F11-L26 HydrophobicContact CE1-CB 3.67Å; F11-L26 HydrophobicContact CE1-CD1 3.72Å; F11-L26 HydrophobicContact CE1-CG 4.16Å; F11-L26 HydrophobicContact CE2-CB 4.43Å; F11-L26 HydrophobicContact CG-CB 4.24Å; F11-L26 HydrophobicContact CZ-CB 3.99Å; F11-L26 HydrophobicContact CZ-CD1 4.25Å; F11-L26 PolarHBondContact O-N 3.47Å; L26-D28 PolarHBondContact O-N 2.82Å; L26-Y29 PolarHBondContact O-N 2.78Å; L26-Y29 VanDerWaalsContact O-N 3.17Å; L26-L34 HydrophobicContact CD1-CD2 3.72Å; L26-I128 HydrophobicContact CD1-CD1 3.98Å; L26-I128 HydrophobicContact CD1-CG2 4.45Å; L26-Q132 PolarHBondContact O-NE2 3.34Å
27S98.5Very high98.3Very high60 Ų6055.9 Ų55.942%0.4230%0.298SS..G310 helixtrans-63.5-20.4179.162.90000114.9K25 Y29 K30 Q132K25-S27 WeakPolarHBondContact CD-OG 3.36Å; K25-S27 WeakPolarHBondContact CE-OG 3.41Å; K25-S27 WeakPolarHBondContact CG-OG 3.33Å; K25-S27 PolarHBondContact O-N 3.43Å; K25-S27 VanDerWaalsContact O-N 3.1Å; S27-Y29 PolarHBondContact O-N 2.97Å; S27-K30 PolarHBondContact O-N 3.23Å; S27-Q132 VanDerWaalsContact CA-NE2 3.35Å
28D98.6Very high98.3Very high86 Ų8654.7 Ų54.746%0.4629%0.291SS..G310 helixtrans-69-17.3177.7-58.2-23.2000112K25 L26K25-D28 WeakPolarHBondContact CE-OD1 3.27Å; K25-D28 WeakPolarHBondContact CG-OD1 3.26Å; K25-D28 VanDerWaalsContact CG-OD2 3.25Å; K25-D28 WeakPolarHBondContact CG-OD2 3.44Å; K25-D28 PolarHBondContact N-OD2 3.03Å; K25-D28 VanDerWaalsContact O-CB 3.31Å; K25-D28 WeakPolarHBondContact O-CB 3.31Å; K25-D28 PolarHBondContact O-N 2.5Å; L26-D28 PolarHBondContact O-N 2.82Å
29Y98.6Very high98.5Very high27 Ų2748.4 Ų48.411%0.10626%0.257CS..G310 helixtrans-101.77.1-178.2-60.4-90.1000113.1K25 L26 S27 G31 K32 L34 E67 I69K25-Y29 WeakPolarHBondContact O-CD2 3.18Å; L26-Y29 PolarHBondContact O-N 2.78Å; L26-Y29 VanDerWaalsContact O-N 3.17Å; S27-Y29 PolarHBondContact O-N 2.97Å; Y29-G31 PolarHBondContact O-N 3.37Å; Y29-K32 WeakPolarHBondContact O-CB 3.42Å; Y29-K32 PolarHBondContact O-N 3.33Å; Y29-L34 HydrophobicContact CD1-CD1 4.07Å; Y29-L34 HydrophobicContact CD2-CD2 4.23Å; Y29-L34 HydrophobicContact CE1-CD1 4.33Å; Y29-L34 HydrophobicContact CG-CD1 4.32Å; Y29-L34 HydrophobicContact CG-CD2 4.11Å; Y29-E67 HydrophobicContact CD1-CB 3.75Å; Y29-E67 HydrophobicContact CD1-CG 3.87Å; Y29-E67 HydrophobicContact CE1-CB 3.77Å; Y29-E67 HydrophobicContact CE1-CG 3.99Å; Y29-I69 HydrophobicContact CD2-CD1 4.19Å; Y29-I69 HydrophobicContact CE1-CD1 4.04Å; Y29-I69 HydrophobicContact CE1-CG1 4.38Å; Y29-I69 HydrophobicContact CE2-CD1 3.51Å; Y29-I69 VanDerWaalsContact CZ-CD1 3.42Å; Y29-I69 WeakPolarHBondContact OH-CD1 3.38Å
30K98.4Very high98.6Very high152 Ų15247 Ų4766%0.66124%0.241SC*.THydrogen-bonded Turntrans-57.9136.7176.9-173.4175.3-178.7177.40110.9S27 K32 Q132S27-K30 PolarHBondContact O-N 3.23Å; K30-K32 VanDerWaalsContact C-N 3.29Å; K30-Q132 HydrophobicContact CB-CG 4.41Å; K30-Q132 HydrophobicContact CG-CG 4.39Å
31G98.6Very high98.5Very high39 Ų3945.7 Ų45.740%0.40223%0.231SC..THydrogen-bonded Turntrans83.31.1-174.400000114.4Y29 N65 D130Y29-G31 PolarHBondContact O-N 3.37Å; G31-N65 PolarHBondContact O-ND2 3.15Å; G31-D130 PolarHBondContact N-O 2.99Å
32K98.8Very high98.5Very high74 Ų7441.9 Ų41.932%0.32221%0.214SC..SBendtrans-123.9151.1171.9-55.9-169.7173.2178.30110Y29 K30 N65 E67 D130Y29-K32 WeakPolarHBondContact O-CB 3.42Å; Y29-K32 PolarHBondContact O-N 3.33Å; K30-K32 VanDerWaalsContact C-N 3.29Å; K32-N65 WeakPolarHBondContact CG-OD1 3.35Å; K32-E67 HydrophobicContact CD-CG 3.71Å; K32-E67 IonicContact NZ-OE1 3.61Å; K32-E67 PolarHBondContact NZ-OE1 2.78Å; K32-D130 WeakPolarHBondContact O-CA 3.32Å
33Y98.9Very high98.3Very high7 Ų741.4 Ų41.43%0.02721%0.213CC..EExtended strand (participates in β ladder)trans-67.6149.7160.8-93.2-109.9000109.4N65 C66 E67 I127 I128 D129 D130 R135 V155 F158 Q159 D162Y33-N65 PolarHBondContact N-O 3.48Å; Y33-C66 CarbonylContact O-C 3.57Å; Y33-C66 VanDerWaalsContact O-CA 3.28Å; Y33-C66 WeakPolarHBondContact O-CA 3.18Å; Y33-E67 PolarHBondContact O-N 3.45Å; Y33-I127 HydrophobicContact CD1-CG2 3.9Å; Y33-I127 HydrophobicContact CE1-CG2 4.15Å; Y33-I128 CarbonylContact C-O 3.55Å; Y33-I128 WeakPolarHBondContact CA-O 3.43Å; Y33-D129 HydrophobicContact CE1-CB 4.01Å; Y33-D129 HydrophobicContact CE2-CB 3.92Å; Y33-D130 HydrophobicContact CD2-CB 4.44Å; Y33-R135 PolarHBondContact OH-NH1 3.42Å; Y33-V155 HydrophobicContact CD1-CG1 4.07Å; Y33-V155 HydrophobicContact CG-CG1 4.35Å; Y33-F158 HydrophobicContact CE1-CB 3.85Å; Y33-F158 WeakPolarHBondContact OH-CB 3.48Å; Y33-Q159 HydrophobicContact CD2-CG 3.93Å; Y33-Q159 HydrophobicContact CE1-CG 4.38Å; Y33-Q159 HydrophobicContact CE2-CG 3.71Å; Y33-Q159 HydrophobicContact CG-CG 4.36Å; Y33-D162 PolarHBondContact OH-OD2 3.08Å
34L98.9Very high97.9Very high2 Ų238 Ų381%0.0120%0.196CC..EExtended strand (participates in β ladder)trans-135.4126.1177.7172.664000110.3F11 L26 Y29 E67 I69 I128F11-L34 HydrophobicContact CE1-CD2 4.27Å; F11-L34 HydrophobicContact CZ-CD2 4.09Å; L26-L34 HydrophobicContact CD1-CD2 3.72Å; Y29-L34 HydrophobicContact CD1-CD1 4.07Å; Y29-L34 HydrophobicContact CD2-CD2 4.23Å; Y29-L34 HydrophobicContact CE1-CD1 4.33Å; Y29-L34 HydrophobicContact CG-CD1 4.32Å; Y29-L34 HydrophobicContact CG-CD2 4.11Å; L34-E67 WeakPolarHBondContact CA-O 3.38Å; L34-E67 HydrophobicContact CD1-CB 4.28Å; L34-I69 HydrophobicContact CD1-CB 4.45Å; L34-I69 HydrophobicContact CD1-CD1 3.56Å; L34-I69 HydrophobicContact CD1-CG1 3.75Å; L34-I69 HydrophobicContact CD2-CD1 4.07Å; L34-I69 HydrophobicContact CG-CD1 4.43Å; L34-I128 HydrophobicContact CB-CB 4.29Å; L34-I128 HydrophobicContact CD2-CD1 4.18Å; L34-I128 PolarHBondContact N-O 2.99Å; L34-I128 PolarHBondContact O-N 3.48Å
35V98.9Very high97.2Very high0 Ų047 Ų470%024%0.235CC..EExtended strand (participates in β ladder)trans-94.5112163.3177.20000108F54 F61 E67 V68 I69 L125 F126 I127 T151 V155V35-F54 HydrophobicContact CG1-CE1 4.43Å; V35-F61 HydrophobicContact CG2-CD1 4.35Å; V35-F61 HydrophobicContact CG2-CE1 4.12Å; V35-E67 PolarHBondContact N-O 2.93Å; V35-V68 HydrophobicContact CB-CB 4.49Å; V35-V68 HydrophobicContact CB-CG1 4.23Å; V35-V68 HydrophobicContact CB-CG2 4.2Å; V35-V68 HydrophobicContact CG1-CG1 4.23Å; V35-V68 CarbonylContact O-C 3.4Å; V35-V68 WeakPolarHBondContact O-CA 3.34Å; V35-I69 PolarHBondContact O-N 3.09Å; V35-L125 HydrophobicContact CG1-CD1 4.04Å; V35-L125 HydrophobicContact CG1-CD2 4.33Å; V35-L125 HydrophobicContact CG1-CG 4.05Å; V35-F126 WeakPolarHBondContact CA-O 3.33Å; V35-I127 HydrophobicContact CG2-CG1 4.5Å; V35-T151 HydrophobicContact CG1-CG2 3.86Å; V35-T151 HydrophobicContact CG2-CG2 3.78Å; V35-V155 HydrophobicContact CG2-CG2 3.89Å
36L98.9Very high96.4Very high0 Ų044.1 Ų44.10%023%0.226CC..EExtended strand (participates in β ladder)trans-103.6120.7169.1172.964.5000108.2F11 F38 I69 C71 Y111 L125 F126F11-L36 HydrophobicContact CD1-CD2 4.1Å; F11-L36 HydrophobicContact CE1-CD2 3.87Å; L36-F38 HydrophobicContact CD2-CE2 3.85Å; L36-F38 HydrophobicContact CD2-CZ 4.05Å; L36-F38 HydrophobicContact CG-CE2 3.95Å; L36-F38 HydrophobicContact CG-CZ 4.43Å; L36-I69 HydrophobicContact CD1-CB 4.1Å; L36-I69 HydrophobicContact CD1-CG2 3.95Å; L36-C71 HydrophobicContact CD1-CB 4.06Å; L36-Y111 HydrophobicContact CD2-CD1 4.22Å; L36-Y111 HydrophobicContact CD2-CD2 4.38Å; L36-Y111 HydrophobicContact CD2-CE1 3.68Å; L36-Y111 HydrophobicContact CD2-CE2 3.87Å; L36-Y111 VanDerWaalsContact CD2-CZ 3.46Å; L36-L125 WeakPolarHBondContact O-CA 3.4Å; L36-F126 PolarHBondContact N-O 3.34Å; L36-F126 PolarHBondContact O-N 2.98Å
37F98.9Very high95.7Very high0 Ų043.7 Ų43.70%022%0.224CC..EExtended strand (participates in β ladder)trans-125.9134.9176.777.8-87.6000111.6Y39 I51 F54 V68 I69 G70 C71 I97 G124 L125F37-Y39 HydrophobicContact CE2-CD1 4.07Å; F37-I51 HydrophobicContact CE2-CG1 3.94Å; F37-I51 HydrophobicContact CZ-CG1 4.08Å; F37-F54 HydrophobicContact CD1-CD2 4.08Å; F37-F54 HydrophobicContact CD1-CE2 4.31Å; F37-F54 HydrophobicContact CD1-CG 4.43Å; F37-F54 HydrophobicContact CE1-CB 4.14Å; F37-F54 AromaticContact CE1-CD2 3.86Å; F37-F54 HydrophobicContact CE1-CD2 3.86Å; F37-F54 HydrophobicContact CE1-CG 4.05Å; F37-F54 HydrophobicContact CE2-CD2 4.31Å; F37-F54 HydrophobicContact CG-CD2 4.41Å; F37-F54 HydrophobicContact CG-CE2 4.33Å; F37-F54 HydrophobicContact CZ-CB 4.4Å; F37-F54 AromaticContact CZ-CD2 3.98Å; F37-F54 HydrophobicContact CZ-CD2 3.98Å; F37-F54 HydrophobicContact CZ-CG 4.46Å; F37-V68 HydrophobicContact CD1-CG1 3.91Å; F37-V68 HydrophobicContact CE1-CG1 3.78Å; F37-I69 WeakPolarHBondContact CD1-O 3.48Å; F37-I69 PolarHBondContact N-O 3.48Å; F37-G70 VanDerWaalsContact CE1-CA 3.49Å; F37-G70 CarbonylContact O-C 3.07Å; F37-G70 WeakPolarHBondContact O-CA 3.41Å; F37-C71 PolarHBondContact O-N 2.91Å; F37-I97 HydrophobicContact CE1-CD1 3.87Å; F37-I97 HydrophobicContact CZ-CD1 3.95Å; F37-G124 CarbonylContact C-O 3.53Å; F37-G124 WeakPolarHBondContact CA-O 3.41Å; F37-L125 HydrophobicContact CB-CB 4.16Å; F37-L125 HydrophobicContact CB-CD1 4.1Å; F37-L125 HydrophobicContact CB-CG 4.09Å
38F98.8Very high95.3Very high0 Ų041.3 Ų41.30%021%0.207CC..EExtended strand (participates in β ladder)trans-94.2145.5174.4-63.6-99.5000110.3L36 C71 V107 A108 Y111 V113 P121 G124 F126 R146L36-F38 HydrophobicContact CD2-CE2 3.85Å; L36-F38 HydrophobicContact CD2-CZ 4.05Å; L36-F38 HydrophobicContact CG-CE2 3.95Å; L36-F38 HydrophobicContact CG-CZ 4.43Å; F38-C71 CarbonylContact C-O 3.58Å; F38-C71 WeakPolarHBondContact CA-O 3.19Å; F38-C71 HydrophobicContact CD1-CB 3.88Å; F38-C71 HydrophobicContact CE1-CB 4.04Å; F38-C71 VanDerWaalsContact CE1-SG 3.56Å; F38-C71 HydrophobicContact CG-CB 4.39Å; F38-V107 HydrophobicContact CE1-CB 4.47Å; F38-V107 HydrophobicContact CE1-CG1 4.08Å; F38-V107 HydrophobicContact CZ-CG1 3.87Å; F38-A108 HydrophobicContact CD1-CB 4.16Å; F38-A108 HydrophobicContact CE1-CB 3.95Å; F38-Y111 HydrophobicContact CE2-CD1 4.19Å; F38-Y111 HydrophobicContact CE2-CD2 4.44Å; F38-Y111 AromaticContact CE2-CG 3.9Å; F38-Y111 HydrophobicContact CE2-CG 3.9Å; F38-Y111 HydrophobicContact CZ-CD2 4.05Å; F38-Y111 AromaticContact CZ-CG 3.9Å; F38-Y111 HydrophobicContact CZ-CG 3.9Å; F38-V113 HydrophobicContact CB-CG2 4.25Å; F38-V113 HydrophobicContact CD1-CG2 4.05Å; F38-V113 HydrophobicContact CD2-CG2 3.81Å; F38-V113 HydrophobicContact CE1-CG2 4.31Å; F38-V113 HydrophobicContact CE2-CG2 4.09Å; F38-V113 HydrophobicContact CG-CG2 3.77Å; F38-V113 HydrophobicContact CZ-CG2 4.3Å; F38-P121 HydrophobicContact CB-CB 3.93Å; F38-P121 HydrophobicContact CB-CG 4.17Å; F38-P121 HydrophobicContact CD1-CB 4.19Å; F38-P121 HydrophobicContact CD1-CG 4.44Å; F38-P121 HydrophobicContact CG-CB 4.39Å; F38-G124 PolarHBondContact N-O 2.74Å; F38-F126 HydrophobicContact CD2-CD2 4.04Å; F38-F126 AromaticContact CD2-CE2 3.69Å; F38-F126 HydrophobicContact CD2-CE2 3.69Å; F38-F126 AromaticContact CE2-CD2 3.82Å; F38-F126 HydrophobicContact CE2-CD2 3.82Å; F38-F126 AromaticContact CE2-CE2 3.58Å; F38-F126 HydrophobicContact CE2-CE2 3.58Å; F38-R146 VanDerWaalsContact O-CZ 3.25Å; F38-R146 PolarHBondContact O-NH1 2.6Å; F38-R146 PolarHBondContact O-NH2 3.26Å
39Y98.5Very high95.1Very high0 Ų041.4 Ų41.40%021%0.211CC..  trans-134.5149.717064.4-89.9000109.6F37 D42 C47 I51 C71 S72 H79 W82 L99 P121F37-Y39 HydrophobicContact CE2-CD1 4.07Å; Y39-D42 WeakPolarHBondContact CE2-OD1 3.35Å; Y39-D42 PolarHBondContact OH-OD1 2.82Å; Y39-C47 HydrophobicContact CD2-CB 3.91Å; Y39-C47 HydrophobicContact CG-CB 4.44Å; Y39-I51 HydrophobicContact CD1-CD1 3.79Å; Y39-I51 HydrophobicContact CD1-CG1 4.05Å; Y39-I51 HydrophobicContact CD2-CD1 3.96Å; Y39-I51 HydrophobicContact CE1-CD1 3.61Å; Y39-I51 HydrophobicContact CE1-CG1 4.15Å; Y39-I51 HydrophobicContact CE2-CD1 3.8Å; Y39-I51 HydrophobicContact CG-CD1 3.95Å; Y39-I51 HydrophobicContact CG-CG1 4.41Å; Y39-C71 WeakPolarHBondContact CD1-O 3.41Å; Y39-C71 PolarHBondContact N-O 3.35Å; Y39-S72 VanDerWaalsContact CE2-CB 3.5Å; Y39-S72 WeakPolarHBondContact O-CB 3.29Å; Y39-H79 PolarHBondContact OH-CE1 3.43Å; Y39-H79 PolarHBondContact OH-ND1 3.12Å; Y39-W82 AromaticContact CE2-CZ3 3.81Å; Y39-W82 HydrophobicContact CE2-CZ3 3.81Å; Y39-L99 HydrophobicContact CE1-CD2 4.48Å; Y39-P121 VanDerWaalsContact O-CG 3.29Å; Y39-P121 WeakPolarHBondContact O-CG 3.39Å
40P97.2Very high94.9Very high9 Ų940.5 Ų40.56%0.05821%0.207CC..SBendtrans-58.1-58.1-169.9-29.433000115.4C47 I120 P121 R123 L142P40-C47 VanDerWaalsContact CD-SG 3.59Å; P40-I120 HydrophobicContact CB-CD1 4.09Å; P40-P121 WeakPolarHBondContact CA-O 3.32Å; P40-P121 WeakPolarHBondContact CG-O 3.1Å; P40-R123 HydrophobicContact CG-CG 4.39Å; P40-L142 HydrophobicContact CB-CD2 4.3Å; P40-L142 HydrophobicContact CG-CD2 3.59Å
41L97.1Very high94.9Very high63 Ų6333.3 Ų33.333%0.3318%0.176SC..  trans-154.4143.3-168.9-75172.6000111.5T44 C47 D74 I120L41-T44 HydrophobicContact CB-CG2 3.62Å; L41-T44 HydrophobicContact CD1-CG2 4.37Å; L41-T44 PolarHBondContact O-OG1 3.14Å; L41-C47 PolarHBondContact O-SG 3.31Å; L41-D74 WeakPolarHBondContact CA-OD2 3.44Å; L41-I120 HydrophobicContact CD1-CG2 4.06Å; L41-I120 HydrophobicContact CD2-CG2 3.65Å; L41-I120 HydrophobicContact CG-CG2 3.68Å
42D97.2Very high94.8Very high10 Ų1032.7 Ų32.75%0.05316%0.163CC..THydrogen-bonded Turntrans-61.4155.3163.9-72.61.8000111.4Y39 T44 D74 T78 H79 W82Y39-D42 WeakPolarHBondContact CE2-OD1 3.35Å; Y39-D42 PolarHBondContact OH-OD1 2.82Å; D42-T44 VanDerWaalsContact C-N 3.26Å; D42-T44 PolarHBondContact O-N 2.86Å; D42-D74 HydrophobicContact CB-CB 4.43Å; D42-D74 PolarHBondContact N-OD2 2.86Å; D42-T78 HydrophobicContact CB-CG2 3.75Å; D42-T78 VanDerWaalsContact OD2-C 3.31Å; D42-T78 WeakPolarHBondContact OD2-CG2 3Å; D42-H79 IonicContact OD1-CE1 2.74Å; D42-H79 IonicContact OD1-ND1 3.22Å; D42-H79 PolarHBondContact OD1-ND1 2.96Å; D42-H79 WeakPolarHBondContact OD2-CA 3.4Å; D42-H79 IonicContact OD2-CE1 3.72Å; D42-H79 IonicContact OD2-CG 2.82Å; D42-H79 PolarHBondContact OD2-N 3.27Å; D42-H79 VanDerWaalsContact OD2-N 3.17Å; D42-H79 IonicContact OD2-ND1 3.26Å; D42-H79 PolarHBondContact OD2-ND1 3.02Å; D42-W82 HydrophobicContact CB-CD2 4.02Å; D42-W82 HydrophobicContact CB-CE3 3.6Å; D42-W82 HydrophobicContact CB-CZ3 4Å; D42-W82 VanDerWaalsContact OD1-CZ3 3.3Å; D42-W82 WeakPolarHBondContact OD1-CZ3 3.31Å
43F95.2Very high94.8Very high110 Ų11030.7 Ų30.748%0.48216%0.16SC..THydrogen-bonded Turntrans58.129.6178.3-59.6-86.3000115.4T78 A81 W82F43-T78 HydrophobicContact CD2-CG2 4.11Å; F43-T78 HydrophobicContact CE2-CG2 3.82Å; F43-A81 HydrophobicContact CZ-CB 4.3Å; F43-W82 AromaticContact CD1-CD1 3.42Å; F43-W82 VanDerWaalsContact CD1-CD1 3.42Å; F43-W82 HydrophobicContact CD1-CG 4.18Å; F43-W82 AromaticContact CD1-NE1 3.83Å; F43-W82 HydrophobicContact CD2-CB 4.32Å; F43-W82 HydrophobicContact CD2-CG 4.16Å; F43-W82 HydrophobicContact CE1-CB 4.15Å; F43-W82 AromaticContact CE1-CD1 3.36Å; F43-W82 AromaticContact CE1-CG 4Å; F43-W82 HydrophobicContact CE1-CG 4Å; F43-W82 HydrophobicContact CE2-CB 3.67Å; F43-W82 AromaticContact CE2-CG 3.96Å; F43-W82 HydrophobicContact CE2-CG 3.96Å; F43-W82 AromaticContact CG-CD1 3.85Å; F43-W82 HydrophobicContact CG-CG 4.26Å; F43-W82 HydrophobicContact CZ-CB 3.58Å; F43-W82 AromaticContact CZ-CD1 3.73Å; F43-W82 AromaticContact CZ-CG 3.89Å; F43-W82 HydrophobicContact CZ-CG 3.89Å; F43-W82 VanDerWaalsContact N-CZ2 3.31Å
44T90.1Very high94.7Very high43 Ų4330.4 Ų30.426%0.26416%0.159SC..SBendtrans-110.6-170.4174.362.10000112.3L41 D42 C47 P48L41-T44 HydrophobicContact CB-CG2 3.62Å; L41-T44 HydrophobicContact CD1-CG2 4.37Å; L41-T44 PolarHBondContact O-OG1 3.14Å; D42-T44 VanDerWaalsContact C-N 3.26Å; D42-T44 PolarHBondContact O-N 2.86Å; T44-C47 PolarHBondContact OG1-SG 3.37Å; T44-P48 WeakPolarHBondContact O-CD 3.4Å; T44-P48 WeakPolarHBondContact O-CG 3.36Å
45F84.6Confident94.7Very high195 Ų19530.6 Ų30.686%0.85516%0.161SC*.SBendtrans-88.2-55.8-164.2-48.1-68.3000114.9P48F45-P48 WeakPolarHBondContact O-CD 3.29Å; F45-P48 WeakPolarHBondContact O-CG 3.42Å
46V81.3Confident94.7Very high40 Ų4036.6 Ų36.624%0.24219%0.189CC..SBendtrans-84.1-32-175.91760000111.6T49 E50V46-T49 PolarHBondContact O-N 3.01Å; V46-T49 PolarHBondContact O-OG1 2.89Å; V46-E50 HydrophobicContact CG1-CG 4.38Å; V46-E50 PolarHBondContact O-N 2.97Å
47C83.6Confident94.6Very high0 Ų038.4 Ų38.40%020%0.202CC..Hα-helixtrans-53.9-47.2-178.9-55.30000114.5Y39 P40 L41 T44 T49 E50 I51 W82 R123Y39-C47 HydrophobicContact CD2-CB 3.91Å; Y39-C47 HydrophobicContact CG-CB 4.44Å; P40-C47 VanDerWaalsContact CD-SG 3.59Å; L41-C47 PolarHBondContact O-SG 3.31Å; T44-C47 PolarHBondContact OG1-SG 3.37Å; C47-T49 VanDerWaalsContact C-N 3.26Å; C47-T49 PolarHBondContact O-N 3.15Å; C47-E50 PolarHBondContact O-N 2.94Å; C47-I51 WeakPolarHBondContact O-CD1 3.44Å; C47-I51 VanDerWaalsContact O-CG1 3.28Å; C47-I51 WeakPolarHBondContact O-CG1 3.39Å; C47-I51 PolarHBondContact O-N 2.87Å; C47-I51 VanDerWaalsContact O-N 3.11Å; C47-W82 HydrophobicContact CB-CH2 3.84Å; C47-R123 PolarHBondContact SG-NH1 3Å
48P90.6Very high94.6Very high11 Ų1138.6 Ų38.67%0.07120%0.203CC..Hα-helixtrans-63.9-33.2-179.123.3-31.8000112.2T44 F45 I52 W82 L92T44-P48 WeakPolarHBondContact O-CD 3.4Å; T44-P48 WeakPolarHBondContact O-CG 3.36Å; F45-P48 WeakPolarHBondContact O-CD 3.29Å; F45-P48 WeakPolarHBondContact O-CG 3.42Å; P48-I52 HydrophobicContact CB-CD1 4.41Å; P48-I52 WeakPolarHBondContact O-CB 3.28Å; P48-I52 VanDerWaalsContact O-CD1 3.29Å; P48-I52 WeakPolarHBondContact O-CD1 3.47Å; P48-I52 WeakPolarHBondContact O-CG1 3.45Å; P48-I52 PolarHBondContact O-N 2.84Å; P48-W82 HydrophobicContact CB-CH2 4.14Å; P48-W82 HydrophobicContact CB-CZ2 3.64Å; P48-W82 HydrophobicContact CG-CH2 4.5Å; P48-W82 HydrophobicContact CG-CZ2 3.93Å; P48-L92 HydrophobicContact CB-CD2 3.83Å
49T93.7Very high94.6Very high88 Ų8840.8 Ų40.854%0.5422%0.222SC..Hα-helixtrans-67.5-40.8-17971.70000111.4V46 C47 A53V46-T49 PolarHBondContact O-N 3.01Å; V46-T49 PolarHBondContact O-OG1 2.89Å; C47-T49 VanDerWaalsContact C-N 3.26Å; C47-T49 PolarHBondContact O-N 3.15Å; T49-A53 VanDerWaalsContact O-CB 3.28Å; T49-A53 WeakPolarHBondContact O-CB 3.34Å; T49-A53 PolarHBondContact O-N 3.47Å
50E95.1Very high94.6Very high8 Ų844.9 Ų44.94%0.03724%0.24CC..Hα-helixtrans-66.1-48.5176.1-63-172.9114.600111.8V46 C47 I52 A53 F54 R123 G145 R146V46-E50 HydrophobicContact CG1-CG 4.38Å; V46-E50 PolarHBondContact O-N 2.97Å; C47-E50 PolarHBondContact O-N 2.94Å; E50-I52 VanDerWaalsContact C-N 3.35Å; E50-I52 PolarHBondContact O-N 3.38Å; E50-A53 PolarHBondContact O-N 3.48Å; E50-F54 VanDerWaalsContact O-CD2 3.32Å; E50-F54 WeakPolarHBondContact O-CD2 3.17Å; E50-F54 PolarHBondContact O-N 3.32Å; E50-R123 IonicContact OE2-CZ 3.71Å; E50-R123 IonicContact OE2-NE 3.79Å; E50-R123 IonicContact OE2-NH1 2.77Å; E50-R123 PolarHBondContact OE2-NH1 3.37Å; E50-G145 WeakPolarHBondContact OE1-CA 3.11Å; E50-R146 VanDerWaalsContact CD-NH2 3.33Å; E50-R146 WeakPolarHBondContact OE1-CB 3.49Å; E50-R146 IonicContact OE1-CZ 2.7Å; E50-R146 PolarHBondContact OE1-N 3.4Å; E50-R146 IonicContact OE1-NE 3.41Å; E50-R146 PolarHBondContact OE1-NE 2.9Å; E50-R146 IonicContact OE1-NH2 3.46Å; E50-R146 PolarHBondContact OE1-NH2 3.4Å; E50-R146 IonicContact OE2-CZ 3.6Å; E50-R146 IonicContact OE2-NE 2.75Å; E50-R146 IonicContact OE2-NH2 2.75Å; E50-R146 PolarHBondContact OE2-NH2 3.02Å
51I97.2Very high94.7Very high0 Ų044.4 Ų44.40%024%0.238CC..Hα-helixtrans-62.4-44.5-178.1-63.3163.5000110.4F37 Y39 C47 F54 S55 W82 L92 M95 I97 L99F37-I51 HydrophobicContact CE2-CG1 3.94Å; F37-I51 HydrophobicContact CZ-CG1 4.08Å; Y39-I51 HydrophobicContact CD1-CD1 3.79Å; Y39-I51 HydrophobicContact CD1-CG1 4.05Å; Y39-I51 HydrophobicContact CD2-CD1 3.96Å; Y39-I51 HydrophobicContact CE1-CD1 3.61Å; Y39-I51 HydrophobicContact CE1-CG1 4.15Å; Y39-I51 HydrophobicContact CE2-CD1 3.8Å; Y39-I51 HydrophobicContact CG-CD1 3.95Å; Y39-I51 HydrophobicContact CG-CG1 4.41Å; C47-I51 WeakPolarHBondContact O-CD1 3.44Å; C47-I51 VanDerWaalsContact O-CG1 3.28Å; C47-I51 WeakPolarHBondContact O-CG1 3.39Å; C47-I51 PolarHBondContact O-N 2.87Å; C47-I51 VanDerWaalsContact O-N 3.11Å; I51-F54 PolarHBondContact O-N 2.87Å; I51-S55 WeakPolarHBondContact O-CB 3.44Å; I51-S55 PolarHBondContact O-N 3.5Å; I51-W82 HydrophobicContact CD1-CE3 4.48Å; I51-W82 HydrophobicContact CD1-CH2 3.81Å; I51-W82 HydrophobicContact CD1-CZ3 3.45Å; I51-W82 VanDerWaalsContact CD1-CZ3 3.45Å; I51-L92 HydrophobicContact CB-CD2 4.06Å; I51-L92 HydrophobicContact CD1-CD1 4.45Å; I51-L92 HydrophobicContact CD1-CD2 4.2Å; I51-L92 HydrophobicContact CG2-CD1 4.01Å; I51-L92 HydrophobicContact CG2-CD2 4Å; I51-M95 HydrophobicContact CG2-SD 3.66Å; I51-I97 HydrophobicContact CG2-CD1 4.32Å; I51-L99 HydrophobicContact CG2-CD2 3.95Å
52I97.5Very high94.7Very high26 Ų2645.8 Ų45.813%0.13324%0.239CC..Hα-helixtrans-61.5-47176.5-71.8164.9000110.6P48 E50 F54 S55 E56 R87 L92 M95P48-I52 HydrophobicContact CB-CD1 4.41Å; P48-I52 WeakPolarHBondContact O-CB 3.28Å; P48-I52 VanDerWaalsContact O-CD1 3.29Å; P48-I52 WeakPolarHBondContact O-CD1 3.47Å; P48-I52 WeakPolarHBondContact O-CG1 3.45Å; P48-I52 PolarHBondContact O-N 2.84Å; E50-I52 VanDerWaalsContact C-N 3.35Å; E50-I52 PolarHBondContact O-N 3.38Å; I52-F54 PolarHBondContact O-N 3.07Å; I52-S55 WeakPolarHBondContact O-CB 3.35Å; I52-S55 PolarHBondContact O-N 3.36Å; I52-S55 VanDerWaalsContact O-N 3.16Å; I52-E56 HydrophobicContact CG2-CG 4.3Å; I52-E56 WeakPolarHBondContact O-CG 3.33Å; I52-E56 PolarHBondContact O-N 2.95Å; I52-R87 HydrophobicContact CD1-CG 3.96Å; I52-R87 VanDerWaalsContact CG2-CZ 3.49Å; I52-L92 HydrophobicContact CG1-CD2 4.34Å; I52-M95 HydrophobicContact CG1-CE 4.31Å
53A97.9Very high94.8Very high32 Ų3252.4 Ų52.426%0.26427%0.267SS..Hα-helixtrans-62.6-41-178.200000112.5T49 E50 S57 V148T49-A53 VanDerWaalsContact O-CB 3.28Å; T49-A53 WeakPolarHBondContact O-CB 3.34Å; T49-A53 PolarHBondContact O-N 3.47Å; E50-A53 PolarHBondContact O-N 3.48Å; A53-S57 WeakPolarHBondContact O-CB 3.21Å; A53-S57 PolarHBondContact O-N 2.86Å; A53-S57 VanDerWaalsContact O-N 3.12Å; A53-S57 PolarHBondContact O-OG 3.01Å; A53-V148 HydrophobicContact CB-CG2 3.67Å
54F98.5Very high95Very high1 Ų149.1 Ų49.10%0.00425%0.254CS..Hα-helixtrans-66.8-41.5172.8-83.6-66.2000112.2V35 F37 E50 I51 I52 E56 S57 A58 F61 V68 I97 L125 V148 T151V35-F54 HydrophobicContact CG1-CE1 4.43Å; F37-F54 HydrophobicContact CD1-CD2 4.08Å; F37-F54 HydrophobicContact CD1-CE2 4.31Å; F37-F54 HydrophobicContact CD1-CG 4.43Å; F37-F54 HydrophobicContact CE1-CB 4.14Å; F37-F54 AromaticContact CE1-CD2 3.86Å; F37-F54 HydrophobicContact CE1-CD2 3.86Å; F37-F54 HydrophobicContact CE1-CG 4.05Å; F37-F54 HydrophobicContact CE2-CD2 4.31Å; F37-F54 HydrophobicContact CG-CD2 4.41Å; F37-F54 HydrophobicContact CG-CE2 4.33Å; F37-F54 HydrophobicContact CZ-CB 4.4Å; F37-F54 AromaticContact CZ-CD2 3.98Å; F37-F54 HydrophobicContact CZ-CD2 3.98Å; F37-F54 HydrophobicContact CZ-CG 4.46Å; E50-F54 VanDerWaalsContact O-CD2 3.32Å; E50-F54 WeakPolarHBondContact O-CD2 3.17Å; E50-F54 PolarHBondContact O-N 3.32Å; I51-F54 PolarHBondContact O-N 2.87Å; I52-F54 PolarHBondContact O-N 3.07Å; F54-E56 VanDerWaalsContact C-N 3.34Å; F54-E56 PolarHBondContact O-N 3.15Å; F54-S57 CarbonylContact O-C 3.55Å; F54-S57 PolarHBondContact O-N 2.57Å; F54-A58 PolarHBondContact O-N 2.89Å; F54-F61 AromaticContact CD1-CE2 3.95Å; F54-F61 HydrophobicContact CD1-CE2 3.95Å; F54-F61 HydrophobicContact CD1-CZ 4.15Å; F54-F61 HydrophobicContact CE1-CE2 4.23Å; F54-F61 AromaticContact CE1-CZ 3.95Å; F54-F61 HydrophobicContact CE1-CZ 3.95Å; F54-V68 HydrophobicContact CB-CG1 4.2Å; F54-V68 HydrophobicContact CD1-CG1 3.93Å; F54-V68 HydrophobicContact CG-CG1 4.18Å; F54-I97 HydrophobicContact CB-CD1 4.04Å; F54-L125 HydrophobicContact CE2-CD1 4.27Å; F54-L125 HydrophobicContact CZ-CD1 3.66Å; F54-V148 HydrophobicContact CD1-CG1 4Å; F54-V148 HydrophobicContact CD1-CG2 3.98Å; F54-V148 HydrophobicContact CD2-CG2 4.02Å; F54-V148 HydrophobicContact CE1-CB 4.29Å; F54-V148 HydrophobicContact CE1-CG1 4.05Å; F54-V148 HydrophobicContact CE1-CG2 3.96Å; F54-V148 HydrophobicContact CE2-CG2 4.01Å; F54-V148 HydrophobicContact CG-CG2 3.99Å; F54-V148 HydrophobicContact CZ-CG2 3.97Å; F54-T151 HydrophobicContact CE1-CG2 3.98Å; F54-T151 HydrophobicContact CZ-CG2 4.27Å
55S98.1Very high95.4Very high7 Ų751 Ų515%0.04926%0.262CS..Hα-helixtrans-61.4-41.1176.6-178.40000112.3I51 I52 S57 A58 D96I51-S55 WeakPolarHBondContact O-CB 3.44Å; I51-S55 PolarHBondContact O-N 3.5Å; I52-S55 WeakPolarHBondContact O-CB 3.35Å; I52-S55 PolarHBondContact O-N 3.36Å; I52-S55 VanDerWaalsContact O-N 3.16Å; S55-S57 VanDerWaalsContact C-N 3.31Å; S55-A58 WeakPolarHBondContact O-CB 2.93Å; S55-A58 PolarHBondContact O-N 3.41Å; S55-D96 PolarHBondContact OG-N 3.4Å
56E97.9Very high96.1Very high126 Ų12641.7 Ų41.759%0.58922%0.221SC*.Hα-helixtrans-71.3-29.6178.5-72178.916500112.3I52 F54 R87I52-E56 HydrophobicContact CG2-CG 4.3Å; I52-E56 WeakPolarHBondContact O-CG 3.33Å; I52-E56 PolarHBondContact O-N 2.95Å; F54-E56 VanDerWaalsContact C-N 3.34Å; F54-E56 PolarHBondContact O-N 3.15Å; E56-R87 IonicContact OE1-CZ 3.57Å; E56-R87 IonicContact OE1-NH1 2.65Å; E56-R87 PolarHBondContact OE1-NH1 3.14Å; E56-R87 IonicContact OE1-NH2 3.99Å
57S98.1Very high96.9Very high38 Ų3841.3 Ų41.327%0.26622%0.217SC..Hα-helixtrans-90.6-0.4178-58.10000113.5A53 F54 S55 A59 E60 F61A53-S57 WeakPolarHBondContact O-CB 3.21Å; A53-S57 PolarHBondContact O-N 2.86Å; A53-S57 VanDerWaalsContact O-N 3.12Å; A53-S57 PolarHBondContact O-OG 3.01Å; F54-S57 CarbonylContact O-C 3.55Å; F54-S57 PolarHBondContact O-N 2.57Å; S55-S57 VanDerWaalsContact C-N 3.31Å; S57-A59 PolarHBondContact O-N 3.19Å; S57-A59 VanDerWaalsContact O-N 3.14Å; S57-E60 WeakPolarHBondContact O-CB 3.25Å; S57-E60 PolarHBondContact O-N 3.26Å; S57-F61 WeakPolarHBondContact O-CD2 3.21Å; S57-F61 PolarHBondContact O-N 2.98Å
58A98.3Very high97.6Very high3 Ų341.4 Ų41.43%0.02522%0.218CC..Hα-helixtrans-55.5-36.7-174.100000112.5F54 S55 E60 F61 R62 D96 I97F54-A58 PolarHBondContact O-N 2.89Å; S55-A58 WeakPolarHBondContact O-CB 2.93Å; S55-A58 PolarHBondContact O-N 3.41Å; A58-E60 VanDerWaalsContact C-N 3.33Å; A58-E60 PolarHBondContact O-N 2.94Å; A58-F61 PolarHBondContact O-N 3.29Å; A58-R62 WeakPolarHBondContact O-CG 3.47Å; A58-R62 PolarHBondContact O-N 3.49Å; A58-D96 HydrophobicContact CB-CB 4.16Å; A58-I97 HydrophobicContact CB-CG2 3.88Å
59A98.4Very high98Very high47 Ų4740.9 Ų40.939%0.38821%0.214SC..Hα-helixtrans-61.7-37175.400000113.2S57 R62 K63S57-A59 PolarHBondContact O-N 3.19Å; S57-A59 VanDerWaalsContact O-N 3.14Å; A59-R62 PolarHBondContact O-N 2.78Å; A59-K63 VanDerWaalsContact O-CG 3.3Å; A59-K63 WeakPolarHBondContact O-CG 3.49Å; A59-K63 PolarHBondContact O-N 2.94Å
60E98.5Very high98.2Very high85 Ų8536.7 Ų36.740%0.39719%0.189SC..Hα-helixtrans-68-38.3177.6-61.3-52.3130.300111.9S57 A58 K63 L152S57-E60 WeakPolarHBondContact O-CB 3.25Å; S57-E60 PolarHBondContact O-N 3.26Å; A58-E60 VanDerWaalsContact C-N 3.33Å; A58-E60 PolarHBondContact O-N 2.94Å; E60-K63 VanDerWaalsContact CD-NZ 3.32Å; E60-K63 IonicContact OE1-NZ 3.63Å; E60-K63 PolarHBondContact OE1-NZ 3.39Å; E60-K63 IonicContact OE2-NZ 3.78Å; E60-K63 PolarHBondContact OE2-NZ 2.97Å; E60-L152 HydrophobicContact CB-CD2 4.15Å
61F98.8Very high98.4Very high0 Ų036.3 Ų36.30%019%0.187CC..Hα-helixtrans-64.8-45.5172.4-70-81.3000111.3V35 F54 S57 A58 K63 I64 N65 C66 V68 V148 T151 L152 V155V35-F61 HydrophobicContact CG2-CD1 4.35Å; V35-F61 HydrophobicContact CG2-CE1 4.12Å; F54-F61 AromaticContact CD1-CE2 3.95Å; F54-F61 HydrophobicContact CD1-CE2 3.95Å; F54-F61 HydrophobicContact CD1-CZ 4.15Å; F54-F61 HydrophobicContact CE1-CE2 4.23Å; F54-F61 AromaticContact CE1-CZ 3.95Å; F54-F61 HydrophobicContact CE1-CZ 3.95Å; S57-F61 WeakPolarHBondContact O-CD2 3.21Å; S57-F61 PolarHBondContact O-N 2.98Å; A58-F61 PolarHBondContact O-N 3.29Å; F61-K63 VanDerWaalsContact C-N 3.33Å; F61-K63 PolarHBondContact O-N 3.21Å; F61-I64 CarbonylContact O-C 3.55Å; F61-I64 WeakPolarHBondContact O-CG1 3.2Å; F61-I64 PolarHBondContact O-N 3.23Å; F61-I64 VanDerWaalsContact O-N 3.1Å; F61-N65 PolarHBondContact O-N 2.94Å; F61-C66 CarbonylContact C-O 3.59Å; F61-C66 HydrophobicContact CB-CB 4.11Å; F61-C66 HydrophobicContact CD1-CB 4.38Å; F61-C66 WeakPolarHBondContact O-CA 3.42Å; F61-C66 WeakPolarHBondContact O-CB 3.31Å; F61-C66 PolarHBondContact O-N 3.1Å; F61-C66 VanDerWaalsContact O-O 3.14Å; F61-V68 HydrophobicContact CB-CG2 3.88Å; F61-V68 HydrophobicContact CD1-CG2 4.05Å; F61-V68 HydrophobicContact CD2-CG2 3.64Å; F61-V68 HydrophobicContact CE2-CG2 4.18Å; F61-V68 HydrophobicContact CG-CG2 3.58Å; F61-V148 HydrophobicContact CE2-CG1 3.86Å; F61-V148 HydrophobicContact CZ-CG1 4.1Å; F61-T151 HydrophobicContact CE1-CG2 4.07Å; F61-T151 HydrophobicContact CZ-CG2 4.17Å; F61-L152 HydrophobicContact CD1-CD1 3.92Å; F61-L152 HydrophobicContact CE1-CB 4.08Å; F61-L152 HydrophobicContact CE1-CD1 3.92Å; F61-L152 HydrophobicContact CG-CD1 4.35Å; F61-L152 HydrophobicContact CZ-CB 4.01Å; F61-L152 HydrophobicContact CZ-CD1 4.33Å; F61-V155 HydrophobicContact CE1-CG2 4.36Å
62R98.7Very high98.5Very high92 Ų9236.3 Ų36.335%0.34719%0.187SC..Hα-helixtrans-65.3-33.3-179.6-69.9-174.2-163.5126-8.9113.3A58 A59 I64 N65 C66 E67 D96A58-R62 WeakPolarHBondContact O-CG 3.47Å; A58-R62 PolarHBondContact O-N 3.49Å; A59-R62 PolarHBondContact O-N 2.78Å; R62-I64 PolarHBondContact O-N 2.93Å; R62-N65 PolarHBondContact O-N 3.42Å; R62-C66 WeakPolarHBondContact CA-O 3.42Å; R62-C66 PolarHBondContact N-O 3.05Å; R62-E67 IonicContact NE-OE2 2.97Å; R62-E67 PolarHBondContact NE-OE2 3.22Å; R62-D96 IonicContact CZ-OD1 2.76Å; R62-D96 IonicContact CZ-OD2 3.55Å; R62-D96 IonicContact NH1-OD1 3.66Å; R62-D96 PolarHBondContact NH1-OD1 3.15Å; R62-D96 IonicContact NH1-OD2 2.65Å; R62-D96 PolarHBondContact NH1-OD2 2.94Å; R62-D96 PolarHBondContact NH2-O 3.1Å; R62-D96 IonicContact NH2-OD1 3.69Å; R62-D96 PolarHBondContact NH2-OD1 3.26Å; R62-D96 IonicContact NH2-OD2 3.32Å
63K98.6Very high98.5Very high149 Ų14935.6 Ų35.665%0.64818%0.183SC*.Hα-helixtrans-56-30.4173.8-78.9172.7-171.6172.10112.7A59 E60 F61A59-K63 VanDerWaalsContact O-CG 3.3Å; A59-K63 WeakPolarHBondContact O-CG 3.49Å; A59-K63 PolarHBondContact O-N 2.94Å; E60-K63 VanDerWaalsContact CD-NZ 3.32Å; E60-K63 IonicContact OE1-NZ 3.63Å; E60-K63 PolarHBondContact OE1-NZ 3.39Å; E60-K63 IonicContact OE2-NZ 3.78Å; E60-K63 PolarHBondContact OE2-NZ 2.97Å; F61-K63 VanDerWaalsContact C-N 3.33Å; F61-K63 PolarHBondContact O-N 3.21Å
64I98.6Very high98.6Very high40 Ų4035.1 Ų35.121%0.20518%0.177CC..THydrogen-bonded Turntrans-10425.1177.865.4172.3000112.4F61 R62 C66 L152 V155 Q156 Q159F61-I64 CarbonylContact O-C 3.55Å; F61-I64 WeakPolarHBondContact O-CG1 3.2Å; F61-I64 PolarHBondContact O-N 3.23Å; F61-I64 VanDerWaalsContact O-N 3.1Å; R62-I64 PolarHBondContact O-N 2.93Å; I64-C66 VanDerWaalsContact C-N 3.31Å; I64-C66 HydrophobicContact CG1-CB 4.18Å; I64-C66 PolarHBondContact O-N 3.17Å; I64-L152 HydrophobicContact CD1-CD1 3.7Å; I64-V155 HydrophobicContact CD1-CB 4.23Å; I64-V155 HydrophobicContact CD1-CG1 3.62Å; I64-V155 HydrophobicContact CG1-CG1 4.42Å; I64-Q156 HydrophobicContact CD1-CG 3.73Å; I64-Q159 PolarHBondContact O-NE2 3.35Å; I64-Q159 PolarHBondContact O-OE1 3.28Å
65N98.8Very high98.6Very high82 Ų8236.1 Ų36.144%0.43918%0.184SC..THydrogen-bonded Turntrans56.341.7-179.9-16745.4000113.6G31 K32 Y33 F61 R62G31-N65 PolarHBondContact O-ND2 3.15Å; K32-N65 WeakPolarHBondContact CG-OD1 3.35Å; Y33-N65 PolarHBondContact N-O 3.48Å; F61-N65 PolarHBondContact O-N 2.94Å; R62-N65 PolarHBondContact O-N 3.42Å
66C98.9Very high98.6Very high0 Ų037.8 Ų37.80%019%0.191CC..EExtended strand (participates in β ladder)trans-121.5135.8174.8-174.60000110.6Y33 F61 R62 I64 V155Y33-C66 CarbonylContact O-C 3.57Å; Y33-C66 VanDerWaalsContact O-CA 3.28Å; Y33-C66 WeakPolarHBondContact O-CA 3.18Å; F61-C66 CarbonylContact C-O 3.59Å; F61-C66 HydrophobicContact CB-CB 4.11Å; F61-C66 HydrophobicContact CD1-CB 4.38Å; F61-C66 WeakPolarHBondContact O-CA 3.42Å; F61-C66 WeakPolarHBondContact O-CB 3.31Å; F61-C66 PolarHBondContact O-N 3.1Å; F61-C66 VanDerWaalsContact O-O 3.14Å; R62-C66 WeakPolarHBondContact CA-O 3.42Å; R62-C66 PolarHBondContact N-O 3.05Å; I64-C66 VanDerWaalsContact C-N 3.31Å; I64-C66 HydrophobicContact CG1-CB 4.18Å; I64-C66 PolarHBondContact O-N 3.17Å; C66-V155 HydrophobicContact CB-CG1 3.99Å
67E98.8Very high98.6Very high32 Ų3238 Ų3815%0.1519%0.19CC..EExtended strand (participates in β ladder)trans-105.8161.1170.5-61.7-68.7170.400110.4Y29 K32 Y33 L34 V35 R62Y29-E67 HydrophobicContact CD1-CB 3.75Å; Y29-E67 HydrophobicContact CD1-CG 3.87Å; Y29-E67 HydrophobicContact CE1-CB 3.77Å; Y29-E67 HydrophobicContact CE1-CG 3.99Å; K32-E67 HydrophobicContact CD-CG 3.71Å; K32-E67 IonicContact NZ-OE1 3.61Å; K32-E67 PolarHBondContact NZ-OE1 2.78Å; Y33-E67 PolarHBondContact O-N 3.45Å; L34-E67 WeakPolarHBondContact CA-O 3.38Å; L34-E67 HydrophobicContact CD1-CB 4.28Å; V35-E67 PolarHBondContact N-O 2.93Å; R62-E67 IonicContact NE-OE2 2.97Å; R62-E67 PolarHBondContact NE-OE2 3.22Å
68V98.8Very high98.6Very high3 Ų338.1 Ų38.12%0.01819%0.189CC..EExtended strand (participates in β ladder)trans-129.4136.4179.6-173.90000109.4V35 F37 F54 F61 I97 P98V35-V68 HydrophobicContact CB-CB 4.49Å; V35-V68 HydrophobicContact CB-CG1 4.23Å; V35-V68 HydrophobicContact CB-CG2 4.2Å; V35-V68 HydrophobicContact CG1-CG1 4.23Å; V35-V68 CarbonylContact O-C 3.4Å; V35-V68 WeakPolarHBondContact O-CA 3.34Å; F37-V68 HydrophobicContact CD1-CG1 3.91Å; F37-V68 HydrophobicContact CE1-CG1 3.78Å; F54-V68 HydrophobicContact CB-CG1 4.2Å; F54-V68 HydrophobicContact CD1-CG1 3.93Å; F54-V68 HydrophobicContact CG-CG1 4.18Å; F61-V68 HydrophobicContact CB-CG2 3.88Å; F61-V68 HydrophobicContact CD1-CG2 4.05Å; F61-V68 HydrophobicContact CD2-CG2 3.64Å; F61-V68 HydrophobicContact CE2-CG2 4.18Å; F61-V68 HydrophobicContact CG-CG2 3.58Å; V68-I97 HydrophobicContact CB-CG2 3.93Å; V68-I97 HydrophobicContact CG1-CG2 4.35Å; V68-P98 WeakPolarHBondContact O-CD 3.21Å
69I98.9Very high98.6Very high0 Ų038 Ų380%019%0.188CC..EExtended strand (participates in β ladder)trans-129.9128.9176.2-60.2168.3000109F11 I24 Y29 L34 V35 L36 F37 P98 L100F11-I69 HydrophobicContact CE2-CD1 4.32Å; F11-I69 HydrophobicContact CZ-CD1 3.91Å; I24-I69 HydrophobicContact CD1-CD1 4.18Å; I24-I69 HydrophobicContact CD1-CG2 4.38Å; Y29-I69 HydrophobicContact CD2-CD1 4.19Å; Y29-I69 HydrophobicContact CE1-CD1 4.04Å; Y29-I69 HydrophobicContact CE1-CG1 4.38Å; Y29-I69 HydrophobicContact CE2-CD1 3.51Å; Y29-I69 VanDerWaalsContact CZ-CD1 3.42Å; Y29-I69 WeakPolarHBondContact OH-CD1 3.38Å; L34-I69 HydrophobicContact CD1-CB 4.45Å; L34-I69 HydrophobicContact CD1-CD1 3.56Å; L34-I69 HydrophobicContact CD1-CG1 3.75Å; L34-I69 HydrophobicContact CD2-CD1 4.07Å; L34-I69 HydrophobicContact CG-CD1 4.43Å; V35-I69 PolarHBondContact O-N 3.09Å; L36-I69 HydrophobicContact CD1-CB 4.1Å; L36-I69 HydrophobicContact CD1-CG2 3.95Å; F37-I69 WeakPolarHBondContact CD1-O 3.48Å; F37-I69 PolarHBondContact N-O 3.48Å; I69-P98 HydrophobicContact CG1-CB 4.43Å; I69-P98 HydrophobicContact CG1-CG 4.41Å; I69-P98 HydrophobicContact CG2-CB 4.47Å; I69-L100 HydrophobicContact CG2-CB 3.99Å
70G98.7Very high98.6Very high0 Ų037.7 Ų37.70%018%0.18CC..EExtended strand (participates in β ladder)trans-89.3145.8165.100000110.9F37 P98 L99 L100F37-G70 VanDerWaalsContact CE1-CA 3.49Å; F37-G70 CarbonylContact O-C 3.07Å; F37-G70 WeakPolarHBondContact O-CA 3.41Å; G70-P98 PolarHBondContact N-O 2.89Å; G70-L99 CarbonylContact O-C 3.51Å; G70-L99 WeakPolarHBondContact O-CA 3.5Å; G70-L100 PolarHBondContact O-N 2.75Å
71C98.9Very high98.6Very high0 Ų036 Ų360%018%0.18CC..EExtended strand (participates in β ladder)trans-142.6136.5-179.7-174.70000111.2L36 F37 F38 Y39 L100L36-C71 HydrophobicContact CD1-CB 4.06Å; F37-C71 PolarHBondContact O-N 2.91Å; F38-C71 CarbonylContact C-O 3.58Å; F38-C71 WeakPolarHBondContact CA-O 3.19Å; F38-C71 HydrophobicContact CD1-CB 3.88Å; F38-C71 HydrophobicContact CE1-CB 4.04Å; F38-C71 VanDerWaalsContact CE1-SG 3.56Å; F38-C71 HydrophobicContact CG-CB 4.39Å; Y39-C71 WeakPolarHBondContact CD1-O 3.41Å; Y39-C71 PolarHBondContact N-O 3.35Å; C71-L100 WeakPolarHBondContact CA-O 3.45Å; C71-L100 HydrophobicContact CB-CB 4.23Å
72S98.7Very high98.6Very high0 Ų036 Ų360%018%0.18CC..EExtended strand (participates in β ladder)trans-142.1177.8165.583.40000110.7Y39 D74 H79 L100 D102Y39-S72 VanDerWaalsContact CE2-CB 3.5Å; Y39-S72 WeakPolarHBondContact O-CB 3.29Å; S72-D74 PolarHBondContact O-N 3.37Å; S72-D74 VanDerWaalsContact OG-CB 3.32Å; S72-D74 WeakPolarHBondContact OG-CB 3.48Å; S72-D74 PolarHBondContact OG-N 2.86Å; S72-D74 VanDerWaalsContact OG-N 3.12Å; S72-D74 PolarHBondContact OG-OD2 3.02Å; S72-H79 PolarHBondContact OG-CE1 2.95Å; S72-L100 PolarHBondContact N-O 2.91Å; S72-D102 WeakPolarHBondContact O-CB 3.28Å; S72-D102 PolarHBondContact O-N 3.18Å
73T98.6Very high98.5Very high10 Ų1032.3 Ų32.36%0.06117%0.167CC..SBendtrans-84.25.517653.30000113.2D102 K103 M105 L114 G119T73-D102 WeakPolarHBondContact CA-O 3.48Å; T73-K103 WeakPolarHBondContact O-CD 3.41Å; T73-M105 HydrophobicContact CG2-CB 4.2Å; T73-M105 HydrophobicContact CG2-CG 3.81Å; T73-L114 HydrophobicContact CG2-CD1 4.28Å; T73-G119 PolarHBondContact OG1-O 3.15Å; T73-G119 VanDerWaalsContact OG1-O 3.05Å
74D98.7Very high98.5Very high23 Ų2330.7 Ų30.712%0.12317%0.165CC..SBendtrans-70.5168.2172.2-64.8-73.6000112L41 D42 S72 T78 A101L41-D74 WeakPolarHBondContact CA-OD2 3.44Å; D42-D74 HydrophobicContact CB-CB 4.43Å; D42-D74 PolarHBondContact N-OD2 2.86Å; S72-D74 PolarHBondContact O-N 3.37Å; S72-D74 VanDerWaalsContact OG-CB 3.32Å; S72-D74 WeakPolarHBondContact OG-CB 3.48Å; S72-D74 PolarHBondContact OG-N 2.86Å; S72-D74 VanDerWaalsContact OG-N 3.12Å; S72-D74 PolarHBondContact OG-OD2 3.02Å; D74-T78 HydrophobicContact CB-CG2 4.28Å; D74-A101 WeakPolarHBondContact O-CB 3.37Å
75S98.4Very high98.4Very high22 Ų2230.2 Ų30.215%0.15417%0.165CC..  trans-87.8157176.9770000111.3F77 T78 H79S75-F77 PolarHBondContact O-N 2.78Å; S75-F77 VanDerWaalsContact O-N 3.14Å; S75-F77 PolarHBondContact OG-N 3.47Å; S75-T78 WeakPolarHBondContact O-CA 3.35Å; S75-T78 WeakPolarHBondContact O-CB 3.39Å; S75-T78 PolarHBondContact O-N 3Å; S75-T78 PolarHBondContact OG-N 2.89Å; S75-T78 VanDerWaalsContact OG-N 3.14Å; S75-T78 PolarHBondContact OG-OG1 3.38Å; S75-H79 PolarHBondContact O-N 2.93Å
76Q98.5Very high98.3Very high42 Ų4229.4 Ų29.420%0.19616%0.164CC..Hα-helixtrans-58-27.7172.170.1-80.621.500112.7T14 V16 F21 L80 A101T14-Q76 HydrophobicContact CG2-CB 4.18Å; T14-Q76 HydrophobicContact CG2-CG 4.01Å; V16-Q76 HydrophobicContact CG2-CB 4.27Å; V16-Q76 WeakPolarHBondContact CG2-O 3.24Å; F21-Q76 HydrophobicContact CD1-CB 3.96Å; F21-Q76 HydrophobicContact CD1-CG 3.84Å; F21-Q76 HydrophobicContact CD2-CG 4.36Å; F21-Q76 HydrophobicContact CE1-CB 3.9Å; F21-Q76 HydrophobicContact CE1-CG 3.74Å; F21-Q76 WeakPolarHBondContact CE1-O 3.43Å; F21-Q76 HydrophobicContact CE2-CG 4.27Å; F21-Q76 HydrophobicContact CG-CG 4.17Å; F21-Q76 HydrophobicContact CZ-CG 3.98Å; Q76-L80 WeakPolarHBondContact O-CB 3.47Å; Q76-L80 PolarHBondContact O-N 3.2Å; Q76-A101 HydrophobicContact CB-CB 4.13Å
77F98.6Very high98.1Very high130 Ų13034.1 Ų34.157%0.5718%0.182SC*.Hα-helixtrans-69.5-41.1174.5-56.1-75.4000111.6F21 S75 L80 A81F21-F77 AromaticContact CE2-CD1 3.89Å; F21-F77 HydrophobicContact CE2-CD1 3.89Å; F21-F77 AromaticContact CE2-CE1 3.63Å; F21-F77 HydrophobicContact CE2-CE1 3.63Å; F21-F77 HydrophobicContact CE2-CZ 4.44Å; F21-F77 AromaticContact CZ-CD1 3.69Å; F21-F77 HydrophobicContact CZ-CD1 3.69Å; F21-F77 AromaticContact CZ-CE1 3.95Å; F21-F77 HydrophobicContact CZ-CE1 3.95Å; F21-F77 HydrophobicContact CZ-CG 4.44Å; S75-F77 PolarHBondContact O-N 2.78Å; S75-F77 VanDerWaalsContact O-N 3.14Å; S75-F77 PolarHBondContact OG-N 3.47Å; F77-L80 PolarHBondContact O-N 3.4Å; F77-A81 WeakPolarHBondContact O-CB 3.19Å; F77-A81 PolarHBondContact O-N 3.47Å
78T98.3Very high97.9Very high41 Ų4142.9 Ų42.925%0.25222%0.219SC..Hα-helixtrans-63.2-47.1174.9-47.20000110.3D42 F43 D74 S75 L80 A81 W82D42-T78 HydrophobicContact CB-CG2 3.75Å; D42-T78 VanDerWaalsContact OD2-C 3.31Å; D42-T78 WeakPolarHBondContact OD2-CG2 3Å; F43-T78 HydrophobicContact CD2-CG2 4.11Å; F43-T78 HydrophobicContact CE2-CG2 3.82Å; D74-T78 HydrophobicContact CB-CG2 4.28Å; S75-T78 WeakPolarHBondContact O-CA 3.35Å; S75-T78 WeakPolarHBondContact O-CB 3.39Å; S75-T78 PolarHBondContact O-N 3Å; S75-T78 PolarHBondContact OG-N 2.89Å; S75-T78 VanDerWaalsContact OG-N 3.14Å; S75-T78 PolarHBondContact OG-OG1 3.38Å; T78-L80 VanDerWaalsContact C-N 3.34Å; T78-L80 PolarHBondContact O-N 3.37Å; T78-A81 PolarHBondContact O-N 2.79Å; T78-W82 WeakPolarHBondContact O-CB 3.49Å; T78-W82 PolarHBondContact O-N 3.06Å
79H98.4Very high97.7Very high0 Ų049.8 Ų49.80%025%0.251CS..Hα-helixtrans-56.1-48175.9-66.1-21.4000111.8V16 Y39 D42 S72 S75 A81 W82 I83 L99 L100V16-H79 HydrophobicContact CB-CB 4.48Å; V16-H79 HydrophobicContact CG2-CB 3.63Å; Y39-H79 PolarHBondContact OH-CE1 3.43Å; Y39-H79 PolarHBondContact OH-ND1 3.12Å; D42-H79 IonicContact OD1-CE1 2.74Å; D42-H79 IonicContact OD1-ND1 3.22Å; D42-H79 PolarHBondContact OD1-ND1 2.96Å; D42-H79 WeakPolarHBondContact OD2-CA 3.4Å; D42-H79 IonicContact OD2-CE1 3.72Å; D42-H79 IonicContact OD2-CG 2.82Å; D42-H79 PolarHBondContact OD2-N 3.27Å; D42-H79 VanDerWaalsContact OD2-N 3.17Å; D42-H79 IonicContact OD2-ND1 3.26Å; D42-H79 PolarHBondContact OD2-ND1 3.02Å; S72-H79 PolarHBondContact OG-CE1 2.95Å; S75-H79 PolarHBondContact O-N 2.93Å; H79-A81 PolarHBondContact O-N 2.89Å; H79-W82 PolarHBondContact O-N 3.06Å; H79-I83 WeakPolarHBondContact O-CB 3.2Å; H79-I83 VanDerWaalsContact O-CG1 3.29Å; H79-I83 WeakPolarHBondContact O-CG1 3.44Å; H79-I83 PolarHBondContact O-N 2.85Å; H79-L99 HydrophobicContact CB-CB 4.3Å; H79-L99 HydrophobicContact CB-CD1 4.33Å; H79-L99 PolarHBondContact CD2-O 2.96Å; H79-L100 PolarHBondContact NE2-O 3.21Å
80L98.2Very high97.5Very high41 Ų4151.6 Ų51.622%0.21527%0.269CS..Hα-helixtrans-64.4-40.9179.9-177.961.1000111.8V16 F21 Q76 F77 T78 W82 I83 N84V16-L80 HydrophobicContact CG1-CD1 4.12Å; V16-L80 HydrophobicContact CG2-CB 4.26Å; F21-L80 HydrophobicContact CE1-CB 4Å; F21-L80 HydrophobicContact CE1-CD2 3.84Å; F21-L80 HydrophobicContact CZ-CB 4.41Å; F21-L80 HydrophobicContact CZ-CD2 3.76Å; Q76-L80 WeakPolarHBondContact O-CB 3.47Å; Q76-L80 PolarHBondContact O-N 3.2Å; F77-L80 PolarHBondContact O-N 3.4Å; T78-L80 VanDerWaalsContact C-N 3.34Å; T78-L80 PolarHBondContact O-N 3.37Å; L80-W82 VanDerWaalsContact C-N 3.29Å; L80-W82 PolarHBondContact O-N 3.33Å; L80-I83 PolarHBondContact O-N 3.03Å; L80-N84 WeakPolarHBondContact O-CB 3.29Å; L80-N84 VanDerWaalsContact O-CG 3.22Å; L80-N84 PolarHBondContact O-N 3.47Å; L80-N84 PolarHBondContact O-ND2 2.9Å; L80-N84 VanDerWaalsContact O-ND2 3.14Å
81A98.3Very high97.4Very high48 Ų4851.6 Ų51.640%0.39727%0.27SS..Hα-helixtrans-61.2-40.117400000111.6F43 F77 T78 H79 N84 T85F43-A81 HydrophobicContact CZ-CB 4.3Å; F77-A81 WeakPolarHBondContact O-CB 3.19Å; F77-A81 PolarHBondContact O-N 3.47Å; T78-A81 PolarHBondContact O-N 2.79Å; H79-A81 PolarHBondContact O-N 2.89Å; A81-N84 PolarHBondContact O-N 3.04Å; A81-T85 PolarHBondContact O-N 3.31Å; A81-T85 VanDerWaalsContact O-N 3.11Å; A81-T85 PolarHBondContact O-OG1 3.23Å
82W97.8Very high97.3Very high0 Ų051.6 Ų51.60%027%0.27CS..Hα-helixtrans-72.4-37.1-179.5-160.428.1000113.1Y39 D42 F43 C47 P48 I51 T78 H79 L80 N84 T85 G90 L92Y39-W82 AromaticContact CE2-CZ3 3.81Å; Y39-W82 HydrophobicContact CE2-CZ3 3.81Å; D42-W82 HydrophobicContact CB-CD2 4.02Å; D42-W82 HydrophobicContact CB-CE3 3.6Å; D42-W82 HydrophobicContact CB-CZ3 4Å; D42-W82 VanDerWaalsContact OD1-CZ3 3.3Å; D42-W82 WeakPolarHBondContact OD1-CZ3 3.31Å; F43-W82 AromaticContact CD1-CD1 3.42Å; F43-W82 VanDerWaalsContact CD1-CD1 3.42Å; F43-W82 HydrophobicContact CD1-CG 4.18Å; F43-W82 AromaticContact CD1-NE1 3.83Å; F43-W82 HydrophobicContact CD2-CB 4.32Å; F43-W82 HydrophobicContact CD2-CG 4.16Å; F43-W82 HydrophobicContact CE1-CB 4.15Å; F43-W82 AromaticContact CE1-CD1 3.36Å; F43-W82 AromaticContact CE1-CG 4Å; F43-W82 HydrophobicContact CE1-CG 4Å; F43-W82 HydrophobicContact CE2-CB 3.67Å; F43-W82 AromaticContact CE2-CG 3.96Å; F43-W82 HydrophobicContact CE2-CG 3.96Å; F43-W82 AromaticContact CG-CD1 3.85Å; F43-W82 HydrophobicContact CG-CG 4.26Å; F43-W82 HydrophobicContact CZ-CB 3.58Å; F43-W82 AromaticContact CZ-CD1 3.73Å; F43-W82 AromaticContact CZ-CG 3.89Å; F43-W82 HydrophobicContact CZ-CG 3.89Å; F43-W82 VanDerWaalsContact N-CZ2 3.31Å; C47-W82 HydrophobicContact CB-CH2 3.84Å; P48-W82 HydrophobicContact CB-CH2 4.14Å; P48-W82 HydrophobicContact CB-CZ2 3.64Å; P48-W82 HydrophobicContact CG-CH2 4.5Å; P48-W82 HydrophobicContact CG-CZ2 3.93Å; I51-W82 HydrophobicContact CD1-CE3 4.48Å; I51-W82 HydrophobicContact CD1-CH2 3.81Å; I51-W82 HydrophobicContact CD1-CZ3 3.45Å; I51-W82 VanDerWaalsContact CD1-CZ3 3.45Å; T78-W82 WeakPolarHBondContact O-CB 3.49Å; T78-W82 PolarHBondContact O-N 3.06Å; H79-W82 PolarHBondContact O-N 3.06Å; L80-W82 VanDerWaalsContact C-N 3.29Å; L80-W82 PolarHBondContact O-N 3.33Å; W82-N84 VanDerWaalsContact C-N 3.32Å; W82-T85 WeakPolarHBondContact O-CB 3.28Å; W82-T85 PolarHBondContact O-N 2.92Å; W82-T85 VanDerWaalsContact O-N 3.15Å; W82-G90 PolarHBondContact NE1-O 2.7Å; W82-L92 HydrophobicContact CD2-CD1 3.86Å; W82-L92 HydrophobicContact CD2-CD2 4.12Å; W82-L92 HydrophobicContact CD2-CG 3.67Å; W82-L92 HydrophobicContact CE3-CD1 3.52Å; W82-L92 HydrophobicContact CE3-CD2 4.12Å; W82-L92 HydrophobicContact CE3-CG 3.82Å; W82-L92 HydrophobicContact CG-CD1 4.32Å; W82-L92 HydrophobicContact CG-CG 4.06Å; W82-L92 HydrophobicContact CH2-CD2 3.99Å; W82-L92 HydrophobicContact CZ2-CD2 3.99Å; W82-L92 HydrophobicContact CZ2-CG 4.45Å; W82-L92 HydrophobicContact CZ3-CD1 4Å; W82-L92 HydrophobicContact CZ3-CD2 4.04Å; W82-L92 HydrophobicContact CZ3-CG 4.25Å; W82-L92 PolarHBondContact O-N 2.75Å; W82-L92 VanDerWaalsContact O-N 3.08Å
83I97.8Very high97.1Very high15 Ų1552.4 Ų52.48%0.07728%0.278CS..Hα-helixtrans-58-45168.8-73.8168.6000110.8V16 H79 L80 T85 L92 G93 M95 L99V16-I83 HydrophobicContact CB-CD1 3.96Å; V16-I83 HydrophobicContact CG1-CD1 3.58Å; H79-I83 WeakPolarHBondContact O-CB 3.2Å; H79-I83 VanDerWaalsContact O-CG1 3.29Å; H79-I83 WeakPolarHBondContact O-CG1 3.44Å; H79-I83 PolarHBondContact O-N 2.85Å; L80-I83 PolarHBondContact O-N 3.03Å; I83-T85 PolarHBondContact O-N 3.47Å; I83-L92 HydrophobicContact CG1-CD1 4.14Å; I83-G93 CarbonylContact O-C 3.51Å; I83-G93 WeakPolarHBondContact O-CA 3.22Å; I83-G93 PolarHBondContact O-N 3.33Å; I83-M95 HydrophobicContact CD1-CB 4.45Å; I83-M95 HydrophobicContact CD1-CG 4.1Å; I83-M95 HydrophobicContact CG1-CG 3.73Å; I83-L99 HydrophobicContact CD1-CD1 3.9Å; I83-L99 HydrophobicContact CG1-CD1 4.13Å
84N97.2Very high96.9Very high115 Ų11557.1 Ų57.162%0.61531%0.312SS*.THydrogen-bonded Turntrans-73.1-10.1178.9-69-27.4000113.6L80 A81 W82L80-N84 WeakPolarHBondContact O-CB 3.29Å; L80-N84 VanDerWaalsContact O-CG 3.22Å; L80-N84 PolarHBondContact O-N 3.47Å; L80-N84 PolarHBondContact O-ND2 2.9Å; L80-N84 VanDerWaalsContact O-ND2 3.14Å; A81-N84 PolarHBondContact O-N 3.04Å; W82-N84 VanDerWaalsContact C-N 3.32Å
85T97.3Very high96.8Very high31 Ų3156.7 Ų56.719%0.1931%0.309CS..SBendtrans-81.7130.1175.7-57.30000109.7A81 W82 I83 Q89 G91 L92 G93A81-T85 PolarHBondContact O-N 3.31Å; A81-T85 VanDerWaalsContact O-N 3.11Å; A81-T85 PolarHBondContact O-OG1 3.23Å; W82-T85 WeakPolarHBondContact O-CB 3.28Å; W82-T85 PolarHBondContact O-N 2.92Å; W82-T85 VanDerWaalsContact O-N 3.15Å; I83-T85 PolarHBondContact O-N 3.47Å; T85-Q89 HydrophobicContact CG2-CB 4.17Å; T85-G91 CarbonylContact O-C 3.52Å; T85-G91 VanDerWaalsContact O-CA 3.3Å; T85-G91 WeakPolarHBondContact O-CA 3.31Å; T85-L92 PolarHBondContact O-N 2.9Å; T85-G93 PolarHBondContact O-N 3.44Å
86P96.2Very high96.7Very high65 Ų6558.5 Ų58.542%0.42232%0.317SS..  trans-62.3142.6177.8-23.934000112.7K88 Q89 G91P86-K88 PolarHBondContact O-N 2.89Å; P86-K88 VanDerWaalsContact O-N 3.15Å; P86-Q89 WeakPolarHBondContact O-CA 3.45Å; P86-Q89 PolarHBondContact O-N 3.39Å; P86-G91 PolarHBondContact O-N 3.41Å; P86-G91 VanDerWaalsContact O-N 3.11Å
87R95.3Very high96.7Very high99 Ų9956.8 Ų56.837%0.37431%0.309SS..G310 helixtrans-55-35177.3-66.5-176.3-179.1-177.21.3114I52 E56 Q89 G90 G91 L92I52-R87 HydrophobicContact CD1-CG 3.96Å; I52-R87 VanDerWaalsContact CG2-CZ 3.49Å; E56-R87 IonicContact OE1-CZ 3.57Å; E56-R87 IonicContact OE1-NH1 2.65Å; E56-R87 PolarHBondContact OE1-NH1 3.14Å; E56-R87 IonicContact OE1-NH2 3.99Å; R87-Q89 PolarHBondContact O-N 2.98Å; R87-Q89 VanDerWaalsContact O-N 3.13Å; R87-G90 PolarHBondContact O-N 2.77Å; R87-G91 WeakPolarHBondContact CA-O 3.46Å; R87-L92 VanDerWaalsContact CG-O 3.22Å; R87-L92 WeakPolarHBondContact CG-O 3.47Å; R87-L92 PolarHBondContact NE-O 3.04Å
88K95Very high96.7Very high215 Ų21551.2 Ų51.294%0.93529%0.286SS*.G310 helixtrans-63.3-16175.9-65.9-172.6179.5-178.60113.8P86P86-K88 PolarHBondContact O-N 2.89Å; P86-K88 VanDerWaalsContact O-N 3.15Å
89Q94.6Very high96.7Very high149 Ų14949.3 Ų49.370%0.69627%0.274SS*.G310 helixtrans-108.315.2176.5-60.2178.711.100111.8T85 P86 R87T85-Q89 HydrophobicContact CG2-CB 4.17Å; P86-Q89 WeakPolarHBondContact O-CA 3.45Å; P86-Q89 PolarHBondContact O-N 3.39Å; R87-Q89 PolarHBondContact O-N 2.98Å; R87-Q89 VanDerWaalsContact O-N 3.13Å
90G93.9Very high96.7Very high37 Ų3749.3 Ų49.338%0.38127%0.274SS..THydrogen-bonded Turntrans8112.4-177.300000114.6W82 R87W82-G90 PolarHBondContact NE1-O 2.7Å; R87-G90 PolarHBondContact O-N 2.77Å
91G96.5Very high96.8Very high1 Ų148 Ų481%0.0127%0.269CS..  trans-82.7-177.5171.700000114T85 P86 R87T85-G91 CarbonylContact O-C 3.52Å; T85-G91 VanDerWaalsContact O-CA 3.3Å; T85-G91 WeakPolarHBondContact O-CA 3.31Å; P86-G91 PolarHBondContact O-N 3.41Å; P86-G91 VanDerWaalsContact O-N 3.11Å; R87-G91 WeakPolarHBondContact CA-O 3.46Å
92L97.2Very high96.8Very high0 Ų045.9 Ų45.90%025%0.251CS..  trans-95.4-33179.8-58.3179.1000113P48 I51 I52 W82 I83 T85 R87 M95 L99P48-L92 HydrophobicContact CB-CD2 3.83Å; I51-L92 HydrophobicContact CB-CD2 4.06Å; I51-L92 HydrophobicContact CD1-CD1 4.45Å; I51-L92 HydrophobicContact CD1-CD2 4.2Å; I51-L92 HydrophobicContact CG2-CD1 4.01Å; I51-L92 HydrophobicContact CG2-CD2 4Å; I52-L92 HydrophobicContact CG1-CD2 4.34Å; W82-L92 HydrophobicContact CD2-CD1 3.86Å; W82-L92 HydrophobicContact CD2-CD2 4.12Å; W82-L92 HydrophobicContact CD2-CG 3.67Å; W82-L92 HydrophobicContact CE3-CD1 3.52Å; W82-L92 HydrophobicContact CE3-CD2 4.12Å; W82-L92 HydrophobicContact CE3-CG 3.82Å; W82-L92 HydrophobicContact CG-CD1 4.32Å; W82-L92 HydrophobicContact CG-CG 4.06Å; W82-L92 HydrophobicContact CH2-CD2 3.99Å; W82-L92 HydrophobicContact CZ2-CD2 3.99Å; W82-L92 HydrophobicContact CZ2-CG 4.45Å; W82-L92 HydrophobicContact CZ3-CD1 4Å; W82-L92 HydrophobicContact CZ3-CD2 4.04Å; W82-L92 HydrophobicContact CZ3-CG 4.25Å; W82-L92 PolarHBondContact O-N 2.75Å; W82-L92 VanDerWaalsContact O-N 3.08Å; I83-L92 HydrophobicContact CG1-CD1 4.14Å; T85-L92 PolarHBondContact O-N 2.9Å; R87-L92 VanDerWaalsContact CG-O 3.22Å; R87-L92 WeakPolarHBondContact CG-O 3.47Å; R87-L92 PolarHBondContact NE-O 3.04Å; L92-M95 HydrophobicContact CB-CE 3.83Å; L92-M95 HydrophobicContact CB-CG 4.22Å; L92-M95 HydrophobicContact CB-SD 3.87Å; L92-M95 HydrophobicContact CD1-CG 4.38Å; L92-M95 HydrophobicContact CD1-SD 4.15Å; L92-M95 HydrophobicContact CG-SD 4.49Å; L92-M95 WeakPolarHBondContact O-CE 3.48Å; L92-L99 HydrophobicContact CD1-CD1 3.6Å
93G95Very high96.8Very high17 Ų1752.6 Ų52.618%0.17528%0.281CS..  trans66.6-160.5-166.400000112.5I83 T85 M95I83-G93 CarbonylContact O-C 3.51Å; I83-G93 WeakPolarHBondContact O-CA 3.22Å; I83-G93 PolarHBondContact O-N 3.33Å; T85-G93 PolarHBondContact O-N 3.44Å; G93-M95 PolarHBondContact O-N 3.34Å
94S92.8Very high96.8Very high109 Ų10955.8 Ų55.876%0.76230%0.304SS*.SBendtrans-57.9129.4178.8-172.70000111.5
95M96.7Very high96.9Very high13 Ų1353.4 Ų53.46%0.06429%0.29CS..  trans-112.2136.3-179.7-68.5-67.192.600111.4I51 I52 I83 L92 G93I51-M95 HydrophobicContact CG2-SD 3.66Å; I52-M95 HydrophobicContact CG1-CE 4.31Å; I83-M95 HydrophobicContact CD1-CB 4.45Å; I83-M95 HydrophobicContact CD1-CG 4.1Å; I83-M95 HydrophobicContact CG1-CG 3.73Å; L92-M95 HydrophobicContact CB-CE 3.83Å; L92-M95 HydrophobicContact CB-CG 4.22Å; L92-M95 HydrophobicContact CB-SD 3.87Å; L92-M95 HydrophobicContact CD1-CG 4.38Å; L92-M95 HydrophobicContact CD1-SD 4.15Å; L92-M95 HydrophobicContact CG-SD 4.49Å; L92-M95 WeakPolarHBondContact O-CE 3.48Å; G93-M95 PolarHBondContact O-N 3.34Å
96D97.2Very high96.9Very high61 Ų6157.1 Ų57.133%0.32630%0.303SS..SBendtrans-105.613.7175.4-164.817.4000111.7S55 A58 R62S55-D96 PolarHBondContact OG-N 3.4Å; A58-D96 HydrophobicContact CB-CB 4.16Å; R62-D96 IonicContact CZ-OD1 2.76Å; R62-D96 IonicContact CZ-OD2 3.55Å; R62-D96 IonicContact NH1-OD1 3.66Å; R62-D96 PolarHBondContact NH1-OD1 3.15Å; R62-D96 IonicContact NH1-OD2 2.65Å; R62-D96 PolarHBondContact NH1-OD2 2.94Å; R62-D96 PolarHBondContact NH2-O 3.1Å; R62-D96 IonicContact NH2-OD1 3.69Å; R62-D96 PolarHBondContact NH2-OD1 3.26Å; R62-D96 IonicContact NH2-OD2 3.32Å
97I98.5Very high97Very high6 Ų654.5 Ų54.53%0.03129%0.286CS..SBendtrans-130.8146.8174.557.7172.4000109.8F37 I51 F54 A58 V68F37-I97 HydrophobicContact CE1-CD1 3.87Å; F37-I97 HydrophobicContact CZ-CD1 3.95Å; I51-I97 HydrophobicContact CG2-CD1 4.32Å; F54-I97 HydrophobicContact CB-CD1 4.04Å; A58-I97 HydrophobicContact CB-CG2 3.88Å; V68-I97 HydrophobicContact CB-CG2 3.93Å; V68-I97 HydrophobicContact CG1-CG2 4.35Å
98P98.7Very high97.2Very high13 Ų1349.8 Ų49.88%0.08427%0.268CS..  trans-62139.7169-23.836.1000112.1A15 V16 V17 I24 V68 I69 G70A15-P98 HydrophobicContact CB-CB 4.28Å; V16-P98 WeakPolarHBondContact O-CA 3.43Å; V17-P98 HydrophobicContact CG2-CB 3.89Å; V17-P98 HydrophobicContact CG2-CG 4.07Å; I24-P98 HydrophobicContact CD1-CB 4.1Å; V68-P98 WeakPolarHBondContact O-CD 3.21Å; I69-P98 HydrophobicContact CG1-CB 4.43Å; I69-P98 HydrophobicContact CG1-CG 4.41Å; I69-P98 HydrophobicContact CG2-CB 4.47Å; G70-P98 PolarHBondContact N-O 2.89Å
99L98.8Very high97.4Very high0 Ų044.3 Ų44.30%024%0.242CC..EExtended strand (participates in β ladder)trans-109.4106.5165-59-174.7000109.5A15 V16 Y39 I51 G70 H79 I83 L92A15-L99 CarbonylContact C-O 3.54Å; A15-L99 WeakPolarHBondContact CA-O 3.5Å; A15-L99 WeakPolarHBondContact CB-O 3.35Å; V16-L99 PolarHBondContact N-O 3.12Å; V16-L99 PolarHBondContact O-N 3.28Å; V16-L99 VanDerWaalsContact O-N 3.12Å; Y39-L99 HydrophobicContact CE1-CD2 4.48Å; I51-L99 HydrophobicContact CG2-CD2 3.95Å; G70-L99 CarbonylContact O-C 3.51Å; G70-L99 WeakPolarHBondContact O-CA 3.5Å; H79-L99 HydrophobicContact CB-CB 4.3Å; H79-L99 HydrophobicContact CB-CD1 4.33Å; H79-L99 PolarHBondContact CD2-O 2.96Å; I83-L99 HydrophobicContact CD1-CD1 3.9Å; I83-L99 HydrophobicContact CG1-CD1 4.13Å; L92-L99 HydrophobicContact CD1-CD1 3.6Å
100L98.9Very high97.6Very high1 Ų140.1 Ų40.11%0.00522%0.224CC..EExtended strand (participates in β ladder)trans-82.1126.8-179.6178.264.6000110.8F11 A15 I24 I69 G70 C71 S72 H79F11-L100 HydrophobicContact CD2-CD2 3.76Å; F11-L100 HydrophobicContact CE2-CD2 4.04Å; F11-L100 HydrophobicContact CG-CD2 4.44Å; A15-L100 HydrophobicContact CB-CB 4.43Å; A15-L100 HydrophobicContact CB-CD1 4.37Å; I24-L100 HydrophobicContact CD1-CB 4.42Å; I24-L100 HydrophobicContact CD1-CD1 4.22Å; I24-L100 HydrophobicContact CG1-CD1 3.99Å; I69-L100 HydrophobicContact CG2-CB 3.99Å; G70-L100 PolarHBondContact O-N 2.75Å; C71-L100 WeakPolarHBondContact CA-O 3.45Å; C71-L100 HydrophobicContact CB-CB 4.23Å; S72-L100 PolarHBondContact N-O 2.91Å; H79-L100 PolarHBondContact NE2-O 3.21Å
101A98.8Very high97.8Very high13 Ų1338.4 Ų38.411%0.10721%0.206CC..EExtended strand (participates in β ladder)trans-89.8106.6175.200000110.8T14 D74 Q76 K103T14-A101 WeakPolarHBondContact O-CB 3.46Å; T14-A101 PolarHBondContact O-N 2.81Å; D74-A101 WeakPolarHBondContact O-CB 3.37Å; Q76-A101 HydrophobicContact CB-CB 4.13Å; A101-K103 VanDerWaalsContact C-N 3.34Å; A101-K103 PolarHBondContact O-N 3.31Å
102D98.8Very high97.9Very high4 Ų439.9 Ų39.92%0.02122%0.221CC..  trans-93.261.1172.4-17827.1000111.4S72 T73 S104 M105 K106 V107 A108S72-D102 WeakPolarHBondContact O-CB 3.28Å; S72-D102 PolarHBondContact O-N 3.18Å; T73-D102 WeakPolarHBondContact CA-O 3.48Å; D102-S104 PolarHBondContact O-N 2.75Å; D102-S104 VanDerWaalsContact O-N 3.08Å; D102-S104 PolarHBondContact OD1-OG 2.87Å; D102-M105 PolarHBondContact O-N 2.93Å; D102-M105 PolarHBondContact OD1-N 3.19Å; D102-M105 WeakPolarHBondContact OD2-CA 3.15Å; D102-K106 PolarHBondContact OD1-N 2.96Å; D102-K106 PolarHBondContact OD2-N 3.49Å; D102-V107 HydrophobicContact CB-CB 4.06Å; D102-V107 HydrophobicContact CB-CG2 4.25Å; D102-V107 VanDerWaalsContact CG-N 3.33Å; D102-V107 PolarHBondContact OD1-N 3.18Å; D102-V107 VanDerWaalsContact OD1-N 3.15Å; D102-V107 WeakPolarHBondContact OD2-CA 3.48Å; D102-V107 WeakPolarHBondContact OD2-CB 3.34Å; D102-V107 PolarHBondContact OD2-N 3.37Å; D102-A108 WeakPolarHBondContact OD2-CB 3.34Å; D102-A108 PolarHBondContact OD2-N 3.08Å
103K97.8Very high97.9Very high141 Ų14140 Ų4061%0.61322%0.222SC*.THydrogen-bonded Turntrans-62.4-24.3-175-166.253.6176.2173.10113.8T73 A101 M105T73-K103 WeakPolarHBondContact O-CD 3.41Å; A101-K103 VanDerWaalsContact C-N 3.34Å; A101-K103 PolarHBondContact O-N 3.31Å; K103-M105 VanDerWaalsContact C-N 3.31Å
104S97.6Very high98.1Very high82 Ų8239.9 Ų39.957%0.57322%0.218SC*.THydrogen-bonded Turntrans-80.1-10.4176.270.60000114.1D102 K106D102-S104 PolarHBondContact O-N 2.75Å; D102-S104 VanDerWaalsContact O-N 3.08Å; D102-S104 PolarHBondContact OD1-OG 2.87Å; S104-K106 PolarHBondContact O-N 2.99Å; S104-K106 VanDerWaalsContact O-N 3.09Å; S104-K106 WeakPolarHBondContact OG-CB 3.35Å; S104-K106 PolarHBondContact OG-N 3.36Å
105M98.5Very high98.4Very high64 Ų6436.6 Ų36.632%0.31519%0.191SC..SBendtrans59.910.1-170.5-44.8172.3177.800113.7T73 D102 K103 R109 L114T73-M105 HydrophobicContact CG2-CB 4.2Å; T73-M105 HydrophobicContact CG2-CG 3.81Å; D102-M105 PolarHBondContact O-N 2.93Å; D102-M105 PolarHBondContact OD1-N 3.19Å; D102-M105 WeakPolarHBondContact OD2-CA 3.15Å; K103-M105 VanDerWaalsContact C-N 3.31Å; M105-R109 WeakPolarHBondContact O-CB 3.29Å; M105-R109 PolarHBondContact O-N 3.35Å; M105-R109 PolarHBondContact O-NH1 2.85Å; M105-L114 HydrophobicContact CB-CD1 3.98Å; M105-L114 HydrophobicContact CB-CD2 3.7Å; M105-L114 HydrophobicContact CG-CD1 4.3Å; M105-L114 HydrophobicContact SD-CD1 4.32Å; M105-L114 HydrophobicContact SD-CD2 4.38Å
106K98.4Very high98.4Very high109 Ų10941.8 Ų41.847%0.47422%0.215SC..Hα-helixtrans-69.8-43.3-175.7-175.9-175.7-178.6-58.40110.3D102 S104 R109 D110D102-K106 PolarHBondContact OD1-N 2.96Å; D102-K106 PolarHBondContact OD2-N 3.49Å; S104-K106 PolarHBondContact O-N 2.99Å; S104-K106 VanDerWaalsContact O-N 3.09Å; S104-K106 WeakPolarHBondContact OG-CB 3.35Å; S104-K106 PolarHBondContact OG-N 3.36Å; K106-R109 PolarHBondContact O-N 2.73Å; K106-D110 IonicContact NZ-OD1 3.21Å; K106-D110 IonicContact NZ-OD2 2.77Å; K106-D110 PolarHBondContact NZ-OD2 3.4Å; K106-D110 WeakPolarHBondContact O-CB 3.33Å; K106-D110 PolarHBondContact O-N 3.1Å
107V98.8Very high98.4Very high10 Ų1047.6 Ų47.66%0.06124%0.241CC..Hα-helixtrans-66.8-47.4-177.4-171.70000109.9F11 F38 D102 R109 D110 Y111F11-V107 HydrophobicContact CB-CB 4.43Å; F11-V107 HydrophobicContact CB-CG1 3.65Å; F11-V107 HydrophobicContact CB-CG2 3.88Å; F11-V107 HydrophobicContact CG-CG1 4.24Å; F38-V107 HydrophobicContact CE1-CB 4.47Å; F38-V107 HydrophobicContact CE1-CG1 4.08Å; F38-V107 HydrophobicContact CZ-CG1 3.87Å; D102-V107 HydrophobicContact CB-CB 4.06Å; D102-V107 HydrophobicContact CB-CG2 4.25Å; D102-V107 VanDerWaalsContact CG-N 3.33Å; D102-V107 PolarHBondContact OD1-N 3.18Å; D102-V107 VanDerWaalsContact OD1-N 3.15Å; D102-V107 WeakPolarHBondContact OD2-CA 3.48Å; D102-V107 WeakPolarHBondContact OD2-CB 3.34Å; D102-V107 PolarHBondContact OD2-N 3.37Å; V107-R109 VanDerWaalsContact C-N 3.31Å; V107-R109 PolarHBondContact O-N 2.83Å; V107-D110 PolarHBondContact O-N 2.82Å; V107-Y111 HydrophobicContact CG1-CD2 4.06Å; V107-Y111 HydrophobicContact CG1-CE2 4.18Å; V107-Y111 WeakPolarHBondContact O-CB 3.38Å; V107-Y111 VanDerWaalsContact O-CD2 3.29Å; V107-Y111 WeakPolarHBondContact O-CD2 3.43Å; V107-Y111 PolarHBondContact O-N 2.73Å
108A98.7Very high98.3Very high0 Ų051 Ų510%026%0.262CS..Hα-helixtrans-59.4-40.5175.600000112.2F38 D102 Y111 G112 V113 L114 P121F38-A108 HydrophobicContact CD1-CB 4.16Å; F38-A108 HydrophobicContact CE1-CB 3.95Å; D102-A108 WeakPolarHBondContact OD2-CB 3.34Å; D102-A108 PolarHBondContact OD2-N 3.08Å; A108-Y111 CarbonylContact O-C 3.45Å; A108-G112 PolarHBondContact O-N 2.88Å; A108-V113 HydrophobicContact CB-CG2 4.29Å; A108-V113 WeakPolarHBondContact O-CG2 3.38Å; A108-V113 PolarHBondContact O-N 2.96Å; A108-L114 HydrophobicContact CB-CB 3.96Å; A108-L114 HydrophobicContact CB-CD1 4.17Å; A108-L114 PolarHBondContact O-N 2.82Å; A108-P121 HydrophobicContact CB-CB 4.1Å
109R98.5Very high98.3Very high101 Ų10150.9 Ų50.938%0.38126%0.263SS..Hα-helixtrans-67.5-45.2176.5-173.9178.3-67.3102.2-2.4112.6M105 K106 V107 Y111 G112 L114 E116M105-R109 WeakPolarHBondContact O-CB 3.29Å; M105-R109 PolarHBondContact O-N 3.35Å; M105-R109 PolarHBondContact O-NH1 2.85Å; K106-R109 PolarHBondContact O-N 2.73Å; V107-R109 VanDerWaalsContact C-N 3.31Å; V107-R109 PolarHBondContact O-N 2.83Å; R109-Y111 VanDerWaalsContact C-N 3.26Å; R109-Y111 PolarHBondContact O-N 2.83Å; R109-G112 WeakPolarHBondContact O-CA 3.39Å; R109-G112 PolarHBondContact O-N 3.47Å; R109-L114 HydrophobicContact CB-CB 4.38Å; R109-L114 HydrophobicContact CB-CD2 4.04Å; R109-L114 VanDerWaalsContact CZ-CD2 3.48Å; R109-E116 WeakPolarHBondContact CD-OE1 3.49Å; R109-E116 IonicContact CZ-OE1 3.4Å; R109-E116 IonicContact CZ-OE2 3.01Å; R109-E116 IonicContact NE-OE1 3.07Å; R109-E116 PolarHBondContact NE-OE1 3.4Å; R109-E116 IonicContact NE-OE2 2.89Å; R109-E116 PolarHBondContact NE-OE2 2.73Å; R109-E116 IonicContact NH2-OE1 3.94Å; R109-E116 IonicContact NH2-OE2 3.94Å; R109-E116 PolarHBondContact NH2-OE2 2.79Å
110D98.7Very high98.2Very high61 Ų6152.2 Ų52.233%0.32627%0.27SS..Hα-helixtrans-63.2-35.6178.7-72.4-13.1000111.7P9 K106 V107 G112P9-D110 HydrophobicContact CB-CB 3.95Å; K106-D110 IonicContact NZ-OD1 3.21Å; K106-D110 IonicContact NZ-OD2 2.77Å; K106-D110 PolarHBondContact NZ-OD2 3.4Å; K106-D110 WeakPolarHBondContact O-CB 3.33Å; K106-D110 PolarHBondContact O-N 3.1Å; V107-D110 PolarHBondContact O-N 2.82Å; D110-G112 PolarHBondContact O-N 2.81Å
111Y98.8Very high98.2Very high0 Ų052.2 Ų52.20%027%0.27CS..THydrogen-bonded Turntrans-81.5-1.1172.3-80.2-99.2000113.2P2 P9 F11 L36 F38 V107 A108 R109 V113 F126 I128P2-Y111 VanDerWaalsContact CD-C 3.49Å; P2-Y111 WeakPolarHBondContact CD-O 3.5Å; P2-Y111 HydrophobicContact CG-CD1 4.28Å; P9-Y111 HydrophobicContact CB-CD2 4.15Å; P9-Y111 HydrophobicContact CB-CE2 3.87Å; P9-Y111 HydrophobicContact CG-CD2 4.27Å; P9-Y111 HydrophobicContact CG-CE2 4.21Å; P9-Y111 WeakPolarHBondContact O-CE2 3.43Å; P9-Y111 PolarHBondContact O-OH 2.85Å; P9-Y111 VanDerWaalsContact O-OH 3.14Å; F11-Y111 HydrophobicContact CD1-CE2 4.12Å; L36-Y111 HydrophobicContact CD2-CD1 4.22Å; L36-Y111 HydrophobicContact CD2-CD2 4.38Å; L36-Y111 HydrophobicContact CD2-CE1 3.68Å; L36-Y111 HydrophobicContact CD2-CE2 3.87Å; L36-Y111 VanDerWaalsContact CD2-CZ 3.46Å; F38-Y111 HydrophobicContact CE2-CD1 4.19Å; F38-Y111 HydrophobicContact CE2-CD2 4.44Å; F38-Y111 AromaticContact CE2-CG 3.9Å; F38-Y111 HydrophobicContact CE2-CG 3.9Å; F38-Y111 HydrophobicContact CZ-CD2 4.05Å; F38-Y111 AromaticContact CZ-CG 3.9Å; F38-Y111 HydrophobicContact CZ-CG 3.9Å; V107-Y111 HydrophobicContact CG1-CD2 4.06Å; V107-Y111 HydrophobicContact CG1-CE2 4.18Å; V107-Y111 WeakPolarHBondContact O-CB 3.38Å; V107-Y111 VanDerWaalsContact O-CD2 3.29Å; V107-Y111 WeakPolarHBondContact O-CD2 3.43Å; V107-Y111 PolarHBondContact O-N 2.73Å; A108-Y111 CarbonylContact O-C 3.45Å; R109-Y111 VanDerWaalsContact C-N 3.26Å; R109-Y111 PolarHBondContact O-N 2.83Å; Y111-V113 VanDerWaalsContact C-N 3.3Å; Y111-V113 PolarHBondContact O-N 3.49Å; Y111-F126 HydrophobicContact CD1-CB 4.41Å; Y111-F126 AromaticContact CD1-CD1 3.72Å; Y111-F126 HydrophobicContact CD1-CD1 3.72Å; Y111-F126 AromaticContact CD1-CD2 3.6Å; Y111-F126 HydrophobicContact CD1-CD2 3.6Å; Y111-F126 AromaticContact CD1-CE1 3.8Å; Y111-F126 HydrophobicContact CD1-CE1 3.8Å; Y111-F126 AromaticContact CD1-CE2 3.68Å; Y111-F126 HydrophobicContact CD1-CE2 3.68Å; Y111-F126 AromaticContact CD1-CG 3.63Å; Y111-F126 HydrophobicContact CD1-CG 3.63Å; Y111-F126 AromaticContact CD1-CZ 3.79Å; Y111-F126 HydrophobicContact CD1-CZ 3.79Å; Y111-F126 HydrophobicContact CE1-CB 4.22Å; Y111-F126 HydrophobicContact CE1-CD1 4.21Å; Y111-F126 HydrophobicContact CE1-CD2 4.17Å; Y111-F126 AromaticContact CE1-CG 3.93Å; Y111-F126 HydrophobicContact CE1-CG 3.93Å; Y111-F126 HydrophobicContact CG-CD2 4.48Å; Y111-F126 HydrophobicContact CG-CE2 4.22Å; Y111-F126 HydrophobicContact CG-CZ 4.31Å; Y111-F126 WeakPolarHBondContact O-CZ 3.42Å; Y111-I128 HydrophobicContact CE1-CD1 4.42Å
112G98.4Very high98.1Very high32 Ų3254.9 Ų54.933%0.3328%0.279SS..THydrogen-bonded Turntrans68.223.9172.700000114.9A108 R109 D110A108-G112 PolarHBondContact O-N 2.88Å; R109-G112 WeakPolarHBondContact O-CA 3.39Å; R109-G112 PolarHBondContact O-N 3.47Å; D110-G112 PolarHBondContact O-N 2.81Å
113V98.6Very high98.1Very high2 Ų255.1 Ų55.11%0.01228%0.28CS..  trans-111.7-4.8-176.9-66.30000113M1 F38 A108 Y111 D115 P121 F122 F126 V139M1-V113 HydrophobicContact SD-CG1 4.37Å; F38-V113 HydrophobicContact CB-CG2 4.25Å; F38-V113 HydrophobicContact CD1-CG2 4.05Å; F38-V113 HydrophobicContact CD2-CG2 3.81Å; F38-V113 HydrophobicContact CE1-CG2 4.31Å; F38-V113 HydrophobicContact CE2-CG2 4.09Å; F38-V113 HydrophobicContact CG-CG2 3.77Å; F38-V113 HydrophobicContact CZ-CG2 4.3Å; A108-V113 HydrophobicContact CB-CG2 4.29Å; A108-V113 WeakPolarHBondContact O-CG2 3.38Å; A108-V113 PolarHBondContact O-N 2.96Å; Y111-V113 VanDerWaalsContact C-N 3.3Å; Y111-V113 PolarHBondContact O-N 3.49Å; V113-D115 PolarHBondContact O-N 2.91Å; V113-P121 HydrophobicContact CG2-CB 4.13Å; V113-P121 CarbonylContact O-C 3.59Å; V113-P121 VanDerWaalsContact O-CA 3.24Å; V113-P121 WeakPolarHBondContact O-CA 3.31Å; V113-F122 WeakPolarHBondContact O-CD2 3.24Å; V113-F122 PolarHBondContact O-N 3.32Å; V113-F126 HydrophobicContact CG1-CE2 3.92Å; V113-F126 HydrophobicContact CG1-CZ 3.61Å; V113-V139 HydrophobicContact CG1-CG2 4.13Å
114L98.6Very high98.2Very high16 Ų1648.4 Ų48.48%0.08425%0.251CS..BIsolated β-bridgetrans-68.2127.5173.8-174.568000110.4T73 M105 A108 R109 E116T73-L114 HydrophobicContact CG2-CD1 4.28Å; M105-L114 HydrophobicContact CB-CD1 3.98Å; M105-L114 HydrophobicContact CB-CD2 3.7Å; M105-L114 HydrophobicContact CG-CD1 4.3Å; M105-L114 HydrophobicContact SD-CD1 4.32Å; M105-L114 HydrophobicContact SD-CD2 4.38Å; A108-L114 HydrophobicContact CB-CB 3.96Å; A108-L114 HydrophobicContact CB-CD1 4.17Å; A108-L114 PolarHBondContact O-N 2.82Å; R109-L114 HydrophobicContact CB-CB 4.38Å; R109-L114 HydrophobicContact CB-CD2 4.04Å; R109-L114 VanDerWaalsContact CZ-CD2 3.48Å; L114-E116 WeakPolarHBondContact CD2-OE2 3.32Å; L114-E116 PolarHBondContact O-N 2.66Å
115D97.9Very high98.2Very high39 Ų3944.6 Ų44.621%0.20922%0.224CC..  trans-79109.6159.8177.34.1000108.6V113 E117 T118 G119 I120 F122V113-D115 PolarHBondContact O-N 2.91Å; D115-E117 PolarHBondContact O-N 3.24Å; D115-E117 WeakPolarHBondContact OD1-CB 3.41Å; D115-E117 PolarHBondContact OD1-N 3.13Å; D115-T118 WeakPolarHBondContact CB-OG1 3.5Å; D115-T118 PolarHBondContact O-N 3.34Å; D115-T118 VanDerWaalsContact OD2-CG2 3.24Å; D115-T118 WeakPolarHBondContact OD2-CG2 3.4Å; D115-T118 PolarHBondContact OD2-OG1 3.5Å; D115-G119 WeakPolarHBondContact O-CA 3.43Å; D115-G119 PolarHBondContact O-N 3.18Å; D115-I120 WeakPolarHBondContact CB-O 3.48Å; D115-I120 PolarHBondContact N-O 2.9Å; D115-F122 HydrophobicContact CB-CD2 4.46Å; D115-F122 HydrophobicContact CB-CE2 3.86Å; D115-F122 HydrophobicContact CB-CZ 4.2Å
116E97.4Very high98.2Very high122 Ų12241.6 Ų41.657%0.5721%0.209SC*.THydrogen-bonded Turntrans-69.3-17.8-176.9-63.8-74.9-172.200112.9R109 L114R109-E116 WeakPolarHBondContact CD-OE1 3.49Å; R109-E116 IonicContact CZ-OE1 3.4Å; R109-E116 IonicContact CZ-OE2 3.01Å; R109-E116 IonicContact NE-OE1 3.07Å; R109-E116 PolarHBondContact NE-OE1 3.4Å; R109-E116 IonicContact NE-OE2 2.89Å; R109-E116 PolarHBondContact NE-OE2 2.73Å; R109-E116 IonicContact NH2-OE1 3.94Å; R109-E116 IonicContact NH2-OE2 3.94Å; R109-E116 PolarHBondContact NH2-OE2 2.79Å; L114-E116 WeakPolarHBondContact CD2-OE2 3.32Å; L114-E116 PolarHBondContact O-N 2.66Å
117E97.4Very high98.3Very high183 Ų18336.4 Ų36.486%0.85519%0.186SC*.THydrogen-bonded Turntrans-78-40.3176.3-173.9175172.100111.2D115D115-E117 PolarHBondContact O-N 3.24Å; D115-E117 WeakPolarHBondContact OD1-CB 3.41Å; D115-E117 PolarHBondContact OD1-N 3.13Å
118T97Very high98.3Very high77 Ų7736 Ų3647%0.47218%0.184SC..THydrogen-bonded Turntrans-104.6-18.5-171.460.60000113.9D115 I120D115-T118 WeakPolarHBondContact CB-OG1 3.5Å; D115-T118 PolarHBondContact O-N 3.34Å; D115-T118 VanDerWaalsContact OD2-CG2 3.24Å; D115-T118 WeakPolarHBondContact OD2-CG2 3.4Å; D115-T118 PolarHBondContact OD2-OG1 3.5Å; T118-I120 VanDerWaalsContact C-N 3.27Å; T118-I120 PolarHBondContact O-N 2.77Å; T118-I120 WeakPolarHBondContact OG1-CG1 3.49Å
119G97.5Very high98.3Very high11 Ų1136.3 Ų36.311%0.11319%0.186CC..SBendtrans74.913.5-178.200000114.3T73 D115T73-G119 PolarHBondContact OG1-O 3.15Å; T73-G119 VanDerWaalsContact OG1-O 3.05Å; D115-G119 WeakPolarHBondContact O-CA 3.43Å; D115-G119 PolarHBondContact O-N 3.18Å
120I97.5Very high98.3Very high28 Ų2834.2 Ų34.214%0.14418%0.182CC..  trans-111.8147.5177.156157.8000110.5P40 L41 D115 T118 L142P40-I120 HydrophobicContact CB-CD1 4.09Å; L41-I120 HydrophobicContact CD1-CG2 4.06Å; L41-I120 HydrophobicContact CD2-CG2 3.65Å; L41-I120 HydrophobicContact CG-CG2 3.68Å; D115-I120 WeakPolarHBondContact CB-O 3.48Å; D115-I120 PolarHBondContact N-O 2.9Å; T118-I120 VanDerWaalsContact C-N 3.27Å; T118-I120 PolarHBondContact O-N 2.77Å; T118-I120 WeakPolarHBondContact OG1-CG1 3.49Å; I120-L142 HydrophobicContact CD1-CD1 4.21Å; I120-L142 HydrophobicContact CD1-CD2 4.46Å
121P98.2Very high98.3Very high1 Ų138.2 Ų38.21%0.00620%0.197CC..BIsolated β-bridgetrans-80.2144.3174.532.3-33.9000111.5F38 Y39 P40 A108 V113F38-P121 HydrophobicContact CB-CB 3.93Å; F38-P121 HydrophobicContact CB-CG 4.17Å; F38-P121 HydrophobicContact CD1-CB 4.19Å; F38-P121 HydrophobicContact CD1-CG 4.44Å; F38-P121 HydrophobicContact CG-CB 4.39Å; Y39-P121 VanDerWaalsContact O-CG 3.29Å; Y39-P121 WeakPolarHBondContact O-CG 3.39Å; P40-P121 WeakPolarHBondContact CA-O 3.32Å; P40-P121 WeakPolarHBondContact CG-O 3.1Å; A108-P121 HydrophobicContact CB-CB 4.1Å; V113-P121 HydrophobicContact CG2-CB 4.13Å; V113-P121 CarbonylContact O-C 3.59Å; V113-P121 VanDerWaalsContact O-CA 3.24Å; V113-P121 WeakPolarHBondContact O-CA 3.31Å
122F98.1Very high98.3Very high69 Ų6940.1 Ų40.130%0.30321%0.206SC..  trans-60.8169.1159.2-70.2-74.1000110.9V113 D115 G124 V139 L142V113-F122 WeakPolarHBondContact O-CD2 3.24Å; V113-F122 PolarHBondContact O-N 3.32Å; D115-F122 HydrophobicContact CB-CD2 4.46Å; D115-F122 HydrophobicContact CB-CE2 3.86Å; D115-F122 HydrophobicContact CB-CZ 4.2Å; F122-G124 PolarHBondContact O-N 3.04Å; F122-V139 HydrophobicContact CB-CG1 3.86Å; F122-L142 HydrophobicContact CD1-CD2 4.06Å; F122-L142 HydrophobicContact CD1-CG 4.43Å
123R98.3Very high98.3Very high10 Ų1040.6 Ų40.64%0.03820%0.201CC..EExtended strand (participates in β ladder)trans-76.465178.3-65.7-174.3-169.1-63-20.8111.4P40 C47 E50 N140 L142 V144 R146P40-R123 HydrophobicContact CG-CG 4.39Å; C47-R123 PolarHBondContact SG-NH1 3Å; E50-R123 IonicContact OE2-CZ 3.71Å; E50-R123 IonicContact OE2-NE 3.79Å; E50-R123 IonicContact OE2-NH1 2.77Å; E50-R123 PolarHBondContact OE2-NH1 3.37Å; R123-N140 HydrophobicContact CB-CB 3.95Å; R123-N140 PolarHBondContact N-O 2.87Å; R123-N140 PolarHBondContact O-N 3.49Å; R123-N140 VanDerWaalsContact O-N 3.13Å; R123-L142 VanDerWaalsContact CZ-O 3.29Å; R123-L142 PolarHBondContact NE-O 3.16Å; R123-L142 PolarHBondContact NH2-O 3.3Å; R123-V144 VanDerWaalsContact CD-O 3.32Å; R123-V144 WeakPolarHBondContact CD-O 3.36Å; R123-R146 VanDerWaalsContact C-NH1 3.3Å; R123-R146 PolarHBondContact O-NH1 3.14Å
124G98.5Very high98.3Very high0 Ų040.6 Ų40.60%020%0.2CC..EExtended strand (participates in β ladder)trans-80.4135.1177.300000112.7F37 F38 F122 T138 R146F37-G124 CarbonylContact C-O 3.53Å; F37-G124 WeakPolarHBondContact CA-O 3.41Å; F38-G124 PolarHBondContact N-O 2.74Å; F122-G124 PolarHBondContact O-N 3.04Å; G124-T138 CarbonylContact C-O 3.47Å; G124-T138 WeakPolarHBondContact CA-O 3.4Å; G124-R146 VanDerWaalsContact C-NH1 3.32Å; G124-R146 PolarHBondContact O-NH1 2.83Å
125L98.9Very high98.3Very high2 Ų242.3 Ų42.31%0.0121%0.206CC..EExtended strand (participates in β ladder)trans-131.3137174-179.1152.9000109V35 L36 F37 F54 I127 I137 T138 T151V35-L125 HydrophobicContact CG1-CD1 4.04Å; V35-L125 HydrophobicContact CG1-CD2 4.33Å; V35-L125 HydrophobicContact CG1-CG 4.05Å; L36-L125 WeakPolarHBondContact O-CA 3.4Å; F37-L125 HydrophobicContact CB-CB 4.16Å; F37-L125 HydrophobicContact CB-CD1 4.1Å; F37-L125 HydrophobicContact CB-CG 4.09Å; F54-L125 HydrophobicContact CE2-CD1 4.27Å; F54-L125 HydrophobicContact CZ-CD1 3.66Å; L125-I127 HydrophobicContact CD2-CG1 4.07Å; L125-I137 WeakPolarHBondContact O-CA 3.32Å; L125-T138 PolarHBondContact N-O 3.02Å; L125-T138 PolarHBondContact O-N 2.85Å; L125-T151 HydrophobicContact CD1-CG2 3.97Å; L125-T151 WeakPolarHBondContact CD1-OG1 3.41Å; L125-T151 HydrophobicContact CD2-CG2 4.12Å
126F98.9Very high98.3Very high0 Ų041.8 Ų41.80%020%0.202CC..EExtended strand (participates in β ladder)trans-131.8128.7-174.3-59.1-89.1000109.5M1 P2 V35 L36 F38 Y111 V113 L134 Q136 I137M1-F126 HydrophobicContact CE-CE1 4.22Å; M1-F126 HydrophobicContact CE-CZ 4.32Å; P2-F126 HydrophobicContact CG-CD1 4.21Å; P2-F126 HydrophobicContact CG-CE1 3.69Å; V35-F126 WeakPolarHBondContact CA-O 3.33Å; L36-F126 PolarHBondContact N-O 3.34Å; L36-F126 PolarHBondContact O-N 2.98Å; F38-F126 HydrophobicContact CD2-CD2 4.04Å; F38-F126 AromaticContact CD2-CE2 3.69Å; F38-F126 HydrophobicContact CD2-CE2 3.69Å; F38-F126 AromaticContact CE2-CD2 3.82Å; F38-F126 HydrophobicContact CE2-CD2 3.82Å; F38-F126 AromaticContact CE2-CE2 3.58Å; F38-F126 HydrophobicContact CE2-CE2 3.58Å; Y111-F126 HydrophobicContact CD1-CB 4.41Å; Y111-F126 AromaticContact CD1-CD1 3.72Å; Y111-F126 HydrophobicContact CD1-CD1 3.72Å; Y111-F126 AromaticContact CD1-CD2 3.6Å; Y111-F126 HydrophobicContact CD1-CD2 3.6Å; Y111-F126 AromaticContact CD1-CE1 3.8Å; Y111-F126 HydrophobicContact CD1-CE1 3.8Å; Y111-F126 AromaticContact CD1-CE2 3.68Å; Y111-F126 HydrophobicContact CD1-CE2 3.68Å; Y111-F126 AromaticContact CD1-CG 3.63Å; Y111-F126 HydrophobicContact CD1-CG 3.63Å; Y111-F126 AromaticContact CD1-CZ 3.79Å; Y111-F126 HydrophobicContact CD1-CZ 3.79Å; Y111-F126 HydrophobicContact CE1-CB 4.22Å; Y111-F126 HydrophobicContact CE1-CD1 4.21Å; Y111-F126 HydrophobicContact CE1-CD2 4.17Å; Y111-F126 AromaticContact CE1-CG 3.93Å; Y111-F126 HydrophobicContact CE1-CG 3.93Å; Y111-F126 HydrophobicContact CG-CD2 4.48Å; Y111-F126 HydrophobicContact CG-CE2 4.22Å; Y111-F126 HydrophobicContact CG-CZ 4.31Å; Y111-F126 WeakPolarHBondContact O-CZ 3.42Å; V113-F126 HydrophobicContact CG1-CE2 3.92Å; V113-F126 HydrophobicContact CG1-CZ 3.61Å; F126-L134 HydrophobicContact CB-CD1 3.79Å; F126-L134 HydrophobicContact CD1-CD1 3.83Å; F126-L134 HydrophobicContact CD1-CD2 4.22Å; F126-L134 HydrophobicContact CG-CD1 4.3Å; F126-Q136 WeakPolarHBondContact CA-O 3.07Å; F126-I137 HydrophobicContact CD1-CB 4.47Å; F126-I137 HydrophobicContact CD1-CG1 3.9Å; F126-I137 HydrophobicContact CD1-CG2 4.32Å; F126-I137 HydrophobicContact CE1-CB 4.43Å; F126-I137 HydrophobicContact CE1-CD1 4.34Å; F126-I137 HydrophobicContact CE1-CG1 4Å; F126-I137 HydrophobicContact CE1-CG2 3.86Å
127I98.9Very high98.4Very high0 Ų038.3 Ų38.30%019%0.187CC..EExtended strand (participates in β ladder)trans-101.6121.1170.3-55.1175.9000108.2Y33 V35 L125 R135 Q136 L154 V155 F158Y33-I127 HydrophobicContact CD1-CG2 3.9Å; Y33-I127 HydrophobicContact CE1-CG2 4.15Å; V35-I127 HydrophobicContact CG2-CG1 4.5Å; L125-I127 HydrophobicContact CD2-CG1 4.07Å; I127-R135 PolarHBondContact O-N 3.31Å; I127-Q136 HydrophobicContact CB-CB 3.9Å; I127-Q136 HydrophobicContact CD1-CB 3.97Å; I127-Q136 HydrophobicContact CD1-CG 4.24Å; I127-Q136 HydrophobicContact CG1-CB 4.05Å; I127-Q136 PolarHBondContact N-O 3.36Å; I127-Q136 VanDerWaalsContact N-O 3.12Å; I127-Q136 PolarHBondContact O-N 2.8Å; I127-L154 HydrophobicContact CD1-CB 3.52Å; I127-L154 HydrophobicContact CD1-CD1 4.31Å; I127-V155 HydrophobicContact CD1-CG2 4.04Å; I127-V155 HydrophobicContact CG1-CG2 4.41Å; I127-V155 HydrophobicContact CG2-CG2 4.03Å; I127-F158 HydrophobicContact CG2-CD2 4.46Å
128I98.9Very high98.5Very high2 Ų231.7 Ų31.71%0.0116%0.159CC..EExtended strand (participates in β ladder)trans-115.2131.4-177.7-56.3167.9000107.7A8 L26 Y33 L34 Y111 Q132 N133 L134A8-I128 HydrophobicContact CB-CD1 3.74Å; A8-I128 HydrophobicContact CB-CG1 3.9Å; A8-I128 HydrophobicContact CB-CG2 4.05Å; L26-I128 HydrophobicContact CD1-CD1 3.98Å; L26-I128 HydrophobicContact CD1-CG2 4.45Å; Y33-I128 CarbonylContact C-O 3.55Å; Y33-I128 WeakPolarHBondContact CA-O 3.43Å; L34-I128 HydrophobicContact CB-CB 4.29Å; L34-I128 HydrophobicContact CD2-CD1 4.18Å; L34-I128 PolarHBondContact N-O 2.99Å; L34-I128 PolarHBondContact O-N 3.48Å; Y111-I128 HydrophobicContact CE1-CD1 4.42Å; I128-Q132 HydrophobicContact CG2-CB 4.49Å; I128-N133 WeakPolarHBondContact CA-O 3.32Å; I128-L134 HydrophobicContact CG1-CD1 4.13Å
129D98.8Very high98.5Very high7 Ų731 Ų314%0.03716%0.155CC..  trans-79.6175.9-17970.119000113.7Y33 K131 Q132 N133 R135Y33-D129 HydrophobicContact CE1-CB 4.01Å; Y33-D129 HydrophobicContact CE2-CB 3.92Å; D129-K131 PolarHBondContact O-N 3.26Å; D129-K131 VanDerWaalsContact O-N 3.15Å; D129-K131 VanDerWaalsContact OD1-C 3.25Å; D129-K131 WeakPolarHBondContact OD1-CA 3.12Å; D129-K131 WeakPolarHBondContact OD1-CB 3.39Å; D129-K131 PolarHBondContact OD1-N 2.99Å; D129-Q132 WeakPolarHBondContact O-CA 3.19Å; D129-Q132 PolarHBondContact O-N 3.46Å; D129-Q132 PolarHBondContact OD1-N 3.05Å; D129-N133 PolarHBondContact N-O 2.87Å; D129-N133 PolarHBondContact OD1-N 2.74Å; D129-R135 HydrophobicContact CB-CG 3.78Å; D129-R135 WeakPolarHBondContact OD2-CD 3.3Å; D129-R135 IonicContact OD2-CZ 3.76Å; D129-R135 IonicContact OD2-NE 3.35Å; D129-R135 IonicContact OD2-NH1 2.82Å; D129-R135 PolarHBondContact OD2-NH1 3.37Å
130D98.6Very high98.5Very high57 Ų5732.3 Ų32.331%0.30516%0.159SC..THydrogen-bonded Turntrans-62.2-18.3179.268.7-41.4000114.1G31 K32 Y33G31-D130 PolarHBondContact N-O 2.99Å; K32-D130 WeakPolarHBondContact O-CA 3.32Å; Y33-D130 HydrophobicContact CD2-CB 4.44Å
131K98.5Very high98.4Very high145 Ų14535.7 Ų35.763%0.6318%0.177SC*.THydrogen-bonded Turntrans-96.76.8174.4-60.1167.9-167.6166.40112.4D129 N133D129-K131 PolarHBondContact O-N 3.26Å; D129-K131 VanDerWaalsContact O-N 3.15Å; D129-K131 VanDerWaalsContact OD1-C 3.25Å; D129-K131 WeakPolarHBondContact OD1-CA 3.12Å; D129-K131 WeakPolarHBondContact OD1-CB 3.39Å; D129-K131 PolarHBondContact OD1-N 2.99Å; K131-N133 VanDerWaalsContact C-N 3.3Å; K131-N133 PolarHBondContact O-N 3.12Å
132Q98.6Very high98.2Very high40 Ų4038.5 Ų38.519%0.18719%0.192CC..SBendtrans67.722.2179.3-44.5-169.8-8500114.8P7 A8 L26 S27 K30 I128 D129P7-Q132 WeakPolarHBondContact CA-O 3.39Å; A8-Q132 PolarHBondContact N-O 3.31Å; L26-Q132 PolarHBondContact O-NE2 3.34Å; S27-Q132 VanDerWaalsContact CA-NE2 3.35Å; K30-Q132 HydrophobicContact CB-CG 4.41Å; K30-Q132 HydrophobicContact CG-CG 4.39Å; I128-Q132 HydrophobicContact CG2-CB 4.49Å; D129-Q132 WeakPolarHBondContact O-CA 3.19Å; D129-Q132 PolarHBondContact O-N 3.46Å; D129-Q132 PolarHBondContact OD1-N 3.05Å
133N98.7Very high98.1Very high42 Ų4239.7 Ų39.723%0.22521%0.206CC..BIsolated β-bridgetrans-90.2144.1173-57.3-63.1000110.9K6 I128 D129 K131 R135K6-N133 CarbonylContact O-C 3.58Å; K6-N133 VanDerWaalsContact O-CA 3.31Å; K6-N133 WeakPolarHBondContact O-CA 3.15Å; I128-N133 WeakPolarHBondContact CA-O 3.32Å; D129-N133 PolarHBondContact N-O 2.87Å; D129-N133 PolarHBondContact OD1-N 2.74Å; K131-N133 VanDerWaalsContact C-N 3.3Å; K131-N133 PolarHBondContact O-N 3.12Å; N133-R135 PolarHBondContact O-N 3.37Å
134L98.8Very high97.9Very high1 Ų143.3 Ų43.31%0.00523%0.229CC..EExtended strand (participates in β ladder)trans-76.6124.6177.2-175.364.6000110.9P2 L4 Q5 K6 A8 F126 I128 I137P2-L134 HydrophobicContact CB-CD2 3.79Å; P2-L134 HydrophobicContact CG-CD2 3.57Å; L4-L134 HydrophobicContact CD2-CD2 4.48Å; L4-L134 HydrophobicContact CD2-CG 4.2Å; Q5-L134 PolarHBondContact N-O 2.94Å; K6-L134 PolarHBondContact O-N 2.86Å; A8-L134 HydrophobicContact CB-CB 4.37Å; F126-L134 HydrophobicContact CB-CD1 3.79Å; F126-L134 HydrophobicContact CD1-CD1 3.83Å; F126-L134 HydrophobicContact CD1-CD2 4.22Å; F126-L134 HydrophobicContact CG-CD1 4.3Å; I128-L134 HydrophobicContact CG1-CD1 4.13Å; L134-I137 HydrophobicContact CD1-CG1 4.49Å; L134-I137 HydrophobicContact CD2-CD1 3.73Å; L134-I137 HydrophobicContact CD2-CG1 3.81Å; L134-I137 HydrophobicContact CG-CG1 4.29Å
135R98.7Very high97.8Very high53 Ų5345 Ų4520%0.225%0.247CC..EExtended strand (participates in β ladder)trans-109.1-28.9-175.6-54.5-57-73.2-84.1-7.8113.5Y33 I127 D129 N133 F158 D162Y33-R135 PolarHBondContact OH-NH1 3.42Å; I127-R135 PolarHBondContact O-N 3.31Å; D129-R135 HydrophobicContact CB-CG 3.78Å; D129-R135 WeakPolarHBondContact OD2-CD 3.3Å; D129-R135 IonicContact OD2-CZ 3.76Å; D129-R135 IonicContact OD2-NE 3.35Å; D129-R135 IonicContact OD2-NH1 2.82Å; D129-R135 PolarHBondContact OD2-NH1 3.37Å; N133-R135 PolarHBondContact O-N 3.37Å; R135-F158 HydrophobicContact CB-CD1 4.14Å; R135-F158 HydrophobicContact CB-CD2 4.17Å; R135-F158 HydrophobicContact CB-CE1 4Å; R135-F158 HydrophobicContact CB-CE2 4.07Å; R135-F158 HydrophobicContact CB-CG 4.22Å; R135-F158 HydrophobicContact CB-CZ 3.97Å; R135-F158 VanDerWaalsContact O-CZ 3.29Å; R135-F158 WeakPolarHBondContact O-CZ 3.44Å; R135-D162 IonicContact CZ-OD1 3.88Å; R135-D162 IonicContact CZ-OD2 2.6Å; R135-D162 IonicContact NH1-OD1 2.87Å; R135-D162 PolarHBondContact NH1-OD1 3.22Å; R135-D162 IonicContact NH1-OD2 3.77Å; R135-D162 PolarHBondContact NH1-OD2 2.82Å; R135-D162 IonicContact NH2-OD1 2.78Å; R135-D162 PolarHBondContact NH2-OD1 3.32Å; R135-D162 IonicContact NH2-OD2 3.96Å
136Q98.8Very high97.8Very high28 Ų2846.3 Ų46.313%0.13125%0.251CS..EExtended strand (participates in β ladder)trans-152.7148.1-174.3-164.2-83-28.100111.4F126 I127 T138 L154 F158F126-Q136 WeakPolarHBondContact CA-O 3.07Å; I127-Q136 HydrophobicContact CB-CB 3.9Å; I127-Q136 HydrophobicContact CD1-CB 3.97Å; I127-Q136 HydrophobicContact CD1-CG 4.24Å; I127-Q136 HydrophobicContact CG1-CB 4.05Å; I127-Q136 PolarHBondContact N-O 3.36Å; I127-Q136 VanDerWaalsContact N-O 3.12Å; I127-Q136 PolarHBondContact O-N 2.8Å; Q136-T138 PolarHBondContact NE2-OG1 3.23Å; Q136-L154 HydrophobicContact CG-CD1 4.14Å; Q136-F158 HydrophobicContact CB-CE2 3.7Å; Q136-F158 HydrophobicContact CB-CZ 4.06Å; Q136-F158 HydrophobicContact CG-CE2 4.18Å
137I98.7Very high97.7Very high48 Ų4849.1 Ų49.125%0.24627%0.271CS..EExtended strand (participates in β ladder)trans-136.2125.5177.8-57.6177000108.1M1 P2 L4 L125 F126 L134 V139M1-I137 HydrophobicContact CE-CD1 4.3Å; M1-I137 HydrophobicContact CE-CG2 3.27Å; P2-I137 HydrophobicContact CG-CD1 4.39Å; P2-I137 WeakPolarHBondContact O-CD1 3.2Å; L4-I137 HydrophobicContact CD2-CD1 4.1Å; L4-I137 HydrophobicContact CD2-CG1 3.93Å; L4-I137 HydrophobicContact CG-CD1 4.45Å; L125-I137 WeakPolarHBondContact O-CA 3.32Å; F126-I137 HydrophobicContact CD1-CB 4.47Å; F126-I137 HydrophobicContact CD1-CG1 3.9Å; F126-I137 HydrophobicContact CD1-CG2 4.32Å; F126-I137 HydrophobicContact CE1-CB 4.43Å; F126-I137 HydrophobicContact CE1-CD1 4.34Å; F126-I137 HydrophobicContact CE1-CG1 4Å; F126-I137 HydrophobicContact CE1-CG2 3.86Å; L134-I137 HydrophobicContact CD1-CG1 4.49Å; L134-I137 HydrophobicContact CD2-CD1 3.73Å; L134-I137 HydrophobicContact CD2-CG1 3.81Å; L134-I137 HydrophobicContact CG-CG1 4.29Å; I137-V139 HydrophobicContact CG2-CG2 3.99Å
138T98.6Very high97.7Very high44 Ų4450.1 Ų50.127%0.2728%0.277SS..EExtended strand (participates in β ladder)trans-119.7131.8164.2-61.80000108.2G124 L125 Q136 N140G124-T138 CarbonylContact C-O 3.47Å; G124-T138 WeakPolarHBondContact CA-O 3.4Å; L125-T138 PolarHBondContact N-O 3.02Å; L125-T138 PolarHBondContact O-N 2.85Å; Q136-T138 PolarHBondContact NE2-OG1 3.23Å; T138-N140 WeakPolarHBondContact CG2-OD1 3.32Å
139V98.3Very high97.6Very high64 Ų6457.4 Ų57.439%0.38831%0.311SS..EExtended strand (participates in β ladder)trans-130.3116.3170.8-174.50000108.2M1 V113 F122 I137M1-V139 HydrophobicContact CE-CG2 3.52Å; M1-V139 HydrophobicContact SD-CG2 4.5Å; V113-V139 HydrophobicContact CG1-CG2 4.13Å; F122-V139 HydrophobicContact CB-CG1 3.86Å; I137-V139 HydrophobicContact CG2-CG2 3.99Å
140N97.9Very high97.6Very high38 Ų3860.8 Ų60.820%0.20333%0.327CS..EExtended strand (participates in β ladder)trans-98.4149.3171.6-68.920000110R123 T138 V144 G145R123-N140 HydrophobicContact CB-CB 3.95Å; R123-N140 PolarHBondContact N-O 2.87Å; R123-N140 PolarHBondContact O-N 3.49Å; R123-N140 VanDerWaalsContact O-N 3.13Å; T138-N140 WeakPolarHBondContact CG2-OD1 3.32Å; N140-V144 WeakPolarHBondContact CB-O 3.39Å; N140-V144 PolarHBondContact ND2-O 2.74Å; N140-G145 PolarHBondContact ND2-O 2.83Å
141D95.2Very high97.7Very high99 Ų9958.4 Ų58.453%0.52932%0.315SS..  trans-64.4162.1161.8-169.618.2000110.6V144D141-V144 PolarHBondContact O-N 2.77Å
142L93.9Very high97.7Very high60 Ų6053.1 Ų53.131%0.31429%0.293SS..THydrogen-bonded Turntrans-54.7-38.5-171.8-53.9-177000115.7P40 I120 F122 R123 V144P40-L142 HydrophobicContact CB-CD2 4.3Å; P40-L142 HydrophobicContact CG-CD2 3.59Å; I120-L142 HydrophobicContact CD1-CD1 4.21Å; I120-L142 HydrophobicContact CD1-CD2 4.46Å; F122-L142 HydrophobicContact CD1-CD2 4.06Å; F122-L142 HydrophobicContact CD1-CG 4.43Å; R123-L142 VanDerWaalsContact CZ-O 3.29Å; R123-L142 PolarHBondContact NE-O 3.16Å; R123-L142 PolarHBondContact NH2-O 3.3Å; L142-V144 VanDerWaalsContact C-N 3.33Å; L142-V144 PolarHBondContact O-N 3.45Å
143P94.8Very high97.7Very high93 Ų9353 Ų5360%0.60429%0.291SS*.THydrogen-bonded Turntrans-80.1-8.2-172.829.9-32.8000114.5
144V95.8Very high97.7Very high86 Ų8652.3 Ų52.352%0.52129%0.287SS..  trans-117.4113.9-172.5-174.80000111.9R123 N140 D141 L142R123-V144 VanDerWaalsContact CD-O 3.32Å; R123-V144 WeakPolarHBondContact CD-O 3.36Å; N140-V144 WeakPolarHBondContact CB-O 3.39Å; N140-V144 PolarHBondContact ND2-O 2.74Å; D141-V144 PolarHBondContact O-N 2.77Å; L142-V144 VanDerWaalsContact C-N 3.33Å; L142-V144 PolarHBondContact O-N 3.45Å
145G95.1Very high97.7Very high35 Ų3552.3 Ų52.336%0.36129%0.287SS..PPolyproline II helixtrans-68.1160174.600000113.9E50 N140E50-G145 WeakPolarHBondContact OE1-CA 3.11Å; N140-G145 PolarHBondContact ND2-O 2.83Å
146R98.2Very high97.7Very high30 Ų3052.2 Ų52.211%0.11329%0.288CS..PPolyproline II helixtrans-91.6166.5178.3-69160.9-71.4-160.7-6.1112.1F38 E50 R123 G124F38-R146 VanDerWaalsContact O-CZ 3.25Å; F38-R146 PolarHBondContact O-NH1 2.6Å; F38-R146 PolarHBondContact O-NH2 3.26Å; E50-R146 VanDerWaalsContact CD-NH2 3.33Å; E50-R146 WeakPolarHBondContact OE1-CB 3.49Å; E50-R146 IonicContact OE1-CZ 2.7Å; E50-R146 PolarHBondContact OE1-N 3.4Å; E50-R146 IonicContact OE1-NE 3.41Å; E50-R146 PolarHBondContact OE1-NE 2.9Å; E50-R146 IonicContact OE1-NH2 3.46Å; E50-R146 PolarHBondContact OE1-NH2 3.4Å; E50-R146 IonicContact OE2-CZ 3.6Å; E50-R146 IonicContact OE2-NE 2.75Å; E50-R146 IonicContact OE2-NH2 2.75Å; E50-R146 PolarHBondContact OE2-NH2 3.02Å; R123-R146 VanDerWaalsContact C-NH1 3.3Å; R123-R146 PolarHBondContact O-NH1 3.14Å; G124-R146 VanDerWaalsContact C-NH1 3.32Å; G124-R146 PolarHBondContact O-NH1 2.83Å
147S98.3Very high97.7Very high60 Ų6051.4 Ų51.442%0.4229%0.287SS..PPolyproline II helixtrans-101.8121.3175.8174.10000111.6E149 E150 T151S147-E149 PolarHBondContact OG-N 2.87Å; S147-E150 PolarHBondContact OG-N 3.05Å; S147-E150 VanDerWaalsContact OG-N 3.16Å; S147-T151 PolarHBondContact O-N 3.12Å; S147-T151 PolarHBondContact O-OG1 3.14Å
148V98.3Very high97.7Very high20 Ų2051.2 Ų51.212%0.12128%0.284CS..Hα-helixtrans-67.6-38.8173.4179.20000110.8A53 F54 F61 E150 T151 L152A53-V148 HydrophobicContact CB-CG2 3.67Å; F54-V148 HydrophobicContact CD1-CG1 4Å; F54-V148 HydrophobicContact CD1-CG2 3.98Å; F54-V148 HydrophobicContact CD2-CG2 4.02Å; F54-V148 HydrophobicContact CE1-CB 4.29Å; F54-V148 HydrophobicContact CE1-CG1 4.05Å; F54-V148 HydrophobicContact CE1-CG2 3.96Å; F54-V148 HydrophobicContact CE2-CG2 4.01Å; F54-V148 HydrophobicContact CG-CG2 3.99Å; F54-V148 HydrophobicContact CZ-CG2 3.97Å; F61-V148 HydrophobicContact CE2-CG1 3.86Å; F61-V148 HydrophobicContact CZ-CG1 4.1Å; V148-E150 PolarHBondContact O-N 2.88Å; V148-T151 WeakPolarHBondContact O-CB 3.15Å; V148-T151 PolarHBondContact O-N 3.18Å; V148-L152 PolarHBondContact O-N 2.77Å
149E98Very high97.7Very high156 Ų15651.3 Ų51.373%0.72928%0.282SS*.Hα-helixtrans-63.1-43178.7-63.9-174.8175.200112S147 T151 L152 R153S147-E149 PolarHBondContact OG-N 2.87Å; E149-T151 VanDerWaalsContact C-N 3.31Å; E149-T151 PolarHBondContact O-N 2.92Å; E149-L152 PolarHBondContact O-N 3.21Å; E149-R153 WeakPolarHBondContact O-CB 3.45Å; E149-R153 PolarHBondContact O-N 3.34Å
150E98.7Very high97.7Very high78 Ų7851 Ų5136%0.36427%0.274SS..Hα-helixtrans-66.2-38.5176.6178.156.8-166.800111.1S147 V148 R153 L154S147-E150 PolarHBondContact OG-N 3.05Å; S147-E150 VanDerWaalsContact OG-N 3.16Å; V148-E150 PolarHBondContact O-N 2.88Å; E150-R153 PolarHBondContact O-N 2.99Å; E150-R153 IonicContact OE1-CZ 3.7Å; E150-R153 IonicContact OE1-NE 3.47Å; E150-R153 PolarHBondContact OE1-NE 2.98Å; E150-R153 IonicContact OE1-NH2 3.62Å; E150-R153 PolarHBondContact OE1-NH2 2.97Å; E150-R153 IonicContact OE2-CZ 3.66Å; E150-R153 IonicContact OE2-NE 3.47Å; E150-R153 PolarHBondContact OE2-NE 2.82Å; E150-R153 IonicContact OE2-NH2 2.78Å; E150-L154 HydrophobicContact CG-CD1 4.06Å; E150-L154 HydrophobicContact CG-CG 4.49Å; E150-L154 WeakPolarHBondContact O-CB 3.34Å; E150-L154 VanDerWaalsContact O-CG 3.29Å; E150-L154 WeakPolarHBondContact O-CG 3.43Å; E150-L154 PolarHBondContact O-N 2.69Å
151T98.8Very high97.7Very high7 Ų750.9 Ų50.94%0.04327%0.274CS..Hα-helixtrans-60.8-47.1175-550000110.8V35 F54 F61 L125 S147 V148 E149 R153 L154 V155V35-T151 HydrophobicContact CG1-CG2 3.86Å; V35-T151 HydrophobicContact CG2-CG2 3.78Å; F54-T151 HydrophobicContact CE1-CG2 3.98Å; F54-T151 HydrophobicContact CZ-CG2 4.27Å; F61-T151 HydrophobicContact CE1-CG2 4.07Å; F61-T151 HydrophobicContact CZ-CG2 4.17Å; L125-T151 HydrophobicContact CD1-CG2 3.97Å; L125-T151 WeakPolarHBondContact CD1-OG1 3.41Å; L125-T151 HydrophobicContact CD2-CG2 4.12Å; S147-T151 PolarHBondContact O-N 3.12Å; S147-T151 PolarHBondContact O-OG1 3.14Å; V148-T151 WeakPolarHBondContact O-CB 3.15Å; V148-T151 PolarHBondContact O-N 3.18Å; E149-T151 VanDerWaalsContact C-N 3.31Å; E149-T151 PolarHBondContact O-N 2.92Å; T151-R153 PolarHBondContact O-N 3.17Å; T151-L154 PolarHBondContact O-N 2.76Å; T151-V155 WeakPolarHBondContact O-CG2 3.36Å; T151-V155 PolarHBondContact O-N 3.48Å
152L98.7Very high97.8Very high33 Ų3349.5 Ų49.517%0.17327%0.267CS..Hα-helixtrans-61.6-43.8176.9-175.963.1000111.6E60 F61 I64 V148 E149 L154 V155 Q156E60-L152 HydrophobicContact CB-CD2 4.15Å; F61-L152 HydrophobicContact CD1-CD1 3.92Å; F61-L152 HydrophobicContact CE1-CB 4.08Å; F61-L152 HydrophobicContact CE1-CD1 3.92Å; F61-L152 HydrophobicContact CG-CD1 4.35Å; F61-L152 HydrophobicContact CZ-CB 4.01Å; F61-L152 HydrophobicContact CZ-CD1 4.33Å; I64-L152 HydrophobicContact CD1-CD1 3.7Å; V148-L152 PolarHBondContact O-N 2.77Å; E149-L152 PolarHBondContact O-N 3.21Å; L152-L154 VanDerWaalsContact C-N 3.34Å; L152-L154 PolarHBondContact O-N 3.1Å; L152-V155 PolarHBondContact O-N 2.89Å; L152-Q156 VanDerWaalsContact O-CG 3.31Å; L152-Q156 WeakPolarHBondContact O-CG 3.45Å; L152-Q156 PolarHBondContact O-N 3.44Å
153R98.7Very high97.9Very high39 Ų3953.9 Ų53.915%0.14728%0.283CS..Hα-helixtrans-59.1-44.2177.1-169.6-164.772.472.33.5111.7E149 E150 T151 Q156 A157 W172 K173E149-R153 WeakPolarHBondContact O-CB 3.45Å; E149-R153 PolarHBondContact O-N 3.34Å; E150-R153 PolarHBondContact O-N 2.99Å; E150-R153 IonicContact OE1-CZ 3.7Å; E150-R153 IonicContact OE1-NE 3.47Å; E150-R153 PolarHBondContact OE1-NE 2.98Å; E150-R153 IonicContact OE1-NH2 3.62Å; E150-R153 PolarHBondContact OE1-NH2 2.97Å; E150-R153 IonicContact OE2-CZ 3.66Å; E150-R153 IonicContact OE2-NE 3.47Å; E150-R153 PolarHBondContact OE2-NE 2.82Å; E150-R153 IonicContact OE2-NH2 2.78Å; T151-R153 PolarHBondContact O-N 3.17Å; R153-Q156 PolarHBondContact O-N 3.16Å; R153-A157 WeakPolarHBondContact O-CB 3.41Å; R153-A157 PolarHBondContact O-N 2.95Å; R153-W172 WeakPolarHBondContact CD-O 3.46Å; R153-W172 WeakPolarHBondContact CG-O 3.4Å; R153-W172 PolarHBondContact NH1-O 3.36Å; R153-K173 HydrophobicContact CG-CG 4.33Å
154L98.9Very high98Very high27 Ų2755.2 Ų55.214%0.14128%0.277CS..Hα-helixtrans-65.2-43.5178.3-72.8167.2000111.8I127 Q136 E150 T151 L152 Q156 A157 F158I127-L154 HydrophobicContact CD1-CB 3.52Å; I127-L154 HydrophobicContact CD1-CD1 4.31Å; Q136-L154 HydrophobicContact CG-CD1 4.14Å; E150-L154 HydrophobicContact CG-CD1 4.06Å; E150-L154 HydrophobicContact CG-CG 4.49Å; E150-L154 WeakPolarHBondContact O-CB 3.34Å; E150-L154 VanDerWaalsContact O-CG 3.29Å; E150-L154 WeakPolarHBondContact O-CG 3.43Å; E150-L154 PolarHBondContact O-N 2.69Å; T151-L154 PolarHBondContact O-N 2.76Å; L152-L154 VanDerWaalsContact C-N 3.34Å; L152-L154 PolarHBondContact O-N 3.1Å; L154-Q156 VanDerWaalsContact C-N 3.34Å; L154-Q156 PolarHBondContact O-N 2.84Å; L154-A157 PolarHBondContact O-N 2.67Å; L154-F158 WeakPolarHBondContact O-CD2 3.36Å; L154-F158 PolarHBondContact O-N 3.26Å
155V98.8Very high98Very high0 Ų054 Ų540%028%0.282CS..Hα-helixtrans-58.3-48174.6175.60000110.4Y33 V35 F61 I64 C66 I127 T151 L152 A157 F158 Q159Y33-V155 HydrophobicContact CD1-CG1 4.07Å; Y33-V155 HydrophobicContact CG-CG1 4.35Å; V35-V155 HydrophobicContact CG2-CG2 3.89Å; F61-V155 HydrophobicContact CE1-CG2 4.36Å; I64-V155 HydrophobicContact CD1-CB 4.23Å; I64-V155 HydrophobicContact CD1-CG1 3.62Å; I64-V155 HydrophobicContact CG1-CG1 4.42Å; C66-V155 HydrophobicContact CB-CG1 3.99Å; I127-V155 HydrophobicContact CD1-CG2 4.04Å; I127-V155 HydrophobicContact CG1-CG2 4.41Å; I127-V155 HydrophobicContact CG2-CG2 4.03Å; T151-V155 WeakPolarHBondContact O-CG2 3.36Å; T151-V155 PolarHBondContact O-N 3.48Å; L152-V155 PolarHBondContact O-N 2.89Å; V155-A157 VanDerWaalsContact C-N 3.31Å; V155-A157 PolarHBondContact O-N 3.47Å; V155-F158 PolarHBondContact O-N 2.86Å; V155-Q159 WeakPolarHBondContact O-CG 3.41Å; V155-Q159 PolarHBondContact O-N 3.12Å
156Q98.7Very high97.9Very high51 Ų5155 Ų5524%0.23828%0.278CS..Hα-helixtrans-60.6-39.9177.5-70.9171.1-21.600112.3I64 L152 R153 L154 Y160 W172 P174I64-Q156 HydrophobicContact CD1-CG 3.73Å; L152-Q156 VanDerWaalsContact O-CG 3.31Å; L152-Q156 WeakPolarHBondContact O-CG 3.45Å; L152-Q156 PolarHBondContact O-N 3.44Å; R153-Q156 PolarHBondContact O-N 3.16Å; L154-Q156 VanDerWaalsContact C-N 3.34Å; L154-Q156 PolarHBondContact O-N 2.84Å; Q156-Y160 WeakPolarHBondContact O-CB 3.33Å; Q156-Y160 PolarHBondContact O-N 2.79Å; Q156-W172 HydrophobicContact CB-CZ3 4.24Å; Q156-P174 HydrophobicContact CB-CG 4.25Å; Q156-P174 HydrophobicContact CG-CG 4.39Å
157A98.7Very high97.8Very high11 Ų1156.1 Ų56.19%0.09129%0.287CS..Hα-helixtrans-64.2-48.617800000111.6R153 L154 V155 Q159 Y160 T161 C168 W172R153-A157 WeakPolarHBondContact O-CB 3.41Å; R153-A157 PolarHBondContact O-N 2.95Å; L154-A157 PolarHBondContact O-N 2.67Å; V155-A157 VanDerWaalsContact C-N 3.31Å; V155-A157 PolarHBondContact O-N 3.47Å; A157-Q159 VanDerWaalsContact C-N 3.34Å; A157-Q159 PolarHBondContact O-N 2.65Å; A157-Y160 WeakPolarHBondContact O-CB 3.35Å; A157-Y160 PolarHBondContact O-N 3.48Å; A157-Y160 VanDerWaalsContact O-N 3.15Å; A157-T161 WeakPolarHBondContact O-CG2 3.13Å; A157-T161 PolarHBondContact O-N 3.33Å; A157-C168 HydrophobicContact CB-CB 4.33Å; A157-W172 VanDerWaalsContact CA-CZ3 3.45Å; A157-W172 HydrophobicContact CB-CE3 3.74Å; A157-W172 HydrophobicContact CB-CZ3 3.85Å
158F98.7Very high97.8Very high44 Ų4454.9 Ų54.919%0.19328%0.279CS..Hα-helixtrans-62.1-41.7177.8-74.7-63000112.4Y33 I127 R135 Q136 L154 V155 Y160 T161 D162Y33-F158 HydrophobicContact CE1-CB 3.85Å; Y33-F158 WeakPolarHBondContact OH-CB 3.48Å; I127-F158 HydrophobicContact CG2-CD2 4.46Å; R135-F158 HydrophobicContact CB-CD1 4.14Å; R135-F158 HydrophobicContact CB-CD2 4.17Å; R135-F158 HydrophobicContact CB-CE1 4Å; R135-F158 HydrophobicContact CB-CE2 4.07Å; R135-F158 HydrophobicContact CB-CG 4.22Å; R135-F158 HydrophobicContact CB-CZ 3.97Å; R135-F158 VanDerWaalsContact O-CZ 3.29Å; R135-F158 WeakPolarHBondContact O-CZ 3.44Å; Q136-F158 HydrophobicContact CB-CE2 3.7Å; Q136-F158 HydrophobicContact CB-CZ 4.06Å; Q136-F158 HydrophobicContact CG-CE2 4.18Å; L154-F158 WeakPolarHBondContact O-CD2 3.36Å; L154-F158 PolarHBondContact O-N 3.26Å; V155-F158 PolarHBondContact O-N 2.86Å; F158-Y160 VanDerWaalsContact C-N 3.3Å; F158-Y160 PolarHBondContact O-N 3.46Å; F158-T161 PolarHBondContact O-N 3.14Å; F158-T161 PolarHBondContact O-OG1 2.91Å; F158-D162 WeakPolarHBondContact O-CB 3.32Å; F158-D162 VanDerWaalsContact O-CG 3.24Å; F158-D162 PolarHBondContact O-N 3.46Å
159Q98.6Very high97.7Very high47 Ų4755.4 Ų55.422%0.2228%0.282CS..Hα-helixtrans-62.4-37.2174.9-72.5-177.7-7.900112.6Y33 I64 V155 A157 K163Y33-Q159 HydrophobicContact CD2-CG 3.93Å; Y33-Q159 HydrophobicContact CE1-CG 4.38Å; Y33-Q159 HydrophobicContact CE2-CG 3.71Å; Y33-Q159 HydrophobicContact CG-CG 4.36Å; I64-Q159 PolarHBondContact O-NE2 3.35Å; I64-Q159 PolarHBondContact O-OE1 3.28Å; V155-Q159 WeakPolarHBondContact O-CG 3.41Å; V155-Q159 PolarHBondContact O-N 3.12Å; A157-Q159 VanDerWaalsContact C-N 3.34Å; A157-Q159 PolarHBondContact O-N 2.65Å; Q159-K163 WeakPolarHBondContact O-CB 3.48Å; Q159-K163 PolarHBondContact O-N 3.24Å; Q159-K163 VanDerWaalsContact O-N 3.14Å
160Y98.3Very high97.6Very high57 Ų5752.2 Ų52.222%0.22428%0.283CS..Hα-helixtrans-62.4-50.8174.1-169.6-79.8000110.7Q156 A157 F158 D162 K163 Y164 E166 W172 T178Q156-Y160 WeakPolarHBondContact O-CB 3.33Å; Q156-Y160 PolarHBondContact O-N 2.79Å; A157-Y160 WeakPolarHBondContact O-CB 3.35Å; A157-Y160 PolarHBondContact O-N 3.48Å; A157-Y160 VanDerWaalsContact O-N 3.15Å; F158-Y160 VanDerWaalsContact C-N 3.3Å; F158-Y160 PolarHBondContact O-N 3.46Å; Y160-D162 VanDerWaalsContact C-N 3.3Å; Y160-D162 PolarHBondContact O-N 2.94Å; Y160-K163 PolarHBondContact O-N 3Å; Y160-Y164 AromaticContact CD1-CD2 3.81Å; Y160-Y164 HydrophobicContact CD1-CD2 3.81Å; Y160-Y164 AromaticContact CD2-CD2 3.63Å; Y160-Y164 HydrophobicContact CD2-CD2 3.63Å; Y160-Y164 AromaticContact CD2-CE2 3.7Å; Y160-Y164 HydrophobicContact CD2-CE2 3.7Å; Y160-Y164 AromaticContact CE1-CD2 3.7Å; Y160-Y164 HydrophobicContact CE1-CD2 3.7Å; Y160-Y164 HydrophobicContact CE1-CG 4.14Å; Y160-Y164 AromaticContact CE2-CD2 3.55Å; Y160-Y164 HydrophobicContact CE2-CD2 3.55Å; Y160-Y164 AromaticContact CE2-CE2 3.62Å; Y160-Y164 HydrophobicContact CE2-CE2 3.62Å; Y160-Y164 HydrophobicContact CE2-CG 4.48Å; Y160-Y164 AromaticContact CG-CD2 3.76Å; Y160-Y164 HydrophobicContact CG-CD2 3.76Å; Y160-Y164 HydrophobicContact CG-CE2 4.25Å; Y160-Y164 AromaticContact CZ-CD2 3.59Å; Y160-Y164 VanDerWaalsContact O-CD2 3.31Å; Y160-Y164 WeakPolarHBondContact O-CD2 3.35Å; Y160-Y164 PolarHBondContact O-N 3.26Å; Y160-E166 HydrophobicContact CE1-CB 4.3Å; Y160-W172 HydrophobicContact CD1-CZ2 4.41Å; Y160-W172 AromaticContact CD2-CH2 3.95Å; Y160-W172 HydrophobicContact CD2-CH2 3.95Å; Y160-W172 AromaticContact CD2-CZ2 3.61Å; Y160-W172 HydrophobicContact CD2-CZ2 3.61Å; Y160-W172 HydrophobicContact CE2-CZ2 4.14Å; Y160-W172 AromaticContact CG-CH2 4Å; Y160-W172 HydrophobicContact CG-CH2 4Å; Y160-W172 AromaticContact CG-CZ2 3.76Å; Y160-W172 HydrophobicContact CG-CZ2 3.76Å; Y160-T178 HydrophobicContact CD1-CG2 3.97Å; Y160-T178 HydrophobicContact CE1-CG2 3.43Å; Y160-T178 VanDerWaalsContact CE1-CG2 3.43Å; Y160-T178 PolarHBondContact OH-OG1 3.09Å
161T97.9Very high97.5Very high35 Ų3554.9 Ų54.922%0.21530%0.299CS..Hα-helixtrans-62.1-37.9-179.961.70000112.5A157 F158 K163 G165 E166A157-T161 WeakPolarHBondContact O-CG2 3.13Å; A157-T161 PolarHBondContact O-N 3.33Å; F158-T161 PolarHBondContact O-N 3.14Å; F158-T161 PolarHBondContact O-OG1 2.91Å; T161-K163 VanDerWaalsContact C-N 3.3Å; T161-K163 PolarHBondContact O-N 3.3Å; T161-G165 WeakPolarHBondContact O-CA 3.3Å; T161-G165 PolarHBondContact O-N 3.11Å; T161-E166 WeakPolarHBondContact CB-O 3.48Å; T161-E166 VanDerWaalsContact CG2-O 3.25Å; T161-E166 WeakPolarHBondContact CG2-O 3.44Å
162D97.6Very high97.4Very high70 Ų7054.8 Ų54.837%0.37430%0.298SS..Hα-helixtrans-67.3-33.1179.3-74.8-1.6000112Y33 R135 F158 Y160Y33-D162 PolarHBondContact OH-OD2 3.08Å; R135-D162 IonicContact CZ-OD1 3.88Å; R135-D162 IonicContact CZ-OD2 2.6Å; R135-D162 IonicContact NH1-OD1 2.87Å; R135-D162 PolarHBondContact NH1-OD1 3.22Å; R135-D162 IonicContact NH1-OD2 3.77Å; R135-D162 PolarHBondContact NH1-OD2 2.82Å; R135-D162 IonicContact NH2-OD1 2.78Å; R135-D162 PolarHBondContact NH2-OD1 3.32Å; R135-D162 IonicContact NH2-OD2 3.96Å; F158-D162 WeakPolarHBondContact O-CB 3.32Å; F158-D162 VanDerWaalsContact O-CG 3.24Å; F158-D162 PolarHBondContact O-N 3.46Å; Y160-D162 VanDerWaalsContact C-N 3.3Å; Y160-D162 PolarHBondContact O-N 2.94Å
163K97.2Very high97.4Very high152 Ų15258.9 Ų58.966%0.66132%0.315SS*.Hα-helixtrans-83.2-41.8-178.7-177.1173.9177.5-170.70113.3Q159 Y160 T161Q159-K163 WeakPolarHBondContact O-CB 3.48Å; Q159-K163 PolarHBondContact O-N 3.24Å; Q159-K163 VanDerWaalsContact O-N 3.14Å; Y160-K163 PolarHBondContact O-N 3Å; T161-K163 VanDerWaalsContact C-N 3.3Å; T161-K163 PolarHBondContact O-N 3.3Å
164Y96.8Very high97.3Very high121 Ų12160.7 Ų60.748%0.47533%0.331SS..Hα-helixtrans-106.8-16.3-168.6-61.5-71.5000113.9Y160 E166Y160-Y164 AromaticContact CD1-CD2 3.81Å; Y160-Y164 HydrophobicContact CD1-CD2 3.81Å; Y160-Y164 AromaticContact CD2-CD2 3.63Å; Y160-Y164 HydrophobicContact CD2-CD2 3.63Å; Y160-Y164 AromaticContact CD2-CE2 3.7Å; Y160-Y164 HydrophobicContact CD2-CE2 3.7Å; Y160-Y164 AromaticContact CE1-CD2 3.7Å; Y160-Y164 HydrophobicContact CE1-CD2 3.7Å; Y160-Y164 HydrophobicContact CE1-CG 4.14Å; Y160-Y164 AromaticContact CE2-CD2 3.55Å; Y160-Y164 HydrophobicContact CE2-CD2 3.55Å; Y160-Y164 AromaticContact CE2-CE2 3.62Å; Y160-Y164 HydrophobicContact CE2-CE2 3.62Å; Y160-Y164 HydrophobicContact CE2-CG 4.48Å; Y160-Y164 AromaticContact CG-CD2 3.76Å; Y160-Y164 HydrophobicContact CG-CD2 3.76Å; Y160-Y164 HydrophobicContact CG-CE2 4.25Å; Y160-Y164 AromaticContact CZ-CD2 3.59Å; Y160-Y164 VanDerWaalsContact O-CD2 3.31Å; Y160-Y164 WeakPolarHBondContact O-CD2 3.35Å; Y160-Y164 PolarHBondContact O-N 3.26Å; Y164-E166 PolarHBondContact O-N 3.42Å
165G94.4Very high97.1Very high60 Ų6063.4 Ų63.462%0.61937%0.366SS*.  trans69.87.9-17800000114.5T161T161-G165 WeakPolarHBondContact O-CA 3.3Å; T161-G165 PolarHBondContact O-N 3.11Å
166E94.6Very high97Very high58 Ų5868.1 Ų68.127%0.27139%0.388SS..  trans-89.7170.2170.8-63.5-179.3-173.900110.7Y160 T161 Y164 T178 V180Y160-E166 HydrophobicContact CE1-CB 4.3Å; T161-E166 WeakPolarHBondContact CB-O 3.48Å; T161-E166 VanDerWaalsContact CG2-O 3.25Å; T161-E166 WeakPolarHBondContact CG2-O 3.44Å; Y164-E166 PolarHBondContact O-N 3.42Å; E166-T178 WeakPolarHBondContact OE2-CB 3.28Å; E166-T178 PolarHBondContact OE2-OG1 3.01Å; E166-V180 HydrophobicContact CG-CG2 4.27Å
167V95.9Very high96.8Very high52 Ų5271.4 Ų71.432%0.31540%0.402SS..BIsolated β-bridgetrans-110.4146.1175.9-59.80000112T178 M179 A181V167-T178 WeakPolarHBondContact O-CB 3.37Å; V167-M179 HydrophobicContact CG2-CB 3.94Å; V167-M179 HydrophobicContact CG2-CE 3.71Å; V167-M179 HydrophobicContact CG2-CG 4.44Å; V167-M179 VanDerWaalsContact CG2-O 3.26Å; V167-M179 WeakPolarHBondContact CG2-O 3.22Å; V167-M179 PolarHBondContact N-O 2.89Å; V167-M179 PolarHBondContact O-N 3.43Å; V167-A181 HydrophobicContact CG1-CB 3.93Å
168C96.9Very high96.7Very high35 Ų3572 Ų7224%0.23640%0.404CS..  trans-92.9121.6178.4-64.90000110.6A157 W172A157-C168 HydrophobicContact CB-CB 4.33Å; C168-W172 HydrophobicContact CB-CB 3.83Å; C168-W172 HydrophobicContact CB-CD2 3.94Å; C168-W172 HydrophobicContact CB-CE3 4.35Å; C168-W172 HydrophobicContact CB-CG 3.71Å
169P96.4Very high96.5Very high31 Ų3172 Ų7220%0.20141%0.405CS..  trans-65175.9175.1-21.933000114.2N171 W172 K177 Y189P169-N171 PolarHBondContact O-N 3.03Å; P169-W172 VanDerWaalsContact O-CB 3.22Å; P169-W172 WeakPolarHBondContact O-CB 3.28Å; P169-W172 PolarHBondContact O-N 3.37Å; P169-K177 WeakPolarHBondContact CD-O 3.46Å; P169-Y189 WeakPolarHBondContact CB-OH 3.39Å; P169-Y189 HydrophobicContact CG-CD2 4.47Å; P169-Y189 HydrophobicContact CG-CE1 4.26Å; P169-Y189 HydrophobicContact CG-CE2 3.58Å; P169-Y189 VanDerWaalsContact CG-CZ 3.46Å; P169-Y189 VanDerWaalsContact CG-OH 3.28Å; P169-Y189 WeakPolarHBondContact CG-OH 3.38Å
170A96.1Very high96.3Very high89 Ų8971.9 Ų71.974%0.73641%0.408SS*.THydrogen-bonded Turntrans-56.2139.4172.500000111.2W172A170-W172 PolarHBondContact O-N 3.18Å; A170-W172 VanDerWaalsContact O-N 3.15Å
171N95.9Very high96.1Very high134 Ų13473 Ų7372%0.71743%0.428SS*.THydrogen-bonded Turntrans60.215.6-178.6-51.8-45.3000115.4P169 K173 Q176P169-N171 PolarHBondContact O-N 3.03Å; N171-K173 PolarHBondContact O-N 2.98Å; N171-Q176 PolarHBondContact O-OE1 2.85Å
172W98Very high96Very high4 Ų474.2 Ų74.22%0.01543%0.434CS..  trans-55.6133.6-179.4-179.791.7000112.2R153 Q156 A157 Y160 C168 P169 A170 P174 Q176 T178R153-W172 WeakPolarHBondContact CD-O 3.46Å; R153-W172 WeakPolarHBondContact CG-O 3.4Å; R153-W172 PolarHBondContact NH1-O 3.36Å; Q156-W172 HydrophobicContact CB-CZ3 4.24Å; A157-W172 VanDerWaalsContact CA-CZ3 3.45Å; A157-W172 HydrophobicContact CB-CE3 3.74Å; A157-W172 HydrophobicContact CB-CZ3 3.85Å; Y160-W172 HydrophobicContact CD1-CZ2 4.41Å; Y160-W172 AromaticContact CD2-CH2 3.95Å; Y160-W172 HydrophobicContact CD2-CH2 3.95Å; Y160-W172 AromaticContact CD2-CZ2 3.61Å; Y160-W172 HydrophobicContact CD2-CZ2 3.61Å; Y160-W172 HydrophobicContact CE2-CZ2 4.14Å; Y160-W172 AromaticContact CG-CH2 4Å; Y160-W172 HydrophobicContact CG-CH2 4Å; Y160-W172 AromaticContact CG-CZ2 3.76Å; Y160-W172 HydrophobicContact CG-CZ2 3.76Å; C168-W172 HydrophobicContact CB-CB 3.83Å; C168-W172 HydrophobicContact CB-CD2 3.94Å; C168-W172 HydrophobicContact CB-CE3 4.35Å; C168-W172 HydrophobicContact CB-CG 3.71Å; P169-W172 VanDerWaalsContact O-CB 3.22Å; P169-W172 WeakPolarHBondContact O-CB 3.28Å; P169-W172 PolarHBondContact O-N 3.37Å; A170-W172 PolarHBondContact O-N 3.18Å; A170-W172 VanDerWaalsContact O-N 3.15Å; W172-P174 HydrophobicContact CH2-CG 4.34Å; W172-P174 HydrophobicContact CZ3-CG 4.44Å; W172-Q176 VanDerWaalsContact CA-OE1 3.24Å; W172-Q176 PolarHBondContact NE1-O 3.2Å; W172-Q176 VanDerWaalsContact NE1-O 3.1Å; W172-T178 VanDerWaalsContact NE1-CG2 3.28Å
173K97.4Very high95.9Very high120 Ų12076 Ų7652%0.52245%0.449SS..  trans-126.8157.6171.3-67.9-174.5178.1-173.60109.8R153 N171 G175 Q176R153-K173 HydrophobicContact CG-CG 4.33Å; N171-K173 PolarHBondContact O-N 2.98Å; K173-G175 PolarHBondContact O-N 3.48Å; K173-Q176 HydrophobicContact CB-CG 4.45Å; K173-Q176 VanDerWaalsContact O-CB 3.28Å; K173-Q176 WeakPolarHBondContact O-CB 3.48Å; K173-Q176 WeakPolarHBondContact O-CG 3.29Å; K173-Q176 PolarHBondContact O-N 3.38Å
174P97.1Very high95.8Very high76 Ų7673.8 Ų73.849%0.49445%0.449SS..THydrogen-bonded Turntrans-49133.4176.5-28.735.2000113Q156 W172 Q176Q156-P174 HydrophobicContact CB-CG 4.25Å; Q156-P174 HydrophobicContact CG-CG 4.39Å; W172-P174 HydrophobicContact CH2-CG 4.34Å; W172-P174 HydrophobicContact CZ3-CG 4.44Å; P174-Q176 VanDerWaalsContact C-N 3.34Å
175G96Very high95.7Very high85 Ų8574.3 Ų74.388%0.87645%0.453SS*.THydrogen-bonded Turntrans87.8-9.2-177.900000115.2K173K173-G175 PolarHBondContact O-N 3.48Å
176Q96Very high95.7Very high98 Ų9872.3 Ų72.346%0.45843%0.43SS..SBendtrans-81.9157.1174-64.9-176.9-29.800112.2N171 W172 K173 P174N171-Q176 PolarHBondContact O-OE1 2.85Å; W172-Q176 VanDerWaalsContact CA-OE1 3.24Å; W172-Q176 PolarHBondContact NE1-O 3.2Å; W172-Q176 VanDerWaalsContact NE1-O 3.1Å; K173-Q176 HydrophobicContact CB-CG 4.45Å; K173-Q176 VanDerWaalsContact O-CB 3.28Å; K173-Q176 WeakPolarHBondContact O-CB 3.48Å; K173-Q176 WeakPolarHBondContact O-CG 3.29Å; K173-Q176 PolarHBondContact O-N 3.38Å; P174-Q176 VanDerWaalsContact C-N 3.34Å
177K94.7Very high95.7Very high121 Ų12175.6 Ų75.653%0.52644%0.443SS..  trans-60.3141.6179.6-67.5-173.6177179.80111.9P169 Y189 T192P169-K177 WeakPolarHBondContact CD-O 3.46Å; K177-Y189 HydrophobicContact CB-CD2 3.96Å; K177-Y189 HydrophobicContact CB-CE2 3.83Å; K177-T192 WeakPolarHBondContact CD-OG1 3.42Å; K177-T192 PolarHBondContact NZ-OG1 2.86Å
178T96.1Very high95.6Very high22 Ų2280.2 Ų80.214%0.13546%0.461CS..  trans-117.1173.217639.60000109.8Y160 E166 V167 W172 Y189Y160-T178 HydrophobicContact CD1-CG2 3.97Å; Y160-T178 HydrophobicContact CE1-CG2 3.43Å; Y160-T178 VanDerWaalsContact CE1-CG2 3.43Å; Y160-T178 PolarHBondContact OH-OG1 3.09Å; E166-T178 WeakPolarHBondContact OE2-CB 3.28Å; E166-T178 PolarHBondContact OE2-OG1 3.01Å; V167-T178 WeakPolarHBondContact O-CB 3.37Å; W172-T178 VanDerWaalsContact NE1-CG2 3.28Å; T178-Y189 VanDerWaalsContact O-CD2 3.27Å; T178-Y189 WeakPolarHBondContact O-CD2 3.18Å
179M94.4Very high95.5Very high44 Ų4480.6 Ų80.622%0.21746%0.458CS..BIsolated β-bridgetrans-129.7136.2-176.3179.8174.365.400109.6V167 Y189 F190V167-M179 HydrophobicContact CG2-CB 3.94Å; V167-M179 HydrophobicContact CG2-CE 3.71Å; V167-M179 HydrophobicContact CG2-CG 4.44Å; V167-M179 VanDerWaalsContact CG2-O 3.26Å; V167-M179 WeakPolarHBondContact CG2-O 3.22Å; V167-M179 PolarHBondContact N-O 2.89Å; V167-M179 PolarHBondContact O-N 3.43Å; M179-Y189 HydrophobicContact CB-CD1 4.34Å; M179-Y189 HydrophobicContact CB-CD2 4.35Å; M179-Y189 HydrophobicContact CB-CG 3.97Å; M179-Y189 HydrophobicContact CG-CD1 4.47Å; M179-Y189 HydrophobicContact CG-CG 4.32Å; M179-Y189 HydrophobicContact SD-CD1 4.07Å; M179-Y189 HydrophobicContact SD-CG 4.49Å; M179-F190 HydrophobicContact CE-CZ 4.49Å; M179-F190 HydrophobicContact SD-CD2 4.34Å; M179-F190 HydrophobicContact SD-CE2 3.46Å; M179-F190 WeakPolarHBondContact SD-CE2 3.46Å; M179-F190 HydrophobicContact SD-CZ 3.61Å
180V94.2Very high95.3Very high46 Ų4684.9 Ų84.928%0.27947%0.474SS..  trans-74.3128.5168.1-1760000108.2E166 D182 K185 S186E166-V180 HydrophobicContact CG-CG2 4.27Å; V180-D182 HydrophobicContact CG1-CB 4.09Å; V180-D182 PolarHBondContact O-N 3.14Å; V180-K185 HydrophobicContact CB-CB 3.79Å; V180-K185 HydrophobicContact CB-CD 4.41Å; V180-K185 HydrophobicContact CG1-CB 3.94Å; V180-K185 HydrophobicContact CG1-CD 3.77Å; V180-K185 HydrophobicContact CG2-CB 4.32Å; V180-S186 WeakPolarHBondContact O-CB 3.37Å
181A94Very high95.2Very high79 Ų7987.9 Ų87.965%0.65347%0.473SS*.SBendtrans-75.860.4179.100000112.2V167V167-A181 HydrophobicContact CG1-CB 3.93Å
182D96.5Very high94.8Very high61 Ų6185 Ų8533%0.32646%0.46SS..SBendtrans-142.1132.7178.9170.7-93.9000109.4V180 T184 K185 S186V180-D182 HydrophobicContact CG1-CB 4.09Å; V180-D182 PolarHBondContact O-N 3.14Å; D182-T184 PolarHBondContact O-N 3Å; D182-T184 VanDerWaalsContact O-N 3.08Å; D182-T184 WeakPolarHBondContact OD1-CA 3.43Å; D182-T184 WeakPolarHBondContact OD1-CB 3.33Å; D182-T184 PolarHBondContact OD1-N 3.19Å; D182-K185 HydrophobicContact CB-CB 4.13Å; D182-K185 HydrophobicContact CB-CD 4.34Å; D182-K185 HydrophobicContact CB-CG 4.37Å; D182-K185 PolarHBondContact O-N 3.47Å; D182-K185 PolarHBondContact OD1-N 3.42Å; D182-S186 WeakPolarHBondContact O-CB 3.11Å; D182-S186 PolarHBondContact O-N 3.45Å; D182-S186 PolarHBondContact O-OG 2.87Å; D182-S186 VanDerWaalsContact O-OG 3.13Å
183P94.5Very high93.7Very high108 Ų10888.3 Ų88.370%0.70148%0.481SS*.THydrogen-bonded Turntrans-58.5-24.8-174.8-26.434.7000115.6
184T95.5Very high91.9Very high106 Ų10690.8 Ų90.865%0.6551%0.513SS*.THydrogen-bonded Turntrans-89.2-50.1178.2-57.20000110.5D182 S186 K187D182-T184 PolarHBondContact O-N 3Å; D182-T184 VanDerWaalsContact O-N 3.08Å; D182-T184 WeakPolarHBondContact OD1-CA 3.43Å; D182-T184 WeakPolarHBondContact OD1-CB 3.33Å; D182-T184 PolarHBondContact OD1-N 3.19Å; T184-S186 VanDerWaalsContact C-N 3.34Å; T184-S186 PolarHBondContact O-N 3.34Å; T184-K187 WeakPolarHBondContact O-CB 3.29Å; T184-K187 PolarHBondContact O-N 2.89Å
185K94.7Very high91.6Very high131 Ų13191.5 Ų91.557%0.5751%0.514SS*.THydrogen-bonded Turntrans-71.7-26.9-176.4-61.9176.7179.4-178.90113.2V180 D182 K187 E188V180-K185 HydrophobicContact CB-CB 3.79Å; V180-K185 HydrophobicContact CB-CD 4.41Å; V180-K185 HydrophobicContact CG1-CB 3.94Å; V180-K185 HydrophobicContact CG1-CD 3.77Å; V180-K185 HydrophobicContact CG2-CB 4.32Å; D182-K185 HydrophobicContact CB-CB 4.13Å; D182-K185 HydrophobicContact CB-CD 4.34Å; D182-K185 HydrophobicContact CB-CG 4.37Å; D182-K185 PolarHBondContact O-N 3.47Å; D182-K185 PolarHBondContact OD1-N 3.42Å; K185-K187 PolarHBondContact O-N 3.08Å; K185-K187 VanDerWaalsContact O-N 3.12Å; K185-E188 PolarHBondContact O-N 2.82Å
186S94.9Very high91.4Very high19 Ų1991.8 Ų91.813%0.13350%0.495CS..THydrogen-bonded Turntrans-61.5-21.9177.6670000113.3V180 D182 T184 E188 Y189 F190V180-S186 WeakPolarHBondContact O-CB 3.37Å; D182-S186 WeakPolarHBondContact O-CB 3.11Å; D182-S186 PolarHBondContact O-N 3.45Å; D182-S186 PolarHBondContact O-OG 2.87Å; D182-S186 VanDerWaalsContact O-OG 3.13Å; T184-S186 VanDerWaalsContact C-N 3.34Å; T184-S186 PolarHBondContact O-N 3.34Å; S186-E188 PolarHBondContact O-N 2.91Å; S186-Y189 WeakPolarHBondContact O-CB 3.12Å; S186-Y189 PolarHBondContact O-N 2.65Å; S186-Y189 VanDerWaalsContact O-N 3.14Å; S186-F190 WeakPolarHBondContact O-CD2 3.21Å; S186-F190 PolarHBondContact O-N 2.83Å
187K94.2Very high91.1Very high126 Ų12691.5 Ų91.555%0.54850%0.497SS..Hα-helixtrans-60.9-32.3179.3-65.8-176.7179.3-1770112.9T184 K185 Y189 F190 E191T184-K187 WeakPolarHBondContact O-CB 3.29Å; T184-K187 PolarHBondContact O-N 2.89Å; K185-K187 PolarHBondContact O-N 3.08Å; K185-K187 VanDerWaalsContact O-N 3.12Å; K187-Y189 PolarHBondContact O-N 3.11Å; K187-F190 PolarHBondContact O-N 3.33Å; K187-F190 VanDerWaalsContact O-N 3.13Å; K187-E191 WeakPolarHBondContact O-CB 3.21Å; K187-E191 WeakPolarHBondContact O-CG 3.3Å; K187-E191 PolarHBondContact O-N 3.28Å
188E93.7Very high90.9Very high149 Ų14989.8 Ų89.870%0.69650%0.495SS*.Hα-helixtrans-57.8-39.1175.7-175.8-179.7171.800111.8K185 S186K185-E188 PolarHBondContact O-N 2.82Å; S186-E188 PolarHBondContact O-N 2.91Å
189Y94.2Very high90.6Very high43 Ų4394 Ų9417%0.16952%0.518CS..Hα-helixtrans-66.2-51.7174175.6-96.3000111P169 K177 T178 M179 S186 K187 E191 T192 T193P169-Y189 WeakPolarHBondContact CB-OH 3.39Å; P169-Y189 HydrophobicContact CG-CD2 4.47Å; P169-Y189 HydrophobicContact CG-CE1 4.26Å; P169-Y189 HydrophobicContact CG-CE2 3.58Å; P169-Y189 VanDerWaalsContact CG-CZ 3.46Å; P169-Y189 VanDerWaalsContact CG-OH 3.28Å; P169-Y189 WeakPolarHBondContact CG-OH 3.38Å; K177-Y189 HydrophobicContact CB-CD2 3.96Å; K177-Y189 HydrophobicContact CB-CE2 3.83Å; T178-Y189 VanDerWaalsContact O-CD2 3.27Å; T178-Y189 WeakPolarHBondContact O-CD2 3.18Å; M179-Y189 HydrophobicContact CB-CD1 4.34Å; M179-Y189 HydrophobicContact CB-CD2 4.35Å; M179-Y189 HydrophobicContact CB-CG 3.97Å; M179-Y189 HydrophobicContact CG-CD1 4.47Å; M179-Y189 HydrophobicContact CG-CG 4.32Å; M179-Y189 HydrophobicContact SD-CD1 4.07Å; M179-Y189 HydrophobicContact SD-CG 4.49Å; S186-Y189 WeakPolarHBondContact O-CB 3.12Å; S186-Y189 PolarHBondContact O-N 2.65Å; S186-Y189 VanDerWaalsContact O-N 3.14Å; K187-Y189 PolarHBondContact O-N 3.11Å; Y189-E191 VanDerWaalsContact C-N 3.35Å; Y189-E191 PolarHBondContact O-N 3.13Å; Y189-T192 PolarHBondContact O-N 3.21Å; Y189-T192 VanDerWaalsContact O-N 3.08Å; Y189-T192 PolarHBondContact O-OG1 3.15Å; Y189-T193 HydrophobicContact CE1-CG2 4.31Å; Y189-T193 PolarHBondContact O-N 3.27Å; Y189-T193 PolarHBondContact O-OG1 3.15Å
190F93.7Very high90.4Very high122 Ų12297.3 Ų97.354%0.53554%0.538SS..Hα-helixtrans-66.1-31.2-174.6-69.1-65.7000114.2M179 S186 K187 T192 T193M179-F190 HydrophobicContact CE-CZ 4.49Å; M179-F190 HydrophobicContact SD-CD2 4.34Å; M179-F190 HydrophobicContact SD-CE2 3.46Å; M179-F190 WeakPolarHBondContact SD-CE2 3.46Å; M179-F190 HydrophobicContact SD-CZ 3.61Å; S186-F190 WeakPolarHBondContact O-CD2 3.21Å; S186-F190 PolarHBondContact O-N 2.83Å; K187-F190 PolarHBondContact O-N 3.33Å; K187-F190 VanDerWaalsContact O-N 3.13Å; F190-T192 PolarHBondContact O-N 3.11Å; F190-T192 VanDerWaalsContact O-N 3.15Å; F190-T193 PolarHBondContact O-N 3.01Å
191E92.9Very high90.1Very high152 Ų152101 Ų10171%0.7156%0.556SS**THydrogen-bonded Turntrans-61.9-19.8174.3-77.7174.5-171.600113K187 Y189K187-E191 WeakPolarHBondContact O-CB 3.21Å; K187-E191 WeakPolarHBondContact O-CG 3.3Å; K187-E191 PolarHBondContact O-N 3.28Å; Y189-E191 VanDerWaalsContact C-N 3.35Å; Y189-E191 PolarHBondContact O-N 3.13Å
192T87.4Confident89.8Confident72 Ų72102.7 Ų102.744%0.44255%0.549SS..THydrogen-bonded Turntrans-111.13.7-17671.60000114.6K177 Y189 F190K177-T192 WeakPolarHBondContact CD-OG1 3.42Å; K177-T192 PolarHBondContact NZ-OG1 2.86Å; Y189-T192 PolarHBondContact O-N 3.21Å; Y189-T192 VanDerWaalsContact O-N 3.08Å; Y189-T192 PolarHBondContact O-OG1 3.15Å; F190-T192 PolarHBondContact O-N 3.11Å; F190-T192 VanDerWaalsContact O-N 3.15Å
193T76.6Confident89.2Confident75 Ų75106.2 Ų106.246%0.4657%0.567SS.*  trans-114.819.5-173.8-39.30000112.5Y189 F190Y189-T193 HydrophobicContact CE1-CG2 4.31Å; Y189-T193 PolarHBondContact O-N 3.27Å; Y189-T193 PolarHBondContact O-OG1 3.15Å; F190-T193 PolarHBondContact O-N 3.01Å
194S58.5Low88.7Confident171 Ų171106 Ų106100%1.19656%0.555SS**  trans-82.80176.757.40000113.3

Retrieved 194 of 194 residues in 189.8 ms (Link to these results)

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