A0A087Y087_POEFO Loading...

Galectin

AlphaFold DB , UniProt , Accession A0A087Y087, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 135 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
1M40.2Very low77.4Confident244 Ų244103.5 Ų103.5100%1.20257%0.573SS**  0110.30-80.8160.8156.700108.1
2G45Very low79.1Confident80 Ų8094.8 Ų94.883%0.82553%0.525SS*.PPolyproline II helixtrans-64.5135.4174.400000109.1G4G2-G4 PolarHBondContact O-N 3.08Å
3K57.4Low80.5Confident213 Ų21395.2 Ų95.293%0.92652%0.518SS*.PPolyproline II helixtrans-59.4122.2175.3-73.1-179.8173.6-177.30108.4
4G74.9Confident81.8Confident45 Ų4591.6 Ų91.646%0.46450%0.501SS..PPolyproline II helixtrans-59.6164169.800000111.5G2 F123G2-G4 PolarHBondContact O-N 3.08Å; G4-F123 CarbonylContact C-O 3.55Å; G4-F123 WeakPolarHBondContact CA-O 3.33Å
5M90.1Very high82.9Confident81 Ų8190 Ų9040%0.39951%0.514SS..EExtended strand (participates in β ladder)trans-89.4131.3174.3-175.9174.17500108.8I7 S122 F123 I129 V132M5-I7 HydrophobicContact CE-CD1 4.27Å; M5-S122 CarbonylContact O-C 3.59Å; M5-S122 WeakPolarHBondContact O-CA 3.1Å; M5-F123 HydrophobicContact CB-CB 4.32Å; M5-F123 HydrophobicContact CB-CD2 4.13Å; M5-F123 HydrophobicContact CE-CD2 3.28Å; M5-F123 HydrophobicContact CE-CE2 3.29Å; M5-F123 HydrophobicContact CE-CG 4.16Å; M5-F123 HydrophobicContact CE-CZ 4.19Å; M5-F123 HydrophobicContact CG-CD2 4.38Å; M5-F123 PolarHBondContact N-O 2.81Å; M5-F123 VanDerWaalsContact N-O 3.16Å; M5-F123 PolarHBondContact O-N 3.22Å; M5-I129 HydrophobicContact CE-CB 3.6Å; M5-I129 HydrophobicContact CE-CG1 3.87Å; M5-I129 HydrophobicContact CE-CG2 3.62Å; M5-V132 HydrophobicContact CE-CG2 4.26Å
6I93.4Very high83.9Confident84 Ų8487 Ų8743%0.43149%0.494SS..EExtended strand (participates in β ladder)trans-123.7130.3175.9-53.4179.1000108.2K8 V120 I121I6-K8 HydrophobicContact CG2-CG 3.97Å; I6-V120 HydrophobicContact CG2-CG1 4.08Å; I6-I121 WeakPolarHBondContact CA-O 3.46Å
7I92.3Very high84.7Confident52 Ų5284.6 Ų84.627%0.26748%0.481SS..EExtended strand (participates in β ladder)trans-109.8119.4172.8-56.5176.4000106.9M5 M10 V120 I121 F123 V132M5-I7 HydrophobicContact CE-CD1 4.27Å; I7-M10 HydrophobicContact CG2-CB 4.38Å; I7-M10 HydrophobicContact CG2-SD 4.35Å; I7-V120 WeakPolarHBondContact O-CA 3.38Å; I7-I121 PolarHBondContact N-O 3.45Å; I7-I121 PolarHBondContact O-N 2.8Å; I7-F123 HydrophobicContact CD1-CE2 4.05Å; I7-V132 HydrophobicContact CD1-CB 4.11Å; I7-V132 HydrophobicContact CD1-CG1 4.11Å; I7-V132 HydrophobicContact CD1-CG2 3.95Å
8K91.9Very high85.5Confident102 Ų10279.9 Ų79.944%0.44346%0.455SS..  trans-109.9167.7178.9-60.2-175.7-174.4-170.20110.4I6 M10 E39I6-K8 HydrophobicContact CG2-CG 3.97Å; K8-M10 PolarHBondContact O-N 3.33Å; K8-M10 VanDerWaalsContact O-N 3.08Å; K8-E39 VanDerWaalsContact CE-OE1 3.29Å; K8-E39 WeakPolarHBondContact CE-OE1 3.26Å; K8-E39 VanDerWaalsContact CE-OE2 3.23Å; K8-E39 WeakPolarHBondContact CE-OE2 2.76Å; K8-E39 IonicContact NZ-OE1 2.81Å; K8-E39 PolarHBondContact NZ-OE1 3.26Å; K8-E39 IonicContact NZ-OE2 3.3Å; K8-E39 PolarHBondContact NZ-OE2 2.81Å
9D89Confident86.2Confident161 Ų16176.9 Ų76.986%0.86144%0.438SS*.SBendtrans55.725.4177.2-56-49.4000113.7S119D9-S119 PolarHBondContact N-O 3.12Å
10M86.2Confident86.8Confident21 Ų2173.1 Ų73.110%0.10342%0.416CS..  trans-80165.7173.559.1177.3-76.900111.1I7 K8 F12 S119 I121 I134I7-M10 HydrophobicContact CG2-CB 4.38Å; I7-M10 HydrophobicContact CG2-SD 4.35Å; K8-M10 PolarHBondContact O-N 3.33Å; K8-M10 VanDerWaalsContact O-N 3.08Å; M10-F12 HydrophobicContact CE-CB 3.46Å; M10-F12 VanDerWaalsContact CE-CB 3.46Å; M10-F12 HydrophobicContact CE-CG 4.4Å; M10-S119 WeakPolarHBondContact CG-O 3.43Å; M10-S119 PolarHBondContact N-O 3.05Å; M10-S119 WeakPolarHBondContact O-CA 3.4Å; M10-I121 HydrophobicContact CE-CD1 3.15Å; M10-I121 HydrophobicContact CE-CG1 3.54Å; M10-I121 HydrophobicContact SD-CB 3.71Å; M10-I121 HydrophobicContact SD-CD1 3.34Å; M10-I121 WeakPolarHBondContact SD-CD1 3.14Å; M10-I121 HydrophobicContact SD-CG1 3.27Å; M10-I121 WeakPolarHBondContact SD-CG1 3.18Å; M10-I121 PolarHBondContact SD-N 3.34Å; M10-I121 VanDerWaalsContact SD-N 3.43Å; M10-I134 HydrophobicContact CB-CD1 4.46Å; M10-I134 HydrophobicContact CE-CD1 3.55Å
11S91.2Very high87.4Confident55 Ų5570.7 Ų70.739%0.38540%0.403SS..  trans-132.479-178.1-152.30000107.7K13 Q16S11-K13 WeakPolarHBondContact OG-CE 3.37Å; S11-Q16 PolarHBondContact O-OE1 2.8Å; S11-Q16 VanDerWaalsContact O-OE1 3.04Å
12F97.4Very high90.1Very high0 Ų059 Ų590%035%0.346CS..EExtended strand (participates in β ladder)trans-97113172.8-177.8-137.6000109M10 Q16 L18 I35 I90 F92 F97 K117 Y118 I134M10-F12 HydrophobicContact CE-CB 3.46Å; M10-F12 VanDerWaalsContact CE-CB 3.46Å; M10-F12 HydrophobicContact CE-CG 4.4Å; F12-Q16 HydrophobicContact CD2-CB 3.99Å; F12-Q16 HydrophobicContact CE2-CB 3.96Å; F12-L18 HydrophobicContact CD1-CD2 4.47Å; F12-L18 HydrophobicContact CD2-CB 4.18Å; F12-L18 HydrophobicContact CE1-CB 4.13Å; F12-L18 HydrophobicContact CE1-CD2 4.29Å; F12-L18 HydrophobicContact CE2-CB 3.67Å; F12-L18 HydrophobicContact CZ-CB 3.62Å; F12-I35 HydrophobicContact CD1-CD1 4.34Å; F12-I35 HydrophobicContact CD1-CG2 4.34Å; F12-I35 HydrophobicContact CE1-CD1 4.03Å; F12-I90 HydrophobicContact CE1-CG2 4.36Å; F12-I90 HydrophobicContact CZ-CG2 4.28Å; F12-F92 HydrophobicContact CD1-CD1 4.13Å; F12-F92 HydrophobicContact CE1-CB 3.78Å; F12-F92 HydrophobicContact CE1-CD1 4.08Å; F12-F92 HydrophobicContact CE1-CG 4.19Å; F12-F92 HydrophobicContact CE2-CB 3.93Å; F12-F92 HydrophobicContact CG-CD1 4.41Å; F12-F92 HydrophobicContact CZ-CB 3.4Å; F12-F92 HydrophobicContact CZ-CD1 4.31Å; F12-F92 HydrophobicContact CZ-CG 4.25Å; F12-F97 HydrophobicContact CE1-CD1 4.47Å; F12-F97 HydrophobicContact CE1-CE1 4.25Å; F12-K117 VanDerWaalsContact O-CA 3.3Å; F12-K117 WeakPolarHBondContact O-CA 3.23Å; F12-Y118 PolarHBondContact N-O 2.9Å; F12-Y118 PolarHBondContact O-N 2.78Å; F12-I134 HydrophobicContact CB-CD1 4.25Å; F12-I134 HydrophobicContact CD2-CG2 4.04Å
13K98.1Very high92.7Very high99 Ų9956.4 Ų56.443%0.4331%0.314SS..EExtended strand (participates in β ladder)trans-118.4161.1-171-62.4177.8-173.7176.80112.1S11 G15 Q16 F92 E116 K117S11-K13 WeakPolarHBondContact OG-CE 3.37Å; K13-G15 PolarHBondContact O-N 2.89Å; K13-Q16 HydrophobicContact CB-CG 4.36Å; K13-Q16 VanDerWaalsContact O-CB 3.23Å; K13-Q16 WeakPolarHBondContact O-CB 3.49Å; K13-Q16 PolarHBondContact O-N 3.06Å; K13-F92 WeakPolarHBondContact O-CD1 3.35Å; K13-E116 VanDerWaalsContact CA-O 3.28Å; K13-E116 WeakPolarHBondContact CA-O 3.26Å; K13-K117 HydrophobicContact CG-CB 4.05Å; K13-K117 HydrophobicContact CG-CD 4.32Å; K13-K117 HydrophobicContact CG-CG 3.77Å
14V98.2Very high94.6Very high46 Ų4646.3 Ų46.328%0.27927%0.27SS..THydrogen-bonded Turntrans-49.5137167167.10000110.7Q16 F92 P94 E116V14-Q16 VanDerWaalsContact C-N 3.28Å; V14-F92 CarbonylContact C-O 3.53Å; V14-F92 WeakPolarHBondContact CA-O 3.5Å; V14-F92 HydrophobicContact CG2-CD1 4.37Å; V14-F92 HydrophobicContact CG2-CD2 4.25Å; V14-F92 HydrophobicContact CG2-CE1 4.02Å; V14-F92 HydrophobicContact CG2-CE2 3.88Å; V14-F92 HydrophobicContact CG2-CG 4.46Å; V14-F92 HydrophobicContact CG2-CZ 3.74Å; V14-F92 VanDerWaalsContact N-CD1 3.34Å; V14-P94 HydrophobicContact CG1-CG 3.78Å; V14-P94 HydrophobicContact CG2-CG 4.48Å; V14-E116 HydrophobicContact CG2-CB 4.03Å; V14-E116 HydrophobicContact CG2-CG 4.3Å; V14-E116 PolarHBondContact N-O 3.28Å
15G98Very high95.7Very high67 Ų6748.5 Ų48.569%0.69127%0.267SS*.THydrogen-bonded Turntrans85.4-5.4-17700000114.1K13 F92K13-G15 PolarHBondContact O-N 2.89Å; G15-F92 PolarHBondContact N-O 3.07Å
16Q98.5Very high96Very high42 Ų4249.5 Ų49.520%0.19628%0.279CS..  trans-96161.2177.1-61.2-167.7-74.900112.3S11 F12 K13 V14 F92 I134 K135S11-Q16 PolarHBondContact O-OE1 2.8Å; S11-Q16 VanDerWaalsContact O-OE1 3.04Å; F12-Q16 HydrophobicContact CD2-CB 3.99Å; F12-Q16 HydrophobicContact CE2-CB 3.96Å; K13-Q16 HydrophobicContact CB-CG 4.36Å; K13-Q16 VanDerWaalsContact O-CB 3.23Å; K13-Q16 WeakPolarHBondContact O-CB 3.49Å; K13-Q16 PolarHBondContact O-N 3.06Å; V14-Q16 VanDerWaalsContact C-N 3.28Å; Q16-F92 PolarHBondContact O-N 3.18Å; Q16-F92 VanDerWaalsContact O-N 3.11Å; Q16-I134 HydrophobicContact CB-CG2 4.2Å; Q16-K135 CarbonylContact C-O 3.47Å; Q16-K135 WeakPolarHBondContact CA-O 3.47Å; Q16-K135 WeakPolarHBondContact CB-O 3.39Å; Q16-K135 PolarHBondContact NE2-OXT 2.69Å
17T98.5Very high96.1Very high46 Ų4650.8 Ų50.828%0.28229%0.287SS..EExtended strand (participates in β ladder)trans-117.8130.1173.2-56.70000110.6V89 I90 I134 K135T17-V89 HydrophobicContact CG2-CG1 3.27Å; T17-I90 CarbonylContact C-O 3.57Å; T17-I90 WeakPolarHBondContact CA-O 3.34Å; T17-I134 CarbonylContact O-C 3.57Å; T17-I134 WeakPolarHBondContact O-CA 3.27Å; T17-K135 PolarHBondContact N-O 2.69Å; T17-K135 PolarHBondContact O-N 3.3Å
18L98.4Very high96.4Very high0 Ų048.3 Ų48.30%027%0.274CS..EExtended strand (participates in β ladder)trans-101.3121.7171.4169.166000109.4F12 I20 I35 V89 I90 I121 V132 E133 I134F12-L18 HydrophobicContact CD1-CD2 4.47Å; F12-L18 HydrophobicContact CD2-CB 4.18Å; F12-L18 HydrophobicContact CE1-CB 4.13Å; F12-L18 HydrophobicContact CE1-CD2 4.29Å; F12-L18 HydrophobicContact CE2-CB 3.67Å; F12-L18 HydrophobicContact CZ-CB 3.62Å; L18-I20 HydrophobicContact CD1-CG1 4.26Å; L18-I20 HydrophobicContact CD2-CD1 4.06Å; L18-I20 HydrophobicContact CG-CD1 4.15Å; L18-I20 HydrophobicContact CG-CG1 4.19Å; L18-I35 HydrophobicContact CD2-CD1 3.86Å; L18-I35 HydrophobicContact CD2-CG1 4.47Å; L18-V89 CarbonylContact O-C 3.45Å; L18-V89 WeakPolarHBondContact O-CA 3.27Å; L18-I90 HydrophobicContact CB-CB 4.3Å; L18-I90 HydrophobicContact CD2-CD1 4.04Å; L18-I90 PolarHBondContact N-O 3.45Å; L18-I90 PolarHBondContact O-N 2.9Å; L18-I121 HydrophobicContact CD1-CD1 3.73Å; L18-I121 HydrophobicContact CD2-CD1 3.44Å; L18-I121 VanDerWaalsContact CD2-CD1 3.44Å; L18-I121 HydrophobicContact CD2-CG1 4.31Å; L18-I121 HydrophobicContact CG-CD1 4.25Å; L18-V132 HydrophobicContact CD1-CG1 3.58Å; L18-E133 CarbonylContact C-O 3.56Å; L18-E133 WeakPolarHBondContact CA-O 3.46Å; L18-I134 HydrophobicContact CD1-CG1 3.86Å
19T98.6Very high96.7Very high23 Ų2346.5 Ų46.514%0.14127%0.272CS..EExtended strand (participates in β ladder)trans-110.2126173.9-61.30000110.3V21 K87 V89 V132 E133T19-V21 HydrophobicContact CG2-CG2 4.41Å; T19-K87 HydrophobicContact CG2-CG 4.35Å; T19-V89 HydrophobicContact CG2-CG2 4.38Å; T19-V132 WeakPolarHBondContact O-CA 3.48Å; T19-E133 PolarHBondContact N-O 3.06Å; T19-E133 PolarHBondContact O-N 2.95Å
20I98.6Very high97.1Very high0 Ų040.4 Ų40.40%024%0.239CC..EExtended strand (participates in β ladder)trans-118.3128.5177-63.1155.3000108L18 V33 F86 K87 I88 I90 F123 I129 S131 V132L18-I20 HydrophobicContact CD1-CG1 4.26Å; L18-I20 HydrophobicContact CD2-CD1 4.06Å; L18-I20 HydrophobicContact CG-CD1 4.15Å; L18-I20 HydrophobicContact CG-CG1 4.19Å; I20-V33 HydrophobicContact CD1-CG1 3.54Å; I20-V33 HydrophobicContact CD1-CG2 4.23Å; I20-F86 HydrophobicContact CG2-CE2 4.28Å; I20-K87 WeakPolarHBondContact O-CA 3.17Å; I20-I88 HydrophobicContact CB-CB 4.48Å; I20-I88 PolarHBondContact N-O 3.04Å; I20-I88 PolarHBondContact O-N 2.97Å; I20-I90 HydrophobicContact CD1-CD1 4.28Å; I20-F123 HydrophobicContact CD1-CE1 3.97Å; I20-F123 HydrophobicContact CD1-CZ 4.25Å; I20-F123 HydrophobicContact CG1-CE1 4.18Å; I20-F123 HydrophobicContact CG1-CZ 4.21Å; I20-F123 HydrophobicContact CG2-CE1 3.78Å; I20-F123 HydrophobicContact CG2-CZ 4.32Å; I20-I129 HydrophobicContact CG2-CD1 4.25Å; I20-I129 HydrophobicContact CG2-CG2 4.41Å; I20-S131 WeakPolarHBondContact CA-O 3.3Å; I20-V132 HydrophobicContact CG1-CG1 4.42Å
21V98.6Very high97.7Very high23 Ų2339.5 Ų39.514%0.13924%0.235CC..EExtended strand (participates in β ladder)trans-119.7131.8170.2-177.10000108.3T19 E85 F86 K87 R130 S131T19-V21 HydrophobicContact CG2-CG2 4.41Å; V21-E85 HydrophobicContact CG1-CG 3.71Å; V21-F86 WeakPolarHBondContact CA-O 3.17Å; V21-K87 HydrophobicContact CG2-CG 4.32Å; V21-R130 WeakPolarHBondContact O-CA 3.36Å; V21-R130 PolarHBondContact O-N 3.09Å; V21-S131 WeakPolarHBondContact CB-OG 3.36Å; V21-S131 PolarHBondContact N-O 3.04Å; V21-S131 PolarHBondContact O-N 3.03Å; V21-S131 VanDerWaalsContact O-N 3.11Å
22G98.1Very high98.1Very high0 Ų037 Ų370%022%0.218CC..EExtended strand (participates in β ladder)trans-152.9177.2-179.700000112E85 F86 R128G22-E85 CarbonylContact O-C 3.54Å; G22-E85 VanDerWaalsContact O-CA 3.26Å; G22-E85 WeakPolarHBondContact O-CA 3.41Å; G22-E85 WeakPolarHBondContact O-CG 3.12Å; G22-F86 VanDerWaalsContact C-CE1 3.45Å; G22-F86 PolarHBondContact N-O 3.04Å; G22-F86 VanDerWaalsContact N-O 3.09Å; G22-F86 WeakPolarHBondContact O-CD1 3.47Å; G22-F86 PolarHBondContact O-N 3.17Å; G22-R128 CarbonylContact C-O 3.59Å; G22-R128 WeakPolarHBondContact CA-O 3.41Å
23V98.4Very high98.1Very high25 Ų2537.1 Ų37.115%0.15222%0.218CC..EExtended strand (participates in β ladder)trans-125.7123.8175.3175.60000108.1E84 E85 A127 R128 R130V23-E84 VanDerWaalsContact CA-O 3.31Å; V23-E84 WeakPolarHBondContact CA-O 3.3Å; V23-E85 HydrophobicContact CG2-CB 4.19Å; V23-A127 CarbonylContact O-C 3.56Å; V23-A127 WeakPolarHBondContact O-CA 3.28Å; V23-R128 PolarHBondContact N-O 2.99Å; V23-R128 PolarHBondContact O-N 3.43Å; V23-R130 VanDerWaalsContact CG2-CZ 3.49Å
24A98.2Very high98.1Very high1 Ų132.6 Ų32.61%0.00820%0.199CC..EExtended strand (participates in β ladder)trans-68.3140.8171.600000109F31 F50 G83 E84A24-F31 HydrophobicContact CB-CE1 4.38Å; A24-F50 HydrophobicContact CB-CE2 3.94Å; A24-F50 HydrophobicContact CB-CZ 3.68Å; A24-G83 WeakPolarHBondContact O-CA 3.23Å; A24-G83 PolarHBondContact O-N 2.98Å; A24-E84 PolarHBondContact N-O 2.81Å; A24-E84 VanDerWaalsContact N-O 3.12Å
25K97.6Very high98.1Very high91 Ų9130.5 Ų30.540%0.39619%0.186SC..  trans-66.8151.8176.9-67.5178.3-170.1168.50110.5D27 A28 Q82 G83 E126K25-D27 PolarHBondContact O-N 3.43Å; K25-A28 HydrophobicContact CB-CB 4.27Å; K25-A28 WeakPolarHBondContact O-CB 3.23Å; K25-A28 PolarHBondContact O-N 3.03Å; K25-A28 VanDerWaalsContact O-N 3.13Å; K25-Q82 WeakPolarHBondContact O-CB 3.43Å; K25-G83 PolarHBondContact O-N 3.5Å; K25-E126 HydrophobicContact CB-CB 4.4Å; K25-E126 WeakPolarHBondContact CB-O 3.29Å; K25-E126 HydrophobicContact CD-CB 4.03Å; K25-E126 HydrophobicContact CD-CG 4.45Å; K25-E126 HydrophobicContact CG-CB 4.48Å; K25-E126 WeakPolarHBondContact CG-O 3.49Å; K25-E126 PolarHBondContact N-O 3.24Å
26P97.3Very high98.1Very high102 Ų10227.4 Ų27.466%0.66215%0.154SC*.THydrogen-bonded Turntrans-57.7-19-179.5-27.536.4000115.8Q82P26-Q82 WeakPolarHBondContact O-CB 3.14Å
27D96.1Very high97.9Very high111 Ų11127.8 Ų27.859%0.59416%0.16SC*.THydrogen-bonded Turntrans-123.317.8-178.159-21.1000112.5K25 T29K25-D27 PolarHBondContact O-N 3.43Å; D27-T29 PolarHBondContact O-N 3.19Å
28A97.7Very high97.7Very high0 Ų028.5 Ų28.50%016%0.162CC..  trans-60.3124.9-176.600000112K25 F50 Q82 E126K25-A28 HydrophobicContact CB-CB 4.27Å; K25-A28 WeakPolarHBondContact O-CB 3.23Å; K25-A28 PolarHBondContact O-N 3.03Å; K25-A28 VanDerWaalsContact O-N 3.13Å; A28-F50 HydrophobicContact CB-CD2 3.96Å; A28-F50 HydrophobicContact CB-CE2 3.87Å; A28-F50 WeakPolarHBondContact O-CB 3.38Å; A28-F50 VanDerWaalsContact O-CD2 3.26Å; A28-F50 WeakPolarHBondContact O-CD2 3.41Å; A28-F50 WeakPolarHBondContact O-CG 3.36Å; A28-Q82 PolarHBondContact O-NE2 3.46Å; A28-E126 WeakPolarHBondContact CA-OE2 3.38Å; A28-E126 HydrophobicContact CB-CB 3.59Å; A28-E126 WeakPolarHBondContact CB-O 3.43Å
29T98.2Very high97.4Very high64 Ų6434.2 Ų34.239%0.39319%0.189SC..SBendtrans-79.6-44.3168.755.10000110.7D27 F50 N51 E126D27-T29 PolarHBondContact O-N 3.19Å; T29-F50 WeakPolarHBondContact O-CB 3.37Å; T29-F50 PolarHBondContact O-N 2.94Å; T29-N51 PolarHBondContact O-N 3.22Å; T29-N51 VanDerWaalsContact O-N 3.13Å; T29-E126 PolarHBondContact N-OE2 2.81Å; T29-E126 PolarHBondContact OG1-OE2 3.41Å
30N98.4Very high97.2Very high33 Ų3340.3 Ų40.318%0.17622%0.216CC..BIsolated β-bridgetrans-159.8167.4172.676.3-57.7000112.1N47 P48 R49 A52 E126N30-N47 PolarHBondContact ND2-ND2 2.86Å; N30-P48 VanDerWaalsContact CA-O 3.3Å; N30-P48 WeakPolarHBondContact CA-O 3.42Å; N30-P48 WeakPolarHBondContact CB-O 3.26Å; N30-R49 HydrophobicContact CB-CG 4.31Å; N30-A52 HydrophobicContact CB-CB 3.92Å; N30-E126 PolarHBondContact O-N 2.93Å
31F98.3Very high97.2Very high2 Ų242.7 Ų42.71%0.00923%0.228CC..EExtended strand (participates in β ladder)trans-143.7164.916266.8-89.8000109.9A24 N47 P48 F50 F80 F86 I88 E124 A127A24-F31 HydrophobicContact CB-CE1 4.38Å; F31-N47 WeakPolarHBondContact O-CA 3.43Å; F31-N47 PolarHBondContact O-ND2 2.79Å; F31-P48 HydrophobicContact CD1-CB 4.36Å; F31-P48 HydrophobicContact CD2-CG 4.48Å; F31-P48 HydrophobicContact CE1-CB 3.79Å; F31-P48 HydrophobicContact CE1-CG 3.99Å; F31-P48 HydrophobicContact CE2-CB 4.48Å; F31-P48 HydrophobicContact CE2-CG 3.8Å; F31-P48 HydrophobicContact CZ-CB 3.87Å; F31-P48 HydrophobicContact CZ-CG 3.53Å; F31-P48 PolarHBondContact N-O 2.93Å; F31-P48 VanDerWaalsContact O-CD 3.27Å; F31-P48 WeakPolarHBondContact O-CD 3.4Å; F31-F50 HydrophobicContact CD1-CE2 4.17Å; F31-F50 HydrophobicContact CE1-CE2 4.12Å; F31-F80 HydrophobicContact CE1-CD1 4.09Å; F31-F80 HydrophobicContact CE1-CE1 4.44Å; F31-F80 AromaticContact CZ-CD1 3.73Å; F31-F80 HydrophobicContact CZ-CD1 3.73Å; F31-F80 AromaticContact CZ-CE1 3.64Å; F31-F80 HydrophobicContact CZ-CE1 3.64Å; F31-F80 HydrophobicContact CZ-CZ 4.38Å; F31-F86 HydrophobicContact CD2-CZ 4.31Å; F31-F86 HydrophobicContact CE1-CD1 4.4Å; F31-F86 HydrophobicContact CE1-CE1 4.14Å; F31-F86 AromaticContact CE2-CE1 3.99Å; F31-F86 HydrophobicContact CE2-CE1 3.99Å; F31-F86 AromaticContact CE2-CE2 4Å; F31-F86 HydrophobicContact CE2-CE2 4Å; F31-F86 AromaticContact CE2-CZ 3.64Å; F31-F86 HydrophobicContact CE2-CZ 3.64Å; F31-F86 AromaticContact CZ-CD1 3.97Å; F31-F86 HydrophobicContact CZ-CD1 3.97Å; F31-F86 HydrophobicContact CZ-CD2 4.4Å; F31-F86 AromaticContact CZ-CE1 3.69Å; F31-F86 HydrophobicContact CZ-CE1 3.69Å; F31-F86 HydrophobicContact CZ-CE2 4.16Å; F31-F86 HydrophobicContact CZ-CG 4.31Å; F31-F86 AromaticContact CZ-CZ 3.79Å; F31-F86 HydrophobicContact CZ-CZ 3.79Å; F31-I88 HydrophobicContact CE2-CD1 4.38Å; F31-E124 CarbonylContact C-O 3.55Å; F31-E124 WeakPolarHBondContact CA-O 3.41Å; F31-E124 WeakPolarHBondContact CB-O 3.48Å; F31-A127 HydrophobicContact CB-CB 3.71Å; F31-A127 HydrophobicContact CD1-CB 4.08Å; F31-A127 HydrophobicContact CD2-CB 3.95Å; F31-A127 HydrophobicContact CG-CB 3.65Å
32A98.2Very high97.1Very high3 Ų342.7 Ų42.73%0.02523%0.228CC..EExtended strand (participates in β ladder)trans-137148.517800000113H45 I46 N47 F123 E124A32-H45 VanDerWaalsContact CB-CE1 3.47Å; A32-H45 WeakPolarHBondContact CB-CE1 3.35Å; A32-I46 CarbonylContact C-O 3.58Å; A32-I46 VanDerWaalsContact CA-O 3.23Å; A32-I46 WeakPolarHBondContact CA-O 3.39Å; A32-N47 HydrophobicContact CB-CB 4.19Å; A32-F123 WeakPolarHBondContact O-CA 3.33Å; A32-E124 HydrophobicContact CB-CB 4.33Å; A32-E124 PolarHBondContact N-O 2.72Å; A32-E124 PolarHBondContact O-N 3.49Å
33V97.9Very high97.1Very high1 Ų142.7 Ų42.71%0.00623%0.228CC..EExtended strand (participates in β ladder)trans-114.4123.9165.8-177.90000106.9I20 I46 I88 I121 F123I20-V33 HydrophobicContact CD1-CG1 3.54Å; I20-V33 HydrophobicContact CD1-CG2 4.23Å; V33-I46 PolarHBondContact N-O 3Å; V33-I46 PolarHBondContact O-N 3.03Å; V33-I88 HydrophobicContact CG2-CD1 4.3Å; V33-I121 HydrophobicContact CG1-CG2 4.43Å; V33-F123 HydrophobicContact CB-CD1 4.49Å; V33-F123 HydrophobicContact CB-CE1 4.47Å; V33-F123 HydrophobicContact CG1-CD1 4.38Å; V33-F123 HydrophobicContact CG1-CE1 3.98Å; V33-F123 HydrophobicContact CG2-CD1 3.94Å; V33-F123 HydrophobicContact CG2-CE1 3.94Å
34N98.3Very high97.1Very high4 Ų441.6 Ų41.62%0.02122%0.221CC..EExtended strand (participates in β ladder)trans-115.4137.4177.3-54.9-53.5000109.6I42 M44 H45 I121 S122 E124N34-I42 HydrophobicContact CB-CD1 4.26Å; N34-I42 HydrophobicContact CB-CG1 4.31Å; N34-I42 HydrophobicContact CB-CG2 3.95Å; N34-M44 CarbonylContact C-O 3.55Å; N34-M44 WeakPolarHBondContact CA-O 3.39Å; N34-H45 PolarHBondContact OD1-ND1 3.1Å; N34-I121 CarbonylContact O-C 3.55Å; N34-I121 WeakPolarHBondContact O-CA 3.5Å; N34-S122 WeakPolarHBondContact CB-OG 3.4Å; N34-S122 PolarHBondContact N-O 2.97Å; N34-S122 PolarHBondContact ND2-OG 2.83Å; N34-S122 PolarHBondContact O-N 2.76Å; N34-E124 PolarHBondContact ND2-OE1 3.18Å; N34-E124 VanDerWaalsContact ND2-OE1 3.16Å
35I98.1Very high97.1Very high2 Ų242.2 Ų42.21%0.0122%0.223CC..EExtended strand (participates in β ladder)trans-119.7135.9169.8-54.5174.7000106.9F12 L18 I42 T43 M44 I90 Y118 V120 I121F12-I35 HydrophobicContact CD1-CD1 4.34Å; F12-I35 HydrophobicContact CD1-CG2 4.34Å; F12-I35 HydrophobicContact CE1-CD1 4.03Å; L18-I35 HydrophobicContact CD2-CD1 3.86Å; L18-I35 HydrophobicContact CD2-CG1 4.47Å; I35-I42 CarbonylContact O-C 3.53Å; I35-T43 HydrophobicContact CB-CG2 4.15Å; I35-T43 HydrophobicContact CG2-CG2 4Å; I35-T43 VanDerWaalsContact O-CG2 3.26Å; I35-T43 WeakPolarHBondContact O-CG2 3.12Å; I35-T43 PolarHBondContact O-N 2.8Å; I35-M44 HydrophobicContact CB-CB 4.43Å; I35-M44 HydrophobicContact CD1-SD 4.3Å; I35-M44 PolarHBondContact N-O 2.97Å; I35-M44 PolarHBondContact O-N 2.83Å; I35-I90 HydrophobicContact CD1-CD1 3.92Å; I35-I90 HydrophobicContact CD1-CG2 4.49Å; I35-Y118 HydrophobicContact CG2-CD2 4.37Å; I35-Y118 HydrophobicContact CG2-CG 4.14Å; I35-V120 WeakPolarHBondContact CA-O 3.39Å; I35-I121 HydrophobicContact CG1-CG1 4.15Å
36G97.3Very high97.2Very high2 Ų237.9 Ų37.92%0.02121%0.205CC..EExtended strand (participates in β ladder)trans-157.3165.5-178.200000114.2D38 D41 S119 V120G36-D38 VanDerWaalsContact C-N 3.25Å; G36-D41 WeakPolarHBondContact CA-O 3.36Å; G36-S119 PolarHBondContact O-N 3.28Å; G36-S119 VanDerWaalsContact O-N 3.1Å; G36-V120 PolarHBondContact N-O 2.88Å; G36-V120 PolarHBondContact O-N 2.79Å
37P95.7Very high97.2Very high51 Ų5133.1 Ų33.133%0.33117%0.174SC..SBendtrans-66.5-32.6169.928.5-34.1000111.4D41 M113 Y118P37-D41 HydrophobicContact CG-CB 4.01Å; P37-M113 HydrophobicContact CG-SD 4.33Å; P37-Y118 HydrophobicContact CB-CD1 4.4Å
38D94.5Very high97.3Very high60 Ų6027.9 Ų27.932%0.32115%0.145SC..SBendtrans-150.7-161.8-178.85846.5000111.2G36 Q40 D41G36-D38 VanDerWaalsContact C-N 3.25Å; D38-Q40 WeakPolarHBondContact OD1-CA 3.37Å; D38-Q40 WeakPolarHBondContact OD1-CB 3.18Å; D38-Q40 PolarHBondContact OD1-N 2.6Å; D38-D41 PolarHBondContact OD1-N 2.68Å
39E92.3Very high97.3Very high121 Ų12128.7 Ų28.757%0.56515%0.149SC*.SBendtrans-86.8-8.7-179.9-67.7172.4-9300114K8K8-E39 VanDerWaalsContact CE-OE1 3.29Å; K8-E39 WeakPolarHBondContact CE-OE1 3.26Å; K8-E39 VanDerWaalsContact CE-OE2 3.23Å; K8-E39 WeakPolarHBondContact CE-OE2 2.76Å; K8-E39 IonicContact NZ-OE1 2.81Å; K8-E39 PolarHBondContact NZ-OE1 3.26Å; K8-E39 IonicContact NZ-OE2 3.3Å; K8-E39 PolarHBondContact NZ-OE2 2.81Å
40Q94.6Very high97.3Very high151 Ų15126.2 Ų26.271%0.70613%0.133SC*.SBendtrans-97-44.7-175.9-66.9171.383.200111.3D38 Y64D38-Q40 WeakPolarHBondContact OD1-CA 3.37Å; D38-Q40 WeakPolarHBondContact OD1-CB 3.18Å; D38-Q40 PolarHBondContact OD1-N 2.6Å; Q40-Y64 WeakPolarHBondContact O-CD1 3.47Å
41D96.8Very high97.3Very high49 Ų4930 Ų3026%0.26215%0.153SC..  trans-102.9141.1-178.6-70.6-43.9000111.4G36 P37 D38 Y64 G66 M113G36-D41 WeakPolarHBondContact CA-O 3.36Å; P37-D41 HydrophobicContact CG-CB 4.01Å; D38-D41 PolarHBondContact OD1-N 2.68Å; D41-Y64 WeakPolarHBondContact CA-O 3.28Å; D41-G66 PolarHBondContact OD1-N 2.77Å; D41-M113 HydrophobicContact CB-CE 3.78Å
42I98.2Very high97.2Very high24 Ų2430.4 Ų30.412%0.12316%0.157CC..EExtended strand (participates in β ladder)trans-119.6110.6178.7-56.4168.3000107.9N34 I35 M44 H45 S63 Y64 W69N34-I42 HydrophobicContact CB-CD1 4.26Å; N34-I42 HydrophobicContact CB-CG1 4.31Å; N34-I42 HydrophobicContact CB-CG2 3.95Å; I35-I42 CarbonylContact O-C 3.53Å; I42-M44 VanDerWaalsContact C-N 3.31Å; I42-M44 VanDerWaalsContact CG2-C 3.41Å; I42-M44 WeakPolarHBondContact CG2-O 3.48Å; I42-H45 HydrophobicContact CG2-CB 3.92Å; I42-S63 CarbonylContact O-C 3.51Å; I42-S63 VanDerWaalsContact O-CA 3.29Å; I42-S63 WeakPolarHBondContact O-CA 3.35Å; I42-S63 WeakPolarHBondContact O-CB 3.43Å; I42-Y64 PolarHBondContact N-O 2.83Å; I42-Y64 PolarHBondContact O-N 3.11Å; I42-W69 HydrophobicContact CD1-CH2 4.25Å
43T97.9Very high97.1Very high0 Ų037.3 Ų37.30%019%0.188CC..EExtended strand (participates in β ladder)trans-70.7-34.3174.7-166.30000111.2I35 S63 F97 F109 M113 Y118I35-T43 HydrophobicContact CB-CG2 4.15Å; I35-T43 HydrophobicContact CG2-CG2 4Å; I35-T43 VanDerWaalsContact O-CG2 3.26Å; I35-T43 WeakPolarHBondContact O-CG2 3.12Å; I35-T43 PolarHBondContact O-N 2.8Å; T43-S63 WeakPolarHBondContact O-CB 3.47Å; T43-F97 HydrophobicContact CG2-CE2 4.09Å; T43-F97 HydrophobicContact CG2-CZ 3.68Å; T43-F109 WeakPolarHBondContact O-CE1 3.46Å; T43-M113 VanDerWaalsContact CB-SD 3.59Å; T43-Y118 HydrophobicContact CG2-CD1 3.78Å; T43-Y118 HydrophobicContact CG2-CD2 3.8Å; T43-Y118 HydrophobicContact CG2-CE1 3.63Å; T43-Y118 HydrophobicContact CG2-CE2 3.67Å; T43-Y118 HydrophobicContact CG2-CG 3.85Å; T43-Y118 VanDerWaalsContact OG1-CZ 3.28Å; T43-Y118 PolarHBondContact OG1-OH 3.48Å
44M98.1Very high96.9Very high1 Ų141.1 Ų41.11%0.00523%0.227CC..EExtended strand (participates in β ladder)trans-148.2115.7-178.7178178.8151.100110.4N34 I35 I42 I46 I90 F97 V99 F109N34-M44 CarbonylContact C-O 3.55Å; N34-M44 WeakPolarHBondContact CA-O 3.39Å; I35-M44 HydrophobicContact CB-CB 4.43Å; I35-M44 HydrophobicContact CD1-SD 4.3Å; I35-M44 PolarHBondContact N-O 2.97Å; I35-M44 PolarHBondContact O-N 2.83Å; I42-M44 VanDerWaalsContact C-N 3.31Å; I42-M44 VanDerWaalsContact CG2-C 3.41Å; I42-M44 WeakPolarHBondContact CG2-O 3.48Å; M44-I46 HydrophobicContact CE-CD1 3.15Å; M44-I46 HydrophobicContact CE-CG1 3.3Å; M44-I46 HydrophobicContact CG-CG1 4.36Å; M44-I90 HydrophobicContact CE-CD1 3.73Å; M44-I90 HydrophobicContact CE-CG1 4.1Å; M44-I90 HydrophobicContact CE-CG2 3.89Å; M44-I90 HydrophobicContact SD-CG2 4.26Å; M44-F97 HydrophobicContact CB-CD2 4.14Å; M44-F97 HydrophobicContact CB-CE2 4.04Å; M44-F97 HydrophobicContact CB-CZ 4.41Å; M44-F97 HydrophobicContact CE-CB 4.13Å; M44-F97 HydrophobicContact CG-CD2 4.38Å; M44-F97 HydrophobicContact SD-CB 3.23Å; M44-F97 WeakPolarHBondContact SD-CB 3.46Å; M44-F97 HydrophobicContact SD-CD1 3.64Å; M44-F97 HydrophobicContact SD-CD2 3.57Å; M44-F97 VanDerWaalsContact SD-CD2 3.57Å; M44-F97 HydrophobicContact SD-CE1 4.31Å; M44-F97 HydrophobicContact SD-CE2 4.25Å; M44-F97 HydrophobicContact SD-CG 3.19Å; M44-F97 WeakPolarHBondContact SD-CG 3.34Å; M44-V99 HydrophobicContact CE-CG2 3.3Å; M44-F109 HydrophobicContact CB-CD1 4.25Å; M44-F109 HydrophobicContact CB-CE1 4.3Å; M44-F109 HydrophobicContact CG-CD1 4.01Å; M44-F109 HydrophobicContact CG-CE1 4.42Å
45H98.4Very high96.8Very high14 Ų1442.3 Ų42.37%0.06523%0.233CC..EExtended strand (participates in β ladder)trans-104.4120.3170.6173.974.6000107.7A32 N34 I42 N47 C61 N62 W69A32-H45 VanDerWaalsContact CB-CE1 3.47Å; A32-H45 WeakPolarHBondContact CB-CE1 3.35Å; N34-H45 PolarHBondContact OD1-ND1 3.1Å; I42-H45 HydrophobicContact CG2-CB 3.92Å; H45-N47 WeakPolarHBondContact NE2-CB 3.42Å; H45-C61 CarbonylContact O-C 3.52Å; H45-C61 WeakPolarHBondContact O-CA 3.39Å; H45-N62 WeakPolarHBondContact CB-O 3.23Å; H45-N62 PolarHBondContact N-O 2.81Å; H45-N62 PolarHBondContact O-N 2.83Å; H45-W69 HydrophobicContact CB-CH2 4.04Å; H45-W69 HydrophobicContact CB-CZ3 3.71Å; H45-W69 AromaticContact CD2-CH2 3.69Å; H45-W69 AromaticContact CD2-CZ3 3.66Å; H45-W69 AromaticContact CE1-CH2 3.78Å; H45-W69 AromaticContact CG-CH2 3.59Å; H45-W69 AromaticContact CG-CZ3 3.64Å; H45-W69 AromaticContact ND1-CH2 3.68Å; H45-W69 AromaticContact NE2-CH2 3.8Å
46I98.2Very high96.8Very high0 Ų049.4 Ų49.40%027%0.266CS..EExtended strand (participates in β ladder)trans-108.1121.5166.8-52.5160.1000107.6A32 V33 M44 V59 I88 I90 V99A32-I46 CarbonylContact C-O 3.58Å; A32-I46 VanDerWaalsContact CA-O 3.23Å; A32-I46 WeakPolarHBondContact CA-O 3.39Å; V33-I46 PolarHBondContact N-O 3Å; V33-I46 PolarHBondContact O-N 3.03Å; M44-I46 HydrophobicContact CE-CD1 3.15Å; M44-I46 HydrophobicContact CE-CG1 3.3Å; M44-I46 HydrophobicContact CG-CG1 4.36Å; I46-V59 HydrophobicContact CG2-CG1 3.66Å; I46-I88 HydrophobicContact CD1-CG2 4.08Å; I46-I90 HydrophobicContact CD1-CD1 3.61Å; I46-I90 HydrophobicContact CD1-CG1 4.24Å; I46-V99 HydrophobicContact CD1-CG1 3.93Å; I46-V99 HydrophobicContact CD1-CG2 4.13Å
47N98.3Very high96.8Very high3 Ų353.2 Ų53.22%0.01629%0.286CS..EExtended strand (participates in β ladder)trans-130.395.3-178.7172-143000112N30 F31 A32 H45 R49 V60N30-N47 PolarHBondContact ND2-ND2 2.86Å; F31-N47 WeakPolarHBondContact O-CA 3.43Å; F31-N47 PolarHBondContact O-ND2 2.79Å; A32-N47 HydrophobicContact CB-CB 4.19Å; H45-N47 WeakPolarHBondContact NE2-CB 3.42Å; N47-R49 PolarHBondContact O-N 2.8Å; N47-R49 WeakPolarHBondContact OD1-CG 3.31Å; N47-R49 PolarHBondContact OD1-NE 3.11Å; N47-R49 PolarHBondContact OD1-NH2 3.16Å; N47-V60 PolarHBondContact N-O 2.79Å; N47-V60 PolarHBondContact O-N 3.01Å
48P98.3Very high96.8Very high0 Ų051.7 Ų51.70%028%0.278CS..EExtended strand (participates in β ladder)trans-65.8119.7164.6-23.638.6000110.3N30 F31 F78 F80N30-P48 VanDerWaalsContact CA-O 3.3Å; N30-P48 WeakPolarHBondContact CA-O 3.42Å; N30-P48 WeakPolarHBondContact CB-O 3.26Å; F31-P48 HydrophobicContact CD1-CB 4.36Å; F31-P48 HydrophobicContact CD2-CG 4.48Å; F31-P48 HydrophobicContact CE1-CB 3.79Å; F31-P48 HydrophobicContact CE1-CG 3.99Å; F31-P48 HydrophobicContact CE2-CB 4.48Å; F31-P48 HydrophobicContact CE2-CG 3.8Å; F31-P48 HydrophobicContact CZ-CB 3.87Å; F31-P48 HydrophobicContact CZ-CG 3.53Å; F31-P48 PolarHBondContact N-O 2.93Å; F31-P48 VanDerWaalsContact O-CD 3.27Å; F31-P48 WeakPolarHBondContact O-CD 3.4Å; P48-F78 HydrophobicContact CB-CE2 3.83Å; P48-F78 HydrophobicContact CB-CZ 4.32Å; P48-F80 HydrophobicContact CB-CD2 3.79Å; P48-F80 HydrophobicContact CB-CE2 3.84Å; P48-F80 HydrophobicContact CB-CG 4.14Å; P48-F80 HydrophobicContact CB-CZ 4.21Å; P48-F80 HydrophobicContact CG-CD1 4.48Å; P48-F80 HydrophobicContact CG-CD2 4.06Å; P48-F80 HydrophobicContact CG-CE1 4.05Å; P48-F80 HydrophobicContact CG-CE2 3.58Å; P48-F80 HydrophobicContact CG-CG 4.48Å; P48-F80 HydrophobicContact CG-CZ 3.55Å
49R98.2Very high97Very high17 Ų1749 Ų496%0.06426%0.264CS..EExtended strand (participates in β ladder)trans-110.1107.2178.1-60.5178.9-176171.75.2108.2N30 N47 A52 D55 N57 A58 V60 E72 F78N30-R49 HydrophobicContact CB-CG 4.31Å; N47-R49 PolarHBondContact O-N 2.8Å; N47-R49 WeakPolarHBondContact OD1-CG 3.31Å; N47-R49 PolarHBondContact OD1-NE 3.11Å; N47-R49 PolarHBondContact OD1-NH2 3.16Å; R49-A52 HydrophobicContact CB-CB 4.23Å; R49-A52 HydrophobicContact CG-CB 4.28Å; R49-D55 HydrophobicContact CB-CB 4.26Å; R49-D55 WeakPolarHBondContact CD-OD2 3.42Å; R49-D55 IonicContact CZ-OD2 3.99Å; R49-D55 IonicContact NE-OD2 3.98Å; R49-D55 IonicContact NH1-OD2 2.69Å; R49-D55 PolarHBondContact NH1-OD2 2.66Å; R49-N57 VanDerWaalsContact O-CA 3.27Å; R49-N57 WeakPolarHBondContact O-CA 3.19Å; R49-N57 PolarHBondContact O-N 3.04Å; R49-N57 VanDerWaalsContact O-N 3.09Å; R49-A58 PolarHBondContact N-O 2.78Å; R49-A58 PolarHBondContact O-N 2.83Å; R49-V60 HydrophobicContact CG-CG2 4.44Å; R49-E72 IonicContact CZ-OE1 3.98Å; R49-E72 IonicContact NH1-OE1 3.98Å; R49-E72 IonicContact NH2-OE1 3.76Å; R49-E72 PolarHBondContact NH2-OE1 2.99Å; R49-F78 WeakPolarHBondContact O-CE2 3.35Å; R49-F78 WeakPolarHBondContact O-CZ 3.27Å
50F98.3Very high97.3Very high13 Ų1343.3 Ų43.36%0.05724%0.237CC..EExtended strand (participates in β ladder)trans-69.1-50.1170.9-67.1-86.4000109.4A24 A28 T29 F31 E56 N57 F78 F80 Q82A24-F50 HydrophobicContact CB-CE2 3.94Å; A24-F50 HydrophobicContact CB-CZ 3.68Å; A28-F50 HydrophobicContact CB-CD2 3.96Å; A28-F50 HydrophobicContact CB-CE2 3.87Å; A28-F50 WeakPolarHBondContact O-CB 3.38Å; A28-F50 VanDerWaalsContact O-CD2 3.26Å; A28-F50 WeakPolarHBondContact O-CD2 3.41Å; A28-F50 WeakPolarHBondContact O-CG 3.36Å; T29-F50 WeakPolarHBondContact O-CB 3.37Å; T29-F50 PolarHBondContact O-N 2.94Å; F31-F50 HydrophobicContact CD1-CE2 4.17Å; F31-F50 HydrophobicContact CE1-CE2 4.12Å; F50-E56 WeakPolarHBondContact O-CA 3.32Å; F50-N57 PolarHBondContact O-N 3.15Å; F50-F78 HydrophobicContact CB-CZ 4.43Å; F50-F78 AromaticContact CD1-CE1 3.51Å; F50-F78 HydrophobicContact CD1-CE1 3.51Å; F50-F78 AromaticContact CD1-CZ 3.72Å; F50-F78 HydrophobicContact CD1-CZ 3.72Å; F50-F78 HydrophobicContact CD2-CZ 4.33Å; F50-F78 AromaticContact CE1-CE1 3.71Å; F50-F78 HydrophobicContact CE1-CE1 3.71Å; F50-F78 AromaticContact CE1-CZ 3.97Å; F50-F78 HydrophobicContact CE1-CZ 3.97Å; F50-F78 HydrophobicContact CG-CE1 4.16Å; F50-F78 AromaticContact CG-CZ 3.91Å; F50-F78 HydrophobicContact CG-CZ 3.91Å; F50-F78 HydrophobicContact CZ-CZ 4.39Å; F50-F80 HydrophobicContact CE1-CB 3.96Å; F50-F80 HydrophobicContact CZ-CB 3.82Å; F50-Q82 HydrophobicContact CD1-CG 3.65Å; F50-Q82 HydrophobicContact CD2-CG 4.34Å; F50-Q82 HydrophobicContact CE1-CG 3.69Å; F50-Q82 HydrophobicContact CE2-CG 4.36Å; F50-Q82 HydrophobicContact CG-CG 3.99Å; F50-Q82 HydrophobicContact CZ-CG 4.05Å
51N97.4Very high97.5Very high112 Ų11236.1 Ų36.160%0.59920%0.204SC*.EExtended strand (participates in β ladder)trans-158.390.9173-177.2-2.1000108.4T29 D55T29-N51 PolarHBondContact O-N 3.22Å; T29-N51 VanDerWaalsContact O-N 3.13Å; N51-D55 WeakPolarHBondContact CA-O 3.36Å
52A97.1Very high97.5Very high11 Ų1133.9 Ų33.99%0.09119%0.192CC..EExtended strand (participates in β ladder)trans-153.6144.6-177.100000111.2N30 R49 G54 D55N30-A52 HydrophobicContact CB-CB 3.92Å; R49-A52 HydrophobicContact CB-CB 4.23Å; R49-A52 HydrophobicContact CG-CB 4.28Å; A52-G54 PolarHBondContact O-N 2.98Å; A52-D55 PolarHBondContact N-O 2.96Å; A52-D55 PolarHBondContact O-N 3.37Å
53H94.8Very high97.6Very high148 Ų14832.8 Ų32.869%0.68519%0.186SC*.THydrogen-bonded Turntrans56.723175.2-49.4-65.1000115.3D55H53-D55 VanDerWaalsContact C-N 3.33Å
54G95.2Very high97.6Very high80 Ų8036 Ų3683%0.82520%0.199SC*.THydrogen-bonded Turntrans87-1.6-17700000114.5A52A52-G54 PolarHBondContact O-N 2.98Å
55D96.1Very high97.5Very high29 Ų2939 Ų3916%0.15521%0.213CC..EExtended strand (participates in β ladder)trans-94.3139.8171.5-65.5-57.6000110.5R49 N51 A52 H53 A58 R74R49-D55 HydrophobicContact CB-CB 4.26Å; R49-D55 WeakPolarHBondContact CD-OD2 3.42Å; R49-D55 IonicContact CZ-OD2 3.99Å; R49-D55 IonicContact NE-OD2 3.98Å; R49-D55 IonicContact NH1-OD2 2.69Å; R49-D55 PolarHBondContact NH1-OD2 2.66Å; N51-D55 WeakPolarHBondContact CA-O 3.36Å; A52-D55 PolarHBondContact N-O 2.96Å; A52-D55 PolarHBondContact O-N 3.37Å; H53-D55 VanDerWaalsContact C-N 3.33Å; D55-A58 HydrophobicContact CB-CB 4.08Å; D55-R74 IonicContact OD1-CZ 2.69Å; D55-R74 IonicContact OD1-NE 3.86Å; D55-R74 PolarHBondContact OD1-NE 2.72Å; D55-R74 IonicContact OD1-NH2 3.27Å; D55-R74 IonicContact OD2-CZ 3.54Å; D55-R74 IonicContact OD2-NE 3.22Å; D55-R74 IonicContact OD2-NH2 3.9Å; D55-R74 PolarHBondContact OD2-NH2 2.84Å
56E96.6Very high97.3Very high151 Ų15141.5 Ų41.571%0.70624%0.242SC*.EExtended strand (participates in β ladder)trans-120123.6172-174.8176.5-176.100108.9F50 A58F50-E56 WeakPolarHBondContact O-CA 3.32Å; E56-A58 PolarHBondContact O-N 3.01Å
57N97.1Very high97.1Very high82 Ų8243.4 Ų43.444%0.43926%0.262SS..EExtended strand (participates in β ladder)trans47.758.7-178.4-62.1-39.6000113.8R49 F50 F78R49-N57 VanDerWaalsContact O-CA 3.27Å; R49-N57 WeakPolarHBondContact O-CA 3.19Å; R49-N57 PolarHBondContact O-N 3.04Å; R49-N57 VanDerWaalsContact O-N 3.09Å; F50-N57 PolarHBondContact O-N 3.15Å; N57-F78 VanDerWaalsContact C-CG 3.42Å; N57-F78 HydrophobicContact CB-CB 4.08Å; N57-F78 HydrophobicContact CB-CD1 3.56Å; N57-F78 HydrophobicContact CB-CD2 4.44Å; N57-F78 HydrophobicContact CB-CE1 4.06Å; N57-F78 HydrophobicContact CB-CG 3.77Å; N57-F78 VanDerWaalsContact O-CB 3.27Å; N57-F78 WeakPolarHBondContact O-CB 3.45Å; N57-F78 WeakPolarHBondContact O-CG 3.19Å; N57-F78 WeakPolarHBondContact OD1-CD1 3.44Å; N57-F78 VanDerWaalsContact OD1-CE1 3.27Å; N57-F78 WeakPolarHBondContact OD1-CE1 3.44Å
58A97.3Very high97.1Very high20 Ų2048.5 Ų48.517%0.16529%0.289CS..EExtended strand (participates in β ladder)trans-127.4145.7177.900000111.8R49 D55 E56 F78R49-A58 PolarHBondContact N-O 2.78Å; R49-A58 PolarHBondContact O-N 2.83Å; D55-A58 HydrophobicContact CB-CB 4.08Å; E56-A58 PolarHBondContact O-N 3.01Å; A58-F78 VanDerWaalsContact C-CD2 3.48Å; A58-F78 VanDerWaalsContact N-CD2 3.33Å; A58-F78 WeakPolarHBondContact O-CE2 3.4Å
59V98Very high97.1Very high4 Ų454.8 Ų54.82%0.02431%0.313CS..EExtended strand (participates in β ladder)trans-98.9120.3166-173.30000107.9I46 F78 F80 L101 I107I46-V59 HydrophobicContact CG2-CG1 3.66Å; V59-F78 HydrophobicContact CG2-CD2 3.92Å; V59-F78 HydrophobicContact CG2-CE2 4.45Å; V59-F80 HydrophobicContact CG2-CD2 4.21Å; V59-F80 HydrophobicContact CG2-CE2 3.68Å; V59-L101 HydrophobicContact CG2-CD1 4.26Å; V59-I107 HydrophobicContact CB-CD1 3.91Å; V59-I107 HydrophobicContact CG1-CD1 3.63Å; V59-I107 HydrophobicContact CG2-CD1 4.49Å
60V98.1Very high97.1Very high0 Ų056.5 Ų56.50%033%0.327CS..EExtended strand (participates in β ladder)trans-109.5124178.7-173.10000109.2N47 R49 E72 R74N47-V60 PolarHBondContact N-O 2.79Å; N47-V60 PolarHBondContact O-N 3.01Å; R49-V60 HydrophobicContact CG-CG2 4.44Å; V60-E72 HydrophobicContact CG1-CB 3.98Å; V60-E72 HydrophobicContact CG1-CG 3.89Å; V60-R74 HydrophobicContact CG1-CG 4.49Å; V60-R74 HydrophobicContact CG2-CG 4.15Å
61C98.4Very high97Very high0 Ų063.4 Ų63.40%036%0.359CS..EExtended strand (participates in β ladder)trans-108.4139.4175.3-660000110.9H45 E72 V73 F109H45-C61 CarbonylContact O-C 3.52Å; H45-C61 WeakPolarHBondContact O-CA 3.39Å; C61-E72 WeakPolarHBondContact O-CA 3.47Å; C61-V73 HydrophobicContact CB-CB 4.27Å; C61-V73 PolarHBondContact N-O 3.16Å; C61-V73 PolarHBondContact O-N 3.37Å; C61-F109 HydrophobicContact CB-CD2 3.64Å; C61-F109 HydrophobicContact CB-CE2 4.09Å; C61-F109 HydrophobicContact CB-CG 4.28Å
62N98.6Very high97.1Very high3 Ų361.5 Ų61.52%0.01635%0.347CS..EExtended strand (participates in β ladder)trans-156.7174.9175.3-153.2-13000111.8H45 W69 C70 E71 E72 F109 R112H45-N62 WeakPolarHBondContact CB-O 3.23Å; H45-N62 PolarHBondContact N-O 2.81Å; H45-N62 PolarHBondContact O-N 2.83Å; N62-W69 HydrophobicContact CB-CE3 3.87Å; N62-W69 HydrophobicContact CB-CZ3 4.06Å; N62-C70 PolarHBondContact ND2-O 2.89Å; N62-C70 WeakPolarHBondContact OD1-CA 3.16Å; N62-C70 WeakPolarHBondContact OD1-CB 3.37Å; N62-C70 PolarHBondContact OD1-N 2.92Å; N62-C70 PolarHBondContact OD1-O 2.97Å; N62-E71 PolarHBondContact OD1-O 2.9Å; N62-E72 HydrophobicContact CB-CG 4.44Å; N62-E72 WeakPolarHBondContact ND2-CG 3.35Å; N62-F109 WeakPolarHBondContact O-CZ 3.4Å; N62-R112 PolarHBondContact OD1-NH1 2.8Å
63S98.4Very high97Very high0 Ų062.5 Ų62.50%035%0.352CS..EExtended strand (participates in β ladder)trans-116155.216361.70000109.9I42 T43 E65 C70 R112I42-S63 CarbonylContact O-C 3.51Å; I42-S63 VanDerWaalsContact O-CA 3.29Å; I42-S63 WeakPolarHBondContact O-CA 3.35Å; I42-S63 WeakPolarHBondContact O-CB 3.43Å; T43-S63 WeakPolarHBondContact O-CB 3.47Å; S63-E65 WeakPolarHBondContact CB-OE1 3.35Å; S63-E65 PolarHBondContact OG-OE1 2.95Å; S63-C70 PolarHBondContact O-N 3.12Å; S63-C70 WeakPolarHBondContact OG-CB 3.26Å; S63-C70 PolarHBondContact OG-SG 2.84Å; S63-R112 WeakPolarHBondContact OG-CD 3.47Å; S63-R112 PolarHBondContact OG-NH1 2.88Å
64Y98.4Very high96.9Very high68 Ų6861.1 Ų61.127%0.26734%0.341SS..EExtended strand (participates in β ladder)trans-125.6114173.8-174.9-98.7000108.3Q40 D41 I42 G67 N68 W69Q40-Y64 WeakPolarHBondContact O-CD1 3.47Å; D41-Y64 WeakPolarHBondContact CA-O 3.28Å; I42-Y64 PolarHBondContact N-O 2.83Å; I42-Y64 PolarHBondContact O-N 3.11Å; Y64-G67 WeakPolarHBondContact CE2-O 3.21Å; Y64-G67 VanDerWaalsContact CZ-CA 3.42Å; Y64-G67 VanDerWaalsContact CZ-O 3.29Å; Y64-G67 WeakPolarHBondContact OH-CA 3.29Å; Y64-G67 PolarHBondContact OH-O 3.09Å; Y64-N68 CarbonylContact C-O 3.58Å; Y64-N68 WeakPolarHBondContact CA-O 3.35Å; Y64-N68 WeakPolarHBondContact CD2-O 3.37Å; Y64-W69 HydrophobicContact CD2-CB 4.46Å; Y64-W69 AromaticContact CD2-CD1 3.87Å; Y64-W69 AromaticContact CD2-CD2 3.71Å; Y64-W69 HydrophobicContact CD2-CD2 3.71Å; Y64-W69 AromaticContact CD2-CE2 3.78Å; Y64-W69 HydrophobicContact CD2-CE3 4.25Å; Y64-W69 AromaticContact CD2-CG 3.8Å; Y64-W69 HydrophobicContact CD2-CG 3.8Å; Y64-W69 HydrophobicContact CD2-CZ2 4.39Å; Y64-W69 AromaticContact CD2-NE1 3.85Å; Y64-W69 HydrophobicContact CE2-CG 4.36Å; Y64-W69 HydrophobicContact CG-CD2 4.49Å
65E95.8Very high96.4Very high64 Ų6461.9 Ų61.930%0.29932%0.323SS..EExtended strand (participates in β ladder)trans-134.4124.9-167.8-56.6-175.7-151.100109.6S63 G67 N68 M113S63-E65 WeakPolarHBondContact CB-OE1 3.35Å; S63-E65 PolarHBondContact OG-OE1 2.95Å; E65-G67 PolarHBondContact O-N 2.91Å; E65-N68 PolarHBondContact N-O 2.91Å; E65-N68 PolarHBondContact O-N 2.91Å; E65-N68 VanDerWaalsContact O-N 3.15Å; E65-M113 HydrophobicContact CG-CE 3.6Å
66G94.3Very high95.6Very high66 Ų6663.1 Ų63.168%0.6834%0.343SS*.THydrogen-bonded Turntrans58.534.3176.300000113.2D41 N68D41-G66 PolarHBondContact OD1-N 2.77Å; G66-N68 PolarHBondContact O-ND2 3.46Å
67G95.4Very high95.3Very high40 Ų4057.5 Ų57.541%0.41233%0.325SS..THydrogen-bonded Turntrans87.65.9178.200000115.7Y64 E65Y64-G67 WeakPolarHBondContact CE2-O 3.21Å; Y64-G67 VanDerWaalsContact CZ-CA 3.42Å; Y64-G67 VanDerWaalsContact CZ-O 3.29Å; Y64-G67 WeakPolarHBondContact OH-CA 3.29Å; Y64-G67 PolarHBondContact OH-O 3.09Å; E65-G67 PolarHBondContact O-N 2.91Å
68N97.4Very high95.3Very high110 Ų11055.4 Ų55.459%0.58831%0.312SS*.EExtended strand (participates in β ladder)trans-129.7140.9-176.1-60.8-80.8000112.3Y64 E65 G66Y64-N68 CarbonylContact C-O 3.58Å; Y64-N68 WeakPolarHBondContact CA-O 3.35Å; Y64-N68 WeakPolarHBondContact CD2-O 3.37Å; E65-N68 PolarHBondContact N-O 2.91Å; E65-N68 PolarHBondContact O-N 2.91Å; E65-N68 VanDerWaalsContact O-N 3.15Å; G66-N68 PolarHBondContact O-ND2 3.46Å
69W98.1Very high95.2Very high133 Ų13356 Ų5650%0.50431%0.314SS..EExtended strand (participates in β ladder)trans-71.4137.9166.2-71.3104.5000110I42 H45 N62 Y64I42-W69 HydrophobicContact CD1-CH2 4.25Å; H45-W69 HydrophobicContact CB-CH2 4.04Å; H45-W69 HydrophobicContact CB-CZ3 3.71Å; H45-W69 AromaticContact CD2-CH2 3.69Å; H45-W69 AromaticContact CD2-CZ3 3.66Å; H45-W69 AromaticContact CE1-CH2 3.78Å; H45-W69 AromaticContact CG-CH2 3.59Å; H45-W69 AromaticContact CG-CZ3 3.64Å; H45-W69 AromaticContact ND1-CH2 3.68Å; H45-W69 AromaticContact NE2-CH2 3.8Å; N62-W69 HydrophobicContact CB-CE3 3.87Å; N62-W69 HydrophobicContact CB-CZ3 4.06Å; Y64-W69 HydrophobicContact CD2-CB 4.46Å; Y64-W69 AromaticContact CD2-CD1 3.87Å; Y64-W69 AromaticContact CD2-CD2 3.71Å; Y64-W69 HydrophobicContact CD2-CD2 3.71Å; Y64-W69 AromaticContact CD2-CE2 3.78Å; Y64-W69 HydrophobicContact CD2-CE3 4.25Å; Y64-W69 AromaticContact CD2-CG 3.8Å; Y64-W69 HydrophobicContact CD2-CG 3.8Å; Y64-W69 HydrophobicContact CD2-CZ2 4.39Å; Y64-W69 AromaticContact CD2-NE1 3.85Å; Y64-W69 HydrophobicContact CE2-CG 4.36Å; Y64-W69 HydrophobicContact CG-CD2 4.49Å
70C98Very high95.2Very high53 Ų5356.2 Ų56.236%0.35832%0.315SS..  trans-91-158.7176.7-640000111.2N62 S63 E72N62-C70 PolarHBondContact ND2-O 2.89Å; N62-C70 WeakPolarHBondContact OD1-CA 3.16Å; N62-C70 WeakPolarHBondContact OD1-CB 3.37Å; N62-C70 PolarHBondContact OD1-N 2.92Å; N62-C70 PolarHBondContact OD1-O 2.97Å; S63-C70 PolarHBondContact O-N 3.12Å; S63-C70 WeakPolarHBondContact OG-CB 3.26Å; S63-C70 PolarHBondContact OG-SG 2.84Å; C70-E72 PolarHBondContact O-N 2.8Å
71E97.6Very high95.3Very high157 Ų15761.9 Ų61.973%0.73434%0.341SS*.  trans-69.4127.8178.3-174.5174.8-169.700111.7N62 R112N62-E71 PolarHBondContact OD1-O 2.9Å; E71-R112 PolarHBondContact O-NH1 2.79Å; E71-R112 PolarHBondContact O-NH2 3Å
72E97.7Very high95.3Very high73 Ų7366.4 Ų66.434%0.34136%0.362SS..  trans-76.8136.1176.7-69.8-178.8137.800111.4R49 V60 C61 N62 C70 R74R49-E72 IonicContact CZ-OE1 3.98Å; R49-E72 IonicContact NH1-OE1 3.98Å; R49-E72 IonicContact NH2-OE1 3.76Å; R49-E72 PolarHBondContact NH2-OE1 2.99Å; V60-E72 HydrophobicContact CG1-CB 3.98Å; V60-E72 HydrophobicContact CG1-CG 3.89Å; C61-E72 WeakPolarHBondContact O-CA 3.47Å; N62-E72 HydrophobicContact CB-CG 4.44Å; N62-E72 WeakPolarHBondContact ND2-CG 3.35Å; C70-E72 PolarHBondContact O-N 2.8Å; E72-R74 IonicContact OE1-NH2 3.11Å; E72-R74 IonicContact OE2-CZ 3.75Å; E72-R74 IonicContact OE2-NH1 2.72Å; E72-R74 PolarHBondContact OE2-NH1 3.27Å; E72-R74 IonicContact OE2-NH2 3.63Å; E72-R74 PolarHBondContact OE2-NH2 3.19Å
73V96.1Very high95.2Very high31 Ų3168.1 Ų68.119%0.18838%0.381CS..BIsolated β-bridgetrans-106.1127.2169.7178.10000108.2C61 E75 F109C61-V73 HydrophobicContact CB-CB 4.27Å; C61-V73 PolarHBondContact N-O 3.16Å; C61-V73 PolarHBondContact O-N 3.37Å; V73-E75 HydrophobicContact CG1-CB 4.2Å; V73-E75 HydrophobicContact CG1-CG 3.66Å; V73-F109 HydrophobicContact CB-CD2 4.28Å; V73-F109 HydrophobicContact CG2-CD2 4.05Å; V73-F109 HydrophobicContact CG2-CE2 4.13Å
74R93.5Very high95.2Very high120 Ų12073.1 Ų73.145%0.45340%0.404SS..  trans-121.289.5176.4-68.8179.7174.969.23.6108.1D55 V60 E72D55-R74 IonicContact OD1-CZ 2.69Å; D55-R74 IonicContact OD1-NE 3.86Å; D55-R74 PolarHBondContact OD1-NE 2.72Å; D55-R74 IonicContact OD1-NH2 3.27Å; D55-R74 IonicContact OD2-CZ 3.54Å; D55-R74 IonicContact OD2-NE 3.22Å; D55-R74 IonicContact OD2-NH2 3.9Å; D55-R74 PolarHBondContact OD2-NH2 2.84Å; V60-R74 HydrophobicContact CG1-CG 4.49Å; V60-R74 HydrophobicContact CG2-CG 4.15Å; E72-R74 IonicContact OE1-NH2 3.11Å; E72-R74 IonicContact OE2-CZ 3.75Å; E72-R74 IonicContact OE2-NH1 2.72Å; E72-R74 PolarHBondContact OE2-NH1 3.27Å; E72-R74 IonicContact OE2-NH2 3.63Å; E72-R74 PolarHBondContact OE2-NH2 3.19Å
75E84.3Confident95.2Very high95 Ų9575.2 Ų75.244%0.44442%0.417SS..  trans-127.6162.2-178.3-71.9-177.6-173.300110.6V73 I107V73-E75 HydrophobicContact CG1-CB 4.2Å; V73-E75 HydrophobicContact CG1-CG 3.66Å; E75-I107 HydrophobicContact CB-CG1 4.45Å; E75-I107 HydrophobicContact CB-CG2 4.14Å; E75-I107 WeakPolarHBondContact O-CD1 3.27Å; E75-I107 WeakPolarHBondContact O-CG1 3.45Å
76G79.3Confident95.4Very high56 Ų5672.3 Ų72.358%0.57740%0.403SS*.SBendtrans84-171.1177.100000114.6
77G88.7Confident95.6Very high33 Ų3374.1 Ų74.134%0.3439%0.392SS..  trans-94.5-169.4172.400000112.3P79G77-P79 VanDerWaalsContact C-CD 3.46Å; G77-P79 WeakPolarHBondContact O-CD 3.38Å
78F96.9Very high95.7Very high38 Ų3872.2 Ų72.217%0.16737%0.372CS..  trans-125.672.9174.4-165.1-98.9000111.5P48 R49 F50 N57 A58 V59 F80P48-F78 HydrophobicContact CB-CE2 3.83Å; P48-F78 HydrophobicContact CB-CZ 4.32Å; R49-F78 WeakPolarHBondContact O-CE2 3.35Å; R49-F78 WeakPolarHBondContact O-CZ 3.27Å; F50-F78 HydrophobicContact CB-CZ 4.43Å; F50-F78 AromaticContact CD1-CE1 3.51Å; F50-F78 HydrophobicContact CD1-CE1 3.51Å; F50-F78 AromaticContact CD1-CZ 3.72Å; F50-F78 HydrophobicContact CD1-CZ 3.72Å; F50-F78 HydrophobicContact CD2-CZ 4.33Å; F50-F78 AromaticContact CE1-CE1 3.71Å; F50-F78 HydrophobicContact CE1-CE1 3.71Å; F50-F78 AromaticContact CE1-CZ 3.97Å; F50-F78 HydrophobicContact CE1-CZ 3.97Å; F50-F78 HydrophobicContact CG-CE1 4.16Å; F50-F78 AromaticContact CG-CZ 3.91Å; F50-F78 HydrophobicContact CG-CZ 3.91Å; F50-F78 HydrophobicContact CZ-CZ 4.39Å; N57-F78 VanDerWaalsContact C-CG 3.42Å; N57-F78 HydrophobicContact CB-CB 4.08Å; N57-F78 HydrophobicContact CB-CD1 3.56Å; N57-F78 HydrophobicContact CB-CD2 4.44Å; N57-F78 HydrophobicContact CB-CE1 4.06Å; N57-F78 HydrophobicContact CB-CG 3.77Å; N57-F78 VanDerWaalsContact O-CB 3.27Å; N57-F78 WeakPolarHBondContact O-CB 3.45Å; N57-F78 WeakPolarHBondContact O-CG 3.19Å; N57-F78 WeakPolarHBondContact OD1-CD1 3.44Å; N57-F78 VanDerWaalsContact OD1-CE1 3.27Å; N57-F78 WeakPolarHBondContact OD1-CE1 3.44Å; A58-F78 VanDerWaalsContact C-CD2 3.48Å; A58-F78 VanDerWaalsContact N-CD2 3.33Å; A58-F78 WeakPolarHBondContact O-CE2 3.4Å; V59-F78 HydrophobicContact CG2-CD2 3.92Å; V59-F78 HydrophobicContact CG2-CE2 4.45Å; F78-F80 HydrophobicContact CD1-CB 4.26Å; F78-F80 HydrophobicContact CD2-CD2 4.04Å; F78-F80 HydrophobicContact CE1-CB 3.83Å; F78-F80 HydrophobicContact CE2-CB 4.47Å; F78-F80 HydrophobicContact CE2-CD2 4.02Å; F78-F80 HydrophobicContact CG-CD2 4.39Å; F78-F80 HydrophobicContact CZ-CB 3.95Å; F78-F80 HydrophobicContact CZ-CD2 4.34Å; F78-F80 PolarHBondContact O-N 2.83Å
79P97.2Very high95.8Very high31 Ų3168.4 Ų68.420%0.20135%0.353CS..  trans-83.144.7-179.737.6-38.5000111.9G77 L101 D103G77-P79 VanDerWaalsContact C-CD 3.46Å; G77-P79 WeakPolarHBondContact O-CD 3.38Å; P79-L101 HydrophobicContact CG-CB 3.48Å; P79-L101 VanDerWaalsContact CG-CB 3.48Å; P79-L101 HydrophobicContact CG-CD1 3.74Å; P79-L101 HydrophobicContact CG-CG 4.23Å; P79-D103 HydrophobicContact CB-CB 3.78Å; P79-D103 HydrophobicContact CG-CB 4.42Å
80F97.9Very high95.8Very high9 Ų962.1 Ų62.14%0.03933%0.329CS..  trans-118.5136.1177.1-61.3-82.4000109.3F31 P48 F50 V59 F78 F86 I88 L101F31-F80 HydrophobicContact CE1-CD1 4.09Å; F31-F80 HydrophobicContact CE1-CE1 4.44Å; F31-F80 AromaticContact CZ-CD1 3.73Å; F31-F80 HydrophobicContact CZ-CD1 3.73Å; F31-F80 AromaticContact CZ-CE1 3.64Å; F31-F80 HydrophobicContact CZ-CE1 3.64Å; F31-F80 HydrophobicContact CZ-CZ 4.38Å; P48-F80 HydrophobicContact CB-CD2 3.79Å; P48-F80 HydrophobicContact CB-CE2 3.84Å; P48-F80 HydrophobicContact CB-CG 4.14Å; P48-F80 HydrophobicContact CB-CZ 4.21Å; P48-F80 HydrophobicContact CG-CD1 4.48Å; P48-F80 HydrophobicContact CG-CD2 4.06Å; P48-F80 HydrophobicContact CG-CE1 4.05Å; P48-F80 HydrophobicContact CG-CE2 3.58Å; P48-F80 HydrophobicContact CG-CG 4.48Å; P48-F80 HydrophobicContact CG-CZ 3.55Å; F50-F80 HydrophobicContact CE1-CB 3.96Å; F50-F80 HydrophobicContact CZ-CB 3.82Å; V59-F80 HydrophobicContact CG2-CD2 4.21Å; V59-F80 HydrophobicContact CG2-CE2 3.68Å; F78-F80 HydrophobicContact CD1-CB 4.26Å; F78-F80 HydrophobicContact CD2-CD2 4.04Å; F78-F80 HydrophobicContact CE1-CB 3.83Å; F78-F80 HydrophobicContact CE2-CB 4.47Å; F78-F80 HydrophobicContact CE2-CD2 4.02Å; F78-F80 HydrophobicContact CG-CD2 4.39Å; F78-F80 HydrophobicContact CZ-CB 3.95Å; F78-F80 HydrophobicContact CZ-CD2 4.34Å; F78-F80 PolarHBondContact O-N 2.83Å; F80-F86 HydrophobicContact CD1-CB 3.68Å; F80-F86 HydrophobicContact CD1-CD1 4.39Å; F80-F86 HydrophobicContact CD1-CG 4.02Å; F80-F86 HydrophobicContact CE1-CB 3.75Å; F80-F86 HydrophobicContact CE1-CD2 4.11Å; F80-F86 AromaticContact CE1-CG 3.92Å; F80-F86 HydrophobicContact CE1-CG 3.92Å; F80-I88 HydrophobicContact CE1-CD1 4.15Å; F80-I88 HydrophobicContact CE1-CG1 4.25Å; F80-I88 HydrophobicContact CZ-CD1 4.07Å; F80-I88 HydrophobicContact CZ-CG1 4.19Å; F80-L101 HydrophobicContact CE2-CD1 4.26Å; F80-L101 HydrophobicContact CE2-CD2 4.16Å; F80-L101 HydrophobicContact CZ-CD2 3.86Å
81Q98.3Very high95.8Very high119 Ų11964.3 Ų64.356%0.55634%0.335SS*.  trans-128.5137.9174.5-63.9-167.2-1.500109.9G83 E84Q81-G83 PolarHBondContact O-N 3.09Å; Q81-E84 HydrophobicContact CB-CB 3.99Å; Q81-E84 HydrophobicContact CB-CG 3.77Å; Q81-E84 PolarHBondContact O-N 3.29Å; Q81-E84 PolarHBondContact OE1-OE1 2.85Å; Q81-E84 PolarHBondContact OE1-OE2 2.86Å; Q81-E84 VanDerWaalsContact OE1-OE2 3.07Å
82Q98.5Very high95.9Very high95 Ų9556.9 Ų56.944%0.44430%0.3SS..THydrogen-bonded Turntrans-63.5131.3177.6-68174-54.100109.9K25 P26 A28 F50 E84K25-Q82 WeakPolarHBondContact O-CB 3.43Å; P26-Q82 WeakPolarHBondContact O-CB 3.14Å; A28-Q82 PolarHBondContact O-NE2 3.46Å; F50-Q82 HydrophobicContact CD1-CG 3.65Å; F50-Q82 HydrophobicContact CD2-CG 4.34Å; F50-Q82 HydrophobicContact CE1-CG 3.69Å; F50-Q82 HydrophobicContact CE2-CG 4.36Å; F50-Q82 HydrophobicContact CG-CG 3.99Å; F50-Q82 HydrophobicContact CZ-CG 4.05Å; Q82-E84 VanDerWaalsContact C-N 3.27Å; Q82-E84 PolarHBondContact O-N 2.85Å
83G98.2Very high95.9Very high40 Ų4054.9 Ų54.941%0.41229%0.292SS..THydrogen-bonded Turntrans83.3-6.9-177.100000114.9A24 K25 Q81A24-G83 WeakPolarHBondContact O-CA 3.23Å; A24-G83 PolarHBondContact O-N 2.98Å; K25-G83 PolarHBondContact O-N 3.5Å; Q81-G83 PolarHBondContact O-N 3.09Å
84E98.4Very high96Very high104 Ų10457.4 Ų57.449%0.48631%0.31SS..SBendtrans-103.1159.9-178.2-58.4-154.7154.800113.4V23 A24 Q81 Q82V23-E84 VanDerWaalsContact CA-O 3.31Å; V23-E84 WeakPolarHBondContact CA-O 3.3Å; A24-E84 PolarHBondContact N-O 2.81Å; A24-E84 VanDerWaalsContact N-O 3.12Å; Q81-E84 HydrophobicContact CB-CB 3.99Å; Q81-E84 HydrophobicContact CB-CG 3.77Å; Q81-E84 PolarHBondContact O-N 3.29Å; Q81-E84 PolarHBondContact OE1-OE1 2.85Å; Q81-E84 PolarHBondContact OE1-OE2 2.86Å; Q81-E84 VanDerWaalsContact OE1-OE2 3.07Å; Q82-E84 VanDerWaalsContact C-N 3.27Å; Q82-E84 PolarHBondContact O-N 2.85Å
85E98.5Very high96.2Very high112 Ų11255 Ų5552%0.52332%0.316SS..EExtended strand (participates in β ladder)trans-73.4140173.6-174.6169.910100110.8V21 G22 V23 R130V21-E85 HydrophobicContact CG1-CG 3.71Å; G22-E85 CarbonylContact O-C 3.54Å; G22-E85 VanDerWaalsContact O-CA 3.26Å; G22-E85 WeakPolarHBondContact O-CA 3.41Å; G22-E85 WeakPolarHBondContact O-CG 3.12Å; V23-E85 HydrophobicContact CG2-CB 4.19Å; E85-R130 IonicContact OE2-CZ 2.6Å; E85-R130 IonicContact OE2-NE 2.68Å; E85-R130 IonicContact OE2-NH1 3.6Å; E85-R130 PolarHBondContact OE2-NH1 3.47Å
86F98.4Very high96.9Very high4 Ų453.2 Ų53.22%0.01831%0.307CS..EExtended strand (participates in β ladder)trans-123.8155.5170.765.4-99.9000110.5I20 V21 G22 F31 F80 I88 A127 I129I20-F86 HydrophobicContact CG2-CE2 4.28Å; V21-F86 WeakPolarHBondContact CA-O 3.17Å; G22-F86 VanDerWaalsContact C-CE1 3.45Å; G22-F86 PolarHBondContact N-O 3.04Å; G22-F86 VanDerWaalsContact N-O 3.09Å; G22-F86 WeakPolarHBondContact O-CD1 3.47Å; G22-F86 PolarHBondContact O-N 3.17Å; F31-F86 HydrophobicContact CD2-CZ 4.31Å; F31-F86 HydrophobicContact CE1-CD1 4.4Å; F31-F86 HydrophobicContact CE1-CE1 4.14Å; F31-F86 AromaticContact CE2-CE1 3.99Å; F31-F86 HydrophobicContact CE2-CE1 3.99Å; F31-F86 AromaticContact CE2-CE2 4Å; F31-F86 HydrophobicContact CE2-CE2 4Å; F31-F86 AromaticContact CE2-CZ 3.64Å; F31-F86 HydrophobicContact CE2-CZ 3.64Å; F31-F86 AromaticContact CZ-CD1 3.97Å; F31-F86 HydrophobicContact CZ-CD1 3.97Å; F31-F86 HydrophobicContact CZ-CD2 4.4Å; F31-F86 AromaticContact CZ-CE1 3.69Å; F31-F86 HydrophobicContact CZ-CE1 3.69Å; F31-F86 HydrophobicContact CZ-CE2 4.16Å; F31-F86 HydrophobicContact CZ-CG 4.31Å; F31-F86 AromaticContact CZ-CZ 3.79Å; F31-F86 HydrophobicContact CZ-CZ 3.79Å; F80-F86 HydrophobicContact CD1-CB 3.68Å; F80-F86 HydrophobicContact CD1-CD1 4.39Å; F80-F86 HydrophobicContact CD1-CG 4.02Å; F80-F86 HydrophobicContact CE1-CB 3.75Å; F80-F86 HydrophobicContact CE1-CD2 4.11Å; F80-F86 AromaticContact CE1-CG 3.92Å; F80-F86 HydrophobicContact CE1-CG 3.92Å; F86-I88 HydrophobicContact CD2-CD1 4.17Å; F86-I88 HydrophobicContact CD2-CG1 4.08Å; F86-I88 HydrophobicContact CE2-CD1 4.12Å; F86-I88 HydrophobicContact CE2-CG1 4.43Å; F86-A127 HydrophobicContact CE1-CB 3.88Å; F86-A127 HydrophobicContact CZ-CB 4.06Å; F86-I129 HydrophobicContact CZ-CD1 4.17Å
87K98.5Very high97.8Very high103 Ų10350.5 Ų50.545%0.44828%0.28SS..EExtended strand (participates in β ladder)trans-126.8131.7169.5-179177.2173.7-175.40109.6T19 I20 V21 V89 S102T19-K87 HydrophobicContact CG2-CG 4.35Å; I20-K87 WeakPolarHBondContact O-CA 3.17Å; V21-K87 HydrophobicContact CG2-CG 4.32Å; K87-V89 HydrophobicContact CD-CG2 4.31Å; K87-V89 HydrophobicContact CG-CG2 4.14Å; K87-S102 PolarHBondContact N-OG 2.86Å; K87-S102 PolarHBondContact O-N 2.87Å; K87-S102 PolarHBondContact O-OG 2.95Å
88I98.5Very high98.2Very high0 Ų049.8 Ų49.80%027%0.269CS..EExtended strand (participates in β ladder)trans-121.3127.7171.9-61.1172.5000107.2I20 F31 V33 I46 F80 F86 I90 V99 L101I20-I88 HydrophobicContact CB-CB 4.48Å; I20-I88 PolarHBondContact N-O 3.04Å; I20-I88 PolarHBondContact O-N 2.97Å; F31-I88 HydrophobicContact CE2-CD1 4.38Å; V33-I88 HydrophobicContact CG2-CD1 4.3Å; I46-I88 HydrophobicContact CD1-CG2 4.08Å; F80-I88 HydrophobicContact CE1-CD1 4.15Å; F80-I88 HydrophobicContact CE1-CG1 4.25Å; F80-I88 HydrophobicContact CZ-CD1 4.07Å; F80-I88 HydrophobicContact CZ-CG1 4.19Å; F86-I88 HydrophobicContact CD2-CD1 4.17Å; F86-I88 HydrophobicContact CD2-CG1 4.08Å; F86-I88 HydrophobicContact CE2-CD1 4.12Å; F86-I88 HydrophobicContact CE2-CG1 4.43Å; I88-I90 HydrophobicContact CG2-CD1 4.12Å; I88-I90 HydrophobicContact CG2-CG1 3.87Å; I88-V99 HydrophobicContact CG2-CG1 3.69Å; I88-L101 HydrophobicContact CG1-CD2 4.35Å
89V98.6Very high98.3Very high31 Ų3148 Ų4819%0.18826%0.261CS..EExtended strand (participates in β ladder)trans-117.3129.4174.9-175.40000108T17 L18 T19 K87 V99 T100T17-V89 HydrophobicContact CG2-CG1 3.27Å; L18-V89 CarbonylContact O-C 3.45Å; L18-V89 WeakPolarHBondContact O-CA 3.27Å; T19-V89 HydrophobicContact CG2-CG2 4.38Å; K87-V89 HydrophobicContact CD-CG2 4.31Å; K87-V89 HydrophobicContact CG-CG2 4.14Å; V89-V99 CarbonylContact O-C 3.56Å; V89-V99 WeakPolarHBondContact O-CA 3.37Å; V89-T100 PolarHBondContact N-O 2.92Å; V89-T100 PolarHBondContact O-N 3.19Å
90I98.6Very high98.3Very high0 Ų048.7 Ų48.70%027%0.265CS..EExtended strand (participates in β ladder)trans-123.7109.8-176.3-54.6169.2000107.6F12 T17 L18 I20 I35 M44 I46 I88 F97 V98 V99F12-I90 HydrophobicContact CE1-CG2 4.36Å; F12-I90 HydrophobicContact CZ-CG2 4.28Å; T17-I90 CarbonylContact C-O 3.57Å; T17-I90 WeakPolarHBondContact CA-O 3.34Å; L18-I90 HydrophobicContact CB-CB 4.3Å; L18-I90 HydrophobicContact CD2-CD1 4.04Å; L18-I90 PolarHBondContact N-O 3.45Å; L18-I90 PolarHBondContact O-N 2.9Å; I20-I90 HydrophobicContact CD1-CD1 4.28Å; I35-I90 HydrophobicContact CD1-CD1 3.92Å; I35-I90 HydrophobicContact CD1-CG2 4.49Å; M44-I90 HydrophobicContact CE-CD1 3.73Å; M44-I90 HydrophobicContact CE-CG1 4.1Å; M44-I90 HydrophobicContact CE-CG2 3.89Å; M44-I90 HydrophobicContact SD-CG2 4.26Å; I46-I90 HydrophobicContact CD1-CD1 3.61Å; I46-I90 HydrophobicContact CD1-CG1 4.24Å; I88-I90 HydrophobicContact CG2-CD1 4.12Å; I88-I90 HydrophobicContact CG2-CG1 3.87Å; I90-F97 HydrophobicContact CG2-CB 4.11Å; I90-F97 HydrophobicContact CG2-CD1 4Å; I90-V98 WeakPolarHBondContact CA-O 3.12Å; I90-V99 HydrophobicContact CG1-CG1 4.37Å; I90-V99 HydrophobicContact CG1-CG2 4.42Å
91E98.6Very high98.3Very high100 Ų10048.6 Ų48.647%0.46726%0.264SS..EExtended strand (participates in β ladder)trans-85.3130.7167.8-179.5-179.6166.600108.9T93 F97 V98E91-T93 HydrophobicContact CG-CG2 4.32Å; E91-F97 WeakPolarHBondContact O-CA 3.31Å; E91-V98 HydrophobicContact CB-CB 4.27Å; E91-V98 PolarHBondContact N-O 3.06Å; E91-V98 PolarHBondContact O-N 3.13Å
92F98.5Very high98.2Very high0 Ų045.8 Ų45.80%026%0.258CS..EExtended strand (participates in β ladder)trans-108.3114.4-179.8179.9-159.2000110.9F12 K13 V14 G15 Q16 F97 A115 Y118F12-F92 HydrophobicContact CD1-CD1 4.13Å; F12-F92 HydrophobicContact CE1-CB 3.78Å; F12-F92 HydrophobicContact CE1-CD1 4.08Å; F12-F92 HydrophobicContact CE1-CG 4.19Å; F12-F92 HydrophobicContact CE2-CB 3.93Å; F12-F92 HydrophobicContact CG-CD1 4.41Å; F12-F92 HydrophobicContact CZ-CB 3.4Å; F12-F92 HydrophobicContact CZ-CD1 4.31Å; F12-F92 HydrophobicContact CZ-CG 4.25Å; K13-F92 WeakPolarHBondContact O-CD1 3.35Å; V14-F92 CarbonylContact C-O 3.53Å; V14-F92 WeakPolarHBondContact CA-O 3.5Å; V14-F92 HydrophobicContact CG2-CD1 4.37Å; V14-F92 HydrophobicContact CG2-CD2 4.25Å; V14-F92 HydrophobicContact CG2-CE1 4.02Å; V14-F92 HydrophobicContact CG2-CE2 3.88Å; V14-F92 HydrophobicContact CG2-CG 4.46Å; V14-F92 HydrophobicContact CG2-CZ 3.74Å; V14-F92 VanDerWaalsContact N-CD1 3.34Å; G15-F92 PolarHBondContact N-O 3.07Å; Q16-F92 PolarHBondContact O-N 3.18Å; Q16-F92 VanDerWaalsContact O-N 3.11Å; F92-F97 HydrophobicContact CB-CD1 4.19Å; F92-F97 HydrophobicContact CB-CE1 4.3Å; F92-F97 HydrophobicContact CD1-CE1 4.3Å; F92-F97 AromaticContact CD2-CD1 3.75Å; F92-F97 HydrophobicContact CD2-CD1 3.75Å; F92-F97 AromaticContact CD2-CE1 3.43Å; F92-F97 HydrophobicContact CD2-CE1 3.43Å; F92-F97 VanDerWaalsContact CD2-CE1 3.43Å; F92-F97 HydrophobicContact CD2-CZ 4.01Å; F92-F97 HydrophobicContact CE2-CD1 4.43Å; F92-F97 AromaticContact CE2-CE1 3.74Å; F92-F97 HydrophobicContact CE2-CE1 3.74Å; F92-F97 AromaticContact CE2-CZ 3.87Å; F92-F97 HydrophobicContact CE2-CZ 3.87Å; F92-F97 HydrophobicContact CG-CD1 4.09Å; F92-F97 AromaticContact CG-CE1 3.77Å; F92-F97 HydrophobicContact CG-CE1 3.77Å; F92-F97 HydrophobicContact CZ-CE1 4.31Å; F92-F97 HydrophobicContact CZ-CZ 4.39Å; F92-A115 VanDerWaalsContact CZ-O 3.28Å; F92-A115 WeakPolarHBondContact CZ-O 3.37Å; F92-Y118 AromaticContact CE1-CD2 3.75Å; F92-Y118 HydrophobicContact CE1-CD2 3.75Å; F92-Y118 AromaticContact CE1-CE2 3.99Å; F92-Y118 HydrophobicContact CE1-CE2 3.99Å; F92-Y118 HydrophobicContact CE2-CD2 4.49Å; F92-Y118 HydrophobicContact CE2-CE2 4Å; F92-Y118 AromaticContact CZ-CD2 3.67Å; F92-Y118 HydrophobicContact CZ-CD2 3.67Å; F92-Y118 AromaticContact CZ-CE2 3.4Å; F92-Y118 HydrophobicContact CZ-CE2 3.4Å
93T98.3Very high98Very high31 Ų3146 Ų4619%0.1926%0.262CS..  trans-109.4168.4174.877.20000109.9E91 A95 E96E91-T93 HydrophobicContact CG-CG2 4.32Å; T93-A95 PolarHBondContact O-N 3.04Å; T93-A95 PolarHBondContact OG1-N 2.94Å; T93-E96 PolarHBondContact N-O 3.4Å; T93-E96 PolarHBondContact OG1-N 3.32Å; T93-E96 PolarHBondContact OG1-O 3.43Å
94P97.8Very high97.9Very high85 Ų8546.3 Ų46.355%0.55227%0.266SS*.SBendtrans-58.2-35174.5-22.332.6000113.2V14 N111V14-P94 HydrophobicContact CG1-CG 3.78Å; V14-P94 HydrophobicContact CG2-CG 4.48Å; P94-N111 PolarHBondContact O-ND2 3.46Å; P94-N111 VanDerWaalsContact O-ND2 3.09Å
95A98.1Very high97.7Very high70 Ų7042.8 Ų42.858%0.57925%0.253SS*.SBendtrans-90.2-34.4-172.300000113.3T93 N111T93-A95 PolarHBondContact O-N 3.04Å; T93-A95 PolarHBondContact OG1-N 2.94Å; A95-N111 WeakPolarHBondContact O-CB 3.49Å; A95-N111 PolarHBondContact O-N 3.13Å
96E98.3Very high97.6Very high56 Ų5640.4 Ų40.426%0.26225%0.245SC..EExtended strand (participates in β ladder)trans-156.7164.2-169.863.7177.8-163.300113.5T93 V98 H108 F109T93-E96 PolarHBondContact N-O 3.4Å; T93-E96 PolarHBondContact OG1-N 3.32Å; T93-E96 PolarHBondContact OG1-O 3.43Å; E96-V98 HydrophobicContact CG-CG2 4.08Å; E96-V98 WeakPolarHBondContact OE1-CG2 3.34Å; E96-H108 IonicContact OE1-CE1 3.96Å; E96-H108 IonicContact OE1-CG 3.76Å; E96-H108 IonicContact OE1-ND1 3.67Å; E96-H108 PolarHBondContact OE1-ND1 3.2Å; E96-H108 IonicContact OE2-CG 3.52Å; E96-H108 IonicContact OE2-ND1 2.88Å; E96-F109 CarbonylContact C-O 3.48Å; E96-F109 VanDerWaalsContact CA-O 3.31Å; E96-F109 WeakPolarHBondContact CA-O 3.49Å; E96-F109 WeakPolarHBondContact CB-O 3.49Å
97F98.5Very high97.6Very high0 Ų040.2 Ų40.20%025%0.245CC..EExtended strand (participates in β ladder)trans-100124162.8-57.4-87.7000109.1F12 T43 M44 I90 E91 F92 F109 N111 Y118F12-F97 HydrophobicContact CE1-CD1 4.47Å; F12-F97 HydrophobicContact CE1-CE1 4.25Å; T43-F97 HydrophobicContact CG2-CE2 4.09Å; T43-F97 HydrophobicContact CG2-CZ 3.68Å; M44-F97 HydrophobicContact CB-CD2 4.14Å; M44-F97 HydrophobicContact CB-CE2 4.04Å; M44-F97 HydrophobicContact CB-CZ 4.41Å; M44-F97 HydrophobicContact CE-CB 4.13Å; M44-F97 HydrophobicContact CG-CD2 4.38Å; M44-F97 HydrophobicContact SD-CB 3.23Å; M44-F97 WeakPolarHBondContact SD-CB 3.46Å; M44-F97 HydrophobicContact SD-CD1 3.64Å; M44-F97 HydrophobicContact SD-CD2 3.57Å; M44-F97 VanDerWaalsContact SD-CD2 3.57Å; M44-F97 HydrophobicContact SD-CE1 4.31Å; M44-F97 HydrophobicContact SD-CE2 4.25Å; M44-F97 HydrophobicContact SD-CG 3.19Å; M44-F97 WeakPolarHBondContact SD-CG 3.34Å; I90-F97 HydrophobicContact CG2-CB 4.11Å; I90-F97 HydrophobicContact CG2-CD1 4Å; E91-F97 WeakPolarHBondContact O-CA 3.31Å; F92-F97 HydrophobicContact CB-CD1 4.19Å; F92-F97 HydrophobicContact CB-CE1 4.3Å; F92-F97 HydrophobicContact CD1-CE1 4.3Å; F92-F97 AromaticContact CD2-CD1 3.75Å; F92-F97 HydrophobicContact CD2-CD1 3.75Å; F92-F97 AromaticContact CD2-CE1 3.43Å; F92-F97 HydrophobicContact CD2-CE1 3.43Å; F92-F97 VanDerWaalsContact CD2-CE1 3.43Å; F92-F97 HydrophobicContact CD2-CZ 4.01Å; F92-F97 HydrophobicContact CE2-CD1 4.43Å; F92-F97 AromaticContact CE2-CE1 3.74Å; F92-F97 HydrophobicContact CE2-CE1 3.74Å; F92-F97 AromaticContact CE2-CZ 3.87Å; F92-F97 HydrophobicContact CE2-CZ 3.87Å; F92-F97 HydrophobicContact CG-CD1 4.09Å; F92-F97 AromaticContact CG-CE1 3.77Å; F92-F97 HydrophobicContact CG-CE1 3.77Å; F92-F97 HydrophobicContact CZ-CE1 4.31Å; F92-F97 HydrophobicContact CZ-CZ 4.39Å; F97-F109 HydrophobicContact CD2-CD1 4.14Å; F97-F109 PolarHBondContact N-O 3.42Å; F97-F109 PolarHBondContact O-N 2.88Å; F97-N111 HydrophobicContact CD2-CB 4.41Å; F97-N111 HydrophobicContact CE2-CB 4.05Å; F97-Y118 HydrophobicContact CE1-CD2 4.34Å; F97-Y118 HydrophobicContact CE1-CE2 4.3Å; F97-Y118 AromaticContact CZ-CD2 3.96Å; F97-Y118 HydrophobicContact CZ-CD2 3.96Å; F97-Y118 AromaticContact CZ-CE2 3.57Å; F97-Y118 HydrophobicContact CZ-CE2 3.57Å
98V98.1Very high97.5Very high18 Ų1839.1 Ų39.111%0.10924%0.241CC..EExtended strand (participates in β ladder)trans-100.7112.7174.3-173.30000108I90 E91 E96I90-V98 WeakPolarHBondContact CA-O 3.12Å; E91-V98 HydrophobicContact CB-CB 4.27Å; E91-V98 PolarHBondContact N-O 3.06Å; E91-V98 PolarHBondContact O-N 3.13Å; E96-V98 HydrophobicContact CG-CG2 4.08Å; E96-V98 WeakPolarHBondContact OE1-CG2 3.34Å
99V98.2Very high97.5Very high0 Ų039.2 Ų39.20%024%0.241CC..EExtended strand (participates in β ladder)trans-101.2115.2-176.4-171.70000109.5M44 I46 I88 V89 I90 L101 T106 I107M44-V99 HydrophobicContact CE-CG2 3.3Å; I46-V99 HydrophobicContact CD1-CG1 3.93Å; I46-V99 HydrophobicContact CD1-CG2 4.13Å; I88-V99 HydrophobicContact CG2-CG1 3.69Å; V89-V99 CarbonylContact O-C 3.56Å; V89-V99 WeakPolarHBondContact O-CA 3.37Å; I90-V99 HydrophobicContact CG1-CG1 4.37Å; I90-V99 HydrophobicContact CG1-CG2 4.42Å; V99-L101 HydrophobicContact CG1-CD2 4.06Å; V99-T106 CarbonylContact O-C 3.58Å; V99-T106 WeakPolarHBondContact O-CA 3.42Å; V99-I107 HydrophobicContact CB-CB 4.19Å; V99-I107 PolarHBondContact N-O 3.07Å; V99-I107 PolarHBondContact O-N 2.92Å
100T97.8Very high97.5Very high46 Ų4641.8 Ų41.828%0.28226%0.258SS..EExtended strand (participates in β ladder)trans-101.5125.6174-52.10000110.1V89 S105 T106V89-T100 PolarHBondContact N-O 2.92Å; V89-T100 PolarHBondContact O-N 3.19Å; T100-S105 WeakPolarHBondContact CA-O 3.38Å; T100-T106 HydrophobicContact CG2-CG2 4.4Å
101L97.4Very high97.5Very high6 Ų642.2 Ų42.23%0.03126%0.26CS..  trans-93.3173.3-179.7-54.8-178.8000112V59 P79 F80 I88 V99 D103 G104 S105 I107V59-L101 HydrophobicContact CG2-CD1 4.26Å; P79-L101 HydrophobicContact CG-CB 3.48Å; P79-L101 VanDerWaalsContact CG-CB 3.48Å; P79-L101 HydrophobicContact CG-CD1 3.74Å; P79-L101 HydrophobicContact CG-CG 4.23Å; F80-L101 HydrophobicContact CE2-CD1 4.26Å; F80-L101 HydrophobicContact CE2-CD2 4.16Å; F80-L101 HydrophobicContact CZ-CD2 3.86Å; I88-L101 HydrophobicContact CG1-CD2 4.35Å; V99-L101 HydrophobicContact CG1-CD2 4.06Å; L101-D103 PolarHBondContact O-N 2.88Å; L101-D103 VanDerWaalsContact O-N 3.13Å; L101-G104 PolarHBondContact O-N 2.92Å; L101-S105 PolarHBondContact N-O 2.85Å; L101-I107 HydrophobicContact CD1-CD1 4.14Å
102S96.1Very high97.4Very high61 Ų6141.1 Ų41.143%0.42725%0.251SS..THydrogen-bonded Turntrans-56-30.7-174.9-56.30000114.7K87 G104K87-S102 PolarHBondContact N-OG 2.86Å; K87-S102 PolarHBondContact O-N 2.87Å; K87-S102 PolarHBondContact O-OG 2.95Å; S102-G104 VanDerWaalsContact C-N 3.33Å
103D95.3Very high97.3Very high98 Ų9843.8 Ų43.852%0.52426%0.264SS..THydrogen-bonded Turntrans-87.7-0.4179.268.5-10.9000113.6P79 L101 S105P79-D103 HydrophobicContact CB-CB 3.78Å; P79-D103 HydrophobicContact CG-CB 4.42Å; L101-D103 PolarHBondContact O-N 2.88Å; L101-D103 VanDerWaalsContact O-N 3.13Å; D103-S105 VanDerWaalsContact C-N 3.34Å; D103-S105 VanDerWaalsContact OD1-CB 3.24Å; D103-S105 WeakPolarHBondContact OD1-CB 3.24Å; D103-S105 PolarHBondContact OD1-N 2.76Å; D103-S105 PolarHBondContact OD1-OG 2.83Å; D103-S105 PolarHBondContact OD2-OG 2.73Å
104G95.1Very high97.3Very high48 Ų4844.7 Ų44.750%0.49528%0.28SS..SBendtrans85.5-1-176.700000114.7L101 S102L101-G104 PolarHBondContact O-N 2.92Å; S102-G104 VanDerWaalsContact C-N 3.33Å
105S94.9Very high97.2Very high30 Ų3042.4 Ų42.421%0.2127%0.269CS..  trans-65.4147.7171.163.40000111T100 L101 D103T100-S105 WeakPolarHBondContact CA-O 3.38Å; L101-S105 PolarHBondContact N-O 2.85Å; D103-S105 VanDerWaalsContact C-N 3.34Å; D103-S105 VanDerWaalsContact OD1-CB 3.24Å; D103-S105 WeakPolarHBondContact OD1-CB 3.24Å; D103-S105 PolarHBondContact OD1-N 2.76Å; D103-S105 PolarHBondContact OD1-OG 2.83Å; D103-S105 PolarHBondContact OD2-OG 2.73Å
106T96.3Very high97.2Very high61 Ų6145.9 Ų45.937%0.37427%0.273SS..EExtended strand (participates in β ladder)trans-117.8146.2-177.758.60000112.2V99 T100V99-T106 CarbonylContact O-C 3.58Å; V99-T106 WeakPolarHBondContact O-CA 3.42Å; T100-T106 HydrophobicContact CG2-CG2 4.4Å
107I97.3Very high97.1Very high0 Ų048.2 Ų48.20%028%0.282CS..EExtended strand (participates in β ladder)trans-121.2130.8170.1-59.7168.8000107.3V59 E75 V99 L101V59-I107 HydrophobicContact CB-CD1 3.91Å; V59-I107 HydrophobicContact CG1-CD1 3.63Å; V59-I107 HydrophobicContact CG2-CD1 4.49Å; E75-I107 HydrophobicContact CB-CG1 4.45Å; E75-I107 HydrophobicContact CB-CG2 4.14Å; E75-I107 WeakPolarHBondContact O-CD1 3.27Å; E75-I107 WeakPolarHBondContact O-CG1 3.45Å; V99-I107 HydrophobicContact CB-CB 4.19Å; V99-I107 PolarHBondContact N-O 3.07Å; V99-I107 PolarHBondContact O-N 2.92Å; L101-I107 HydrophobicContact CD1-CD1 4.14Å
108H97.5Very high97.1Very high81 Ų8148.3 Ų48.338%0.37528%0.282SS..EExtended strand (participates in β ladder)trans-102.7121.1176.8-67.9-101000108.8E96E96-H108 IonicContact OE1-CE1 3.96Å; E96-H108 IonicContact OE1-CG 3.76Å; E96-H108 IonicContact OE1-ND1 3.67Å; E96-H108 PolarHBondContact OE1-ND1 3.2Å; E96-H108 IonicContact OE2-CG 3.52Å; E96-H108 IonicContact OE2-ND1 2.88Å
109F98.3Very high97Very high1 Ų148.9 Ų48.90%0.00429%0.287CS..EExtended strand (participates in β ladder)trans-127118.9-179.3-174.6-96.2000111.1T43 M44 C61 N62 V73 E96 F97 N111T43-F109 WeakPolarHBondContact O-CE1 3.46Å; M44-F109 HydrophobicContact CB-CD1 4.25Å; M44-F109 HydrophobicContact CB-CE1 4.3Å; M44-F109 HydrophobicContact CG-CD1 4.01Å; M44-F109 HydrophobicContact CG-CE1 4.42Å; C61-F109 HydrophobicContact CB-CD2 3.64Å; C61-F109 HydrophobicContact CB-CE2 4.09Å; C61-F109 HydrophobicContact CB-CG 4.28Å; N62-F109 WeakPolarHBondContact O-CZ 3.4Å; V73-F109 HydrophobicContact CB-CD2 4.28Å; V73-F109 HydrophobicContact CG2-CD2 4.05Å; V73-F109 HydrophobicContact CG2-CE2 4.13Å; E96-F109 CarbonylContact C-O 3.48Å; E96-F109 VanDerWaalsContact CA-O 3.31Å; E96-F109 WeakPolarHBondContact CA-O 3.49Å; E96-F109 WeakPolarHBondContact CB-O 3.49Å; F97-F109 HydrophobicContact CD2-CD1 4.14Å; F97-F109 PolarHBondContact N-O 3.42Å; F97-F109 PolarHBondContact O-N 2.88Å; F109-N111 PolarHBondContact O-N 2.82Å
110T98.3Very high96.9Very high86 Ų8649.5 Ų49.553%0.52829%0.291SS..EExtended strand (participates in β ladder)trans-57.7134.8-177.9-51.10000112.2R112T110-R112 HydrophobicContact CG2-CG 4.45Å; T110-R112 PolarHBondContact O-N 2.88Å
111N97.9Very high96.9Very high9 Ų947.4 Ų47.45%0.04828%0.278CS..  trans-74.774.3170.6-179.223.9000110.1P94 A95 F97 F109 M113 G114 A115 Y118P94-N111 PolarHBondContact O-ND2 3.46Å; P94-N111 VanDerWaalsContact O-ND2 3.09Å; A95-N111 WeakPolarHBondContact O-CB 3.49Å; A95-N111 PolarHBondContact O-N 3.13Å; F97-N111 HydrophobicContact CD2-CB 4.41Å; F97-N111 HydrophobicContact CE2-CB 4.05Å; F109-N111 PolarHBondContact O-N 2.82Å; N111-M113 VanDerWaalsContact C-N 3.31Å; N111-M113 PolarHBondContact O-N 3.05Å; N111-G114 PolarHBondContact O-N 2.97Å; N111-G114 PolarHBondContact OD1-N 2.94Å; N111-A115 PolarHBondContact ND2-O 3.15Å; N111-Y118 PolarHBondContact OD1-OH 2.6Å
112R97.9Very high96.8Very high77 Ų7747.9 Ų47.929%0.29128%0.282SS..THydrogen-bonded Turntrans-57.3-39.9-171.4-69.6168.1-178.8172.90.8113.6N62 S63 E71 T110 G114N62-R112 PolarHBondContact OD1-NH1 2.8Å; S63-R112 WeakPolarHBondContact OG-CD 3.47Å; S63-R112 PolarHBondContact OG-NH1 2.88Å; E71-R112 PolarHBondContact O-NH1 2.79Å; E71-R112 PolarHBondContact O-NH2 3Å; T110-R112 HydrophobicContact CG2-CG 4.45Å; T110-R112 PolarHBondContact O-N 2.88Å; R112-G114 VanDerWaalsContact C-N 3.31Å; R112-G114 PolarHBondContact O-N 3.43Å
113M96.5Very high96.9Very high55 Ų5545.5 Ų45.527%0.27126%0.264SS..THydrogen-bonded Turntrans-75.2-19.1178-65.9178.1-175.500113.2P37 D41 T43 E65 N111 A115 Y118P37-M113 HydrophobicContact CG-SD 4.33Å; D41-M113 HydrophobicContact CB-CE 3.78Å; T43-M113 VanDerWaalsContact CB-SD 3.59Å; E65-M113 HydrophobicContact CG-CE 3.6Å; N111-M113 VanDerWaalsContact C-N 3.31Å; N111-M113 PolarHBondContact O-N 3.05Å; M113-A115 PolarHBondContact O-N 2.83Å; M113-A115 VanDerWaalsContact O-N 3.15Å; M113-Y118 WeakPolarHBondContact CB-OH 3.46Å; M113-Y118 HydrophobicContact SD-CE1 4.19Å
114G96.7Very high97Very high50 Ų5045.6 Ų45.652%0.51526%0.261SS..  trans66.812.6174.300000115.8N111 R112N111-G114 PolarHBondContact O-N 2.97Å; N111-G114 PolarHBondContact OD1-N 2.94Å; R112-G114 VanDerWaalsContact C-N 3.31Å; R112-G114 PolarHBondContact O-N 3.43Å
115A96.9Very high97Very high38 Ų3845.6 Ų45.631%0.31426%0.261SS..  trans-72156174.500000110.4F92 N111 M113 Y118F92-A115 VanDerWaalsContact CZ-O 3.28Å; F92-A115 WeakPolarHBondContact CZ-O 3.37Å; N111-A115 PolarHBondContact ND2-O 3.15Å; M113-A115 PolarHBondContact O-N 2.83Å; M113-A115 VanDerWaalsContact O-N 3.15Å; A115-Y118 HydrophobicContact CB-CE1 3.77Å; A115-Y118 HydrophobicContact CB-CE2 4.37Å; A115-Y118 PolarHBondContact N-OH 2.99Å
116E97.3Very high97.1Very high143 Ų14346.8 Ų46.867%0.66826%0.263SS*.SBendtrans-97.7-1.4177.4-62.1-175.8162.800113.1K13 V14K13-E116 VanDerWaalsContact CA-O 3.28Å; K13-E116 WeakPolarHBondContact CA-O 3.26Å; V14-E116 HydrophobicContact CG2-CB 4.03Å; V14-E116 HydrophobicContact CG2-CG 4.3Å; V14-E116 PolarHBondContact N-O 3.28Å
117K97.4Very high97.1Very high105 Ų10545 Ų4546%0.45725%0.254SS..EExtended strand (participates in β ladder)trans-152.7135.7-179.2-174.7-168.877.31740111.1F12 K13F12-K117 VanDerWaalsContact O-CA 3.3Å; F12-K117 WeakPolarHBondContact O-CA 3.23Å; K13-K117 HydrophobicContact CG-CB 4.05Å; K13-K117 HydrophobicContact CG-CD 4.32Å; K13-K117 HydrophobicContact CG-CG 3.77Å
118Y97.6Very high97.1Very high1 Ų153.9 Ų53.90%0.00429%0.288CS..EExtended strand (participates in β ladder)trans-121.9151.4170.9-63.2-70.9000111.3F12 I35 P37 T43 F92 F97 N111 M113 A115F12-Y118 PolarHBondContact N-O 2.9Å; F12-Y118 PolarHBondContact O-N 2.78Å; I35-Y118 HydrophobicContact CG2-CD2 4.37Å; I35-Y118 HydrophobicContact CG2-CG 4.14Å; P37-Y118 HydrophobicContact CB-CD1 4.4Å; T43-Y118 HydrophobicContact CG2-CD1 3.78Å; T43-Y118 HydrophobicContact CG2-CD2 3.8Å; T43-Y118 HydrophobicContact CG2-CE1 3.63Å; T43-Y118 HydrophobicContact CG2-CE2 3.67Å; T43-Y118 HydrophobicContact CG2-CG 3.85Å; T43-Y118 VanDerWaalsContact OG1-CZ 3.28Å; T43-Y118 PolarHBondContact OG1-OH 3.48Å; F92-Y118 AromaticContact CE1-CD2 3.75Å; F92-Y118 HydrophobicContact CE1-CD2 3.75Å; F92-Y118 AromaticContact CE1-CE2 3.99Å; F92-Y118 HydrophobicContact CE1-CE2 3.99Å; F92-Y118 HydrophobicContact CE2-CD2 4.49Å; F92-Y118 HydrophobicContact CE2-CE2 4Å; F92-Y118 AromaticContact CZ-CD2 3.67Å; F92-Y118 HydrophobicContact CZ-CD2 3.67Å; F92-Y118 AromaticContact CZ-CE2 3.4Å; F92-Y118 HydrophobicContact CZ-CE2 3.4Å; F97-Y118 HydrophobicContact CE1-CD2 4.34Å; F97-Y118 HydrophobicContact CE1-CE2 4.3Å; F97-Y118 AromaticContact CZ-CD2 3.96Å; F97-Y118 HydrophobicContact CZ-CD2 3.96Å; F97-Y118 AromaticContact CZ-CE2 3.57Å; F97-Y118 HydrophobicContact CZ-CE2 3.57Å; N111-Y118 PolarHBondContact OD1-OH 2.6Å; M113-Y118 WeakPolarHBondContact CB-OH 3.46Å; M113-Y118 HydrophobicContact SD-CE1 4.19Å; A115-Y118 HydrophobicContact CB-CE1 3.77Å; A115-Y118 HydrophobicContact CB-CE2 4.37Å; A115-Y118 PolarHBondContact N-OH 2.99Å
119S95.7Very high97.1Very high30 Ų3051.5 Ų51.521%0.2128%0.278CS..  trans-125.2-2.1-164.1-44.10000114.5D9 M10 G36D9-S119 PolarHBondContact N-O 3.12Å; M10-S119 WeakPolarHBondContact CG-O 3.43Å; M10-S119 PolarHBondContact N-O 3.05Å; M10-S119 WeakPolarHBondContact O-CA 3.4Å; G36-S119 PolarHBondContact O-N 3.28Å; G36-S119 VanDerWaalsContact O-N 3.1Å
120V96.8Very high97Very high14 Ų1458.8 Ų58.89%0.08531%0.305CS..EExtended strand (participates in β ladder)trans-131.5134.1177.8177.60000110.2I6 I7 I35 G36I6-V120 HydrophobicContact CG2-CG1 4.08Å; I7-V120 WeakPolarHBondContact O-CA 3.38Å; I35-V120 WeakPolarHBondContact CA-O 3.39Å; G36-V120 PolarHBondContact N-O 2.88Å; G36-V120 PolarHBondContact O-N 2.79Å
121I97Very high96.9Very high1 Ų157.4 Ų57.41%0.00530%0.299CS..EExtended strand (participates in β ladder)trans-118.2133.3159.1-71.9164.2000108.2I6 I7 M10 L18 V33 N34 I35 F123 V132I6-I121 WeakPolarHBondContact CA-O 3.46Å; I7-I121 PolarHBondContact N-O 3.45Å; I7-I121 PolarHBondContact O-N 2.8Å; M10-I121 HydrophobicContact CE-CD1 3.15Å; M10-I121 HydrophobicContact CE-CG1 3.54Å; M10-I121 HydrophobicContact SD-CB 3.71Å; M10-I121 HydrophobicContact SD-CD1 3.34Å; M10-I121 WeakPolarHBondContact SD-CD1 3.14Å; M10-I121 HydrophobicContact SD-CG1 3.27Å; M10-I121 WeakPolarHBondContact SD-CG1 3.18Å; M10-I121 PolarHBondContact SD-N 3.34Å; M10-I121 VanDerWaalsContact SD-N 3.43Å; L18-I121 HydrophobicContact CD1-CD1 3.73Å; L18-I121 HydrophobicContact CD2-CD1 3.44Å; L18-I121 VanDerWaalsContact CD2-CD1 3.44Å; L18-I121 HydrophobicContact CD2-CG1 4.31Å; L18-I121 HydrophobicContact CG-CD1 4.25Å; V33-I121 HydrophobicContact CG1-CG2 4.43Å; N34-I121 CarbonylContact O-C 3.55Å; N34-I121 WeakPolarHBondContact O-CA 3.5Å; I35-I121 HydrophobicContact CG1-CG1 4.15Å; I121-F123 HydrophobicContact CG2-CD2 4Å; I121-F123 HydrophobicContact CG2-CE1 4.14Å; I121-F123 HydrophobicContact CG2-CE2 3.35Å; I121-F123 HydrophobicContact CG2-CZ 3.44Å; I121-F123 VanDerWaalsContact CG2-CZ 3.44Å; I121-V132 HydrophobicContact CD1-CG1 4.34Å
122S96.8Very high96.9Very high17 Ų1759.2 Ų59.212%0.11931%0.31CS..EExtended strand (participates in β ladder)trans-122.8151.5166.576.40000112M5 N34M5-S122 CarbonylContact O-C 3.59Å; M5-S122 WeakPolarHBondContact O-CA 3.1Å; N34-S122 WeakPolarHBondContact CB-OG 3.4Å; N34-S122 PolarHBondContact N-O 2.97Å; N34-S122 PolarHBondContact ND2-OG 2.83Å; N34-S122 PolarHBondContact O-N 2.76Å
123F97.3Very high96.9Very high10 Ų1059.9 Ų59.94%0.04432%0.317CS..EExtended strand (participates in β ladder)trans-123.6125.7177.8-59.2-86.7000109G4 M5 I7 I20 A32 V33 I121 I129 V132G4-F123 CarbonylContact C-O 3.55Å; G4-F123 WeakPolarHBondContact CA-O 3.33Å; M5-F123 HydrophobicContact CB-CB 4.32Å; M5-F123 HydrophobicContact CB-CD2 4.13Å; M5-F123 HydrophobicContact CE-CD2 3.28Å; M5-F123 HydrophobicContact CE-CE2 3.29Å; M5-F123 HydrophobicContact CE-CG 4.16Å; M5-F123 HydrophobicContact CE-CZ 4.19Å; M5-F123 HydrophobicContact CG-CD2 4.38Å; M5-F123 PolarHBondContact N-O 2.81Å; M5-F123 VanDerWaalsContact N-O 3.16Å; M5-F123 PolarHBondContact O-N 3.22Å; I7-F123 HydrophobicContact CD1-CE2 4.05Å; I20-F123 HydrophobicContact CD1-CE1 3.97Å; I20-F123 HydrophobicContact CD1-CZ 4.25Å; I20-F123 HydrophobicContact CG1-CE1 4.18Å; I20-F123 HydrophobicContact CG1-CZ 4.21Å; I20-F123 HydrophobicContact CG2-CE1 3.78Å; I20-F123 HydrophobicContact CG2-CZ 4.32Å; A32-F123 WeakPolarHBondContact O-CA 3.33Å; V33-F123 HydrophobicContact CB-CD1 4.49Å; V33-F123 HydrophobicContact CB-CE1 4.47Å; V33-F123 HydrophobicContact CG1-CD1 4.38Å; V33-F123 HydrophobicContact CG1-CE1 3.98Å; V33-F123 HydrophobicContact CG2-CD1 3.94Å; V33-F123 HydrophobicContact CG2-CE1 3.94Å; I121-F123 HydrophobicContact CG2-CD2 4Å; I121-F123 HydrophobicContact CG2-CE1 4.14Å; I121-F123 HydrophobicContact CG2-CE2 3.35Å; I121-F123 HydrophobicContact CG2-CZ 3.44Å; I121-F123 VanDerWaalsContact CG2-CZ 3.44Å; F123-I129 HydrophobicContact CB-CD1 4.44Å; F123-I129 HydrophobicContact CB-CG1 3.99Å; F123-I129 HydrophobicContact CD1-CD1 3.43Å; F123-I129 VanDerWaalsContact CD1-CD1 3.43Å; F123-I129 HydrophobicContact CD1-CG1 3.53Å; F123-I129 HydrophobicContact CD2-CG1 4.11Å; F123-I129 HydrophobicContact CE1-CD1 3.78Å; F123-I129 HydrophobicContact CE1-CG1 3.94Å; F123-I129 HydrophobicContact CE1-CG2 4.41Å; F123-I129 HydrophobicContact CE2-CG1 4.46Å; F123-I129 HydrophobicContact CG-CD1 4.03Å; F123-I129 HydrophobicContact CG-CG1 3.6Å; F123-I129 HydrophobicContact CZ-CG1 4.37Å; F123-I129 HydrophobicContact CZ-CG2 4.28Å; F123-V132 HydrophobicContact CE2-CG2 3.93Å; F123-V132 HydrophobicContact CZ-CG2 3.61Å
124E96.6Very high96.9Very high101 Ų10160 Ų6047%0.47232%0.318SS..EExtended strand (participates in β ladder)trans-126.8163.6-175.4-64.2178.6-164.100111.5F31 A32 N34F31-E124 CarbonylContact C-O 3.55Å; F31-E124 WeakPolarHBondContact CA-O 3.41Å; F31-E124 WeakPolarHBondContact CB-O 3.48Å; A32-E124 HydrophobicContact CB-CB 4.33Å; A32-E124 PolarHBondContact N-O 2.72Å; A32-E124 PolarHBondContact O-N 3.49Å; N34-E124 PolarHBondContact ND2-OE1 3.18Å; N34-E124 VanDerWaalsContact ND2-OE1 3.16Å
125G95.6Very high96.7Very high47 Ų4765.2 Ų65.249%0.48533%0.326SS..EExtended strand (participates in β ladder)trans72.6-144.8178.100000114A127G125-A127 PolarHBondContact O-N 3.13Å
126E97.1Very high96.7Very high55 Ų5566.6 Ų66.626%0.25733%0.327SS..SBendtrans-108.951.7-156.1-67.2170.8146.300112.9K25 A28 T29 N30K25-E126 HydrophobicContact CB-CB 4.4Å; K25-E126 WeakPolarHBondContact CB-O 3.29Å; K25-E126 HydrophobicContact CD-CB 4.03Å; K25-E126 HydrophobicContact CD-CG 4.45Å; K25-E126 HydrophobicContact CG-CB 4.48Å; K25-E126 WeakPolarHBondContact CG-O 3.49Å; K25-E126 PolarHBondContact N-O 3.24Å; A28-E126 WeakPolarHBondContact CA-OE2 3.38Å; A28-E126 HydrophobicContact CB-CB 3.59Å; A28-E126 WeakPolarHBondContact CB-O 3.43Å; T29-E126 PolarHBondContact N-OE2 2.81Å; T29-E126 PolarHBondContact OG1-OE2 3.41Å; N30-E126 PolarHBondContact O-N 2.93Å
127A97.2Very high96.7Very high23 Ų2362.5 Ų62.519%0.1931%0.309CS..EExtended strand (participates in β ladder)trans-127.2150.8171.100000111.9V23 F31 F86 G125V23-A127 CarbonylContact O-C 3.56Å; V23-A127 WeakPolarHBondContact O-CA 3.28Å; F31-A127 HydrophobicContact CB-CB 3.71Å; F31-A127 HydrophobicContact CD1-CB 4.08Å; F31-A127 HydrophobicContact CD2-CB 3.95Å; F31-A127 HydrophobicContact CG-CB 3.65Å; F86-A127 HydrophobicContact CE1-CB 3.88Å; F86-A127 HydrophobicContact CZ-CB 4.06Å; G125-A127 PolarHBondContact O-N 3.13Å
128R96.4Very high96.6Very high187 Ų18760.2 Ų60.271%0.70630%0.301SS*.EExtended strand (participates in β ladder)trans-104.1114.8167.7177.7-179.7172.5169.6-1.1108.8G22 V23G22-R128 CarbonylContact C-O 3.59Å; G22-R128 WeakPolarHBondContact CA-O 3.41Å; V23-R128 PolarHBondContact N-O 2.99Å; V23-R128 PolarHBondContact O-N 3.43Å
129I97Very high96.6Very high31 Ų3163.6 Ų63.616%0.15932%0.318CS..EExtended strand (participates in β ladder)trans-77.3133.5175.4-50.7-54.4000109.9M5 I20 F86 F123 V132M5-I129 HydrophobicContact CE-CB 3.6Å; M5-I129 HydrophobicContact CE-CG1 3.87Å; M5-I129 HydrophobicContact CE-CG2 3.62Å; I20-I129 HydrophobicContact CG2-CD1 4.25Å; I20-I129 HydrophobicContact CG2-CG2 4.41Å; F86-I129 HydrophobicContact CZ-CD1 4.17Å; F123-I129 HydrophobicContact CB-CD1 4.44Å; F123-I129 HydrophobicContact CB-CG1 3.99Å; F123-I129 HydrophobicContact CD1-CD1 3.43Å; F123-I129 VanDerWaalsContact CD1-CD1 3.43Å; F123-I129 HydrophobicContact CD1-CG1 3.53Å; F123-I129 HydrophobicContact CD2-CG1 4.11Å; F123-I129 HydrophobicContact CE1-CD1 3.78Å; F123-I129 HydrophobicContact CE1-CG1 3.94Å; F123-I129 HydrophobicContact CE1-CG2 4.41Å; F123-I129 HydrophobicContact CE2-CG1 4.46Å; F123-I129 HydrophobicContact CG-CD1 4.03Å; F123-I129 HydrophobicContact CG-CG1 3.6Å; F123-I129 HydrophobicContact CZ-CG1 4.37Å; F123-I129 HydrophobicContact CZ-CG2 4.28Å; I129-V132 HydrophobicContact CG2-CG2 3.67Å
130R96.9Very high96.7Very high155 Ų15565.8 Ų65.859%0.58533%0.325SS*.EExtended strand (participates in β ladder)trans-103.2-43.6179-70.8-174.6169.5-175.2-2.6111.8V21 V23 E85V21-R130 WeakPolarHBondContact O-CA 3.36Å; V21-R130 PolarHBondContact O-N 3.09Å; V23-R130 VanDerWaalsContact CG2-CZ 3.49Å; E85-R130 IonicContact OE2-CZ 2.6Å; E85-R130 IonicContact OE2-NE 2.68Å; E85-R130 IonicContact OE2-NH1 3.6Å; E85-R130 PolarHBondContact OE2-NH1 3.47Å
131S96.8Very high96.6Very high56 Ų5669.2 Ų69.239%0.39234%0.341SS..EExtended strand (participates in β ladder)trans-147.7149178.566.20000111.9I20 V21I20-S131 WeakPolarHBondContact CA-O 3.3Å; V21-S131 WeakPolarHBondContact CB-OG 3.36Å; V21-S131 PolarHBondContact N-O 3.04Å; V21-S131 PolarHBondContact O-N 3.03Å; V21-S131 VanDerWaalsContact O-N 3.11Å
132V97.4Very high96.6Very high48 Ų4874.1 Ų74.129%0.29137%0.365SS..EExtended strand (participates in β ladder)trans-134.4120.7171.2-174.10000106.3M5 I7 L18 T19 I20 I121 F123 I129M5-V132 HydrophobicContact CE-CG2 4.26Å; I7-V132 HydrophobicContact CD1-CB 4.11Å; I7-V132 HydrophobicContact CD1-CG1 4.11Å; I7-V132 HydrophobicContact CD1-CG2 3.95Å; L18-V132 HydrophobicContact CD1-CG1 3.58Å; T19-V132 WeakPolarHBondContact O-CA 3.48Å; I20-V132 HydrophobicContact CG1-CG1 4.42Å; I121-V132 HydrophobicContact CD1-CG1 4.34Å; F123-V132 HydrophobicContact CE2-CG2 3.93Å; F123-V132 HydrophobicContact CZ-CG2 3.61Å; I129-V132 HydrophobicContact CG2-CG2 3.67Å
133E97.4Very high96.6Very high91 Ų9178.5 Ų78.543%0.42538%0.384SS..EExtended strand (participates in β ladder)trans-131.7130.8-176.8-170.9179.6-162.800109.6L18 T19 K135L18-E133 CarbonylContact C-O 3.56Å; L18-E133 WeakPolarHBondContact CA-O 3.46Å; T19-E133 PolarHBondContact N-O 3.06Å; T19-E133 PolarHBondContact O-N 2.95Å; E133-K135 HydrophobicContact CG-CG 4.41Å; E133-K135 WeakPolarHBondContact OE1-CE 3.47Å; E133-K135 IonicContact OE1-NZ 3.05Å; E133-K135 PolarHBondContact OE1-NZ 3.27Å; E133-K135 VanDerWaalsContact OE2-CE 3.26Å; E133-K135 WeakPolarHBondContact OE2-CE 3.27Å; E133-K135 IonicContact OE2-NZ 3.12Å; E133-K135 PolarHBondContact OE2-NZ 2.72Å; E133-K135 VanDerWaalsContact OE2-NZ 3.12Å
134I96.9Very high96.5Very high57 Ų5784.2 Ų84.229%0.29241%0.412SS..EExtended strand (participates in β ladder)trans-110.9130.2173.2-58.2168.6000107.5M10 F12 Q16 T17 L18M10-I134 HydrophobicContact CB-CD1 4.46Å; M10-I134 HydrophobicContact CE-CD1 3.55Å; F12-I134 HydrophobicContact CB-CD1 4.25Å; F12-I134 HydrophobicContact CD2-CG2 4.04Å; Q16-I134 HydrophobicContact CB-CG2 4.2Å; T17-I134 CarbonylContact O-C 3.57Å; T17-I134 WeakPolarHBondContact O-CA 3.27Å; L18-I134 HydrophobicContact CD1-CG1 3.86Å
135K93.2Very high96.5Very high159 Ų15982.6 Ų82.669%0.69141%0.407SS*.  trans-119.40172.6-64.5-175.2-175.8171.80109.2Q16 T17 E133Q16-K135 CarbonylContact C-O 3.47Å; Q16-K135 WeakPolarHBondContact CA-O 3.47Å; Q16-K135 WeakPolarHBondContact CB-O 3.39Å; Q16-K135 PolarHBondContact NE2-OXT 2.69Å; T17-K135 PolarHBondContact N-O 2.69Å; T17-K135 PolarHBondContact O-N 3.3Å; E133-K135 HydrophobicContact CG-CG 4.41Å; E133-K135 WeakPolarHBondContact OE1-CE 3.47Å; E133-K135 IonicContact OE1-NZ 3.05Å; E133-K135 PolarHBondContact OE1-NZ 3.27Å; E133-K135 VanDerWaalsContact OE2-CE 3.26Å; E133-K135 WeakPolarHBondContact OE2-CE 3.27Å; E133-K135 IonicContact OE2-NZ 3.12Å; E133-K135 PolarHBondContact OE2-NZ 2.72Å; E133-K135 VanDerWaalsContact OE2-NZ 3.12Å

Retrieved 135 of 135 residues in 125.2 ms (Link to these results)

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