X5J4V6_MOUSE Loading...

IgA heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4V6, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 91 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
1G65.1Low89.1Confident121 Ų12184.2 Ų84.2100%1.24756%0.562SS**  0169.5000000109.4
2G81Confident89.8Confident43 Ų4378.9 Ų78.944%0.44353%0.525SS..  trans-138.8152179.200000111.3
3L86.3Confident90.4Very high173 Ų17379.4 Ų79.491%0.90653%0.53SS*.  trans-81.9132170.2-166.491.8000108.4
4V91.7Very high91Very high49 Ų4975 Ų7530%0.29750%0.501SS..  trans-135.8143.317566.90000109.1L10 V78V4-L10 HydrophobicContact CG1-CB 4.29Å; V4-V78 HydrophobicContact CG1-CB 4.02Å; V4-V78 HydrophobicContact CG1-CG1 3.86Å; V4-V78 HydrophobicContact CG1-CG2 4.09Å
5Q90.2Very high91.4Very high144 Ų14475.5 Ų75.567%0.67351%0.513SS*.  trans-68.6149.2173.9-66.5-64.6-2100110.4G7 G8Q5-G7 PolarHBondContact O-N 3.33Å; Q5-G8 PolarHBondContact O-N 3.31Å
6P91.1Very high91.8Very high84 Ų8471.8 Ų71.855%0.54549%0.489SS..THydrogen-bonded Turntrans-51.1138.7171.3-26.635.1000111.9G8 V78P6-G8 VanDerWaalsContact C-N 3.27Å; P6-G8 PolarHBondContact O-N 2.98Å; P6-V78 CarbonylContact C-O 3.53Å; P6-V78 WeakPolarHBondContact CA-O 3.35Å
7G92.3Very high92.1Very high56 Ų5673.8 Ų73.858%0.57750%0.504SS*.THydrogen-bonded Turntrans86-15.5-173.800000114.6Q5 V78Q5-G7 PolarHBondContact O-N 3.33Å; G7-V78 PolarHBondContact N-O 3.28Å
8G94.8Very high92.3Very high25 Ų2574.7 Ų74.726%0.25853%0.528SS..  trans-74.3-176.1176.700000114.1Q5 P6 K77 V78Q5-G8 PolarHBondContact O-N 3.31Å; P6-G8 VanDerWaalsContact C-N 3.27Å; P6-G8 PolarHBondContact O-N 2.98Å; G8-K77 PolarHBondContact O-N 2.76Å; G8-K77 VanDerWaalsContact O-N 3.12Å; G8-V78 WeakPolarHBondContact O-CG2 3.22Å; G8-V78 PolarHBondContact O-N 3.04Å
9S95.5Very high92.5Very high75 Ų7573.6 Ų73.652%0.52451%0.513SS..  trans-126.4145.8177.9-60.80000111M75S9-M75 CarbonylContact C-O 3.59Å; S9-M75 WeakPolarHBondContact CA-O 3.42Å; S9-M75 WeakPolarHBondContact CB-O 3.31Å
10L95.4Very high92.7Very high42 Ų4274 Ų7422%0.2251%0.509CS..EExtended strand (participates in β ladder)trans-138.6143.7179.118064.4000109.5V4 L12 M75V4-L10 HydrophobicContact CG1-CB 4.29Å; L10-L12 HydrophobicContact CD2-CD2 3.75Å; L10-L12 HydrophobicContact CD2-CG 4.46Å; L10-L12 HydrophobicContact CG-CD2 4.06Å; L10-M75 PolarHBondContact N-O 3.27Å; L10-M75 PolarHBondContact O-N 2.91Å
11K96.9Very high92.9Very high114 Ų11470.5 Ų70.550%0.49648%0.484SS..EExtended strand (participates in β ladder)trans-116.5121.2170.2-173.7173.5179.2173.60109.6Y72 L73K11-Y72 VanDerWaalsContact CE-CD1 3.47Å; K11-L73 CarbonylContact C-O 3.56Å; K11-L73 WeakPolarHBondContact CA-O 3.3Å
12L97.7Very high94.4Very high21 Ų2166.8 Ų66.811%0.1144%0.44CS..EExtended strand (participates in β ladder)trans-94.8149.1171.3-55.6-179000109.8L10 W28 Y72 L73 M75 Y86L10-L12 HydrophobicContact CD2-CD2 3.75Å; L10-L12 HydrophobicContact CD2-CG 4.46Å; L10-L12 HydrophobicContact CG-CD2 4.06Å; L12-W28 HydrophobicContact CB-CH2 3.82Å; L12-W28 HydrophobicContact CB-CZ2 4.31Å; L12-W28 HydrophobicContact CB-CZ3 4.38Å; L12-W28 HydrophobicContact CD1-CZ3 4.3Å; L12-Y72 VanDerWaalsContact O-CA 3.25Å; L12-Y72 WeakPolarHBondContact O-CA 3.37Å; L12-L73 HydrophobicContact CB-CB 4.29Å; L12-L73 HydrophobicContact CD1-CD2 4.37Å; L12-L73 PolarHBondContact N-O 2.81Å; L12-L73 PolarHBondContact O-N 2.85Å; L12-M75 HydrophobicContact CD1-SD 4.11Å; L12-M75 HydrophobicContact CG-SD 4.36Å; L12-Y86 HydrophobicContact CD1-CD1 3.8Å; L12-Y86 HydrophobicContact CD1-CD2 4.11Å; L12-Y86 HydrophobicContact CD1-CE1 4.48Å; L12-Y86 HydrophobicContact CD1-CG 3.58Å
13S98.1Very high95.2Very high85 Ų8573.8 Ų73.859%0.59445%0.453SS*.EExtended strand (participates in β ladder)trans-130.2141.6172.259.40000110.3L71S13-L71 CarbonylContact C-O 3.51Å; S13-L71 WeakPolarHBondContact CA-O 3.39Å
14C97.9Very high95.7Very high18 Ų1869.9 Ų69.912%0.12243%0.426CS..EExtended strand (participates in β ladder)trans-128.5113.3171.9162.50000109.1W28 T70 L71 C88C14-W28 HydrophobicContact CB-CH2 3.98Å; C14-W28 HydrophobicContact CB-CZ2 4.23Å; C14-T70 CarbonylContact O-C 3.56Å; C14-T70 VanDerWaalsContact O-CA 3.31Å; C14-T70 WeakPolarHBondContact O-CA 3.32Å; C14-L71 HydrophobicContact CB-CB 4.44Å; C14-L71 PolarHBondContact N-O 3.11Å; C14-L71 PolarHBondContact O-N 2.75Å; C14-C88 HydrophobicContact CB-CB 3.47Å; C14-C88 VanDerWaalsContact CB-CB 3.47Å; C14-C88 WeakPolarHBondContact CB-SG 3.33Å; C14-C88 WeakPolarHBondContact SG-CB 3.32Å; C14-C88 CovalentContact SG-SG 2.01Å; C14-C88 PolarHBondContact SG-SG 3.13Å
15A97.8Very high96Very high82 Ų8271 Ų7168%0.67843%0.425SS*.EExtended strand (participates in β ladder)trans-87128.6173.500000109.6
16A97Very high96.4Very high17 Ų1764.3 Ų64.314%0.1439%0.394CS..  trans-96.5148.2177.500000111.2F19 F21 N69A16-F19 HydrophobicContact CB-CE1 3.75Å; A16-F19 HydrophobicContact CB-CE2 4.35Å; A16-F19 HydrophobicContact CB-CZ 3.51Å; A16-F21 HydrophobicContact CB-CB 4.39Å; A16-F21 HydrophobicContact CB-CD2 3.55Å; A16-F21 HydrophobicContact CB-CE2 4.23Å; A16-F21 HydrophobicContact CB-CG 4.34Å; A16-N69 PolarHBondContact N-O 3.21Å
17S96.8Very high96.8Very high105 Ų10560.9 Ų60.973%0.73437%0.373SS*.  trans-147159.8173.360.90000110F19S17-F19 VanDerWaalsContact C-N 3.34Å; S17-F19 WeakPolarHBondContact O-CD1 3.27Å; S17-F19 PolarHBondContact O-N 2.79Å
18G96.4Very high97.1Very high91 Ų9158.6 Ų58.694%0.93835%0.346SS*.SBendtrans80.86.4177.700000115.7
19F95.2Very high97.2Very high54 Ų5458.4 Ų58.424%0.23734%0.34CS..SBendtrans-155.3163.8172.264.2-83.1000111.2A16 S17 F21 Y24 M26 R90A16-F19 HydrophobicContact CB-CE1 3.75Å; A16-F19 HydrophobicContact CB-CE2 4.35Å; A16-F19 HydrophobicContact CB-CZ 3.51Å; S17-F19 VanDerWaalsContact C-N 3.34Å; S17-F19 WeakPolarHBondContact O-CD1 3.27Å; S17-F19 PolarHBondContact O-N 2.79Å; F19-F21 HydrophobicContact CE2-CB 4.22Å; F19-F21 HydrophobicContact CE2-CD2 4.25Å; F19-F21 HydrophobicContact CZ-CD2 4.37Å; F19-F21 PolarHBondContact O-N 3.09Å; F19-Y24 AromaticContact CD2-CD2 3.83Å; F19-Y24 HydrophobicContact CD2-CD2 3.83Å; F19-Y24 HydrophobicContact CD2-CE2 4.19Å; F19-Y24 HydrophobicContact CE2-CD2 4.33Å; F19-M26 HydrophobicContact CE2-SD 4.11Å; F19-M26 HydrophobicContact CZ-CE 4.23Å; F19-M26 HydrophobicContact CZ-SD 4.27Å; F19-R90 VanDerWaalsContact CD2-CD 3.45Å; F19-R90 HydrophobicContact CD2-CG 4.24Å; F19-R90 HydrophobicContact CE2-CB 4.34Å; F19-R90 VanDerWaalsContact CE2-CD 3.41Å; F19-R90 HydrophobicContact CE2-CG 3.7Å; F19-R90 HydrophobicContact CZ-CB 4.18Å; F19-R90 HydrophobicContact CZ-CG 4.05Å
20D96.3Very high97.3Very high81 Ų8156.3 Ų56.343%0.43332%0.321SS..  trans-76.290.1173.1-176-6.9000110.4S22 R23 Y24D20-S22 PolarHBondContact O-N 2.87Å; D20-S22 VanDerWaalsContact O-N 3.11Å; D20-S22 WeakPolarHBondContact OD1-CB 3.25Å; D20-S22 PolarHBondContact OD1-N 3.49Å; D20-S22 VanDerWaalsContact OD1-N 3.17Å; D20-S22 PolarHBondContact OD1-OG 3.07Å; D20-R23 HydrophobicContact CB-CG 4.33Å; D20-R23 PolarHBondContact O-N 3.47Å; D20-R23 VanDerWaalsContact O-N 3.15Å; D20-R23 WeakPolarHBondContact OD2-CD 3.13Å; D20-R23 VanDerWaalsContact OD2-CG 3.25Å; D20-R23 WeakPolarHBondContact OD2-CG 3.49Å; D20-Y24 VanDerWaalsContact O-CD2 3.22Å; D20-Y24 WeakPolarHBondContact O-CD2 3.43Å
21F97.5Very high97.4Very high0 Ų057.6 Ų57.60%033%0.326CS..G310 helixtrans-51.4-35.3-178.7177.4-95.9000113.1A16 F19 R23 Y24 M26 R64 N66 N69 L71A16-F21 HydrophobicContact CB-CB 4.39Å; A16-F21 HydrophobicContact CB-CD2 3.55Å; A16-F21 HydrophobicContact CB-CE2 4.23Å; A16-F21 HydrophobicContact CB-CG 4.34Å; F19-F21 HydrophobicContact CE2-CB 4.22Å; F19-F21 HydrophobicContact CE2-CD2 4.25Å; F19-F21 HydrophobicContact CZ-CD2 4.37Å; F19-F21 PolarHBondContact O-N 3.09Å; F21-R23 PolarHBondContact O-N 2.87Å; F21-R23 VanDerWaalsContact O-N 3.14Å; F21-Y24 PolarHBondContact O-N 2.82Å; F21-M26 HydrophobicContact CD2-CE 4.21Å; F21-M26 HydrophobicContact CD2-CG 4.08Å; F21-M26 HydrophobicContact CD2-SD 3.94Å; F21-M26 HydrophobicContact CE2-CE 3.91Å; F21-M26 HydrophobicContact CE2-CG 3.55Å; F21-M26 HydrophobicContact CE2-SD 3.89Å; F21-M26 HydrophobicContact CZ-CG 3.96Å; F21-R64 HydrophobicContact CE1-CB 4.11Å; F21-R64 HydrophobicContact CZ-CB 4.11Å; F21-R64 PolarHBondContact O-NH2 3.24Å; F21-N66 WeakPolarHBondContact CE1-OD1 3.41Å; F21-N69 HydrophobicContact CB-CB 3.91Å; F21-N69 WeakPolarHBondContact CB-OD1 3.5Å; F21-N69 HydrophobicContact CD1-CB 4.49Å; F21-N69 HydrophobicContact CG-CB 4.17Å; F21-L71 HydrophobicContact CE2-CB 4.24Å; F21-L71 HydrophobicContact CZ-CB 4.15Å
22S96.9Very high97.4Very high44 Ų4452.9 Ų52.931%0.30831%0.308SS..G310 helixtrans-64.9-18.9-175.176.50000113.7D20 P45D20-S22 PolarHBondContact O-N 2.87Å; D20-S22 VanDerWaalsContact O-N 3.11Å; D20-S22 WeakPolarHBondContact OD1-CB 3.25Å; D20-S22 PolarHBondContact OD1-N 3.49Å; D20-S22 VanDerWaalsContact OD1-N 3.17Å; D20-S22 PolarHBondContact OD1-OG 3.07Å; S22-P45 VanDerWaalsContact O-CB 3.25Å; S22-P45 WeakPolarHBondContact O-CB 3.33Å
23R97.2Very high97.3Very high190 Ų19057.3 Ų57.372%0.71734%0.338SS*.G310 helixtrans-97.1-9.1-174.3-59.9-171.585.9172.69.6114.7D20 F21D20-R23 HydrophobicContact CB-CG 4.33Å; D20-R23 PolarHBondContact O-N 3.47Å; D20-R23 VanDerWaalsContact O-N 3.15Å; D20-R23 WeakPolarHBondContact OD2-CD 3.13Å; D20-R23 VanDerWaalsContact OD2-CG 3.25Å; D20-R23 WeakPolarHBondContact OD2-CG 3.49Å; F21-R23 PolarHBondContact O-N 2.87Å; F21-R23 VanDerWaalsContact O-N 3.14Å
24Y97.9Very high97.2Very high90 Ų9057.7 Ų57.735%0.35336%0.356SS..SBendtrans-111.5150.7-174.3-64.3-88.4000112.6F19 D20 F21 R64 R90 N91F19-Y24 AromaticContact CD2-CD2 3.83Å; F19-Y24 HydrophobicContact CD2-CD2 3.83Å; F19-Y24 HydrophobicContact CD2-CE2 4.19Å; F19-Y24 HydrophobicContact CE2-CD2 4.33Å; D20-Y24 VanDerWaalsContact O-CD2 3.22Å; D20-Y24 WeakPolarHBondContact O-CD2 3.43Å; F21-Y24 PolarHBondContact O-N 2.82Å; Y24-R64 PolarHBondContact O-NH1 3.02Å; Y24-R90 HydrophobicContact CD1-CG 3.98Å; Y24-R90 HydrophobicContact CD2-CG 4.29Å; Y24-R90 HydrophobicContact CG-CG 3.67Å; Y24-N91 VanDerWaalsContact CD1-O 3.29Å; Y24-N91 WeakPolarHBondContact CD1-O 3.35Å
25W98.3Very high97.1Very high72 Ų7262.6 Ų62.627%0.27338%0.375SS..  trans-66.9140.9160.2-73.467.5000109.2E42 I43 N44 M49 N91W25-E42 HydrophobicContact CE3-CB 4.26Å; W25-E42 HydrophobicContact CE3-CG 3.47Å; W25-E42 VanDerWaalsContact CE3-CG 3.47Å; W25-E42 HydrophobicContact CZ3-CG 3.59Å; W25-I43 WeakPolarHBondContact CA-O 3.01Å; W25-N44 HydrophobicContact CD2-CB 3.72Å; W25-N44 VanDerWaalsContact CE2-CB 3.43Å; W25-N44 HydrophobicContact CE3-CB 3.97Å; W25-N44 HydrophobicContact CG-CB 4.43Å; W25-N44 HydrophobicContact CH2-CB 3.78Å; W25-N44 HydrophobicContact CZ2-CB 3.47Å; W25-N44 VanDerWaalsContact CZ2-CB 3.47Å; W25-N44 HydrophobicContact CZ3-CB 4Å; W25-M49 HydrophobicContact CH2-CB 4.25Å; W25-M49 HydrophobicContact CH2-CG 4.09Å; W25-M49 HydrophobicContact CH2-SD 3.75Å; W25-M49 HydrophobicContact CZ2-SD 4.49Å; W25-N91 HydrophobicContact CB-CB 4.06Å; W25-N91 PolarHBondContact O-N 3.23Å; W25-N91 VanDerWaalsContact O-N 3.16Å
26M98.6Very high97Very high4 Ų461.1 Ų61.12%0.0237%0.367CS..EExtended strand (participates in β ladder)trans-125.3127.1-178.1-62.5-57.3-52.600109.4F19 F21 E42 I43 L71 A89 R90F19-M26 HydrophobicContact CE2-SD 4.11Å; F19-M26 HydrophobicContact CZ-CE 4.23Å; F19-M26 HydrophobicContact CZ-SD 4.27Å; F21-M26 HydrophobicContact CD2-CE 4.21Å; F21-M26 HydrophobicContact CD2-CG 4.08Å; F21-M26 HydrophobicContact CD2-SD 3.94Å; F21-M26 HydrophobicContact CE2-CE 3.91Å; F21-M26 HydrophobicContact CE2-CG 3.55Å; F21-M26 HydrophobicContact CE2-SD 3.89Å; F21-M26 HydrophobicContact CZ-CG 3.96Å; M26-E42 CarbonylContact O-C 3.45Å; M26-E42 VanDerWaalsContact O-CA 3.22Å; M26-E42 WeakPolarHBondContact O-CA 3.42Å; M26-I43 HydrophobicContact CB-CG2 4.29Å; M26-I43 PolarHBondContact N-O 3.34Å; M26-I43 PolarHBondContact O-N 2.87Å; M26-L71 HydrophobicContact CB-CD1 3.77Å; M26-L71 HydrophobicContact CB-CD2 3.95Å; M26-L71 HydrophobicContact CB-CG 4.37Å; M26-A89 WeakPolarHBondContact CA-O 3.18Å; M26-R90 HydrophobicContact CE-CB 4.18Å; M26-R90 HydrophobicContact SD-CB 4.05Å; M26-R90 HydrophobicContact SD-CG 3.88Å
27S98.4Very high97Very high13 Ų1366.1 Ų66.19%0.09139%0.391CS..EExtended strand (participates in β ladder)trans-108.9150.7-176.7-74.80000111.8W39 G41 E42 C88 A89S27-W39 PolarHBondContact OG-NE1 2.8Å; S27-G41 WeakPolarHBondContact CA-O 3.13Å; S27-E42 WeakPolarHBondContact OG-CB 3.38Å; S27-C88 CarbonylContact O-C 3.6Å; S27-C88 VanDerWaalsContact O-CA 3.29Å; S27-C88 WeakPolarHBondContact O-CA 3.43Å; S27-A89 PolarHBondContact N-O 2.94Å; S27-A89 PolarHBondContact O-N 3.14Å
28W98.4Very high97Very high7 Ų763.7 Ų63.73%0.02737%0.368CS..EExtended strand (participates in β ladder)trans-104.3135.9159.1-78.499.9000110.1L12 C14 I40 G41 L71 Y72 L73 Y87L12-W28 HydrophobicContact CB-CH2 3.82Å; L12-W28 HydrophobicContact CB-CZ2 4.31Å; L12-W28 HydrophobicContact CB-CZ3 4.38Å; L12-W28 HydrophobicContact CD1-CZ3 4.3Å; C14-W28 HydrophobicContact CB-CH2 3.98Å; C14-W28 HydrophobicContact CB-CZ2 4.23Å; W28-I40 HydrophobicContact CB-CB 4Å; W28-I40 HydrophobicContact CB-CD1 4.07Å; W28-I40 HydrophobicContact CB-CG2 4.34Å; W28-I40 WeakPolarHBondContact O-CB 3.29Å; W28-I40 PolarHBondContact O-N 2.87Å; W28-G41 PolarHBondContact N-O 2.96Å; W28-L71 HydrophobicContact CD2-CD2 4.23Å; W28-L71 HydrophobicContact CG-CD2 4.2Å; W28-L71 HydrophobicContact CZ2-CD2 4.24Å; W28-L71 HydrophobicContact CZ2-CG 4.29Å; W28-L71 VanDerWaalsContact NE1-CD2 3.26Å; W28-Y72 PolarHBondContact NE1-O 2.68Å; W28-L73 HydrophobicContact CD2-CB 3.89Å; W28-L73 HydrophobicContact CD2-CD2 4.18Å; W28-L73 HydrophobicContact CE3-CD2 4.41Å; W28-L73 HydrophobicContact CG-CB 4.19Å; W28-L73 HydrophobicContact CG-CD1 4.21Å; W28-L73 HydrophobicContact CG-CD2 4.23Å; W28-L73 HydrophobicContact CG-CG 4.46Å; W28-L73 HydrophobicContact CZ2-CB 3.87Å; W28-Y87 WeakPolarHBondContact CA-O 3.25Å
29V98.1Very high97.1Very high22 Ų2263.9 Ų63.913%0.13334%0.341CS..EExtended strand (participates in β ladder)trans-130.8144.7176.7-175.60000107.6L37 E38 Y87V29-L37 HydrophobicContact CG1-CB 3.85Å; V29-L37 HydrophobicContact CG1-CD2 3.84Å; V29-L37 HydrophobicContact CG1-CG 4.35Å; V29-E38 CarbonylContact C-O 3.57Å; V29-E38 WeakPolarHBondContact CA-O 3.46Å; V29-E38 WeakPolarHBondContact CG1-O 3.33Å; V29-Y87 PolarHBondContact N-O 2.63Å; V29-Y87 PolarHBondContact O-N 2.73Å
30R97.1Very high97.2Very high30 Ų3061.3 Ų61.311%0.11333%0.329CS..EExtended strand (participates in β ladder)trans-125.8157.8172.868.4178-171.6-173.61112.6E38 I40 D82 A84 L85 Y86R30-E38 HydrophobicContact CG-CB 4Å; R30-E38 IonicContact CZ-OE2 3.43Å; R30-E38 PolarHBondContact N-O 3.45Å; R30-E38 IonicContact NE-OE2 2.87Å; R30-E38 PolarHBondContact NE-OE2 3Å; R30-E38 IonicContact NH2-OE2 3.09Å; R30-E38 PolarHBondContact NH2-OE2 3.44Å; R30-E38 VanDerWaalsContact NH2-OE2 3.09Å; R30-E38 PolarHBondContact O-N 2.79Å; R30-I40 HydrophobicContact CB-CD1 3.87Å; R30-I40 HydrophobicContact CB-CG1 4.44Å; R30-I40 HydrophobicContact CG-CD1 4.03Å; R30-I40 HydrophobicContact CG-CG1 4.1Å; R30-D82 IonicContact NH1-OD1 3.02Å; R30-D82 PolarHBondContact NH1-OD1 2.65Å; R30-A84 HydrophobicContact CB-CB 3.87Å; R30-A84 HydrophobicContact CG-CB 4.35Å; R30-L85 CarbonylContact C-O 3.43Å; R30-L85 WeakPolarHBondContact CA-O 3.36Å; R30-L85 WeakPolarHBondContact CB-O 3.41Å; R30-Y86 HydrophobicContact CB-CD1 4.09Å; R30-Y86 HydrophobicContact CB-CE1 4.05Å; R30-Y86 HydrophobicContact CB-CG 4.37Å
31Q97.8Very high97.3Very high70 Ų7057.4 Ų57.433%0.32731%0.309SS..EExtended strand (participates in β ladder)trans-136.4107.6174.4-168.9177.922.200109.9K35 L37 A84 L85 Y87Q31-K35 WeakPolarHBondContact CG-O 3.35Å; Q31-K35 PolarHBondContact NE2-O 2.86Å; Q31-L37 HydrophobicContact CB-CD2 4.13Å; Q31-A84 WeakPolarHBondContact O-CA 3.44Å; Q31-A84 WeakPolarHBondContact O-CB 3.5Å; Q31-L85 PolarHBondContact N-O 3.22Å; Q31-L85 PolarHBondContact O-N 2.78Å; Q31-Y87 HydrophobicContact CB-CE2 3.95Å; Q31-Y87 PolarHBondContact OE1-OH 3.17Å
32A96.8Very high97.3Very high14 Ų1459.1 Ų59.112%0.11632%0.317CS..  trans-75.7154.5172.400000110.4G34 K35 A84A32-G34 PolarHBondContact O-N 2.69Å; A32-K35 HydrophobicContact CB-CB 4.21Å; A32-K35 HydrophobicContact CB-CD 4.01Å; A32-K35 HydrophobicContact CB-CG 4.14Å; A32-K35 PolarHBondContact O-N 3.09Å; A32-A84 HydrophobicContact CB-CB 4.37Å
33P95.8Very high97.4Very high114 Ų11457.1 Ų57.174%0.7430%0.303SS*.THydrogen-bonded Turntrans-52.6128.3175.1-25.934.9000111.8K35P33-K35 PolarHBondContact O-N 2.92Å
34G96.2Very high97.4Very high94 Ų9448.8 Ų48.897%0.96927%0.272SS*.THydrogen-bonded Turntrans73.55.1-17900000115.6A32A32-G34 PolarHBondContact O-N 2.69Å
35K95.4Very high97.5Very high120 Ų12046.2 Ų46.252%0.52227%0.266SS..  trans-111.1160.6176-61.9-162.5-177.7179.40112.5Q31 A32 P33 E38Q31-K35 WeakPolarHBondContact CG-O 3.35Å; Q31-K35 PolarHBondContact NE2-O 2.86Å; A32-K35 HydrophobicContact CB-CB 4.21Å; A32-K35 HydrophobicContact CB-CD 4.01Å; A32-K35 HydrophobicContact CB-CG 4.14Å; A32-K35 PolarHBondContact O-N 3.09Å; P33-K35 PolarHBondContact O-N 2.92Å; K35-E38 WeakPolarHBondContact CD-OE1 3.39Å; K35-E38 IonicContact NZ-OE1 3.72Å
36G96Very high97.4Very high51 Ų5148.1 Ų48.153%0.52628%0.282SS..  trans-71.7-177.6168.400000112.8
37L96.8Very high97.3Very high122 Ų12250.3 Ų50.364%0.63930%0.298SS*.  trans-70.2128173.2-67.8170.3000110.3V29 Q31 Y87V29-L37 HydrophobicContact CG1-CB 3.85Å; V29-L37 HydrophobicContact CG1-CD2 3.84Å; V29-L37 HydrophobicContact CG1-CG 4.35Å; Q31-L37 HydrophobicContact CB-CD2 4.13Å; L37-Y87 HydrophobicContact CD2-CD2 4.21Å; L37-Y87 HydrophobicContact CD2-CE2 4.15Å
38E96.9Very high97.3Very high55 Ų5559.1 Ų59.126%0.25733%0.331SS..EExtended strand (participates in β ladder)trans-113.3119.3176.2-63.6179.5170.400109V29 R30 K35V29-E38 CarbonylContact C-O 3.57Å; V29-E38 WeakPolarHBondContact CA-O 3.46Å; V29-E38 WeakPolarHBondContact CG1-O 3.33Å; R30-E38 HydrophobicContact CG-CB 4Å; R30-E38 IonicContact CZ-OE2 3.43Å; R30-E38 PolarHBondContact N-O 3.45Å; R30-E38 IonicContact NE-OE2 2.87Å; R30-E38 PolarHBondContact NE-OE2 3Å; R30-E38 IonicContact NH2-OE2 3.09Å; R30-E38 PolarHBondContact NH2-OE2 3.44Å; R30-E38 VanDerWaalsContact NH2-OE2 3.09Å; R30-E38 PolarHBondContact O-N 2.79Å; K35-E38 WeakPolarHBondContact CD-OE1 3.39Å; K35-E38 IonicContact NZ-OE1 3.72Å
39W97.6Very high97.2Very high94 Ų9462.9 Ų62.936%0.35635%0.35SS..EExtended strand (participates in β ladder)trans-71.9135.1174.9-178.285.1000110.8S27 E42 N51 T53S27-W39 PolarHBondContact OG-NE1 2.8Å; W39-E42 HydrophobicContact CZ2-CB 3.88Å; W39-E42 HydrophobicContact CZ2-CG 3.72Å; W39-N51 HydrophobicContact CH2-CB 3.72Å; W39-N51 HydrophobicContact CZ2-CB 4.27Å; W39-T53 VanDerWaalsContact CE3-OG1 3.27Å; W39-T53 PolarHBondContact O-OG1 3.16Å
40I97.4Very high97.2Very high0 Ų064.8 Ų64.80%036%0.358CS..EExtended strand (participates in β ladder)trans-96.9-46.1-179.8-68.4167.3000110.8W28 R30 Y52 T53 L56 F60 L73 Y86W28-I40 HydrophobicContact CB-CB 4Å; W28-I40 HydrophobicContact CB-CD1 4.07Å; W28-I40 HydrophobicContact CB-CG2 4.34Å; W28-I40 WeakPolarHBondContact O-CB 3.29Å; W28-I40 PolarHBondContact O-N 2.87Å; R30-I40 HydrophobicContact CB-CD1 3.87Å; R30-I40 HydrophobicContact CB-CG1 4.44Å; R30-I40 HydrophobicContact CG-CD1 4.03Å; R30-I40 HydrophobicContact CG-CG1 4.1Å; I40-Y52 WeakPolarHBondContact O-CA 2.97Å; I40-T53 PolarHBondContact O-N 2.9Å; I40-L56 HydrophobicContact CB-CD1 4.16Å; I40-L56 HydrophobicContact CG1-CD1 3.93Å; I40-L56 HydrophobicContact CG2-CD1 3.9Å; I40-F60 HydrophobicContact CG2-CD2 3.89Å; I40-L73 HydrophobicContact CD1-CD2 4.15Å; I40-L73 HydrophobicContact CG2-CD1 4.33Å; I40-Y86 HydrophobicContact CD1-CD1 3.67Å; I40-Y86 HydrophobicContact CD1-CE1 3.5Å
41G98Very high97.2Very high0 Ų066.3 Ų66.30%037%0.369CS..EExtended strand (participates in β ladder)trans166.1170.1-169.600000111.6S27 W28 N51S27-G41 WeakPolarHBondContact CA-O 3.13Å; W28-G41 PolarHBondContact N-O 2.96Å; G41-N51 CarbonylContact C-O 3.51Å; G41-N51 WeakPolarHBondContact CA-O 3.46Å
42E98.4Very high97.2Very high36 Ų3665 Ų6517%0.16836%0.361CS..EExtended strand (participates in β ladder)trans-145.7157.3178.973.2-174.2152.200111.4W25 M26 S27 W39 I50 N51W25-E42 HydrophobicContact CE3-CB 4.26Å; W25-E42 HydrophobicContact CE3-CG 3.47Å; W25-E42 VanDerWaalsContact CE3-CG 3.47Å; W25-E42 HydrophobicContact CZ3-CG 3.59Å; M26-E42 CarbonylContact O-C 3.45Å; M26-E42 VanDerWaalsContact O-CA 3.22Å; M26-E42 WeakPolarHBondContact O-CA 3.42Å; S27-E42 WeakPolarHBondContact OG-CB 3.38Å; W39-E42 HydrophobicContact CZ2-CB 3.88Å; W39-E42 HydrophobicContact CZ2-CG 3.72Å; E42-I50 WeakPolarHBondContact O-CA 3.34Å; E42-I50 VanDerWaalsContact O-CG2 3.25Å; E42-I50 WeakPolarHBondContact O-CG2 3.03Å; E42-N51 HydrophobicContact CG-CB 4.14Å; E42-N51 PolarHBondContact N-O 2.9Å; E42-N51 PolarHBondContact O-N 2.89Å; E42-N51 PolarHBondContact OE1-ND2 2.98Å
43I98.6Very high97.1Very high2 Ų266.5 Ų66.51%0.0137%0.369CS..EExtended strand (participates in β ladder)trans-129135.1177.8-174.7160.6000110.1W25 M26 I50 I62 R64 L71W25-I43 WeakPolarHBondContact CA-O 3.01Å; M26-I43 HydrophobicContact CB-CG2 4.29Å; M26-I43 PolarHBondContact N-O 3.34Å; M26-I43 PolarHBondContact O-N 2.87Å; I43-I50 HydrophobicContact CB-CG1 4.48Å; I43-I50 HydrophobicContact CB-CG2 4.44Å; I43-I50 HydrophobicContact CD1-CD1 3.9Å; I43-I50 HydrophobicContact CD1-CG1 4Å; I43-I50 HydrophobicContact CG1-CD1 4.47Å; I43-I50 HydrophobicContact CG1-CG1 4.01Å; I43-I62 HydrophobicContact CB-CG2 3.84Å; I43-I62 HydrophobicContact CG2-CG2 3.61Å; I43-R64 HydrophobicContact CD1-CG 4Å; I43-R64 HydrophobicContact CG1-CG 4.43Å; I43-R64 HydrophobicContact CG2-CB 4.46Å; I43-L71 HydrophobicContact CG2-CD1 3.55Å
44N98.1Very high96.8Very high15 Ų1566 Ų668%0.0837%0.366CS..  trans-77.2166.3178.677.7-28.2000112W25 D46 S47 Y48 M49 R64W25-N44 HydrophobicContact CD2-CB 3.72Å; W25-N44 VanDerWaalsContact CE2-CB 3.43Å; W25-N44 HydrophobicContact CE3-CB 3.97Å; W25-N44 HydrophobicContact CG-CB 4.43Å; W25-N44 HydrophobicContact CH2-CB 3.78Å; W25-N44 HydrophobicContact CZ2-CB 3.47Å; W25-N44 VanDerWaalsContact CZ2-CB 3.47Å; W25-N44 HydrophobicContact CZ3-CB 4Å; N44-D46 PolarHBondContact ND2-OD1 2.95Å; N44-D46 PolarHBondContact O-N 3.12Å; N44-D46 PolarHBondContact OD1-OD1 2.85Å; N44-S47 PolarHBondContact O-N 3.31Å; N44-S47 VanDerWaalsContact O-N 3.17Å; N44-S47 WeakPolarHBondContact OD1-CA 3.25Å; N44-S47 PolarHBondContact OD1-N 3.47Å; N44-S47 VanDerWaalsContact OD1-N 3.14Å; N44-Y48 PolarHBondContact OD1-N 2.89Å; N44-M49 HydrophobicContact CB-CB 4.32Å; N44-M49 PolarHBondContact N-O 3.1Å; N44-M49 VanDerWaalsContact N-O 3.1Å; N44-M49 PolarHBondContact OD1-N 3.04Å; N44-M49 PolarHBondContact OD1-O 3.16Å; N44-M49 VanDerWaalsContact OD1-O 3.1Å; N44-R64 VanDerWaalsContact C-NH1 3.34Å; N44-R64 WeakPolarHBondContact O-CD 3.49Å; N44-R64 PolarHBondContact O-NH1 2.86Å
45P98.1Very high96.5Very high35 Ų3566.2 Ų66.223%0.22735%0.35CS..THydrogen-bonded Turntrans-43.6-47.8179.1-41.344.4000117.4S22 R64 N66S22-P45 VanDerWaalsContact O-CB 3.25Å; S22-P45 WeakPolarHBondContact O-CB 3.33Å; P45-R64 PolarHBondContact O-NE 2.83Å; P45-N66 PolarHBondContact O-ND2 3Å; P45-N66 VanDerWaalsContact O-ND2 3.13Å
46D96.6Very high96.3Very high112 Ų11260.8 Ų60.860%0.59933%0.327SS*.THydrogen-bonded Turntrans-92.61.6-174.661.315.6000113.2N44 Y48N44-D46 PolarHBondContact ND2-OD1 2.95Å; N44-D46 PolarHBondContact O-N 3.12Å; N44-D46 PolarHBondContact OD1-OD1 2.85Å; D46-Y48 PolarHBondContact O-N 3.17Å; D46-Y48 WeakPolarHBondContact OD1-CB 3.39Å; D46-Y48 PolarHBondContact OD1-N 3.4Å
47S97.1Very high96.1Very high51 Ų5164.8 Ų64.836%0.35733%0.329SS..SBendtrans62.812.8-177-47.50000115.2N44 R64N44-S47 PolarHBondContact O-N 3.31Å; N44-S47 VanDerWaalsContact O-N 3.17Å; N44-S47 WeakPolarHBondContact OD1-CA 3.25Å; N44-S47 PolarHBondContact OD1-N 3.47Å; N44-S47 VanDerWaalsContact OD1-N 3.14Å; S47-R64 WeakPolarHBondContact OG-CD 3.29Å; S47-R64 VanDerWaalsContact OG-CG 3.24Å; S47-R64 WeakPolarHBondContact OG-CG 3.29Å
48Y97.5Very high95.9Very high198 Ų19866.1 Ų66.178%0.77634%0.337SS*.SBendtrans-72-36.2177.1178.5-108.7000112.4N44 D46N44-Y48 PolarHBondContact OD1-N 2.89Å; D46-Y48 PolarHBondContact O-N 3.17Å; D46-Y48 WeakPolarHBondContact OD1-CB 3.39Å; D46-Y48 PolarHBondContact OD1-N 3.4Å
49M97.9Very high95.8Very high86 Ų8664.6 Ų64.642%0.42433%0.329SS..  trans-115.9128.2-177.5-167.6173.2-65.900110.9W25 N44W25-M49 HydrophobicContact CH2-CB 4.25Å; W25-M49 HydrophobicContact CH2-CG 4.09Å; W25-M49 HydrophobicContact CH2-SD 3.75Å; W25-M49 HydrophobicContact CZ2-SD 4.49Å; N44-M49 HydrophobicContact CB-CB 4.32Å; N44-M49 PolarHBondContact N-O 3.1Å; N44-M49 VanDerWaalsContact N-O 3.1Å; N44-M49 PolarHBondContact OD1-N 3.04Å; N44-M49 PolarHBondContact OD1-O 3.16Å; N44-M49 VanDerWaalsContact OD1-O 3.1Å
50I97.8Very high95.8Very high62 Ų6260.1 Ų60.132%0.31831%0.312SS..EExtended strand (participates in β ladder)trans-133119.6175-42.7178.7000108.8E42 I43 Y52 I62E42-I50 WeakPolarHBondContact O-CA 3.34Å; E42-I50 VanDerWaalsContact O-CG2 3.25Å; E42-I50 WeakPolarHBondContact O-CG2 3.03Å; I43-I50 HydrophobicContact CB-CG1 4.48Å; I43-I50 HydrophobicContact CB-CG2 4.44Å; I43-I50 HydrophobicContact CD1-CD1 3.9Å; I43-I50 HydrophobicContact CD1-CG1 4Å; I43-I50 HydrophobicContact CG1-CD1 4.47Å; I43-I50 HydrophobicContact CG1-CG1 4.01Å; I50-Y52 HydrophobicContact CB-CE2 3.84Å; I50-Y52 HydrophobicContact CG2-CD2 4.01Å; I50-Y52 HydrophobicContact CG2-CE1 4.42Å; I50-Y52 HydrophobicContact CG2-CE2 3.24Å; I50-Y52 VanDerWaalsContact CG2-CZ 3.48Å; I50-I62 HydrophobicContact CG2-CB 4.18Å
51N97.3Very high95.8Very high62 Ų6264.3 Ų64.333%0.33233%0.334SS..EExtended strand (participates in β ladder)trans-101.9147.7175.6-58.8-41.6000109.6W39 G41 E42W39-N51 HydrophobicContact CH2-CB 3.72Å; W39-N51 HydrophobicContact CZ2-CB 4.27Å; G41-N51 CarbonylContact C-O 3.51Å; G41-N51 WeakPolarHBondContact CA-O 3.46Å; E42-N51 HydrophobicContact CG-CB 4.14Å; E42-N51 PolarHBondContact N-O 2.9Å; E42-N51 PolarHBondContact O-N 2.89Å; E42-N51 PolarHBondContact OE1-ND2 2.98Å
52Y97.2Very high95.8Very high42 Ų4264.4 Ų64.417%0.16533%0.334CS..EExtended strand (participates in β ladder)trans-139.4151.7-178.8-69.3-90.8000111.1I40 I50 K57 F60 I62I40-Y52 WeakPolarHBondContact O-CA 2.97Å; I50-Y52 HydrophobicContact CB-CE2 3.84Å; I50-Y52 HydrophobicContact CG2-CD2 4.01Å; I50-Y52 HydrophobicContact CG2-CE1 4.42Å; I50-Y52 HydrophobicContact CG2-CE2 3.24Å; I50-Y52 VanDerWaalsContact CG2-CZ 3.48Å; Y52-K57 HydrophobicContact CD2-CB 4.45Å; Y52-K57 HydrophobicContact CD2-CG 3.97Å; Y52-K57 HydrophobicContact CG-CB 4.14Å; Y52-K57 HydrophobicContact CG-CG 4.17Å; Y52-F60 VanDerWaalsContact CE1-O 3.28Å; Y52-F60 WeakPolarHBondContact CE1-O 3.15Å; Y52-I62 HydrophobicContact CD1-CD1 4.29Å; Y52-I62 HydrophobicContact CE1-CB 4.44Å; Y52-I62 HydrophobicContact CE1-CD1 3.85Å; Y52-I62 HydrophobicContact CE1-CG1 3.79Å; Y52-I62 PolarHBondContact OH-N 3.1Å
53T95.3Very high95.8Very high45 Ų4564.6 Ų64.628%0.27634%0.34SS..  trans-65.7121.4158.2-67.90000108.4W39 I40 P55 L56W39-T53 VanDerWaalsContact CE3-OG1 3.27Å; W39-T53 PolarHBondContact O-OG1 3.16Å; I40-T53 PolarHBondContact O-N 2.9Å; T53-P55 VanDerWaalsContact C-CD 3.45Å; T53-P55 VanDerWaalsContact O-N 3.13Å; T53-L56 PolarHBondContact O-N 2.01Å
54P89.7Confident95.8Very high105 Ų10565.7 Ų65.768%0.68234%0.344SS*.G310 helixtrans-51-42.1-164.6-2832.4000116.4L56 K57P54-L56 PolarHBondContact O-N 2.79Å; P54-L56 VanDerWaalsContact O-N 3.09Å; P54-K57 PolarHBondContact O-N 2.85Å
55P88.2Confident95.8Very high97 Ų9766.9 Ų66.963%0.6335%0.35SS*.G310 helixtrans-62.9-16.7178.3-23.133.8000115.5T53T53-P55 VanDerWaalsContact C-CD 3.45Å; T53-P55 VanDerWaalsContact O-N 3.13Å
56L92.3Very high95.8Very high7 Ų768.1 Ų68.14%0.03735%0.354CS..G310 helixtrans-100.6-19.7-174-58.2-178.7000113I40 T53 P54 D58 R59 F60I40-L56 HydrophobicContact CB-CD1 4.16Å; I40-L56 HydrophobicContact CG1-CD1 3.93Å; I40-L56 HydrophobicContact CG2-CD1 3.9Å; T53-L56 PolarHBondContact O-N 2.01Å; P54-L56 PolarHBondContact O-N 2.79Å; P54-L56 VanDerWaalsContact O-N 3.09Å; L56-D58 PolarHBondContact O-N 3.01Å; L56-D58 VanDerWaalsContact O-N 3.16Å; L56-R59 PolarHBondContact O-N 2.78Å; L56-F60 HydrophobicContact CB-CD2 4.15Å; L56-F60 HydrophobicContact CB-CG 4.45Å; L56-F60 HydrophobicContact CD1-CD2 4.24Å; L56-F60 HydrophobicContact CD1-CE2 4.16Å; L56-F60 HydrophobicContact CD2-CD2 4.35Å; L56-F60 HydrophobicContact CD2-CE2 3.96Å; L56-F60 HydrophobicContact CD2-CZ 4.18Å; L56-F60 HydrophobicContact CG-CD2 4.48Å; L56-F60 HydrophobicContact CG-CE2 4.47Å; L56-F60 PolarHBondContact O-N 2.91Å
57K91.4Very high95.8Very high134 Ų13467.4 Ų67.458%0.58336%0.364SS*.THydrogen-bonded Turntrans-55.3-36-174-174177.1178.8179.90113.6Y52 P54 R59Y52-K57 HydrophobicContact CD2-CB 4.45Å; Y52-K57 HydrophobicContact CD2-CG 3.97Å; Y52-K57 HydrophobicContact CG-CB 4.14Å; Y52-K57 HydrophobicContact CG-CG 4.17Å; P54-K57 PolarHBondContact O-N 2.85Å; K57-R59 VanDerWaalsContact C-N 3.33Å
58D92.7Very high95.9Very high151 Ų15171.2 Ų71.281%0.80737%0.374SS*.THydrogen-bonded Turntrans-82.3-12.4-176.4-60.2-29000113.7L56L56-D58 PolarHBondContact O-N 3.01Å; L56-D58 VanDerWaalsContact O-N 3.16Å
59R95.5Very high95.9Very high22 Ų2264.8 Ų64.88%0.08335%0.353CS..THydrogen-bonded Turntrans-116.4-31.4-173-61.1-167.7-56.5116.31.1112.5L56 K57 S76 K77 D82L56-R59 PolarHBondContact O-N 2.78Å; K57-R59 VanDerWaalsContact C-N 3.33Å; R59-S76 PolarHBondContact O-N 3.49Å; R59-K77 PolarHBondContact NH1-O 2.88Å; R59-K77 VanDerWaalsContact NH1-O 3.1Å; R59-D82 IonicContact CZ-OD1 3.81Å; R59-D82 IonicContact CZ-OD2 3.4Å; R59-D82 IonicContact NH1-OD1 3.81Å; R59-D82 IonicContact NH1-OD2 2.68Å; R59-D82 PolarHBondContact NH1-OD2 3.43Å; R59-D82 IonicContact NH2-OD1 2.87Å; R59-D82 PolarHBondContact NH2-OD1 3.22Å; R59-D82 IonicContact NH2-OD2 3.22Å; R59-D82 PolarHBondContact NH2-OD2 3.04Å
60F96.8Very high95.9Very high1 Ų161.4 Ų61.40%0.00434%0.338CS..EExtended strand (participates in β ladder)trans-112.2135.7-173.6-66.36.3000110I40 Y52 L56 L73 Q74 M75 D82 Y86I40-F60 HydrophobicContact CG2-CD2 3.89Å; Y52-F60 VanDerWaalsContact CE1-O 3.28Å; Y52-F60 WeakPolarHBondContact CE1-O 3.15Å; L56-F60 HydrophobicContact CB-CD2 4.15Å; L56-F60 HydrophobicContact CB-CG 4.45Å; L56-F60 HydrophobicContact CD1-CD2 4.24Å; L56-F60 HydrophobicContact CD1-CE2 4.16Å; L56-F60 HydrophobicContact CD2-CD2 4.35Å; L56-F60 HydrophobicContact CD2-CE2 3.96Å; L56-F60 HydrophobicContact CD2-CZ 4.18Å; L56-F60 HydrophobicContact CG-CD2 4.48Å; L56-F60 HydrophobicContact CG-CE2 4.47Å; L56-F60 PolarHBondContact O-N 2.91Å; F60-L73 HydrophobicContact CB-CD1 4.06Å; F60-L73 HydrophobicContact CD2-CD1 4.33Å; F60-L73 HydrophobicContact CD2-CD2 4.29Å; F60-L73 HydrophobicContact CG-CD1 4.5Å; F60-Q74 CarbonylContact C-O 3.57Å; F60-Q74 VanDerWaalsContact CA-O 3.29Å; F60-Q74 WeakPolarHBondContact CA-O 3.42Å; F60-M75 HydrophobicContact CD1-CB 3.82Å; F60-M75 HydrophobicContact CD1-CG 3.81Å; F60-M75 HydrophobicContact CD2-CG 4.35Å; F60-M75 HydrophobicContact CE1-CB 3.81Å; F60-M75 HydrophobicContact CE1-CE 3.9Å; F60-M75 HydrophobicContact CE1-CG 3.85Å; F60-M75 HydrophobicContact CE2-CE 4.16Å; F60-M75 HydrophobicContact CE2-CG 4.35Å; F60-M75 HydrophobicContact CG-CG 4.12Å; F60-M75 HydrophobicContact CZ-CE 3.56Å; F60-M75 HydrophobicContact CZ-CG 4.14Å; F60-D82 HydrophobicContact CZ-CB 4.32Å; F60-Y86 HydrophobicContact CE2-CE1 4.45Å
61I97.7Very high96Very high87 Ų8758.4 Ų58.445%0.44632%0.322SS..EExtended strand (participates in β ladder)trans-121.6117.1178.3-58.7172.8000107.7Q74I61-Q74 HydrophobicContact CB-CB 4.3Å; I61-Q74 PolarHBondContact N-O 2.79Å; I61-Q74 PolarHBondContact O-N 3.19Å
62I98.3Very high96Very high2 Ų257.4 Ų57.41%0.0131%0.314CS..EExtended strand (participates in β ladder)trans-88.1133.2171.6-59173.2000108.2I43 I50 Y52 L71 Y72 L73I43-I62 HydrophobicContact CB-CG2 3.84Å; I43-I62 HydrophobicContact CG2-CG2 3.61Å; I50-I62 HydrophobicContact CG2-CB 4.18Å; Y52-I62 HydrophobicContact CD1-CD1 4.29Å; Y52-I62 HydrophobicContact CE1-CB 4.44Å; Y52-I62 HydrophobicContact CE1-CD1 3.85Å; Y52-I62 HydrophobicContact CE1-CG1 3.79Å; Y52-I62 PolarHBondContact OH-N 3.1Å; I62-L71 HydrophobicContact CG2-CD1 3.97Å; I62-Y72 WeakPolarHBondContact CA-O 3.49Å; I62-L73 HydrophobicContact CG1-CD1 3.67Å
63S98.4Very high96.1Very high41 Ų4155.4 Ų55.429%0.28731%0.306SS..EExtended strand (participates in β ladder)trans-145161.117353.90000110.2Y72S63-Y72 PolarHBondContact N-O 2.78Å; S63-Y72 VanDerWaalsContact N-O 3.1Å; S63-Y72 PolarHBondContact O-N 3.11Å
64R98.4Very high96.2Very high25 Ų2557 Ų579%0.09431%0.311CS..EExtended strand (participates in β ladder)trans-137.6152.4-177.962.3-175.9-67.5158.93.4111.3F21 Y24 I43 N44 P45 S47 N66 T70 L71F21-R64 HydrophobicContact CE1-CB 4.11Å; F21-R64 HydrophobicContact CZ-CB 4.11Å; F21-R64 PolarHBondContact O-NH2 3.24Å; Y24-R64 PolarHBondContact O-NH1 3.02Å; I43-R64 HydrophobicContact CD1-CG 4Å; I43-R64 HydrophobicContact CG1-CG 4.43Å; I43-R64 HydrophobicContact CG2-CB 4.46Å; N44-R64 VanDerWaalsContact C-NH1 3.34Å; N44-R64 WeakPolarHBondContact O-CD 3.49Å; N44-R64 PolarHBondContact O-NH1 2.86Å; P45-R64 PolarHBondContact O-NE 2.83Å; S47-R64 WeakPolarHBondContact OG-CD 3.29Å; S47-R64 VanDerWaalsContact OG-CG 3.24Å; S47-R64 WeakPolarHBondContact OG-CG 3.29Å; R64-N66 PolarHBondContact NE-OD1 2.8Å; R64-N66 PolarHBondContact NH2-OD1 3.04Å; R64-T70 CarbonylContact C-O 3.5Å; R64-T70 WeakPolarHBondContact CA-O 3.28Å; R64-L71 HydrophobicContact CB-CD1 4.16Å
65D98.2Very high96.5Very high40 Ų4052.2 Ų52.221%0.21428%0.279CS..EExtended strand (participates in β ladder)trans-125.5107.2170.5-176.9-24.2000108.3A67 K68 N69 T70 Y72D65-A67 WeakPolarHBondContact OD1-CB 3.37Å; D65-A67 PolarHBondContact OD1-N 2.93Å; D65-K68 HydrophobicContact CB-CB 4.18Å; D65-K68 PolarHBondContact O-N 2.83Å; D65-K68 PolarHBondContact OD1-N 3.06Å; D65-K68 WeakPolarHBondContact OD2-CD 3.25Å; D65-K68 WeakPolarHBondContact OD2-CE 3.43Å; D65-K68 VanDerWaalsContact OD2-CG 3.31Å; D65-K68 WeakPolarHBondContact OD2-CG 3.22Å; D65-K68 IonicContact OD2-NZ 2.73Å; D65-K68 PolarHBondContact OD2-NZ 2.92Å; D65-N69 PolarHBondContact O-N 2.99Å; D65-T70 PolarHBondContact N-O 3.14Å; D65-T70 PolarHBondContact O-N 2.84Å; D65-Y72 HydrophobicContact CB-CE2 3.89Å
66N97.9Very high96.9Very high60 Ų6049.3 Ų49.332%0.32126%0.261SS..THydrogen-bonded Turntrans-71.7-29.6-177.6-71.5-16.8000112.3F21 P45 R64 K68 N69F21-N66 WeakPolarHBondContact CE1-OD1 3.41Å; P45-N66 PolarHBondContact O-ND2 3Å; P45-N66 VanDerWaalsContact O-ND2 3.13Å; R64-N66 PolarHBondContact NE-OD1 2.8Å; R64-N66 PolarHBondContact NH2-OD1 3.04Å; N66-K68 VanDerWaalsContact C-N 3.28Å; N66-K68 PolarHBondContact O-N 3.11Å; N66-N69 PolarHBondContact O-N 2.85Å; N66-N69 PolarHBondContact O-OD1 2.8Å
67A97.3Very high97Very high97 Ų9756.2 Ų56.280%0.80229%0.291SS*.THydrogen-bonded Turntrans-70.7-29.9176.800000111.5D65D65-A67 WeakPolarHBondContact OD1-CB 3.37Å; D65-A67 PolarHBondContact OD1-N 2.93Å
68K97.9Very high97.1Very high131 Ų13150.5 Ų50.557%0.5727%0.267SS*.THydrogen-bonded Turntrans-97.21.9177.2-60.4-168.8-171.2100.70114.3D65 N66 T70D65-K68 HydrophobicContact CB-CB 4.18Å; D65-K68 PolarHBondContact O-N 2.83Å; D65-K68 PolarHBondContact OD1-N 3.06Å; D65-K68 WeakPolarHBondContact OD2-CD 3.25Å; D65-K68 WeakPolarHBondContact OD2-CE 3.43Å; D65-K68 VanDerWaalsContact OD2-CG 3.31Å; D65-K68 WeakPolarHBondContact OD2-CG 3.22Å; D65-K68 IonicContact OD2-NZ 2.73Å; D65-K68 PolarHBondContact OD2-NZ 2.92Å; N66-K68 VanDerWaalsContact C-N 3.28Å; N66-K68 PolarHBondContact O-N 3.11Å; K68-T70 PolarHBondContact O-N 3.4Å; K68-T70 VanDerWaalsContact O-N 3.11Å; K68-T70 PolarHBondContact O-OG1 3.15Å
69N98.1Very high97.2Very high63 Ų6349.5 Ų49.534%0.33725%0.252SS..THydrogen-bonded Turntrans46.539.9-171.4-61.5-35.6000112.9A16 F21 D65 N66A16-N69 PolarHBondContact N-O 3.21Å; F21-N69 HydrophobicContact CB-CB 3.91Å; F21-N69 WeakPolarHBondContact CB-OD1 3.5Å; F21-N69 HydrophobicContact CD1-CB 4.49Å; F21-N69 HydrophobicContact CG-CB 4.17Å; D65-N69 PolarHBondContact O-N 2.99Å; N66-N69 PolarHBondContact O-N 2.85Å; N66-N69 PolarHBondContact O-OD1 2.8Å
70T98.6Very high97.1Very high15 Ų1552.3 Ų52.39%0.09228%0.275CS..EExtended strand (participates in β ladder)trans-123.2130.2-170.1-59.30000111.7C14 R64 D65 K68 Y72C14-T70 CarbonylContact O-C 3.56Å; C14-T70 VanDerWaalsContact O-CA 3.31Å; C14-T70 WeakPolarHBondContact O-CA 3.32Å; R64-T70 CarbonylContact C-O 3.5Å; R64-T70 WeakPolarHBondContact CA-O 3.28Å; D65-T70 PolarHBondContact N-O 3.14Å; D65-T70 PolarHBondContact O-N 2.84Å; K68-T70 PolarHBondContact O-N 3.4Å; K68-T70 VanDerWaalsContact O-N 3.11Å; K68-T70 PolarHBondContact O-OG1 3.15Å; T70-Y72 HydrophobicContact CG2-CD1 4.11Å; T70-Y72 HydrophobicContact CG2-CD2 4.47Å; T70-Y72 HydrophobicContact CG2-CE1 3.48Å; T70-Y72 VanDerWaalsContact CG2-CE1 3.48Å; T70-Y72 HydrophobicContact CG2-CE2 3.89Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.45Å
71L98.7Very high96.9Very high0 Ų058.4 Ų58.40%030%0.303CS..EExtended strand (participates in β ladder)trans-97.2141.7170.4-172.371.1000110.1S13 C14 F21 M26 W28 I43 I62 R64 C88S13-L71 CarbonylContact C-O 3.51Å; S13-L71 WeakPolarHBondContact CA-O 3.39Å; C14-L71 HydrophobicContact CB-CB 4.44Å; C14-L71 PolarHBondContact N-O 3.11Å; C14-L71 PolarHBondContact O-N 2.75Å; F21-L71 HydrophobicContact CE2-CB 4.24Å; F21-L71 HydrophobicContact CZ-CB 4.15Å; M26-L71 HydrophobicContact CB-CD1 3.77Å; M26-L71 HydrophobicContact CB-CD2 3.95Å; M26-L71 HydrophobicContact CB-CG 4.37Å; W28-L71 HydrophobicContact CD2-CD2 4.23Å; W28-L71 HydrophobicContact CG-CD2 4.2Å; W28-L71 HydrophobicContact CZ2-CD2 4.24Å; W28-L71 HydrophobicContact CZ2-CG 4.29Å; W28-L71 VanDerWaalsContact NE1-CD2 3.26Å; I43-L71 HydrophobicContact CG2-CD1 3.55Å; I62-L71 HydrophobicContact CG2-CD1 3.97Å; R64-L71 HydrophobicContact CB-CD1 4.16Å; L71-C88 HydrophobicContact CD2-CB 4.05Å
72Y98.4Very high96.7Very high40 Ų4054.5 Ų54.516%0.15728%0.284CS..EExtended strand (participates in β ladder)trans-124.2147.2178.4-55.9-78.5000111.7K11 L12 W28 I62 S63 D65 T70K11-Y72 VanDerWaalsContact CE-CD1 3.47Å; L12-Y72 VanDerWaalsContact O-CA 3.25Å; L12-Y72 WeakPolarHBondContact O-CA 3.37Å; W28-Y72 PolarHBondContact NE1-O 2.68Å; I62-Y72 WeakPolarHBondContact CA-O 3.49Å; S63-Y72 PolarHBondContact N-O 2.78Å; S63-Y72 VanDerWaalsContact N-O 3.1Å; S63-Y72 PolarHBondContact O-N 3.11Å; D65-Y72 HydrophobicContact CB-CE2 3.89Å; T70-Y72 HydrophobicContact CG2-CD1 4.11Å; T70-Y72 HydrophobicContact CG2-CD2 4.47Å; T70-Y72 HydrophobicContact CG2-CE1 3.48Å; T70-Y72 VanDerWaalsContact CG2-CE1 3.48Å; T70-Y72 HydrophobicContact CG2-CE2 3.89Å; T70-Y72 WeakPolarHBondContact CG2-OH 3.45Å
73L98.3Very high96.6Very high0 Ų059 Ų590%031%0.312CS..EExtended strand (participates in β ladder)trans-126.5110.8167.4-173.168.6000108.2K11 L12 W28 I40 F60 I62 M75 Y86K11-L73 CarbonylContact C-O 3.56Å; K11-L73 WeakPolarHBondContact CA-O 3.3Å; L12-L73 HydrophobicContact CB-CB 4.29Å; L12-L73 HydrophobicContact CD1-CD2 4.37Å; L12-L73 PolarHBondContact N-O 2.81Å; L12-L73 PolarHBondContact O-N 2.85Å; W28-L73 HydrophobicContact CD2-CB 3.89Å; W28-L73 HydrophobicContact CD2-CD2 4.18Å; W28-L73 HydrophobicContact CE3-CD2 4.41Å; W28-L73 HydrophobicContact CG-CB 4.19Å; W28-L73 HydrophobicContact CG-CD1 4.21Å; W28-L73 HydrophobicContact CG-CD2 4.23Å; W28-L73 HydrophobicContact CG-CG 4.46Å; W28-L73 HydrophobicContact CZ2-CB 3.87Å; I40-L73 HydrophobicContact CD1-CD2 4.15Å; I40-L73 HydrophobicContact CG2-CD1 4.33Å; F60-L73 HydrophobicContact CB-CD1 4.06Å; F60-L73 HydrophobicContact CD2-CD1 4.33Å; F60-L73 HydrophobicContact CD2-CD2 4.29Å; F60-L73 HydrophobicContact CG-CD1 4.5Å; I62-L73 HydrophobicContact CG1-CD1 3.67Å; L73-M75 HydrophobicContact CD2-CG 3.97Å; L73-M75 HydrophobicContact CD2-SD 4.02Å; L73-M75 HydrophobicContact CG-CG 3.91Å; L73-Y86 HydrophobicContact CD2-CD1 3.79Å; L73-Y86 HydrophobicContact CD2-CE1 3.8Å
74Q97.6Very high96.5Very high80 Ų8058.3 Ų58.337%0.37431%0.308SS..EExtended strand (participates in β ladder)trans-95117.5172.6178.3163.3-20.100109.1F60 I61F60-Q74 CarbonylContact C-O 3.57Å; F60-Q74 VanDerWaalsContact CA-O 3.29Å; F60-Q74 WeakPolarHBondContact CA-O 3.42Å; I61-Q74 HydrophobicContact CB-CB 4.3Å; I61-Q74 PolarHBondContact N-O 2.79Å; I61-Q74 PolarHBondContact O-N 3.19Å
75M96.6Very high96.4Very high4 Ų462.2 Ų62.22%0.0233%0.33CS..EExtended strand (participates in β ladder)trans-109126.3-176.9-57.4165.261.700108.6S9 L10 L12 F60 L73 V78 D82 Y86S9-M75 CarbonylContact C-O 3.59Å; S9-M75 WeakPolarHBondContact CA-O 3.42Å; S9-M75 WeakPolarHBondContact CB-O 3.31Å; L10-M75 PolarHBondContact N-O 3.27Å; L10-M75 PolarHBondContact O-N 2.91Å; L12-M75 HydrophobicContact CD1-SD 4.11Å; L12-M75 HydrophobicContact CG-SD 4.36Å; F60-M75 HydrophobicContact CD1-CB 3.82Å; F60-M75 HydrophobicContact CD1-CG 3.81Å; F60-M75 HydrophobicContact CD2-CG 4.35Å; F60-M75 HydrophobicContact CE1-CB 3.81Å; F60-M75 HydrophobicContact CE1-CE 3.9Å; F60-M75 HydrophobicContact CE1-CG 3.85Å; F60-M75 HydrophobicContact CE2-CE 4.16Å; F60-M75 HydrophobicContact CE2-CG 4.35Å; F60-M75 HydrophobicContact CG-CG 4.12Å; F60-M75 HydrophobicContact CZ-CE 3.56Å; F60-M75 HydrophobicContact CZ-CG 4.14Å; L73-M75 HydrophobicContact CD2-CG 3.97Å; L73-M75 HydrophobicContact CD2-SD 4.02Å; L73-M75 HydrophobicContact CG-CG 3.91Å; M75-V78 HydrophobicContact CB-CG2 3.9Å; M75-V78 HydrophobicContact CE-CG2 4.26Å; M75-D82 HydrophobicContact CE-CB 4.21Å; M75-Y86 HydrophobicContact CE-CE1 4.09Å; M75-Y86 HydrophobicContact CE-CE2 4.35Å; M75-Y86 WeakPolarHBondContact CE-OH 3.08Å; M75-Y86 HydrophobicContact SD-CE1 4.07Å
76S95.7Very high96.4Very high35 Ų3562.5 Ų62.525%0.24533%0.328CS..  trans-117.4152176.3-530000110.6R59 V78R59-S76 PolarHBondContact O-N 3.49Å; S76-V78 VanDerWaalsContact C-N 3.27Å; S76-V78 PolarHBondContact O-N 3.17Å
77K94.4Very high96.4Very high153 Ų15364 Ų6467%0.66533%0.33SS*.SBendtrans51.150.5-179.4-56.3176.2-177.41750110.7G8 R59G8-K77 PolarHBondContact O-N 2.76Å; G8-K77 VanDerWaalsContact O-N 3.12Å; R59-K77 PolarHBondContact NH1-O 2.88Å; R59-K77 VanDerWaalsContact NH1-O 3.1Å
78V94.6Very high96.4Very high14 Ų1461.7 Ų61.79%0.08531%0.308CS..  trans-59.3136.4-177.8177.20000109.5V4 P6 G7 G8 M75 S76 D82V4-V78 HydrophobicContact CG1-CB 4.02Å; V4-V78 HydrophobicContact CG1-CG1 3.86Å; V4-V78 HydrophobicContact CG1-CG2 4.09Å; P6-V78 CarbonylContact C-O 3.53Å; P6-V78 WeakPolarHBondContact CA-O 3.35Å; G7-V78 PolarHBondContact N-O 3.28Å; G8-V78 WeakPolarHBondContact O-CG2 3.22Å; G8-V78 PolarHBondContact O-N 3.04Å; M75-V78 HydrophobicContact CB-CG2 3.9Å; M75-V78 HydrophobicContact CE-CG2 4.26Å; S76-V78 VanDerWaalsContact C-N 3.27Å; S76-V78 PolarHBondContact O-N 3.17Å; V78-D82 HydrophobicContact CG1-CB 4.12Å
79R94.3Very high96.3Very high130 Ų13057.4 Ų57.449%0.49130%0.296SS..  trans-112163.3179.4-59179-176.4171.7-0.7110.3E81 D82R79-E81 VanDerWaalsContact CD-OE2 3.27Å; R79-E81 WeakPolarHBondContact CD-OE2 3.41Å; R79-E81 PolarHBondContact O-N 3Å; R79-D82 PolarHBondContact N-OD2 3.48Å; R79-D82 WeakPolarHBondContact O-CB 3.24Å; R79-D82 PolarHBondContact O-N 3.1Å
80S92.8Very high96.3Very high81 Ų8160.3 Ų60.357%0.56630%0.303SS*.G310 helixtrans-57.4-35.3174.3-55.50000111.8D82 T83S80-D82 PolarHBondContact O-N 3.1Å; S80-T83 VanDerWaalsContact O-CB 3.32Å; S80-T83 WeakPolarHBondContact O-CB 3.25Å; S80-T83 PolarHBondContact O-N 3.02Å; S80-T83 VanDerWaalsContact O-N 3.11Å; S80-T83 PolarHBondContact O-OG1 3.05Å
81E92.4Very high95.8Very high128 Ų12866.3 Ų66.360%0.59833%0.334SS*.G310 helixtrans-64.8-17176.1-48.998.6-124.600114.3R79 T83R79-E81 VanDerWaalsContact CD-OE2 3.27Å; R79-E81 WeakPolarHBondContact CD-OE2 3.41Å; R79-E81 PolarHBondContact O-N 3Å; E81-T83 PolarHBondContact O-N 3.39Å
82D94.3Very high95.7Very high6 Ų669.6 Ų69.63%0.03235%0.351CS..G310 helixtrans-83.10.3176.8-59.1-47.6000112.2R30 R59 F60 M75 V78 R79 S80 A84 Y86R30-D82 IonicContact NH1-OD1 3.02Å; R30-D82 PolarHBondContact NH1-OD1 2.65Å; R59-D82 IonicContact CZ-OD1 3.81Å; R59-D82 IonicContact CZ-OD2 3.4Å; R59-D82 IonicContact NH1-OD1 3.81Å; R59-D82 IonicContact NH1-OD2 2.68Å; R59-D82 PolarHBondContact NH1-OD2 3.43Å; R59-D82 IonicContact NH2-OD1 2.87Å; R59-D82 PolarHBondContact NH2-OD1 3.22Å; R59-D82 IonicContact NH2-OD2 3.22Å; R59-D82 PolarHBondContact NH2-OD2 3.04Å; F60-D82 HydrophobicContact CZ-CB 4.32Å; M75-D82 HydrophobicContact CE-CB 4.21Å; V78-D82 HydrophobicContact CG1-CB 4.12Å; R79-D82 PolarHBondContact N-OD2 3.48Å; R79-D82 WeakPolarHBondContact O-CB 3.24Å; R79-D82 PolarHBondContact O-N 3.1Å; S80-D82 PolarHBondContact O-N 3.1Å; D82-A84 PolarHBondContact O-N 2.98Å; D82-Y86 WeakPolarHBondContact O-CE2 3.49Å; D82-Y86 PolarHBondContact O-OH 2.92Å
83T95.3Very high95.5Very high97 Ų9771.2 Ų71.260%0.59536%0.361SS*.  trans-68.6107.1176.2-54.60000110.2S80 E81S80-T83 VanDerWaalsContact O-CB 3.32Å; S80-T83 WeakPolarHBondContact O-CB 3.25Å; S80-T83 PolarHBondContact O-N 3.02Å; S80-T83 VanDerWaalsContact O-N 3.11Å; S80-T83 PolarHBondContact O-OG1 3.05Å; E81-T83 PolarHBondContact O-N 3.39Å
84A96.3Very high95.4Very high25 Ų2575.1 Ų75.121%0.20738%0.381CS..SBendtrans-157.7166.1-176.600000111.3R30 Q31 A32 D82 Y86R30-A84 HydrophobicContact CB-CB 3.87Å; R30-A84 HydrophobicContact CG-CB 4.35Å; Q31-A84 WeakPolarHBondContact O-CA 3.44Å; Q31-A84 WeakPolarHBondContact O-CB 3.5Å; A32-A84 HydrophobicContact CB-CB 4.37Å; D82-A84 PolarHBondContact O-N 2.98Å; A84-Y86 HydrophobicContact CB-CD2 4.35Å; A84-Y86 HydrophobicContact CB-CE2 3.9Å; A84-Y86 VanDerWaalsContact O-CD2 3.25Å; A84-Y86 WeakPolarHBondContact O-CD2 3.31Å; A84-Y86 WeakPolarHBondContact O-CE2 3.48Å
85L97.2Very high95.3Very high107 Ų10774.8 Ų74.856%0.5638%0.382SS*.EExtended strand (participates in β ladder)trans-76.8137.1158.5-67.7174.2000108.8R30 Q31 Y87R30-L85 CarbonylContact C-O 3.43Å; R30-L85 WeakPolarHBondContact CA-O 3.36Å; R30-L85 WeakPolarHBondContact CB-O 3.41Å; Q31-L85 PolarHBondContact N-O 3.22Å; Q31-L85 PolarHBondContact O-N 2.78Å; L85-Y87 HydrophobicContact CB-CE2 3.83Å; L85-Y87 VanDerWaalsContact CD1-OH 3.3Å; L85-Y87 WeakPolarHBondContact CD1-OH 3.34Å
86Y97.6Very high95.2Very high46 Ų4679.3 Ų79.318%0.1840%0.404CS..EExtended strand (participates in β ladder)trans-116.6130.4-178.4-75.8-102.9000109.7L12 R30 I40 F60 L73 M75 D82 A84L12-Y86 HydrophobicContact CD1-CD1 3.8Å; L12-Y86 HydrophobicContact CD1-CD2 4.11Å; L12-Y86 HydrophobicContact CD1-CE1 4.48Å; L12-Y86 HydrophobicContact CD1-CG 3.58Å; R30-Y86 HydrophobicContact CB-CD1 4.09Å; R30-Y86 HydrophobicContact CB-CE1 4.05Å; R30-Y86 HydrophobicContact CB-CG 4.37Å; I40-Y86 HydrophobicContact CD1-CD1 3.67Å; I40-Y86 HydrophobicContact CD1-CE1 3.5Å; F60-Y86 HydrophobicContact CE2-CE1 4.45Å; L73-Y86 HydrophobicContact CD2-CD1 3.79Å; L73-Y86 HydrophobicContact CD2-CE1 3.8Å; M75-Y86 HydrophobicContact CE-CE1 4.09Å; M75-Y86 HydrophobicContact CE-CE2 4.35Å; M75-Y86 WeakPolarHBondContact CE-OH 3.08Å; M75-Y86 HydrophobicContact SD-CE1 4.07Å; D82-Y86 WeakPolarHBondContact O-CE2 3.49Å; D82-Y86 PolarHBondContact O-OH 2.92Å; A84-Y86 HydrophobicContact CB-CD2 4.35Å; A84-Y86 HydrophobicContact CB-CE2 3.9Å; A84-Y86 VanDerWaalsContact O-CD2 3.25Å; A84-Y86 WeakPolarHBondContact O-CD2 3.31Å; A84-Y86 WeakPolarHBondContact O-CE2 3.48Å
87Y97.8Very high95.2Very high93 Ų9382.2 Ų82.237%0.36542%0.415SS..EExtended strand (participates in β ladder)trans-123.8141.4-177.8-52.2-81.5000109.7W28 V29 Q31 L37 L85W28-Y87 WeakPolarHBondContact CA-O 3.25Å; V29-Y87 PolarHBondContact N-O 2.63Å; V29-Y87 PolarHBondContact O-N 2.73Å; Q31-Y87 HydrophobicContact CB-CE2 3.95Å; Q31-Y87 PolarHBondContact OE1-OH 3.17Å; L37-Y87 HydrophobicContact CD2-CD2 4.21Å; L37-Y87 HydrophobicContact CD2-CE2 4.15Å; L85-Y87 HydrophobicContact CB-CE2 3.83Å; L85-Y87 VanDerWaalsContact CD1-OH 3.3Å; L85-Y87 WeakPolarHBondContact CD1-OH 3.34Å
88C97.3Very high95.2Very high48 Ų4877.1 Ų77.132%0.32440%0.397SS..EExtended strand (participates in β ladder)trans-93.3142162.149.50000108.9C14 S27 L71C14-C88 HydrophobicContact CB-CB 3.47Å; C14-C88 VanDerWaalsContact CB-CB 3.47Å; C14-C88 WeakPolarHBondContact CB-SG 3.33Å; C14-C88 WeakPolarHBondContact SG-CB 3.32Å; C14-C88 CovalentContact SG-SG 2.01Å; C14-C88 PolarHBondContact SG-SG 3.13Å; S27-C88 CarbonylContact O-C 3.6Å; S27-C88 VanDerWaalsContact O-CA 3.29Å; S27-C88 WeakPolarHBondContact O-CA 3.43Å; L71-C88 HydrophobicContact CD2-CB 4.05Å
89A97.6Very high95.3Very high40 Ų4082 Ų8233%0.33142%0.421SS..EExtended strand (participates in β ladder)trans-133143.217700000110.1M26 S27M26-A89 WeakPolarHBondContact CA-O 3.18Å; S27-A89 PolarHBondContact N-O 2.94Å; S27-A89 PolarHBondContact O-N 3.14Å
90R96.3Very high95.3Very high124 Ų12478 Ų7847%0.46842%0.415SS..EExtended strand (participates in β ladder)trans-94.1140.3170.5-167.3-16069.6-156.7-5.7108F19 Y24 M26F19-R90 VanDerWaalsContact CD2-CD 3.45Å; F19-R90 HydrophobicContact CD2-CG 4.24Å; F19-R90 HydrophobicContact CE2-CB 4.34Å; F19-R90 VanDerWaalsContact CE2-CD 3.41Å; F19-R90 HydrophobicContact CE2-CG 3.7Å; F19-R90 HydrophobicContact CZ-CB 4.18Å; F19-R90 HydrophobicContact CZ-CG 4.05Å; Y24-R90 HydrophobicContact CD1-CG 3.98Å; Y24-R90 HydrophobicContact CD2-CG 4.29Å; Y24-R90 HydrophobicContact CG-CG 3.67Å; M26-R90 HydrophobicContact CE-CB 4.18Å; M26-R90 HydrophobicContact SD-CB 4.05Å; M26-R90 HydrophobicContact SD-CG 3.88Å
91N89.6Confident95.6Very high141 Ų14177.7 Ų77.775%0.75440%0.401SS*.  trans-70.30163.9-154.23000111.1Y24 W25Y24-N91 VanDerWaalsContact CD1-O 3.29Å; Y24-N91 WeakPolarHBondContact CD1-O 3.35Å; W25-N91 HydrophobicContact CB-CB 4.06Å; W25-N91 PolarHBondContact O-N 3.23Å; W25-N91 VanDerWaalsContact O-N 3.16Å

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