X5J570_MOUSE Loading...

IgA heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J570, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 106 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
1G51.4Low75.8Confident95 Ų9580.8 Ų80.898%0.97953%0.529SS*.  0140.7000000108.4L104G1-L104 WeakPolarHBondContact CA-O 3.31Å
2G60Low77.5Confident30 Ų3075.3 Ų75.331%0.30949%0.491SS..BIsolated β-bridgetrans-89.5117.2173.600000109L104G2-L104 PolarHBondContact N-O 3.47Å
3L64.3Low79Confident153 Ų15376.1 Ų76.180%0.80150%0.499SS*.  trans-82.6121.5172.1-167.2145.1000107.6
4V69.4Low80.2Confident21 Ų2171.9 Ų71.913%0.12747%0.472CS..  trans-121132.7-174.8-174.30000109.1L10 V78 T106V4-L10 HydrophobicContact CG1-CB 4.39Å; V4-L10 HydrophobicContact CG2-CB 3.91Å; V4-L10 HydrophobicContact CG2-CD1 3.76Å; V4-L10 HydrophobicContact CG2-CD2 3.55Å; V4-L10 HydrophobicContact CG2-CG 3.91Å; V4-V78 HydrophobicContact CG1-CB 4.23Å; V4-V78 HydrophobicContact CG1-CG1 4.48Å; V4-V78 HydrophobicContact CG1-CG2 4.24Å; V4-T106 PolarHBondContact N-O 3.27Å
5Q75.3Confident81.3Confident160 Ų16072.5 Ų72.575%0.74849%0.485SS*.  trans-64.2137.3173.6-70.9-170.6-11.100110.1G7 G8Q5-G7 PolarHBondContact O-N 2.99Å; Q5-G8 PolarHBondContact O-N 3.07Å
6P75.6Confident82Confident121 Ų12169 Ų6979%0.78646%0.463SS*.THydrogen-bonded Turntrans-51.5133.8174.1-26.734.3000111.5G8P6-G8 VanDerWaalsContact C-N 3.28Å; P6-G8 PolarHBondContact O-N 3.31Å
7G77.2Confident82.6Confident54 Ų5471.1 Ų71.156%0.55748%0.479SS*.THydrogen-bonded Turntrans84.5-8.8-176.700000115Q5 V78Q5-G7 PolarHBondContact O-N 2.99Å; G7-V78 PolarHBondContact N-O 2.96Å
8G85.4Confident83.1Confident25 Ų2572.1 Ų72.126%0.25850%0.503SS..  trans-71.617517400000113.8Q5 P6 K77 V78Q5-G8 PolarHBondContact O-N 3.07Å; P6-G8 VanDerWaalsContact C-N 3.28Å; P6-G8 PolarHBondContact O-N 3.31Å; G8-K77 WeakPolarHBondContact O-CA 3.5Å; G8-K77 PolarHBondContact O-N 3.01Å; G8-K77 VanDerWaalsContact O-N 3.12Å; G8-V78 PolarHBondContact O-N 2.84Å
9S88.8Confident83.4Confident83 Ų8370.7 Ų70.758%0.5849%0.487SS*.  trans-110.7144.1171.2-62.50000109.8M75S9-M75 CarbonylContact C-O 3.59Å; S9-M75 VanDerWaalsContact CA-O 3.24Å; S9-M75 WeakPolarHBondContact CA-O 3.32Å; S9-M75 WeakPolarHBondContact CB-O 3.5Å
10L91.9Very high83.8Confident33 Ų3371.1 Ų71.117%0.17348%0.484CS..EExtended strand (participates in β ladder)trans-131.8141.7178.4177.963.9000109.6V4 L12 Q74 M75 V78 V105V4-L10 HydrophobicContact CG1-CB 4.39Å; V4-L10 HydrophobicContact CG2-CB 3.91Å; V4-L10 HydrophobicContact CG2-CD1 3.76Å; V4-L10 HydrophobicContact CG2-CD2 3.55Å; V4-L10 HydrophobicContact CG2-CG 3.91Å; L10-L12 HydrophobicContact CD2-CD2 3.71Å; L10-L12 HydrophobicContact CD2-CG 4.38Å; L10-L12 HydrophobicContact CG-CD2 4.08Å; L10-Q74 WeakPolarHBondContact O-CA 3.29Å; L10-M75 HydrophobicContact CB-CE 3.63Å; L10-M75 HydrophobicContact CD2-CE 3.22Å; L10-M75 HydrophobicContact CG-CE 3.72Å; L10-M75 PolarHBondContact N-O 3.49Å; L10-M75 PolarHBondContact O-N 2.82Å; L10-V78 HydrophobicContact CB-CG2 4.22Å; L10-V105 HydrophobicContact CD2-CB 4.45Å; L10-V105 HydrophobicContact CD2-CG1 3.79Å; L10-V105 HydrophobicContact CD2-CG2 3.79Å
11K94.6Very high84.3Confident114 Ų11467.7 Ų67.750%0.49646%0.461SS..EExtended strand (participates in β ladder)trans-119.5112.8171.8-174.1173.8-179.8174.10109.3Y72 L73K11-Y72 HydrophobicContact CD-CD1 4.46Å; K11-Y72 VanDerWaalsContact CE-CD1 3.45Å; K11-Y72 VanDerWaalsContact CE-CG 3.48Å; K11-Y72 HydrophobicContact CG-CD1 4.45Å; K11-L73 CarbonylContact C-O 3.41Å; K11-L73 WeakPolarHBondContact CA-O 3.47Å
12L95.9Very high86.3Confident15 Ų1565.3 Ų65.38%0.07943%0.429CS..EExtended strand (participates in β ladder)trans-83149.2171.2-57.6-177.5000109.9L10 W28 Y72 L73 M75 Y86 T103 V105L10-L12 HydrophobicContact CD2-CD2 3.71Å; L10-L12 HydrophobicContact CD2-CG 4.38Å; L10-L12 HydrophobicContact CG-CD2 4.08Å; L12-W28 HydrophobicContact CB-CH2 3.85Å; L12-W28 HydrophobicContact CB-CZ2 4.24Å; L12-W28 HydrophobicContact CB-CZ3 4.45Å; L12-W28 HydrophobicContact CD1-CH2 4.46Å; L12-W28 HydrophobicContact CD1-CZ3 4.25Å; L12-Y72 WeakPolarHBondContact O-CA 3.32Å; L12-L73 HydrophobicContact CB-CB 4.23Å; L12-L73 HydrophobicContact CD1-CD2 4.33Å; L12-L73 PolarHBondContact N-O 2.92Å; L12-L73 PolarHBondContact O-N 2.8Å; L12-M75 HydrophobicContact CG-CE 4.49Å; L12-Y86 HydrophobicContact CD1-CD1 4.03Å; L12-Y86 HydrophobicContact CD1-CD2 4.2Å; L12-Y86 HydrophobicContact CD1-CG 3.67Å; L12-T103 HydrophobicContact CD1-CG2 4.4Å; L12-T103 HydrophobicContact CD2-CG2 3.76Å; L12-V105 HydrophobicContact CD1-CG2 4.05Å; L12-V105 HydrophobicContact CD2-CG2 3.97Å
13S96.8Very high87.9Confident85 Ų8572.6 Ų72.659%0.59445%0.447SS*.EExtended strand (participates in β ladder)trans-126.8146.9172.1580000110.4L71S13-L71 CarbonylContact C-O 3.6Å; S13-L71 WeakPolarHBondContact CA-O 3.34Å
14C96.5Very high89.2Confident18 Ų1867.9 Ų67.912%0.12242%0.42CS..EExtended strand (participates in β ladder)trans-135.5108.3172.3164.30000108.8W28 T70 L71 C88C14-W28 HydrophobicContact CB-CH2 3.95Å; C14-W28 HydrophobicContact CB-CZ2 4Å; C14-T70 CarbonylContact O-C 3.51Å; C14-T70 WeakPolarHBondContact O-CA 3.31Å; C14-L71 HydrophobicContact CB-CB 4.38Å; C14-L71 PolarHBondContact N-O 3.03Å; C14-L71 PolarHBondContact O-N 3.22Å; C14-C88 HydrophobicContact CB-CB 3.43Å; C14-C88 VanDerWaalsContact CB-CB 3.43Å; C14-C88 WeakPolarHBondContact CB-SG 3.43Å; C14-C88 WeakPolarHBondContact SG-CB 3.31Å; C14-C88 CovalentContact SG-SG 2.01Å; C14-C88 PolarHBondContact SG-SG 3.25Å
15A95.9Very high90.5Very high81 Ų8170.8 Ų70.867%0.66943%0.428SS*.EExtended strand (participates in β ladder)trans-81.8124.717400000109.6
16A93.4Very high91.4Very high16 Ų1663.4 Ų63.413%0.13239%0.394CS..  trans-91.1145.5176.200000111F19 F21 N69A16-F19 HydrophobicContact CB-CE1 3.88Å; A16-F19 HydrophobicContact CB-CE2 4.36Å; A16-F19 HydrophobicContact CB-CZ 3.6Å; A16-F21 HydrophobicContact CB-CB 4.32Å; A16-F21 HydrophobicContact CB-CD2 3.45Å; A16-F21 VanDerWaalsContact CB-CD2 3.45Å; A16-F21 HydrophobicContact CB-CE2 4.11Å; A16-F21 HydrophobicContact CB-CG 4.23Å; A16-N69 WeakPolarHBondContact CB-O 3.47Å; A16-N69 PolarHBondContact N-O 2.81Å
17S92.1Very high92.4Very high105 Ų10557.6 Ų57.673%0.73436%0.356SS*.  trans-144.7158.6174.260.20000110.1F19S17-F19 VanDerWaalsContact C-N 3.35Å; S17-F19 VanDerWaalsContact O-CD1 3.32Å; S17-F19 WeakPolarHBondContact O-CD1 3.13Å; S17-F19 PolarHBondContact O-N 2.9Å
18G90.5Very high93.4Very high89 Ų8955.3 Ų55.392%0.91833%0.331SS*.SBendtrans81.44.6176.800000115.9
19F89.2Confident93.9Very high45 Ų4554.3 Ų54.320%0.19732%0.319CS..SBendtrans-154.9163.9172.863.6-84.2000111.6A16 S17 F21 Y24 M26 R90A16-F19 HydrophobicContact CB-CE1 3.88Å; A16-F19 HydrophobicContact CB-CE2 4.36Å; A16-F19 HydrophobicContact CB-CZ 3.6Å; S17-F19 VanDerWaalsContact C-N 3.35Å; S17-F19 VanDerWaalsContact O-CD1 3.32Å; S17-F19 WeakPolarHBondContact O-CD1 3.13Å; S17-F19 PolarHBondContact O-N 2.9Å; F19-F21 HydrophobicContact CE2-CB 4.27Å; F19-F21 HydrophobicContact CE2-CD2 4.27Å; F19-F21 HydrophobicContact CZ-CD2 4.42Å; F19-F21 PolarHBondContact O-N 2.95Å; F19-Y24 HydrophobicContact CB-CE2 4.43Å; F19-Y24 AromaticContact CD2-CD2 3.63Å; F19-Y24 HydrophobicContact CD2-CD2 3.63Å; F19-Y24 AromaticContact CD2-CE2 3.98Å; F19-Y24 HydrophobicContact CD2-CE2 3.98Å; F19-Y24 HydrophobicContact CE2-CD2 4.14Å; F19-M26 HydrophobicContact CE2-SD 4.06Å; F19-M26 HydrophobicContact CZ-CE 4.22Å; F19-M26 HydrophobicContact CZ-SD 4.11Å; F19-R90 HydrophobicContact CE2-CB 4.43Å; F19-R90 HydrophobicContact CE2-CG 3.94Å; F19-R90 HydrophobicContact CZ-CB 4.17Å; F19-R90 HydrophobicContact CZ-CG 4.19Å
20D92.1Very high94.3Very high78 Ų7851.5 Ų51.542%0.41730%0.296SS..  trans-74.989.4173.6-176.3-6.7000110.4S22 R23 Y24D20-S22 PolarHBondContact O-N 3.14Å; D20-S22 VanDerWaalsContact O-N 3.12Å; D20-S22 WeakPolarHBondContact OD1-CB 3.22Å; D20-S22 PolarHBondContact OD1-N 3.46Å; D20-S22 PolarHBondContact OD1-OG 2.86Å; D20-R23 HydrophobicContact CB-CG 4.34Å; D20-R23 PolarHBondContact O-N 2.79Å; D20-R23 VanDerWaalsContact O-N 3.09Å; D20-R23 WeakPolarHBondContact OD2-CD 3.29Å; D20-R23 WeakPolarHBondContact OD2-CG 3.15Å; D20-Y24 WeakPolarHBondContact O-CD2 2.99Å; D20-Y24 WeakPolarHBondContact O-CE2 3.34Å
21F93.6Very high94.5Very high0 Ų053.2 Ų53.20%030%0.303CS..G310 helixtrans-50.5-36.9-178.4177.7-98.7000112.8A16 F19 R23 Y24 M26 R64 N66 N69 L71A16-F21 HydrophobicContact CB-CB 4.32Å; A16-F21 HydrophobicContact CB-CD2 3.45Å; A16-F21 VanDerWaalsContact CB-CD2 3.45Å; A16-F21 HydrophobicContact CB-CE2 4.11Å; A16-F21 HydrophobicContact CB-CG 4.23Å; F19-F21 HydrophobicContact CE2-CB 4.27Å; F19-F21 HydrophobicContact CE2-CD2 4.27Å; F19-F21 HydrophobicContact CZ-CD2 4.42Å; F19-F21 PolarHBondContact O-N 2.95Å; F21-R23 PolarHBondContact O-N 2.7Å; F21-R23 VanDerWaalsContact O-N 3.13Å; F21-Y24 PolarHBondContact O-N 3.34Å; F21-M26 HydrophobicContact CD2-CE 4.27Å; F21-M26 HydrophobicContact CD2-CG 4.03Å; F21-M26 HydrophobicContact CD2-SD 3.99Å; F21-M26 HydrophobicContact CE2-CB 4.49Å; F21-M26 HydrophobicContact CE2-CE 3.95Å; F21-M26 HydrophobicContact CE2-CG 3.53Å; F21-M26 HydrophobicContact CE2-SD 3.94Å; F21-M26 HydrophobicContact CZ-CG 4.04Å; F21-R64 VanDerWaalsContact CD1-NH2 3.3Å; F21-R64 HydrophobicContact CE1-CB 4.12Å; F21-R64 VanDerWaalsContact CE1-NH2 3.28Å; F21-R64 HydrophobicContact CZ-CB 4.09Å; F21-R64 PolarHBondContact O-NH2 3.46Å; F21-N66 WeakPolarHBondContact CD1-OD1 3.32Å; F21-N66 WeakPolarHBondContact CE1-OD1 3.32Å; F21-N69 HydrophobicContact CB-CB 3.97Å; F21-N69 WeakPolarHBondContact CB-OD1 3.5Å; F21-N69 HydrophobicContact CD1-CB 4.48Å; F21-N69 HydrophobicContact CG-CB 4.22Å; F21-L71 HydrophobicContact CE2-CB 4.24Å; F21-L71 HydrophobicContact CZ-CB 4.14Å
22S93.8Very high94.5Very high46 Ų4648.4 Ų48.432%0.32229%0.285SS..G310 helixtrans-64.4-18.7-176.177.80000113.7D20 P45D20-S22 PolarHBondContact O-N 3.14Å; D20-S22 VanDerWaalsContact O-N 3.12Å; D20-S22 WeakPolarHBondContact OD1-CB 3.22Å; D20-S22 PolarHBondContact OD1-N 3.46Å; D20-S22 PolarHBondContact OD1-OG 2.86Å; S22-P45 VanDerWaalsContact O-CB 3.23Å; S22-P45 WeakPolarHBondContact O-CB 3.49Å
23R92.8Very high94.4Very high182 Ų18252.6 Ų52.669%0.68731%0.313SS*.G310 helixtrans-96.3-6.9-175.8-64.5-173.875.1178.26.8114.8D20 F21D20-R23 HydrophobicContact CB-CG 4.34Å; D20-R23 PolarHBondContact O-N 2.79Å; D20-R23 VanDerWaalsContact O-N 3.09Å; D20-R23 WeakPolarHBondContact OD2-CD 3.29Å; D20-R23 WeakPolarHBondContact OD2-CG 3.15Å; F21-R23 PolarHBondContact O-N 2.7Å; F21-R23 VanDerWaalsContact O-N 3.13Å
24Y93.1Very high94.2Very high55 Ų5553.1 Ų53.122%0.21633%0.332CS..SBendtrans-117.1151.4-174-59.4-81.1000112.7F19 D20 F21 R64 R90 Y92F19-Y24 HydrophobicContact CB-CE2 4.43Å; F19-Y24 AromaticContact CD2-CD2 3.63Å; F19-Y24 HydrophobicContact CD2-CD2 3.63Å; F19-Y24 AromaticContact CD2-CE2 3.98Å; F19-Y24 HydrophobicContact CD2-CE2 3.98Å; F19-Y24 HydrophobicContact CE2-CD2 4.14Å; D20-Y24 WeakPolarHBondContact O-CD2 2.99Å; D20-Y24 WeakPolarHBondContact O-CE2 3.34Å; F21-Y24 PolarHBondContact O-N 3.34Å; Y24-R64 PolarHBondContact O-NH1 3.06Å; Y24-R90 HydrophobicContact CD1-CG 4.36Å; Y24-R90 HydrophobicContact CG-CG 3.95Å; Y24-Y92 AromaticContact CD1-CD2 3.83Å; Y24-Y92 HydrophobicContact CD1-CD2 3.83Å; Y24-Y92 AromaticContact CE1-CD2 3.4Å; Y24-Y92 HydrophobicContact CE1-CD2 3.4Å; Y24-Y92 AromaticContact CE1-CE2 3.83Å; Y24-Y92 HydrophobicContact CE1-CE2 3.83Å; Y24-Y92 HydrophobicContact CE1-CG 4.31Å
25W94.9Very high94.1Very high82 Ų8258 Ų5831%0.31135%0.351SS..EExtended strand (participates in β ladder)trans-70143.9162.9-74.167.4000109E42 I43 N44 T49 N91W25-E42 HydrophobicContact CE3-CB 4.22Å; W25-E42 HydrophobicContact CE3-CG 3.43Å; W25-E42 VanDerWaalsContact CE3-CG 3.43Å; W25-E42 HydrophobicContact CZ3-CG 3.58Å; W25-I43 WeakPolarHBondContact CA-O 3.37Å; W25-N44 HydrophobicContact CD2-CB 3.66Å; W25-N44 HydrophobicContact CE3-CB 3.91Å; W25-N44 HydrophobicContact CG-CB 4.38Å; W25-N44 HydrophobicContact CH2-CB 3.7Å; W25-N44 HydrophobicContact CZ2-CB 3.39Å; W25-N44 HydrophobicContact CZ3-CB 3.93Å; W25-T49 HydrophobicContact CH2-CG2 3.91Å; W25-T49 HydrophobicContact CZ3-CG2 4.48Å; W25-N91 HydrophobicContact CB-CB 3.8Å; W25-N91 PolarHBondContact O-N 3.21Å
26M96.1Very high94Very high4 Ų456.7 Ų56.72%0.0235%0.345CS..EExtended strand (participates in β ladder)trans-129.6134.6-177.3-63.9-60.4-5500109.3F19 F21 E42 I43 L71 R90F19-M26 HydrophobicContact CE2-SD 4.06Å; F19-M26 HydrophobicContact CZ-CE 4.22Å; F19-M26 HydrophobicContact CZ-SD 4.11Å; F21-M26 HydrophobicContact CD2-CE 4.27Å; F21-M26 HydrophobicContact CD2-CG 4.03Å; F21-M26 HydrophobicContact CD2-SD 3.99Å; F21-M26 HydrophobicContact CE2-CB 4.49Å; F21-M26 HydrophobicContact CE2-CE 3.95Å; F21-M26 HydrophobicContact CE2-CG 3.53Å; F21-M26 HydrophobicContact CE2-SD 3.94Å; F21-M26 HydrophobicContact CZ-CG 4.04Å; M26-E42 CarbonylContact O-C 3.53Å; M26-E42 WeakPolarHBondContact O-CA 3.4Å; M26-E42 WeakPolarHBondContact O-CB 3.4Å; M26-I43 HydrophobicContact CB-CG2 4.35Å; M26-I43 PolarHBondContact N-O 2.83Å; M26-I43 PolarHBondContact O-N 2.83Å; M26-L71 HydrophobicContact CB-CD1 3.77Å; M26-L71 HydrophobicContact CB-CD2 3.9Å; M26-L71 HydrophobicContact CB-CG 4.35Å; M26-R90 HydrophobicContact CE-CB 4.28Å; M26-R90 HydrophobicContact SD-CB 3.97Å; M26-R90 HydrophobicContact SD-CG 3.97Å
27S96.4Very high94Very high0 Ų060.7 Ų60.70%036%0.364CS..EExtended strand (participates in β ladder)trans-116.3154.9-175.9-78.90000112.6W39 G41 E42 C88 A89 N91 F96S27-W39 PolarHBondContact OG-NE1 3.12Å; S27-W39 VanDerWaalsContact OG-NE1 3.11Å; S27-G41 VanDerWaalsContact CA-O 3.3Å; S27-G41 WeakPolarHBondContact CA-O 3.06Å; S27-E42 VanDerWaalsContact OG-CB 3.23Å; S27-E42 WeakPolarHBondContact OG-CB 3.46Å; S27-C88 CarbonylContact O-C 3.58Å; S27-C88 VanDerWaalsContact O-CA 3.26Å; S27-C88 WeakPolarHBondContact O-CA 3.31Å; S27-A89 PolarHBondContact N-O 2.63Å; S27-A89 PolarHBondContact O-N 2.76Å; S27-N91 PolarHBondContact OG-ND2 3.05Å; S27-F96 WeakPolarHBondContact OG-CE1 3.22Å
28W97.4Very high94.2Very high6 Ų658.2 Ų58.22%0.02334%0.34CS..EExtended strand (participates in β ladder)trans-109.9138.8159.7-78.699.8000110.5L12 C14 I40 G41 L71 Y72 L73 Y87 C88L12-W28 HydrophobicContact CB-CH2 3.85Å; L12-W28 HydrophobicContact CB-CZ2 4.24Å; L12-W28 HydrophobicContact CB-CZ3 4.45Å; L12-W28 HydrophobicContact CD1-CH2 4.46Å; L12-W28 HydrophobicContact CD1-CZ3 4.25Å; C14-W28 HydrophobicContact CB-CH2 3.95Å; C14-W28 HydrophobicContact CB-CZ2 4Å; W28-I40 HydrophobicContact CB-CB 4.14Å; W28-I40 HydrophobicContact CB-CD1 4.23Å; W28-I40 WeakPolarHBondContact O-CB 3.5Å; W28-I40 PolarHBondContact O-N 3.45Å; W28-G41 PolarHBondContact N-O 3.3Å; W28-L71 HydrophobicContact CD2-CD2 4.35Å; W28-L71 HydrophobicContact CG-CD2 4.23Å; W28-L71 HydrophobicContact CZ2-CD2 4.39Å; W28-L71 HydrophobicContact CZ2-CG 4.5Å; W28-L71 VanDerWaalsContact NE1-CG 3.34Å; W28-Y72 PolarHBondContact NE1-O 2.73Å; W28-L73 HydrophobicContact CB-CD1 4.24Å; W28-L73 HydrophobicContact CB-CD2 4.33Å; W28-L73 HydrophobicContact CD2-CB 3.83Å; W28-L73 HydrophobicContact CD2-CD2 4.05Å; W28-L73 HydrophobicContact CD2-CG 4.39Å; W28-L73 HydrophobicContact CE3-CB 4.48Å; W28-L73 HydrophobicContact CE3-CD2 4.22Å; W28-L73 HydrophobicContact CG-CB 4.06Å; W28-L73 HydrophobicContact CG-CD1 3.97Å; W28-L73 HydrophobicContact CG-CD2 4.09Å; W28-L73 HydrophobicContact CG-CG 4.29Å; W28-L73 HydrophobicContact CZ2-CB 3.97Å; W28-Y87 CarbonylContact C-O 3.56Å; W28-Y87 WeakPolarHBondContact CA-O 3.45Å; W28-Y87 VanDerWaalsContact CE3-O 3.24Å; W28-C88 HydrophobicContact CE3-CB 4.42Å; W28-C88 HydrophobicContact CH2-CB 4.33Å; W28-C88 HydrophobicContact CZ2-CB 4.43Å; W28-C88 HydrophobicContact CZ3-CB 4.32Å
29V96.5Very high94.4Very high3 Ų357.4 Ų57.42%0.01831%0.31CS..EExtended strand (participates in β ladder)trans-133.8144.2177.4-178.30000107.3L37 E38 Y86 Y87 W99V29-L37 HydrophobicContact CG1-CB 3.95Å; V29-L37 HydrophobicContact CG1-CD2 3.93Å; V29-L37 HydrophobicContact CG1-CG 4.47Å; V29-E38 CarbonylContact C-O 3.59Å; V29-E38 WeakPolarHBondContact CA-O 3.18Å; V29-E38 WeakPolarHBondContact CG1-O 3.26Å; V29-Y86 CarbonylContact O-C 3.54Å; V29-Y86 WeakPolarHBondContact O-CA 3.39Å; V29-Y87 PolarHBondContact N-O 3.43Å; V29-Y87 PolarHBondContact O-N 3.06Å; V29-W99 HydrophobicContact CB-CH2 4.04Å; V29-W99 HydrophobicContact CB-CZ3 3.71Å; V29-W99 HydrophobicContact CG1-CH2 3.95Å; V29-W99 HydrophobicContact CG1-CZ3 3.86Å; V29-W99 HydrophobicContact CG2-CH2 3.74Å; V29-W99 HydrophobicContact CG2-CZ3 3.81Å
30R95.9Very high94.8Very high24 Ų2455.3 Ų55.39%0.09130%0.3CS..EExtended strand (participates in β ladder)trans-124.9158.1172.966.9178.7-168.5175.24.5112.3E38 I40 D82 A84 L85 Y86R30-E38 HydrophobicContact CG-CB 4.03Å; R30-E38 IonicContact CZ-OE2 2.95Å; R30-E38 PolarHBondContact N-O 2.82Å; R30-E38 IonicContact NE-OE2 2.7Å; R30-E38 PolarHBondContact NE-OE2 2.62Å; R30-E38 IonicContact NH2-OE2 3.35Å; R30-E38 PolarHBondContact NH2-OE2 2.61Å; R30-E38 PolarHBondContact O-N 2.84Å; R30-I40 HydrophobicContact CB-CD1 4.03Å; R30-I40 HydrophobicContact CB-CG1 4.43Å; R30-I40 HydrophobicContact CG-CD1 4.07Å; R30-I40 HydrophobicContact CG-CG1 4.08Å; R30-D82 IonicContact NH1-OD1 3.36Å; R30-A84 HydrophobicContact CB-CB 4.08Å; R30-L85 CarbonylContact C-O 3.45Å; R30-L85 WeakPolarHBondContact CA-O 3.4Å; R30-Y86 HydrophobicContact CB-CD1 3.87Å; R30-Y86 HydrophobicContact CB-CE1 3.84Å; R30-Y86 HydrophobicContact CB-CG 4.3Å
31Q96.3Very high95Very high69 Ų6951.6 Ų51.632%0.32228%0.281SS..EExtended strand (participates in β ladder)trans-134.5105.9173.6-169.2179.421.500109.3K35 L37 A84 L85 Y87Q31-K35 WeakPolarHBondContact CG-O 3.44Å; Q31-K35 PolarHBondContact NE2-O 2.71Å; Q31-L37 HydrophobicContact CB-CD2 4.1Å; Q31-L37 HydrophobicContact CG-CD2 4.49Å; Q31-A84 VanDerWaalsContact O-CA 3.31Å; Q31-A84 WeakPolarHBondContact O-CA 3.39Å; Q31-A84 VanDerWaalsContact O-CB 3.31Å; Q31-A84 WeakPolarHBondContact O-CB 3.48Å; Q31-L85 PolarHBondContact N-O 2.76Å; Q31-L85 PolarHBondContact O-N 3.35Å; Q31-Y87 HydrophobicContact CB-CE2 4.04Å; Q31-Y87 PolarHBondContact OE1-OH 3.47Å
32A94.8Very high95.1Very high14 Ų1453.2 Ų53.212%0.11629%0.288CS..  trans-74.9154172.700000110.5G34 K35 A84A32-G34 PolarHBondContact O-N 3.4Å; A32-K35 HydrophobicContact CB-CB 4.22Å; A32-K35 HydrophobicContact CB-CD 4.04Å; A32-K35 HydrophobicContact CB-CG 4.17Å; A32-K35 PolarHBondContact O-N 2.82Å; A32-A84 HydrophobicContact CB-CB 4.39Å
33P93.8Very high95.3Very high103 Ų10351.1 Ų51.167%0.66927%0.274SS*.THydrogen-bonded Turntrans-52.7128175.7-2634.5000111.9K35 T83P33-K35 PolarHBondContact O-N 2.6Å; P33-T83 VanDerWaalsContact CD-O 3.31Å; P33-T83 WeakPolarHBondContact CD-O 2.96Å
34G94.3Very high95.4Very high95 Ų9543.1 Ų43.198%0.97924%0.244SC*.THydrogen-bonded Turntrans73.26.1-179.400000115.5A32A32-G34 PolarHBondContact O-N 3.4Å
35K93.3Very high95.5Very high121 Ų12142.1 Ų42.153%0.52625%0.245SC..  trans-112.6161.4176.2-60.7-163.2-176.7178.50112.5Q31 A32 P33 E38Q31-K35 WeakPolarHBondContact CG-O 3.44Å; Q31-K35 PolarHBondContact NE2-O 2.71Å; A32-K35 HydrophobicContact CB-CB 4.22Å; A32-K35 HydrophobicContact CB-CD 4.04Å; A32-K35 HydrophobicContact CB-CG 4.17Å; A32-K35 PolarHBondContact O-N 2.82Å; P33-K35 PolarHBondContact O-N 2.6Å; K35-E38 WeakPolarHBondContact CD-OE1 3.41Å; K35-E38 IonicContact NZ-OE1 3.91Å
36G94.1Very high95.6Very high53 Ų5343.4 Ų43.455%0.54626%0.258SS..  trans-71.5-179169.200000112.8E38G36-E38 PolarHBondContact O-N 3.32Å
37L94.4Very high95.6Very high101 Ų10145.8 Ų45.853%0.52927%0.274SS..EExtended strand (participates in β ladder)trans-69.4125.9173.1-67.8169.7000110.1V29 Q31 Y87 W99V29-L37 HydrophobicContact CG1-CB 3.95Å; V29-L37 HydrophobicContact CG1-CD2 3.93Å; V29-L37 HydrophobicContact CG1-CG 4.47Å; Q31-L37 HydrophobicContact CB-CD2 4.1Å; Q31-L37 HydrophobicContact CG-CD2 4.49Å; L37-Y87 HydrophobicContact CD2-CD2 4.37Å; L37-Y87 HydrophobicContact CD2-CE2 4.22Å; L37-W99 HydrophobicContact CD1-CH2 4.12Å
38E95Very high95.6Very high52 Ų5249.8 Ų49.824%0.24330%0.303CS..EExtended strand (participates in β ladder)trans-110114.7174.9-67.2-179.8-174.400109V29 R30 K35 G36 I40V29-E38 CarbonylContact C-O 3.59Å; V29-E38 WeakPolarHBondContact CA-O 3.18Å; V29-E38 WeakPolarHBondContact CG1-O 3.26Å; R30-E38 HydrophobicContact CG-CB 4.03Å; R30-E38 IonicContact CZ-OE2 2.95Å; R30-E38 PolarHBondContact N-O 2.82Å; R30-E38 IonicContact NE-OE2 2.7Å; R30-E38 PolarHBondContact NE-OE2 2.62Å; R30-E38 IonicContact NH2-OE2 3.35Å; R30-E38 PolarHBondContact NH2-OE2 2.61Å; R30-E38 PolarHBondContact O-N 2.84Å; K35-E38 WeakPolarHBondContact CD-OE1 3.41Å; K35-E38 IonicContact NZ-OE1 3.91Å; G36-E38 PolarHBondContact O-N 3.32Å; E38-I40 PolarHBondContact O-N 3.5Å
39W95.5Very high95.6Very high73 Ų7352.2 Ų52.228%0.27732%0.318SS..EExtended strand (participates in β ladder)trans-69.1130.8173-18078.7000110.1S27 G41 E42 N51 T53 F96S27-W39 PolarHBondContact OG-NE1 3.12Å; S27-W39 VanDerWaalsContact OG-NE1 3.11Å; W39-G41 VanDerWaalsContact CZ2-C 3.43Å; W39-G41 VanDerWaalsContact CZ2-CA 3.43Å; W39-G41 PolarHBondContact NE1-O 2.96Å; W39-E42 HydrophobicContact CH2-CG 4.46Å; W39-E42 HydrophobicContact CZ2-CB 3.81Å; W39-E42 HydrophobicContact CZ2-CG 3.68Å; W39-N51 HydrophobicContact CH2-CB 3.8Å; W39-N51 HydrophobicContact CZ2-CB 4.42Å; W39-T53 VanDerWaalsContact CE3-OG1 3.29Å; W39-T53 WeakPolarHBondContact O-CB 3.32Å; W39-T53 PolarHBondContact O-OG1 3.11Å; W39-F96 AromaticContact CD1-CZ 3.69Å
40I96.3Very high95.6Very high0 Ų055.1 Ų55.10%033%0.333CS..EExtended strand (participates in β ladder)trans-90.6-48.1179.9-61.3-179.3000110.2W28 R30 E38 Y52 T53 L56 F60 L73 Y86W28-I40 HydrophobicContact CB-CB 4.14Å; W28-I40 HydrophobicContact CB-CD1 4.23Å; W28-I40 WeakPolarHBondContact O-CB 3.5Å; W28-I40 PolarHBondContact O-N 3.45Å; R30-I40 HydrophobicContact CB-CD1 4.03Å; R30-I40 HydrophobicContact CB-CG1 4.43Å; R30-I40 HydrophobicContact CG-CD1 4.07Å; R30-I40 HydrophobicContact CG-CG1 4.08Å; E38-I40 PolarHBondContact O-N 3.5Å; I40-Y52 WeakPolarHBondContact O-CA 3.34Å; I40-T53 PolarHBondContact O-N 3.47Å; I40-L56 HydrophobicContact CB-CD1 4.5Å; I40-L56 HydrophobicContact CG1-CD1 4.19Å; I40-F60 HydrophobicContact CD1-CD1 4.44Å; I40-F60 HydrophobicContact CD1-CE1 4.3Å; I40-F60 HydrophobicContact CG2-CB 3.9Å; I40-F60 HydrophobicContact CG2-CD1 4.35Å; I40-F60 HydrophobicContact CG2-CD2 3.95Å; I40-F60 HydrophobicContact CG2-CG 3.81Å; I40-L73 HydrophobicContact CD1-CD2 3.85Å; I40-L73 HydrophobicContact CG2-CD1 4.32Å; I40-Y86 HydrophobicContact CD1-CD1 3.78Å; I40-Y86 HydrophobicContact CD1-CE1 3.69Å
41G96.4Very high95.6Very high0 Ų057.1 Ų57.10%035%0.345CS..EExtended strand (participates in β ladder)trans167.8174.6-173.200000112.1S27 W28 W39 N51S27-G41 VanDerWaalsContact CA-O 3.3Å; S27-G41 WeakPolarHBondContact CA-O 3.06Å; W28-G41 PolarHBondContact N-O 3.3Å; W39-G41 VanDerWaalsContact CZ2-C 3.43Å; W39-G41 VanDerWaalsContact CZ2-CA 3.43Å; W39-G41 PolarHBondContact NE1-O 2.96Å; G41-N51 CarbonylContact C-O 3.49Å; G41-N51 WeakPolarHBondContact CA-O 2.89Å
42E96.3Very high95.6Very high35 Ų3555.9 Ų55.916%0.16434%0.338CS..EExtended strand (participates in β ladder)trans-144156.4179.173.1-178155.100112W25 M26 S27 W39 I50 N51 N91W25-E42 HydrophobicContact CE3-CB 4.22Å; W25-E42 HydrophobicContact CE3-CG 3.43Å; W25-E42 VanDerWaalsContact CE3-CG 3.43Å; W25-E42 HydrophobicContact CZ3-CG 3.58Å; M26-E42 CarbonylContact O-C 3.53Å; M26-E42 WeakPolarHBondContact O-CA 3.4Å; M26-E42 WeakPolarHBondContact O-CB 3.4Å; S27-E42 VanDerWaalsContact OG-CB 3.23Å; S27-E42 WeakPolarHBondContact OG-CB 3.46Å; W39-E42 HydrophobicContact CH2-CG 4.46Å; W39-E42 HydrophobicContact CZ2-CB 3.81Å; W39-E42 HydrophobicContact CZ2-CG 3.68Å; E42-I50 CarbonylContact O-C 3.59Å; E42-I50 VanDerWaalsContact O-CA 3.29Å; E42-I50 WeakPolarHBondContact O-CA 3.43Å; E42-I50 VanDerWaalsContact O-CG2 3.25Å; E42-I50 WeakPolarHBondContact O-CG2 3.23Å; E42-N51 HydrophobicContact CG-CB 4.12Å; E42-N51 PolarHBondContact N-O 3.35Å; E42-N51 PolarHBondContact O-N 3.47Å; E42-N51 PolarHBondContact OE1-ND2 3.48Å; E42-N91 PolarHBondContact OE2-ND2 3.21Å
43I97.3Very high95.6Very high2 Ų257 Ų571%0.0134%0.343CS..EExtended strand (participates in β ladder)trans-127.6136.5178.2-174.5161000110.2W25 M26 I50 I62 R64 L71W25-I43 WeakPolarHBondContact CA-O 3.37Å; M26-I43 HydrophobicContact CB-CG2 4.35Å; M26-I43 PolarHBondContact N-O 2.83Å; M26-I43 PolarHBondContact O-N 2.83Å; I43-I50 HydrophobicContact CB-CG1 4.41Å; I43-I50 HydrophobicContact CD1-CD1 3.91Å; I43-I50 HydrophobicContact CD1-CG1 3.98Å; I43-I50 HydrophobicContact CG1-CD1 4.47Å; I43-I50 HydrophobicContact CG1-CG1 3.98Å; I43-I62 HydrophobicContact CB-CG2 3.84Å; I43-I62 HydrophobicContact CD1-CG2 4.47Å; I43-I62 HydrophobicContact CG2-CG2 3.62Å; I43-R64 HydrophobicContact CD1-CG 3.95Å; I43-R64 HydrophobicContact CG1-CG 4.39Å; I43-R64 HydrophobicContact CG2-CB 4.46Å; I43-L71 HydrophobicContact CG2-CD1 3.51Å
44N95.8Very high95.6Very high14 Ų1457.6 Ų57.68%0.07535%0.347CS..  trans-78.4166.1179.777.5-26.1000112.2W25 D46 S47 S48 T49 R64W25-N44 HydrophobicContact CD2-CB 3.66Å; W25-N44 HydrophobicContact CE3-CB 3.91Å; W25-N44 HydrophobicContact CG-CB 4.38Å; W25-N44 HydrophobicContact CH2-CB 3.7Å; W25-N44 HydrophobicContact CZ2-CB 3.39Å; W25-N44 HydrophobicContact CZ3-CB 3.93Å; N44-D46 VanDerWaalsContact C-N 3.34Å; N44-D46 PolarHBondContact ND2-OD1 2.85Å; N44-D46 PolarHBondContact O-N 2.83Å; N44-D46 PolarHBondContact OD1-OD1 2.92Å; N44-D46 VanDerWaalsContact OD1-OD1 3.1Å; N44-S47 PolarHBondContact O-N 2.88Å; N44-S47 VanDerWaalsContact OD1-C 3.3Å; N44-S47 VanDerWaalsContact OD1-CA 3.23Å; N44-S47 WeakPolarHBondContact OD1-CA 3.41Å; N44-S47 PolarHBondContact OD1-N 3.21Å; N44-S48 PolarHBondContact ND2-OG 3.35Å; N44-S48 PolarHBondContact OD1-N 3.09Å; N44-T49 PolarHBondContact N-O 2.98Å; N44-T49 VanDerWaalsContact N-O 3.12Å; N44-T49 PolarHBondContact OD1-N 2.9Å; N44-T49 PolarHBondContact OD1-O 3.42Å; N44-T49 VanDerWaalsContact OD1-O 3.11Å; N44-R64 VanDerWaalsContact C-NH1 3.32Å; N44-R64 WeakPolarHBondContact O-CD 3.22Å; N44-R64 PolarHBondContact O-NH1 2.01Å
45P96Very high95.4Very high34 Ų3458 Ų5822%0.22134%0.335CS..THydrogen-bonded Turntrans-42.6-48.1178.4-42.345000117.2S22 N66S22-P45 VanDerWaalsContact O-CB 3.23Å; S22-P45 WeakPolarHBondContact O-CB 3.49Å; P45-N66 PolarHBondContact O-ND2 3.03Å
46D95.4Very high95.2Very high109 Ų10952.9 Ų52.958%0.58331%0.314SS*.THydrogen-bonded Turntrans-95.63-173.965.510.2000113.3N44 S48N44-D46 VanDerWaalsContact C-N 3.34Å; N44-D46 PolarHBondContact ND2-OD1 2.85Å; N44-D46 PolarHBondContact O-N 2.83Å; N44-D46 PolarHBondContact OD1-OD1 2.92Å; N44-D46 VanDerWaalsContact OD1-OD1 3.1Å; D46-S48 VanDerWaalsContact CG-OG 3.31Å; D46-S48 PolarHBondContact O-N 2.87Å; D46-S48 VanDerWaalsContact OD1-CB 3.25Å; D46-S48 WeakPolarHBondContact OD1-CB 2.96Å; D46-S48 PolarHBondContact OD1-N 2.94Å; D46-S48 PolarHBondContact OD1-OG 3.12Å; D46-S48 PolarHBondContact OD2-OG 2.94Å
47S96.6Very high95Very high53 Ų5356.5 Ų56.537%0.37131%0.314SS..SBendtrans62.211.5-177.4-46.50000115.4N44 T49 R64N44-S47 PolarHBondContact O-N 2.88Å; N44-S47 VanDerWaalsContact OD1-C 3.3Å; N44-S47 VanDerWaalsContact OD1-CA 3.23Å; N44-S47 WeakPolarHBondContact OD1-CA 3.41Å; N44-S47 PolarHBondContact OD1-N 3.21Å; S47-T49 VanDerWaalsContact C-N 3.29Å; S47-R64 WeakPolarHBondContact OG-CD 3.38Å; S47-R64 VanDerWaalsContact OG-CG 3.22Å; S47-R64 WeakPolarHBondContact OG-CG 3.35Å
48S96.8Very high94.7Very high85 Ų8559.5 Ų59.559%0.59433%0.331SS*.SBendtrans-72.9-22.917763.90000113.1N44 D46N44-S48 PolarHBondContact ND2-OG 3.35Å; N44-S48 PolarHBondContact OD1-N 3.09Å; D46-S48 VanDerWaalsContact CG-OG 3.31Å; D46-S48 PolarHBondContact O-N 2.87Å; D46-S48 VanDerWaalsContact OD1-CB 3.25Å; D46-S48 WeakPolarHBondContact OD1-CB 2.96Å; D46-S48 PolarHBondContact OD1-N 2.94Å; D46-S48 PolarHBondContact OD1-OG 3.12Å; D46-S48 PolarHBondContact OD2-OG 2.94Å
49T96.7Very high94.5Very high56 Ų5658.9 Ų58.934%0.34433%0.327SS..  trans-128.5130.4-178.5-55.10000110.8W25 N44 S47W25-T49 HydrophobicContact CH2-CG2 3.91Å; W25-T49 HydrophobicContact CZ3-CG2 4.48Å; N44-T49 PolarHBondContact N-O 2.98Å; N44-T49 VanDerWaalsContact N-O 3.12Å; N44-T49 PolarHBondContact OD1-N 2.9Å; N44-T49 PolarHBondContact OD1-O 3.42Å; N44-T49 VanDerWaalsContact OD1-O 3.11Å; S47-T49 VanDerWaalsContact C-N 3.29Å
50I96.9Very high94.5Very high64 Ų6455.4 Ų55.433%0.32831%0.314SS..EExtended strand (participates in β ladder)trans-132.2121.5172.7-45.6178.4000108.6E42 I43 Y52 I62E42-I50 CarbonylContact O-C 3.59Å; E42-I50 VanDerWaalsContact O-CA 3.29Å; E42-I50 WeakPolarHBondContact O-CA 3.43Å; E42-I50 VanDerWaalsContact O-CG2 3.25Å; E42-I50 WeakPolarHBondContact O-CG2 3.23Å; I43-I50 HydrophobicContact CB-CG1 4.41Å; I43-I50 HydrophobicContact CD1-CD1 3.91Å; I43-I50 HydrophobicContact CD1-CG1 3.98Å; I43-I50 HydrophobicContact CG1-CD1 4.47Å; I43-I50 HydrophobicContact CG1-CG1 3.98Å; I50-Y52 HydrophobicContact CB-CE2 3.91Å; I50-Y52 HydrophobicContact CG2-CD2 4.01Å; I50-Y52 HydrophobicContact CG2-CE1 4.33Å; I50-Y52 HydrophobicContact CG2-CE2 3.27Å; I50-Y52 VanDerWaalsContact CG2-CZ 3.47Å; I50-I62 HydrophobicContact CG2-CB 4.21Å; I50-I62 HydrophobicContact CG2-CD1 4.47Å
51N96.1Very high94.5Very high66 Ų6659.6 Ų59.635%0.35334%0.335SS..EExtended strand (participates in β ladder)trans-101.7146174.3-59.7-40.5000109.4W39 G41 E42W39-N51 HydrophobicContact CH2-CB 3.8Å; W39-N51 HydrophobicContact CZ2-CB 4.42Å; G41-N51 CarbonylContact C-O 3.49Å; G41-N51 WeakPolarHBondContact CA-O 2.89Å; E42-N51 HydrophobicContact CG-CB 4.12Å; E42-N51 PolarHBondContact N-O 3.35Å; E42-N51 PolarHBondContact O-N 3.47Å; E42-N51 PolarHBondContact OE1-ND2 3.48Å
52Y96.4Very high94.5Very high44 Ų4459.7 Ų59.717%0.17334%0.336CS..EExtended strand (participates in β ladder)trans-134.8154.2179.1-69.8-86.7000110.6I40 I50 K57 F60 I62I40-Y52 WeakPolarHBondContact O-CA 3.34Å; I50-Y52 HydrophobicContact CB-CE2 3.91Å; I50-Y52 HydrophobicContact CG2-CD2 4.01Å; I50-Y52 HydrophobicContact CG2-CE1 4.33Å; I50-Y52 HydrophobicContact CG2-CE2 3.27Å; I50-Y52 VanDerWaalsContact CG2-CZ 3.47Å; Y52-K57 HydrophobicContact CD2-CG 3.95Å; Y52-K57 HydrophobicContact CG-CB 4.19Å; Y52-K57 HydrophobicContact CG-CG 4.07Å; Y52-F60 HydrophobicContact CE1-CB 4.46Å; Y52-F60 VanDerWaalsContact CE1-O 3.32Å; Y52-F60 WeakPolarHBondContact CE1-O 3.34Å; Y52-I62 HydrophobicContact CD1-CD1 4.31Å; Y52-I62 HydrophobicContact CE1-CD1 3.8Å; Y52-I62 HydrophobicContact CE1-CG1 3.83Å; Y52-I62 PolarHBondContact OH-N 3.46Å
53T94.9Very high94.6Very high36 Ų3659.8 Ų59.822%0.22134%0.34CS..  trans-63.7126158.1-69.30000108.7W39 I40 S55 L56 K57W39-T53 VanDerWaalsContact CE3-OG1 3.29Å; W39-T53 WeakPolarHBondContact O-CB 3.32Å; W39-T53 PolarHBondContact O-OG1 3.11Å; I40-T53 PolarHBondContact O-N 3.47Å; T53-S55 VanDerWaalsContact C-N 3.26Å; T53-S55 WeakPolarHBondContact CG2-OG 3.01Å; T53-S55 PolarHBondContact O-N 2.83Å; T53-S55 VanDerWaalsContact O-N 3.12Å; T53-L56 HydrophobicContact CG2-CD1 4.32Å; T53-L56 HydrophobicContact CG2-CG 4.21Å; T53-L56 PolarHBondContact O-N 2.91Å; T53-K57 PolarHBondContact O-N 3.3Å
54P93.1Very high94.6Very high116 Ų11660.9 Ų60.975%0.75334%0.344SS*.THydrogen-bonded Turntrans-53.2-39.5-171.7-3135.6000114.5L56P54-L56 PolarHBondContact O-N 3.17Å
55S90Very high94.7Very high104 Ų10462.1 Ų62.173%0.72735%0.351SS*.THydrogen-bonded Turntrans-71.2-13.5179.657.60000114.6T53T53-S55 VanDerWaalsContact C-N 3.26Å; T53-S55 WeakPolarHBondContact CG2-OG 3.01Å; T53-S55 PolarHBondContact O-N 2.83Å; T53-S55 VanDerWaalsContact O-N 3.12Å
56L89.4Confident94.7Very high14 Ų1463.3 Ų63.37%0.07336%0.356CS..THydrogen-bonded Turntrans-111.3-14.2-175.5-57.9-178000112.8I40 T53 P54 D58 K59 F60I40-L56 HydrophobicContact CB-CD1 4.5Å; I40-L56 HydrophobicContact CG1-CD1 4.19Å; T53-L56 HydrophobicContact CG2-CD1 4.32Å; T53-L56 HydrophobicContact CG2-CG 4.21Å; T53-L56 PolarHBondContact O-N 2.91Å; P54-L56 PolarHBondContact O-N 3.17Å; L56-D58 VanDerWaalsContact C-N 3.28Å; L56-D58 PolarHBondContact O-N 3.06Å; L56-D58 VanDerWaalsContact O-N 3.15Å; L56-K59 PolarHBondContact O-N 3.15Å; L56-F60 HydrophobicContact CB-CD2 3.85Å; L56-F60 HydrophobicContact CB-CE2 4.08Å; L56-F60 HydrophobicContact CD2-CE2 4.05Å; L56-F60 HydrophobicContact CG-CE2 4.45Å; L56-F60 WeakPolarHBondContact O-CD2 3Å; L56-F60 PolarHBondContact O-N 3.35Å
57K88.7Confident94.8Very high128 Ų12862.7 Ų62.756%0.55737%0.366SS*.THydrogen-bonded Turntrans-53.1-39.1-173.6-176.5-179.3175.6-175.10114.3Y52 T53 K59Y52-K57 HydrophobicContact CD2-CG 3.95Å; Y52-K57 HydrophobicContact CG-CB 4.19Å; Y52-K57 HydrophobicContact CG-CG 4.07Å; T53-K57 PolarHBondContact O-N 3.3Å; K57-K59 PolarHBondContact O-N 2.9Å
58D89.9Confident94.8Very high164 Ų16466.4 Ų66.488%0.87738%0.375SS*.THydrogen-bonded Turntrans-80.9-6.4-174.6-61.1-30.7000113.7L56L56-D58 VanDerWaalsContact C-N 3.28Å; L56-D58 PolarHBondContact O-N 3.06Å; L56-D58 VanDerWaalsContact O-N 3.15Å
59K90.9Very high94.8Very high39 Ų3965.4 Ų65.417%0.1736%0.363CS..THydrogen-bonded Turntrans-107.4-32.2-174.1-170.8168.1-162.3169.60113.6L56 K57 S76 D82L56-K59 PolarHBondContact O-N 3.15Å; K57-K59 PolarHBondContact O-N 2.9Å; K59-S76 PolarHBondContact O-N 2.81Å; K59-D82 WeakPolarHBondContact CE-OD1 3.42Å; K59-D82 WeakPolarHBondContact CE-OD2 3.35Å; K59-D82 IonicContact NZ-OD1 2.76Å; K59-D82 PolarHBondContact NZ-OD1 3.13Å; K59-D82 IonicContact NZ-OD2 2.62Å; K59-D82 PolarHBondContact NZ-OD2 2.99Å
60F94.1Very high94.8Very high1 Ų163.5 Ų63.50%0.00435%0.351CS..EExtended strand (participates in β ladder)trans-114.2137-172.3-63.1-83000110.7I40 Y52 L56 L73 Q74 M75 Y86I40-F60 HydrophobicContact CD1-CD1 4.44Å; I40-F60 HydrophobicContact CD1-CE1 4.3Å; I40-F60 HydrophobicContact CG2-CB 3.9Å; I40-F60 HydrophobicContact CG2-CD1 4.35Å; I40-F60 HydrophobicContact CG2-CD2 3.95Å; I40-F60 HydrophobicContact CG2-CG 3.81Å; Y52-F60 HydrophobicContact CE1-CB 4.46Å; Y52-F60 VanDerWaalsContact CE1-O 3.32Å; Y52-F60 WeakPolarHBondContact CE1-O 3.34Å; L56-F60 HydrophobicContact CB-CD2 3.85Å; L56-F60 HydrophobicContact CB-CE2 4.08Å; L56-F60 HydrophobicContact CD2-CE2 4.05Å; L56-F60 HydrophobicContact CG-CE2 4.45Å; L56-F60 WeakPolarHBondContact O-CD2 3Å; L56-F60 PolarHBondContact O-N 3.35Å; F60-L73 HydrophobicContact CB-CD1 3.89Å; F60-L73 HydrophobicContact CD1-CD1 3.92Å; F60-L73 HydrophobicContact CD1-CD2 3.75Å; F60-L73 HydrophobicContact CD1-CG 3.86Å; F60-L73 HydrophobicContact CE1-CD2 4.13Å; F60-L73 HydrophobicContact CG-CD1 4.28Å; F60-Q74 CarbonylContact C-O 3.59Å; F60-Q74 WeakPolarHBondContact CA-O 3.25Å; F60-M75 HydrophobicContact CD1-CB 4.43Å; F60-M75 HydrophobicContact CD1-CG 3.63Å; F60-M75 HydrophobicContact CD1-SD 4.11Å; F60-M75 HydrophobicContact CE1-CB 4.37Å; F60-M75 HydrophobicContact CE1-CG 3.61Å; F60-M75 HydrophobicContact CE1-SD 3.51Å; F60-M75 VanDerWaalsContact CE1-SD 3.51Å; F60-Y86 AromaticContact CE1-CE1 3.85Å; F60-Y86 HydrophobicContact CE1-CE1 3.85Å; F60-Y86 HydrophobicContact CZ-CE1 4.3Å
61I95.9Very high94.9Very high87 Ų8760.5 Ų60.545%0.44634%0.336SS..EExtended strand (participates in β ladder)trans-120113.9172-57.4172.6000107.8Q74I61-Q74 HydrophobicContact CB-CB 4.23Å; I61-Q74 PolarHBondContact N-O 3.27Å; I61-Q74 PolarHBondContact O-N 2.89Å
62I97.6Very high95Very high3 Ų359.3 Ų59.32%0.01533%0.327CS..EExtended strand (participates in β ladder)trans-87.8134.9174.6-59.1172.2000108.7I43 I50 Y52 L71 L73I43-I62 HydrophobicContact CB-CG2 3.84Å; I43-I62 HydrophobicContact CD1-CG2 4.47Å; I43-I62 HydrophobicContact CG2-CG2 3.62Å; I50-I62 HydrophobicContact CG2-CB 4.21Å; I50-I62 HydrophobicContact CG2-CD1 4.47Å; Y52-I62 HydrophobicContact CD1-CD1 4.31Å; Y52-I62 HydrophobicContact CE1-CD1 3.8Å; Y52-I62 HydrophobicContact CE1-CG1 3.83Å; Y52-I62 PolarHBondContact OH-N 3.46Å; I62-L71 HydrophobicContact CG2-CD1 4Å; I62-L73 HydrophobicContact CG1-CD1 3.67Å
63S97.8Very high95Very high36 Ų3657.2 Ų57.225%0.25232%0.319SS..EExtended strand (participates in β ladder)trans-145.1162.7171.852.70000110.2Y72S63-Y72 PolarHBondContact N-O 2.97Å; S63-Y72 VanDerWaalsContact N-O 3.1Å; S63-Y72 PolarHBondContact O-N 3.21Å
64R97.9Very high95.1Very high26 Ų2659 Ų5910%0.09832%0.324CS..EExtended strand (participates in β ladder)trans-139.5152.8-17963.3-175.9-67.11603.7111.3F21 Y24 I43 N44 S47 N66 T70 L71F21-R64 VanDerWaalsContact CD1-NH2 3.3Å; F21-R64 HydrophobicContact CE1-CB 4.12Å; F21-R64 VanDerWaalsContact CE1-NH2 3.28Å; F21-R64 HydrophobicContact CZ-CB 4.09Å; F21-R64 PolarHBondContact O-NH2 3.46Å; Y24-R64 PolarHBondContact O-NH1 3.06Å; I43-R64 HydrophobicContact CD1-CG 3.95Å; I43-R64 HydrophobicContact CG1-CG 4.39Å; I43-R64 HydrophobicContact CG2-CB 4.46Å; N44-R64 VanDerWaalsContact C-NH1 3.32Å; N44-R64 WeakPolarHBondContact O-CD 3.22Å; N44-R64 PolarHBondContact O-NH1 2.01Å; S47-R64 WeakPolarHBondContact OG-CD 3.38Å; S47-R64 VanDerWaalsContact OG-CG 3.22Å; S47-R64 WeakPolarHBondContact OG-CG 3.35Å; R64-N66 PolarHBondContact NE-OD1 2.83Å; R64-N66 PolarHBondContact NH2-OD1 2.86Å; R64-T70 CarbonylContact C-O 3.57Å; R64-T70 WeakPolarHBondContact CA-O 3.2Å; R64-L71 HydrophobicContact CB-CD1 4.14Å
65D97.6Very high95Very high40 Ų4053.5 Ų53.521%0.21429%0.289CS..EExtended strand (participates in β ladder)trans-126.2107.8170.9-177.1-23.5000108.2A67 K68 N69 T70 Y72D65-A67 WeakPolarHBondContact OD1-CB 3.49Å; D65-A67 PolarHBondContact OD1-N 2.79Å; D65-K68 HydrophobicContact CB-CB 4.2Å; D65-K68 PolarHBondContact O-N 2.93Å; D65-K68 PolarHBondContact OD1-N 3.24Å; D65-K68 VanDerWaalsContact OD2-CD 3.31Å; D65-K68 WeakPolarHBondContact OD2-CD 3.49Å; D65-K68 WeakPolarHBondContact OD2-CE 3.3Å; D65-K68 WeakPolarHBondContact OD2-CG 3.24Å; D65-K68 IonicContact OD2-NZ 2.86Å; D65-K68 PolarHBondContact OD2-NZ 3.5Å; D65-N69 PolarHBondContact O-N 2.8Å; D65-T70 PolarHBondContact N-O 2.84Å; D65-T70 PolarHBondContact O-N 2.91Å; D65-Y72 HydrophobicContact CB-CE2 3.86Å
66N96.9Very high95Very high59 Ų5950.8 Ų50.832%0.31627%0.269SS..THydrogen-bonded Turntrans-72.3-29.7-177.8-71.8-16.8000112.3F21 P45 R64 K68 N69F21-N66 WeakPolarHBondContact CD1-OD1 3.32Å; F21-N66 WeakPolarHBondContact CE1-OD1 3.32Å; P45-N66 PolarHBondContact O-ND2 3.03Å; R64-N66 PolarHBondContact NE-OD1 2.83Å; R64-N66 PolarHBondContact NH2-OD1 2.86Å; N66-K68 VanDerWaalsContact C-N 3.28Å; N66-K68 PolarHBondContact O-N 3.1Å; N66-N69 PolarHBondContact O-N 2.92Å; N66-N69 PolarHBondContact O-OD1 3.07Å
67A96.1Very high94.9Very high96 Ų9657.9 Ų57.979%0.79330%0.3SS*.THydrogen-bonded Turntrans-69.7-31.2176.900000111.3D65D65-A67 WeakPolarHBondContact OD1-CB 3.49Å; D65-A67 PolarHBondContact OD1-N 2.79Å
68K96.9Very high94.9Very high131 Ų13151.9 Ų51.957%0.5727%0.274SS*.THydrogen-bonded Turntrans-95.81.6176.3-60.3-170.7-170.5107.10114.2D65 N66 T70D65-K68 HydrophobicContact CB-CB 4.2Å; D65-K68 PolarHBondContact O-N 2.93Å; D65-K68 PolarHBondContact OD1-N 3.24Å; D65-K68 VanDerWaalsContact OD2-CD 3.31Å; D65-K68 WeakPolarHBondContact OD2-CD 3.49Å; D65-K68 WeakPolarHBondContact OD2-CE 3.3Å; D65-K68 WeakPolarHBondContact OD2-CG 3.24Å; D65-K68 IonicContact OD2-NZ 2.86Å; D65-K68 PolarHBondContact OD2-NZ 3.5Å; N66-K68 VanDerWaalsContact C-N 3.28Å; N66-K68 PolarHBondContact O-N 3.1Å; K68-T70 PolarHBondContact O-N 2.83Å; K68-T70 VanDerWaalsContact O-N 3.11Å; K68-T70 PolarHBondContact O-OG1 2.96Å
69N96.6Very high94.9Very high64 Ų6450.3 Ų50.334%0.34226%0.256SS..THydrogen-bonded Turntrans46.439.5-171.4-62.1-40.9000113.1A16 F21 D65 N66A16-N69 WeakPolarHBondContact CB-O 3.47Å; A16-N69 PolarHBondContact N-O 2.81Å; F21-N69 HydrophobicContact CB-CB 3.97Å; F21-N69 WeakPolarHBondContact CB-OD1 3.5Å; F21-N69 HydrophobicContact CD1-CB 4.48Å; F21-N69 HydrophobicContact CG-CB 4.22Å; D65-N69 PolarHBondContact O-N 2.8Å; N66-N69 PolarHBondContact O-N 2.92Å; N66-N69 PolarHBondContact O-OD1 3.07Å
70T97.6Very high94.7Very high16 Ų1653.2 Ų53.210%0.09828%0.281CS..EExtended strand (participates in β ladder)trans-122.5130.8-170-59.30000111.4C14 R64 D65 K68 Y72C14-T70 CarbonylContact O-C 3.51Å; C14-T70 WeakPolarHBondContact O-CA 3.31Å; R64-T70 CarbonylContact C-O 3.57Å; R64-T70 WeakPolarHBondContact CA-O 3.2Å; D65-T70 PolarHBondContact N-O 2.84Å; D65-T70 PolarHBondContact O-N 2.91Å; K68-T70 PolarHBondContact O-N 2.83Å; K68-T70 VanDerWaalsContact O-N 3.11Å; K68-T70 PolarHBondContact O-OG1 2.96Å; T70-Y72 HydrophobicContact CG2-CD1 4.08Å; T70-Y72 HydrophobicContact CG2-CD2 4.48Å; T70-Y72 HydrophobicContact CG2-CE1 3.46Å; T70-Y72 VanDerWaalsContact CG2-CE1 3.46Å; T70-Y72 HydrophobicContact CG2-CE2 3.91Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.39Å
71L98.1Very high94.5Very high0 Ų059 Ų590%031%0.308CS..EExtended strand (participates in β ladder)trans-96.7142.4170.1-172.371.6000109.9S13 C14 F21 M26 W28 I43 I62 R64 C88S13-L71 CarbonylContact C-O 3.6Å; S13-L71 WeakPolarHBondContact CA-O 3.34Å; C14-L71 HydrophobicContact CB-CB 4.38Å; C14-L71 PolarHBondContact N-O 3.03Å; C14-L71 PolarHBondContact O-N 3.22Å; F21-L71 HydrophobicContact CE2-CB 4.24Å; F21-L71 HydrophobicContact CZ-CB 4.14Å; M26-L71 HydrophobicContact CB-CD1 3.77Å; M26-L71 HydrophobicContact CB-CD2 3.9Å; M26-L71 HydrophobicContact CB-CG 4.35Å; W28-L71 HydrophobicContact CD2-CD2 4.35Å; W28-L71 HydrophobicContact CG-CD2 4.23Å; W28-L71 HydrophobicContact CZ2-CD2 4.39Å; W28-L71 HydrophobicContact CZ2-CG 4.5Å; W28-L71 VanDerWaalsContact NE1-CG 3.34Å; I43-L71 HydrophobicContact CG2-CD1 3.51Å; I62-L71 HydrophobicContact CG2-CD1 4Å; R64-L71 HydrophobicContact CB-CD1 4.14Å; L71-C88 HydrophobicContact CD2-CB 4.01Å
72Y97.9Very high94.2Very high42 Ų4255 Ų5517%0.16529%0.288CS..EExtended strand (participates in β ladder)trans-125.3147.6178.6-56-78.1000111.9K11 L12 W28 S63 D65 T70K11-Y72 HydrophobicContact CD-CD1 4.46Å; K11-Y72 VanDerWaalsContact CE-CD1 3.45Å; K11-Y72 VanDerWaalsContact CE-CG 3.48Å; K11-Y72 HydrophobicContact CG-CD1 4.45Å; L12-Y72 WeakPolarHBondContact O-CA 3.32Å; W28-Y72 PolarHBondContact NE1-O 2.73Å; S63-Y72 PolarHBondContact N-O 2.97Å; S63-Y72 VanDerWaalsContact N-O 3.1Å; S63-Y72 PolarHBondContact O-N 3.21Å; D65-Y72 HydrophobicContact CB-CE2 3.86Å; T70-Y72 HydrophobicContact CG2-CD1 4.08Å; T70-Y72 HydrophobicContact CG2-CD2 4.48Å; T70-Y72 HydrophobicContact CG2-CE1 3.46Å; T70-Y72 VanDerWaalsContact CG2-CE1 3.46Å; T70-Y72 HydrophobicContact CG2-CE2 3.91Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.39Å
73L97.5Very high94Very high0 Ų056.7 Ų56.70%030%0.298CS..EExtended strand (participates in β ladder)trans-127112.1169.1-17169000108.4K11 L12 W28 I40 F60 I62 M75 Y86K11-L73 CarbonylContact C-O 3.41Å; K11-L73 WeakPolarHBondContact CA-O 3.47Å; L12-L73 HydrophobicContact CB-CB 4.23Å; L12-L73 HydrophobicContact CD1-CD2 4.33Å; L12-L73 PolarHBondContact N-O 2.92Å; L12-L73 PolarHBondContact O-N 2.8Å; W28-L73 HydrophobicContact CB-CD1 4.24Å; W28-L73 HydrophobicContact CB-CD2 4.33Å; W28-L73 HydrophobicContact CD2-CB 3.83Å; W28-L73 HydrophobicContact CD2-CD2 4.05Å; W28-L73 HydrophobicContact CD2-CG 4.39Å; W28-L73 HydrophobicContact CE3-CB 4.48Å; W28-L73 HydrophobicContact CE3-CD2 4.22Å; W28-L73 HydrophobicContact CG-CB 4.06Å; W28-L73 HydrophobicContact CG-CD1 3.97Å; W28-L73 HydrophobicContact CG-CD2 4.09Å; W28-L73 HydrophobicContact CG-CG 4.29Å; W28-L73 HydrophobicContact CZ2-CB 3.97Å; I40-L73 HydrophobicContact CD1-CD2 3.85Å; I40-L73 HydrophobicContact CG2-CD1 4.32Å; F60-L73 HydrophobicContact CB-CD1 3.89Å; F60-L73 HydrophobicContact CD1-CD1 3.92Å; F60-L73 HydrophobicContact CD1-CD2 3.75Å; F60-L73 HydrophobicContact CD1-CG 3.86Å; F60-L73 HydrophobicContact CE1-CD2 4.13Å; F60-L73 HydrophobicContact CG-CD1 4.28Å; I62-L73 HydrophobicContact CG1-CD1 3.67Å; L73-M75 HydrophobicContact CD2-CG 4.4Å; L73-M75 HydrophobicContact CD2-SD 4.32Å; L73-M75 HydrophobicContact CG-CG 4.28Å; L73-Y86 HydrophobicContact CD2-CD1 3.71Å; L73-Y86 HydrophobicContact CD2-CE1 4.02Å
74Q95.7Very high93.9Very high73 Ų7355 Ų5534%0.34129%0.286SS..EExtended strand (participates in β ladder)trans-94.9131172.7177.5169.3-16.500109.6L10 F60 I61L10-Q74 WeakPolarHBondContact O-CA 3.29Å; F60-Q74 CarbonylContact C-O 3.59Å; F60-Q74 WeakPolarHBondContact CA-O 3.25Å; I61-Q74 HydrophobicContact CB-CB 4.23Å; I61-Q74 PolarHBondContact N-O 3.27Å; I61-Q74 PolarHBondContact O-N 2.89Å
75M92.8Very high93.9Very high1 Ų156.7 Ų56.71%0.00530%0.297CS..EExtended strand (participates in β ladder)trans-122.1131.1-178.9-47.7-175.3-57.200107.6S9 L10 L12 F60 L73 V78 Y86 V105S9-M75 CarbonylContact C-O 3.59Å; S9-M75 VanDerWaalsContact CA-O 3.24Å; S9-M75 WeakPolarHBondContact CA-O 3.32Å; S9-M75 WeakPolarHBondContact CB-O 3.5Å; L10-M75 HydrophobicContact CB-CE 3.63Å; L10-M75 HydrophobicContact CD2-CE 3.22Å; L10-M75 HydrophobicContact CG-CE 3.72Å; L10-M75 PolarHBondContact N-O 3.49Å; L10-M75 PolarHBondContact O-N 2.82Å; L12-M75 HydrophobicContact CG-CE 4.49Å; F60-M75 HydrophobicContact CD1-CB 4.43Å; F60-M75 HydrophobicContact CD1-CG 3.63Å; F60-M75 HydrophobicContact CD1-SD 4.11Å; F60-M75 HydrophobicContact CE1-CB 4.37Å; F60-M75 HydrophobicContact CE1-CG 3.61Å; F60-M75 HydrophobicContact CE1-SD 3.51Å; F60-M75 VanDerWaalsContact CE1-SD 3.51Å; L73-M75 HydrophobicContact CD2-CG 4.4Å; L73-M75 HydrophobicContact CD2-SD 4.32Å; L73-M75 HydrophobicContact CG-CG 4.28Å; M75-V78 HydrophobicContact CB-CG2 4.11Å; M75-V78 HydrophobicContact CE-CG2 4.19Å; M75-Y86 HydrophobicContact SD-CE1 3.92Å; M75-V105 HydrophobicContact CE-CG1 4.05Å; M75-V105 HydrophobicContact CE-CG2 4.24Å
76S88.3Confident93.8Very high46 Ų4654.9 Ų54.932%0.32229%0.287SS..SBendtrans-113.6147.1177.5-57.40000110.2K59K59-S76 PolarHBondContact O-N 2.81Å
77K87.3Confident93.8Very high163 Ų16354 Ų5471%0.70928%0.279SS*.SBendtrans54.254179.1-55.1176.4-178.7176.50111.5G8 R79G8-K77 WeakPolarHBondContact O-CA 3.5Å; G8-K77 PolarHBondContact O-N 3.01Å; G8-K77 VanDerWaalsContact O-N 3.12Å; K77-R79 WeakPolarHBondContact O-CG 3.43Å; K77-R79 PolarHBondContact O-N 2.76Å
78V89.3Confident93.8Very high3 Ų349.8 Ų49.82%0.01825%0.245CC..  trans-57.1131.6-179.2178.30000110V4 G7 G8 L10 M75 D82V4-V78 HydrophobicContact CG1-CB 4.23Å; V4-V78 HydrophobicContact CG1-CG1 4.48Å; V4-V78 HydrophobicContact CG1-CG2 4.24Å; G7-V78 PolarHBondContact N-O 2.96Å; G8-V78 PolarHBondContact O-N 2.84Å; L10-V78 HydrophobicContact CB-CG2 4.22Å; M75-V78 HydrophobicContact CB-CG2 4.11Å; M75-V78 HydrophobicContact CE-CG2 4.19Å; V78-D82 HydrophobicContact CG1-CB 4.27Å
79R89.6Confident93.7Very high131 Ų13143.7 Ų43.749%0.49422%0.218SC..  trans-123.3167.9179-54.5-172.6-61.3-151.4-0.4110K77 E81 D82K77-R79 WeakPolarHBondContact O-CG 3.43Å; K77-R79 PolarHBondContact O-N 2.76Å; R79-E81 IonicContact CZ-OE2 3.46Å; R79-E81 IonicContact NE-OE1 3.76Å; R79-E81 IonicContact NE-OE2 3.93Å; R79-E81 PolarHBondContact NE-OE2 3.12Å; R79-E81 IonicContact NH2-OE1 2.6Å; R79-E81 IonicContact NH2-OE2 3.96Å; R79-E81 PolarHBondContact NH2-OE2 2.89Å; R79-E81 PolarHBondContact O-N 3.09Å; R79-E81 VanDerWaalsContact O-N 3.14Å; R79-D82 PolarHBondContact N-OD2 3.12Å; R79-D82 WeakPolarHBondContact O-CB 3.44Å; R79-D82 PolarHBondContact O-N 3.35Å
80S87.8Confident93.6Very high100 Ų10041.7 Ų41.770%0.69921%0.206SC*.G310 helixtrans-56-28.5173.351.70000113.6D82 T83S80-D82 PolarHBondContact O-N 2.74Å; S80-T83 WeakPolarHBondContact O-CB 3.4Å; S80-T83 PolarHBondContact O-N 3.11Å; S80-T83 PolarHBondContact O-OG1 3.18Å; S80-T83 VanDerWaalsContact O-OG1 3.07Å
81E88.4Confident92.9Very high123 Ų12342 Ų4258%0.57521%0.207SC*.G310 helixtrans-65.5-17.3174.4-63.7164.4-153.500113.9R79 T83R79-E81 IonicContact CZ-OE2 3.46Å; R79-E81 IonicContact NE-OE1 3.76Å; R79-E81 IonicContact NE-OE2 3.93Å; R79-E81 PolarHBondContact NE-OE2 3.12Å; R79-E81 IonicContact NH2-OE1 2.6Å; R79-E81 IonicContact NH2-OE2 3.96Å; R79-E81 PolarHBondContact NH2-OE2 2.89Å; R79-E81 PolarHBondContact O-N 3.09Å; R79-E81 VanDerWaalsContact O-N 3.14Å; E81-T83 VanDerWaalsContact C-N 3.34Å
82D91Very high91.6Very high3 Ų346.9 Ų46.92%0.01623%0.226CC..G310 helixtrans-89-4.4178.3-57.9-49.8000113R30 K59 V78 R79 S80 A84 Y86R30-D82 IonicContact NH1-OD1 3.36Å; K59-D82 WeakPolarHBondContact CE-OD1 3.42Å; K59-D82 WeakPolarHBondContact CE-OD2 3.35Å; K59-D82 IonicContact NZ-OD1 2.76Å; K59-D82 PolarHBondContact NZ-OD1 3.13Å; K59-D82 IonicContact NZ-OD2 2.62Å; K59-D82 PolarHBondContact NZ-OD2 2.99Å; V78-D82 HydrophobicContact CG1-CB 4.27Å; R79-D82 PolarHBondContact N-OD2 3.12Å; R79-D82 WeakPolarHBondContact O-CB 3.44Å; R79-D82 PolarHBondContact O-N 3.35Å; S80-D82 PolarHBondContact O-N 2.74Å; D82-A84 PolarHBondContact O-N 3.27Å; D82-Y86 VanDerWaalsContact O-CE2 3.29Å; D82-Y86 WeakPolarHBondContact O-CE2 3.32Å; D82-Y86 PolarHBondContact O-OH 3.11Å
83T93.5Very high90.1Very high37 Ų3754.1 Ų54.123%0.22725%0.253CS..  trans-61.5110.2176.2-59.20000109.5P33 S80 E81 V105 T106P33-T83 VanDerWaalsContact CD-O 3.31Å; P33-T83 WeakPolarHBondContact CD-O 2.96Å; S80-T83 WeakPolarHBondContact O-CB 3.4Å; S80-T83 PolarHBondContact O-N 3.11Å; S80-T83 PolarHBondContact O-OG1 3.18Å; S80-T83 VanDerWaalsContact O-OG1 3.07Å; E81-T83 VanDerWaalsContact C-N 3.34Å; T83-V105 WeakPolarHBondContact CA-O 3.47Å; T83-T106 HydrophobicContact CG2-CG2 4.23Å
84A95.3Very high88.4Confident1 Ų165.4 Ų65.41%0.00830%0.297CS..EExtended strand (participates in β ladder)trans-163.9164-175.400000110.7R30 Q31 A32 D82 Y86 V105R30-A84 HydrophobicContact CB-CB 4.08Å; Q31-A84 VanDerWaalsContact O-CA 3.31Å; Q31-A84 WeakPolarHBondContact O-CA 3.39Å; Q31-A84 VanDerWaalsContact O-CB 3.31Å; Q31-A84 WeakPolarHBondContact O-CB 3.48Å; A32-A84 HydrophobicContact CB-CB 4.39Å; D82-A84 PolarHBondContact O-N 3.27Å; A84-Y86 HydrophobicContact CB-CD2 4.25Å; A84-Y86 HydrophobicContact CB-CE2 3.7Å; A84-Y86 VanDerWaalsContact O-CD2 3.32Å; A84-Y86 WeakPolarHBondContact O-CD2 3.12Å; A84-V105 PolarHBondContact N-O 3.02Å; A84-V105 PolarHBondContact O-N 3.03Å
85L96.8Very high87Confident62 Ų6268.8 Ų68.833%0.32531%0.313SS..EExtended strand (participates in β ladder)trans-81.6126.1160.6-77.1163.6000109R30 Q31 Y87 T103 L104R30-L85 CarbonylContact C-O 3.45Å; R30-L85 WeakPolarHBondContact CA-O 3.4Å; Q31-L85 PolarHBondContact N-O 2.76Å; Q31-L85 PolarHBondContact O-N 3.35Å; L85-Y87 HydrophobicContact CB-CE2 3.64Å; L85-Y87 WeakPolarHBondContact CD1-OH 3.33Å; L85-T103 WeakPolarHBondContact CA-O 3.25Å; L85-L104 HydrophobicContact CD2-CB 3.86Å; L85-L104 HydrophobicContact CD2-CD1 4.34Å; L85-L104 HydrophobicContact CG-CD1 4.29Å
86Y97Very high85.8Confident2 Ų272.3 Ų72.31%0.00833%0.329CS..EExtended strand (participates in β ladder)trans-107.9125.3178.7-70.9-100.2000110.1L12 V29 R30 I40 F60 L73 M75 D82 A84 G102 T103 V105L12-Y86 HydrophobicContact CD1-CD1 4.03Å; L12-Y86 HydrophobicContact CD1-CD2 4.2Å; L12-Y86 HydrophobicContact CD1-CG 3.67Å; V29-Y86 CarbonylContact O-C 3.54Å; V29-Y86 WeakPolarHBondContact O-CA 3.39Å; R30-Y86 HydrophobicContact CB-CD1 3.87Å; R30-Y86 HydrophobicContact CB-CE1 3.84Å; R30-Y86 HydrophobicContact CB-CG 4.3Å; I40-Y86 HydrophobicContact CD1-CD1 3.78Å; I40-Y86 HydrophobicContact CD1-CE1 3.69Å; F60-Y86 AromaticContact CE1-CE1 3.85Å; F60-Y86 HydrophobicContact CE1-CE1 3.85Å; F60-Y86 HydrophobicContact CZ-CE1 4.3Å; L73-Y86 HydrophobicContact CD2-CD1 3.71Å; L73-Y86 HydrophobicContact CD2-CE1 4.02Å; M75-Y86 HydrophobicContact SD-CE1 3.92Å; D82-Y86 VanDerWaalsContact O-CE2 3.29Å; D82-Y86 WeakPolarHBondContact O-CE2 3.32Å; D82-Y86 PolarHBondContact O-OH 3.11Å; A84-Y86 HydrophobicContact CB-CD2 4.25Å; A84-Y86 HydrophobicContact CB-CE2 3.7Å; A84-Y86 VanDerWaalsContact O-CD2 3.32Å; A84-Y86 WeakPolarHBondContact O-CD2 3.12Å; Y86-G102 CarbonylContact O-C 3.56Å; Y86-G102 VanDerWaalsContact O-CA 3.22Å; Y86-G102 WeakPolarHBondContact O-CA 3.23Å; Y86-T103 PolarHBondContact N-O 3.37Å; Y86-T103 PolarHBondContact O-N 2.98Å; Y86-V105 HydrophobicContact CD2-CB 3.97Å; Y86-V105 HydrophobicContact CD2-CG2 3.57Å; Y86-V105 HydrophobicContact CE2-CB 3.75Å; Y86-V105 HydrophobicContact CE2-CG2 3.78Å; Y86-V105 HydrophobicContact CG-CG2 4.46Å
87Y96.7Very high85Confident39 Ų3972.3 Ų72.315%0.15333%0.331CS..EExtended strand (participates in β ladder)trans-117.6138.7-178.8-52-88.9000109.8W28 V29 Q31 L37 L85 W99W28-Y87 CarbonylContact C-O 3.56Å; W28-Y87 WeakPolarHBondContact CA-O 3.45Å; W28-Y87 VanDerWaalsContact CE3-O 3.24Å; V29-Y87 PolarHBondContact N-O 3.43Å; V29-Y87 PolarHBondContact O-N 3.06Å; Q31-Y87 HydrophobicContact CB-CE2 4.04Å; Q31-Y87 PolarHBondContact OE1-OH 3.47Å; L37-Y87 HydrophobicContact CD2-CD2 4.37Å; L37-Y87 HydrophobicContact CD2-CE2 4.22Å; L85-Y87 HydrophobicContact CB-CE2 3.64Å; L85-Y87 WeakPolarHBondContact CD1-OH 3.33Å; Y87-W99 HydrophobicContact CG-CE3 4.23Å; Y87-W99 HydrophobicContact CG-CZ3 4.42Å
88C95.9Very high84.8Confident9 Ų971.1 Ų71.16%0.06132%0.323CS..EExtended strand (participates in β ladder)trans-91.3147.3160.654.90000109.2C14 S27 W28 L71 G100C14-C88 HydrophobicContact CB-CB 3.43Å; C14-C88 VanDerWaalsContact CB-CB 3.43Å; C14-C88 WeakPolarHBondContact CB-SG 3.43Å; C14-C88 WeakPolarHBondContact SG-CB 3.31Å; C14-C88 CovalentContact SG-SG 2.01Å; C14-C88 PolarHBondContact SG-SG 3.25Å; S27-C88 CarbonylContact O-C 3.58Å; S27-C88 VanDerWaalsContact O-CA 3.26Å; S27-C88 WeakPolarHBondContact O-CA 3.31Å; W28-C88 HydrophobicContact CE3-CB 4.42Å; W28-C88 HydrophobicContact CH2-CB 4.33Å; W28-C88 HydrophobicContact CZ2-CB 4.43Å; W28-C88 HydrophobicContact CZ3-CB 4.32Å; L71-C88 HydrophobicContact CD2-CB 4.01Å; C88-G100 PolarHBondContact O-N 2.61Å
89A95.1Very high84.9Confident2 Ų276.1 Ų76.12%0.01734%0.342CS..EExtended strand (participates in β ladder)trans-141.6146.9175.700000111.6S27 F96 Y98 W99S27-A89 PolarHBondContact N-O 2.63Å; S27-A89 PolarHBondContact O-N 2.76Å; A89-F96 HydrophobicContact CB-CB 4.38Å; A89-F96 HydrophobicContact CB-CD1 3.52Å; A89-F96 HydrophobicContact CB-CE1 4.16Å; A89-F96 HydrophobicContact CB-CG 4.23Å; A89-Y98 CarbonylContact C-O 3.41Å; A89-Y98 WeakPolarHBondContact CA-O 3.22Å; A89-W99 HydrophobicContact CB-CD2 3.95Å; A89-W99 HydrophobicContact CB-CE3 4.08Å; A89-W99 HydrophobicContact CB-CG 4.38Å; A89-W99 HydrophobicContact CB-CZ2 4.47Å; A89-W99 HydrophobicContact CB-CZ3 4.41Å
90R92.9Very high85Confident23 Ų2371.1 Ų71.19%0.08733%0.331CS..EExtended strand (participates in β ladder)trans-86.8129.7172.1-173.9-165.575.3169.6-0.2109.8F19 Y24 M26 F96 A97 Y98F19-R90 HydrophobicContact CE2-CB 4.43Å; F19-R90 HydrophobicContact CE2-CG 3.94Å; F19-R90 HydrophobicContact CZ-CB 4.17Å; F19-R90 HydrophobicContact CZ-CG 4.19Å; Y24-R90 HydrophobicContact CD1-CG 4.36Å; Y24-R90 HydrophobicContact CG-CG 3.95Å; M26-R90 HydrophobicContact CE-CB 4.28Å; M26-R90 HydrophobicContact SD-CB 3.97Å; M26-R90 HydrophobicContact SD-CG 3.97Å; R90-F96 WeakPolarHBondContact O-CA 3.45Å; R90-A97 PolarHBondContact O-N 2.93Å; R90-Y98 PolarHBondContact N-O 3.04Å
91N84.4Confident85.2Confident22 Ų2275.4 Ų75.412%0.11834%0.34CS..EExtended strand (participates in β ladder)trans-92.3126.6170.3-86.1-28.7000111.3W25 S27 E42 F96W25-N91 HydrophobicContact CB-CB 3.8Å; W25-N91 PolarHBondContact O-N 3.21Å; S27-N91 PolarHBondContact OG-ND2 3.05Å; E42-N91 PolarHBondContact OE2-ND2 3.21Å; N91-F96 WeakPolarHBondContact OD1-CD1 3Å; N91-F96 WeakPolarHBondContact OD1-CE1 3.23Å
92Y69.4Low85.4Confident103 Ų10370.8 Ų70.840%0.40433%0.325SS..EExtended strand (participates in β ladder)trans-134.2118.4168.8-174.8-110.4000110Y24 Y94 E95Y24-Y92 AromaticContact CD1-CD2 3.83Å; Y24-Y92 HydrophobicContact CD1-CD2 3.83Å; Y24-Y92 AromaticContact CE1-CD2 3.4Å; Y24-Y92 HydrophobicContact CE1-CD2 3.4Å; Y24-Y92 AromaticContact CE1-CE2 3.83Å; Y24-Y92 HydrophobicContact CE1-CE2 3.83Å; Y24-Y92 HydrophobicContact CE1-CG 4.31Å; Y92-Y94 VanDerWaalsContact C-N 3.29Å; Y92-Y94 PolarHBondContact O-N 2.98Å; Y92-E95 PolarHBondContact N-O 3.07Å; Y92-E95 PolarHBondContact O-N 2.8Å
93R66.8Low85.5Confident194 Ų19473.4 Ų73.473%0.73234%0.341SS*.THydrogen-bonded Turntrans46.748.8177-61.2-175.4177.4-148.8-2113.5E95R93-E95 VanDerWaalsContact C-N 3.3Å; R93-E95 PolarHBondContact O-N 2.81Å
94Y62.7Low85.5Confident237 Ų23775.5 Ų75.593%0.92935%0.351SS*.THydrogen-bonded Turntrans72.97.9179.8-43.3-77.9000116.4Y92Y92-Y94 VanDerWaalsContact C-N 3.29Å; Y92-Y94 PolarHBondContact O-N 2.98Å
95E65.3Low85.4Confident144 Ų14475.5 Ų75.567%0.67335%0.35SS*.EExtended strand (participates in β ladder)trans-116.1139.6173.9-67.6-179.4-176.500112.6Y92 R93 A97Y92-E95 PolarHBondContact N-O 3.07Å; Y92-E95 PolarHBondContact O-N 2.8Å; R93-E95 VanDerWaalsContact C-N 3.3Å; R93-E95 PolarHBondContact O-N 2.81Å; E95-A97 PolarHBondContact O-N 3.19Å; E95-A97 VanDerWaalsContact O-N 3.09Å
96F67.6Low84.8Confident75 Ų7576.3 Ų76.333%0.32936%0.358SS..EExtended strand (participates in β ladder)trans-79.382.9169.8-67.3-65.9000110.4S27 W39 A89 R90 N91 Y98 W99S27-F96 WeakPolarHBondContact OG-CE1 3.22Å; W39-F96 AromaticContact CD1-CZ 3.69Å; A89-F96 HydrophobicContact CB-CB 4.38Å; A89-F96 HydrophobicContact CB-CD1 3.52Å; A89-F96 HydrophobicContact CB-CE1 4.16Å; A89-F96 HydrophobicContact CB-CG 4.23Å; R90-F96 WeakPolarHBondContact O-CA 3.45Å; N91-F96 WeakPolarHBondContact OD1-CD1 3Å; N91-F96 WeakPolarHBondContact OD1-CE1 3.23Å; F96-Y98 PolarHBondContact O-N 3.01Å; F96-W99 HydrophobicContact CB-CZ2 3.66Å; F96-W99 HydrophobicContact CD1-CZ2 4.45Å; F96-W99 HydrophobicContact CD2-CH2 4.43Å; F96-W99 AromaticContact CD2-CZ2 3.8Å; F96-W99 HydrophobicContact CD2-CZ2 3.8Å; F96-W99 AromaticContact CG-CZ2 3.73Å; F96-W99 HydrophobicContact CG-CZ2 3.73Å; F96-W99 PolarHBondContact O-NE1 3.1Å
97A71.8Confident84.2Confident45 Ų4580 Ų8037%0.37238%0.376SS..EExtended strand (participates in β ladder)trans-72.5-26.5-173.100000114.2R90 E95R90-A97 PolarHBondContact O-N 2.93Å; E95-A97 PolarHBondContact O-N 3.19Å; E95-A97 VanDerWaalsContact O-N 3.09Å
98Y83.9Confident83.6Confident139 Ų13982.2 Ų82.255%0.54539%0.387SS..EExtended strand (participates in β ladder)trans-141.9134.6-179.6-63.3-62.4000111.4A89 R90 F96A89-Y98 CarbonylContact C-O 3.41Å; A89-Y98 WeakPolarHBondContact CA-O 3.22Å; R90-Y98 PolarHBondContact N-O 3.04Å; F96-Y98 PolarHBondContact O-N 3.01Å
99W91.8Very high82.9Confident108 Ų10886.2 Ų86.241%0.40941%0.405SS..EExtended strand (participates in β ladder)trans-117.6141.4-179.7-68.476.8000110.8V29 L37 Y87 A89 F96V29-W99 HydrophobicContact CB-CH2 4.04Å; V29-W99 HydrophobicContact CB-CZ3 3.71Å; V29-W99 HydrophobicContact CG1-CH2 3.95Å; V29-W99 HydrophobicContact CG1-CZ3 3.86Å; V29-W99 HydrophobicContact CG2-CH2 3.74Å; V29-W99 HydrophobicContact CG2-CZ3 3.81Å; L37-W99 HydrophobicContact CD1-CH2 4.12Å; Y87-W99 HydrophobicContact CG-CE3 4.23Å; Y87-W99 HydrophobicContact CG-CZ3 4.42Å; A89-W99 HydrophobicContact CB-CD2 3.95Å; A89-W99 HydrophobicContact CB-CE3 4.08Å; A89-W99 HydrophobicContact CB-CG 4.38Å; A89-W99 HydrophobicContact CB-CZ2 4.47Å; A89-W99 HydrophobicContact CB-CZ3 4.41Å; F96-W99 HydrophobicContact CB-CZ2 3.66Å; F96-W99 HydrophobicContact CD1-CZ2 4.45Å; F96-W99 HydrophobicContact CD2-CH2 4.43Å; F96-W99 AromaticContact CD2-CZ2 3.8Å; F96-W99 HydrophobicContact CD2-CZ2 3.8Å; F96-W99 AromaticContact CG-CZ2 3.73Å; F96-W99 HydrophobicContact CG-CZ2 3.73Å; F96-W99 PolarHBondContact O-NE1 3.1Å
100G91.8Very high82.2Confident25 Ų2591.2 Ų91.226%0.25843%0.428SS..  trans-72.4163.7167.400000111.8C88 G102C88-G100 PolarHBondContact O-N 2.61Å; G100-G102 PolarHBondContact O-N 2.73Å
101Q91.4Very high81.5Confident191 Ų19195.4 Ų95.489%0.89345%0.45SS*.  trans-63.2-13.6-179.4-66.1-65.1-32.600114.3
102G91.8Very high81.3Confident26 Ų26100.3 Ų100.327%0.26847%0.472SS..  trans84.5153.9-176.300000112.8Y86 G100Y86-G102 CarbonylContact O-C 3.56Å; Y86-G102 VanDerWaalsContact O-CA 3.22Å; Y86-G102 WeakPolarHBondContact O-CA 3.23Å; G100-G102 PolarHBondContact O-N 2.73Å
103T94.1Very high82.2Confident57 Ų57100.1 Ų100.135%0.3548%0.477SS..EExtended strand (participates in β ladder)trans-132127.7170.7-107.80000109.6L12 L85 Y86 V105L12-T103 HydrophobicContact CD1-CG2 4.4Å; L12-T103 HydrophobicContact CD2-CG2 3.76Å; L85-T103 WeakPolarHBondContact CA-O 3.25Å; Y86-T103 PolarHBondContact N-O 3.37Å; Y86-T103 PolarHBondContact O-N 2.98Å; T103-V105 HydrophobicContact CG2-CG2 4.11Å
104L93.9Very high83.3Confident82 Ų8292.9 Ų92.943%0.42946%0.457SS..EExtended strand (participates in β ladder)trans-77124.3172.2-177.565.3000109.2G1 G2 L85 T106G1-L104 WeakPolarHBondContact CA-O 3.31Å; G2-L104 PolarHBondContact N-O 3.47Å; L85-L104 HydrophobicContact CD2-CB 3.86Å; L85-L104 HydrophobicContact CD2-CD1 4.34Å; L85-L104 HydrophobicContact CG-CD1 4.29Å; L104-T106 HydrophobicContact CD1-CG2 4.33Å; L104-T106 HydrophobicContact CD2-CG2 3.96Å; L104-T106 HydrophobicContact CG-CG2 3.91Å
105V91.5Very high85.1Confident0 Ų080.9 Ų80.90%042%0.417CS..EExtended strand (participates in β ladder)trans-106.8129.8167.4178.10000107.6L10 L12 M75 T83 A84 Y86 T103L10-V105 HydrophobicContact CD2-CB 4.45Å; L10-V105 HydrophobicContact CD2-CG1 3.79Å; L10-V105 HydrophobicContact CD2-CG2 3.79Å; L12-V105 HydrophobicContact CD1-CG2 4.05Å; L12-V105 HydrophobicContact CD2-CG2 3.97Å; M75-V105 HydrophobicContact CE-CG1 4.05Å; M75-V105 HydrophobicContact CE-CG2 4.24Å; T83-V105 WeakPolarHBondContact CA-O 3.47Å; A84-V105 PolarHBondContact N-O 3.02Å; A84-V105 PolarHBondContact O-N 3.03Å; Y86-V105 HydrophobicContact CD2-CB 3.97Å; Y86-V105 HydrophobicContact CD2-CG2 3.57Å; Y86-V105 HydrophobicContact CE2-CB 3.75Å; Y86-V105 HydrophobicContact CE2-CG2 3.78Å; Y86-V105 HydrophobicContact CG-CG2 4.46Å; T103-V105 HydrophobicContact CG2-CG2 4.11Å
106T85.8Confident86.9Confident79 Ų7975.2 Ų75.249%0.48539%0.394SS..  trans-130.10176.955.30000110.1V4 T83 L104V4-T106 PolarHBondContact N-O 3.27Å; T83-T106 HydrophobicContact CG2-CG2 4.23Å; L104-T106 HydrophobicContact CD1-CG2 4.33Å; L104-T106 HydrophobicContact CD2-CG2 3.96Å; L104-T106 HydrophobicContact CG-CG2 3.91Å

Retrieved 106 of 106 residues in 29.5 ms (Link to these results)

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