A0A077ZB79_TRITR Loading...

Fatty acid binding protein

AlphaFold DB , UniProt , Accession A0A077ZB79, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 121 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
1M63Low82.4Confident178 Ų17857.3 Ų57.388%0.87731%0.307SS*.  0152.70-68.2-161.3-161.700109.4S3 Q4M1-S3 WeakPolarHBondContact CB-OG 3.32Å; M1-S3 PolarHBondContact O-N 2.83Å; M1-Q4 VanDerWaalsContact O-CG 3.32Å; M1-Q4 WeakPolarHBondContact O-CG 3.47Å; M1-Q4 PolarHBondContact O-N 3.04Å; M1-Q4 VanDerWaalsContact O-N 3.17Å
2A70Confident82.9Confident27 Ų2761.6 Ų61.622%0.22333%0.328CS..G310 helixtrans-57.6-28.8177.100000113.1Q4 F5 I45 W50A2-Q4 PolarHBondContact O-N 3.22Å; A2-F5 WeakPolarHBondContact O-CD2 3.32Å; A2-F5 PolarHBondContact O-N 3.26Å; A2-F5 VanDerWaalsContact O-N 3.08Å; A2-I45 HydrophobicContact CB-CD1 3.8Å; A2-I45 VanDerWaalsContact O-CD1 3.27Å; A2-I45 WeakPolarHBondContact O-CD1 3.39Å; A2-W50 HydrophobicContact CB-CH2 4.19Å; A2-W50 HydrophobicContact CB-CZ2 3.64Å
3S77.2Confident83.3Confident67 Ų6761 Ų6147%0.46933%0.332SS..G310 helixtrans-55.6-17.5174.4380000115.3M1 F5 V6M1-S3 WeakPolarHBondContact CB-OG 3.32Å; M1-S3 PolarHBondContact O-N 2.83Å; S3-F5 PolarHBondContact O-N 3.03Å; S3-V6 WeakPolarHBondContact O-CB 3.48Å; S3-V6 PolarHBondContact O-N 2.77Å; S3-V6 VanDerWaalsContact O-N 3.13Å
4Q80.6Confident83.7Confident71 Ų7160 Ų6033%0.33233%0.332SS..G310 helixtrans-64.8-23.7174.676.9-163.17.400113.3M1 A2 L101 R120M1-Q4 VanDerWaalsContact O-CG 3.32Å; M1-Q4 WeakPolarHBondContact O-CG 3.47Å; M1-Q4 PolarHBondContact O-N 3.04Å; M1-Q4 VanDerWaalsContact O-N 3.17Å; A2-Q4 PolarHBondContact O-N 3.22Å; Q4-L101 HydrophobicContact CG-CD1 4.48Å; Q4-L101 HydrophobicContact CG-CD2 4.39Å; Q4-L101 HydrophobicContact CG-CG 4.3Å; Q4-R120 PolarHBondContact O-NH2 3.31Å
5F79.3Confident84.1Confident3 Ų361.4 Ų61.41%0.01334%0.343CS..G310 helixtrans-88.1-11.2177.8-58.9-76.5000112.3A2 S3 Y9 I43 W50 L92 L101 F103A2-F5 WeakPolarHBondContact O-CD2 3.32Å; A2-F5 PolarHBondContact O-N 3.26Å; A2-F5 VanDerWaalsContact O-N 3.08Å; S3-F5 PolarHBondContact O-N 3.03Å; F5-Y9 WeakPolarHBondContact O-CE2 3.25Å; F5-Y9 PolarHBondContact O-OH 3.13Å; F5-I43 WeakPolarHBondContact O-CB 3.05Å; F5-W50 HydrophobicContact CB-CH2 4.26Å; F5-W50 HydrophobicContact CB-CZ3 4.05Å; F5-W50 AromaticContact CD2-CH2 3.71Å; F5-W50 HydrophobicContact CD2-CH2 3.71Å; F5-W50 HydrophobicContact CD2-CZ3 4.27Å; F5-W50 HydrophobicContact CE2-CH2 4.4Å; F5-W50 HydrophobicContact CG-CH2 4.27Å; F5-W50 HydrophobicContact CG-CZ3 4.38Å; F5-L92 HydrophobicContact CB-CD1 4.26Å; F5-L92 HydrophobicContact CD1-CD1 3.58Å; F5-L92 HydrophobicContact CD2-CD1 3.59Å; F5-L92 HydrophobicContact CE1-CD1 3.63Å; F5-L92 HydrophobicContact CE2-CD1 3.63Å; F5-L92 HydrophobicContact CG-CD1 3.55Å; F5-L92 HydrophobicContact CZ-CD1 3.64Å; F5-L101 HydrophobicContact CE1-CD1 3.91Å; F5-L101 HydrophobicContact CE1-CG 4.12Å; F5-L101 HydrophobicContact CZ-CD1 3.78Å; F5-L101 HydrophobicContact CZ-CG 4.43Å; F5-F103 HydrophobicContact CD1-CE2 4.37Å
6V86.8Confident84.4Confident51 Ų5162.7 Ų62.731%0.30935%0.349SS..  trans-71.3134.6179.6174.60000109.2S3 I43 I45 R120S3-V6 WeakPolarHBondContact O-CB 3.48Å; S3-V6 PolarHBondContact O-N 2.77Å; S3-V6 VanDerWaalsContact O-N 3.13Å; V6-I43 CarbonylContact C-O 3.54Å; V6-I43 VanDerWaalsContact CA-O 3.26Å; V6-I43 WeakPolarHBondContact CA-O 3.14Å; V6-I43 WeakPolarHBondContact CG1-O 3.34Å; V6-I45 HydrophobicContact CG2-CB 3.89Å; V6-I45 HydrophobicContact CG2-CD1 3.61Å; V6-I45 HydrophobicContact CG2-CG1 3.59Å; V6-R120 PolarHBondContact O-NH2 3.16Å
7G90Very high84.5Confident23 Ų2360.6 Ų60.624%0.23734%0.335CS..EExtended strand (participates in β ladder)trans143.7-176.7179.200000112.4Y9 E42 I43G7-Y9 VanDerWaalsContact O-CD2 3.32Å; G7-Y9 WeakPolarHBondContact O-CD2 3.36Å; G7-Y9 WeakPolarHBondContact O-CE2 3.42Å; G7-E42 WeakPolarHBondContact O-CA 3.27Å; G7-I43 PolarHBondContact N-O 3.19Å; G7-I43 PolarHBondContact O-N 2.68Å
8K90.9Very high84.6Confident78 Ų7860.1 Ų60.134%0.33933%0.332SS..EExtended strand (participates in β ladder)trans-106.7138.8180-164.9178.5172.1-1510109.6I41 E42 R120 E121K8-I41 CarbonylContact C-O 3.52Å; K8-E42 HydrophobicContact CG-CB 4.5Å; K8-R120 WeakPolarHBondContact O-CA 3.29Å; K8-E121 HydrophobicContact CB-CB 4.29Å; K8-E121 IonicContact NZ-OE1 3.87Å; K8-E121 PolarHBondContact NZ-OE1 2.87Å; K8-E121 IonicContact NZ-OE2 3.52Å; K8-E121 PolarHBondContact O-N 3.42Å
9Y90.5Very high84.9Confident4 Ų460.8 Ų60.82%0.01633%0.333CS..EExtended strand (participates in β ladder)trans-136.4121.1-170.2-59.8-84.2000109.3F5 G7 S40 I41 F103 K119 R120F5-Y9 WeakPolarHBondContact O-CE2 3.25Å; F5-Y9 PolarHBondContact O-OH 3.13Å; G7-Y9 VanDerWaalsContact O-CD2 3.32Å; G7-Y9 WeakPolarHBondContact O-CD2 3.36Å; G7-Y9 WeakPolarHBondContact O-CE2 3.42Å; Y9-S40 CarbonylContact O-C 3.37Å; Y9-S40 VanDerWaalsContact O-CA 3.3Å; Y9-S40 WeakPolarHBondContact O-CA 3.41Å; Y9-I41 WeakPolarHBondContact CA-O 3.39Å; Y9-I41 WeakPolarHBondContact CB-O 3.38Å; Y9-I41 PolarHBondContact N-O 3.17Å; Y9-I41 PolarHBondContact O-N 3.2Å; Y9-F103 HydrophobicContact CD1-CB 3.93Å; Y9-F103 AromaticContact CD1-CD1 3.26Å; Y9-F103 HydrophobicContact CD1-CD1 3.26Å; Y9-F103 AromaticContact CD1-CD2 3.43Å; Y9-F103 HydrophobicContact CD1-CD2 3.43Å; Y9-F103 VanDerWaalsContact CD1-CD2 3.43Å; Y9-F103 AromaticContact CD1-CE1 3.53Å; Y9-F103 HydrophobicContact CD1-CE1 3.53Å; Y9-F103 AromaticContact CD1-CE2 3.72Å; Y9-F103 HydrophobicContact CD1-CE2 3.72Å; Y9-F103 AromaticContact CD1-CG 3.18Å; Y9-F103 HydrophobicContact CD1-CG 3.18Å; Y9-F103 AromaticContact CD1-CZ 3.75Å; Y9-F103 HydrophobicContact CD1-CZ 3.75Å; Y9-F103 AromaticContact CD2-CD1 3.72Å; Y9-F103 HydrophobicContact CD2-CD1 3.72Å; Y9-F103 AromaticContact CD2-CE1 3.12Å; Y9-F103 HydrophobicContact CD2-CE1 3.12Å; Y9-F103 HydrophobicContact CD2-CE2 4.14Å; Y9-F103 HydrophobicContact CD2-CG 4.39Å; Y9-F103 AromaticContact CD2-CZ 3.38Å; Y9-F103 HydrophobicContact CD2-CZ 3.38Å; Y9-F103 HydrophobicContact CE1-CB 4.33Å; Y9-F103 AromaticContact CE1-CD1 3.74Å; Y9-F103 HydrophobicContact CE1-CD1 3.74Å; Y9-F103 AromaticContact CE1-CD2 3.04Å; Y9-F103 HydrophobicContact CE1-CD2 3.04Å; Y9-F103 AromaticContact CE1-CE1 3.72Å; Y9-F103 HydrophobicContact CE1-CE1 3.72Å; Y9-F103 AromaticContact CE1-CE2 3.06Å; Y9-F103 HydrophobicContact CE1-CE2 3.06Å; Y9-F103 AromaticContact CE1-CG 3.39Å; Y9-F103 HydrophobicContact CE1-CG 3.39Å; Y9-F103 AromaticContact CE1-CZ 3.4Å; Y9-F103 HydrophobicContact CE1-CZ 3.4Å; Y9-F103 HydrophobicContact CE2-CD1 4.15Å; Y9-F103 HydrophobicContact CE2-CD2 4.3Å; Y9-F103 AromaticContact CE2-CE1 3.34Å; Y9-F103 HydrophobicContact CE2-CE1 3.34Å; Y9-F103 AromaticContact CE2-CE2 3.56Å; Y9-F103 HydrophobicContact CE2-CE2 3.56Å; Y9-F103 AromaticContact CE2-CZ 2.99Å; Y9-F103 HydrophobicContact CE2-CZ 2.99Å; Y9-F103 AromaticContact CG-CD1 3.24Å; Y9-F103 HydrophobicContact CG-CD1 3.24Å; Y9-F103 HydrophobicContact CG-CD2 4.2Å; Y9-F103 AromaticContact CG-CE1 3.22Å; Y9-F103 HydrophobicContact CG-CE1 3.22Å; Y9-F103 HydrophobicContact CG-CE2 4.21Å; Y9-F103 AromaticContact CG-CG 3.74Å; Y9-F103 HydrophobicContact CG-CG 3.74Å; Y9-F103 AromaticContact CG-CZ 3.74Å; Y9-F103 HydrophobicContact CG-CZ 3.74Å; Y9-F103 AromaticContact CZ-CD2 3.54Å; Y9-F103 AromaticContact CZ-CE1 3.63Å; Y9-F103 AromaticContact CZ-CE2 2.95Å; Y9-F103 AromaticContact CZ-CZ 2.99Å; Y9-F103 WeakPolarHBondContact OH-CE2 3.38Å; Y9-F103 WeakPolarHBondContact OH-CZ 3.22Å; Y9-K119 CarbonylContact C-O 3.6Å; Y9-K119 WeakPolarHBondContact CA-O 3.45Å; Y9-R120 HydrophobicContact CD1-CB 3.91Å; Y9-R120 HydrophobicContact CD1-CG 4.45Å; Y9-R120 HydrophobicContact CE1-CB 3.69Å; Y9-R120 HydrophobicContact CE1-CG 4Å; Y9-R120 PolarHBondContact OH-NH2 3.26Å
10K89.5Confident85Confident111 Ų11159.6 Ų59.648%0.48332%0.323SS..EExtended strand (participates in β ladder)trans-103.7132.4-179.3-155.5174.2-172.6173.70109.9I12 Y118 K119K10-I12 PolarHBondContact O-N 2.83Å; K10-Y118 CarbonylContact O-C 3.56Å; K10-Y118 VanDerWaalsContact O-CA 3.26Å; K10-Y118 WeakPolarHBondContact O-CA 3.34Å; K10-K119 PolarHBondContact N-O 3.34Å; K10-K119 PolarHBondContact O-N 3.04Å
11M88.4Confident85Confident17 Ų1757.2 Ų57.28%0.08431%0.31CS..EExtended strand (participates in β ladder)trans-64129.3176.7-170.3-179.5-65.400110.3P39 R116 Y118M11-P39 WeakPolarHBondContact CB-O 3.48Å; M11-P39 VanDerWaalsContact CE-CD 3.45Å; M11-P39 HydrophobicContact CE-CG 3.43Å; M11-P39 VanDerWaalsContact CE-CG 3.43Å; M11-R116 HydrophobicContact CE-CB 4.45Å; M11-Y118 HydrophobicContact CB-CD1 3.81Å; M11-Y118 HydrophobicContact CB-CE1 3.75Å; M11-Y118 HydrophobicContact CE-CE1 3.6Å; M11-Y118 HydrophobicContact CE-CE2 4.44Å; M11-Y118 VanDerWaalsContact CE-CZ 3.47Å; M11-Y118 WeakPolarHBondContact CE-OH 3.42Å; M11-Y118 HydrophobicContact CG-CD1 4.47Å; M11-Y118 HydrophobicContact CG-CE1 4.24Å
12I89.2Confident86.1Confident109 Ų10953.4 Ų53.456%0.55929%0.289SS*.EExtended strand (participates in β ladder)trans-114.3-25.1176.642.1163000112.3K10 V117 K119K10-I12 PolarHBondContact O-N 2.83Å; I12-V117 HydrophobicContact CD1-CB 4.37Å; I12-V117 HydrophobicContact CD1-CG1 3.77Å; I12-V117 HydrophobicContact CG1-CB 4.15Å; I12-V117 HydrophobicContact CG1-CG1 4.03Å; I12-V117 VanDerWaalsContact CG1-O 3.25Å; I12-V117 WeakPolarHBondContact CG1-O 3.22Å; I12-V117 PolarHBondContact N-O 3.08Å; I12-K119 HydrophobicContact CD1-CB 3.93Å; I12-K119 HydrophobicContact CG1-CB 4.16Å; I12-K119 HydrophobicContact CG2-CB 3.89Å
13S87.8Confident86.9Confident54 Ų5457.1 Ų57.138%0.37830%0.301SS..EExtended strand (participates in β ladder)trans-151.1145.8178.1-169.50000111R116 V117S13-R116 CarbonylContact O-C 3.51Å; S13-R116 WeakPolarHBondContact O-CA 3.42Å; S13-V117 PolarHBondContact N-O 3.32Å; S13-V117 PolarHBondContact O-N 3.06Å
14S88.4Confident87.1Confident47 Ų4756.5 Ų56.533%0.32929%0.292SS..EExtended strand (participates in β ladder)trans-141.5115.8178.3-174.50000108.4F17 R116S14-F17 WeakPolarHBondContact OG-CB 2.99Å; S14-R116 PolarHBondContact OG-NE 2.93Å
15T89.6Confident87.3Confident81 Ų8155.6 Ų55.650%0.49730%0.302SS..EExtended strand (participates in β ladder)trans-115.7133.7-178.4-46.40000109.4F17 K115T15-F17 PolarHBondContact O-N 3.08Å; T15-K115 PolarHBondContact N-O 3.15Å; T15-K115 PolarHBondContact O-N 2.97Å
16N89.1Confident87.4Confident82 Ų8256.1 Ų56.144%0.43931%0.306SS..SBendtrans62.621.6173.6-134.532.5000115.4Y20 E113N16-Y20 PolarHBondContact O-N 3.34Å; N16-E113 WeakPolarHBondContact CB-O 3.23Å; N16-E113 PolarHBondContact ND2-O 3Å
17F85.8Confident87.4Confident27 Ų2759.1 Ų59.112%0.11832%0.32CS..Hα-helixtrans-71.3-35.3-179.3-175.1-124.6000112.7S14 T15 Y20 M21 A34 R116S14-F17 WeakPolarHBondContact OG-CB 2.99Å; T15-F17 PolarHBondContact O-N 3.08Å; F17-Y20 HydrophobicContact CD2-CD1 4.26Å; F17-Y20 HydrophobicContact CE2-CD1 4.28Å; F17-Y20 PolarHBondContact O-N 2.8Å; F17-M21 HydrophobicContact CD1-CE 3.45Å; F17-M21 VanDerWaalsContact CD1-CE 3.45Å; F17-M21 HydrophobicContact CD1-SD 4.04Å; F17-M21 HydrophobicContact CD2-CG 4.29Å; F17-M21 HydrophobicContact CE1-CE 3.39Å; F17-M21 HydrophobicContact CE1-CG 4.22Å; F17-M21 HydrophobicContact CE1-SD 3.4Å; F17-M21 WeakPolarHBondContact CE1-SD 3.17Å; F17-M21 HydrophobicContact CE2-CG 3.9Å; F17-M21 HydrophobicContact CE2-SD 4.11Å; F17-M21 HydrophobicContact CG-CE 4.11Å; F17-M21 HydrophobicContact CZ-CE 4.02Å; F17-M21 HydrophobicContact CZ-CG 3.85Å; F17-M21 HydrophobicContact CZ-SD 3.43Å; F17-M21 WeakPolarHBondContact CZ-SD 3.26Å; F17-M21 WeakPolarHBondContact O-CG 3.38Å; F17-M21 PolarHBondContact O-N 2.77Å; F17-A34 HydrophobicContact CE1-CB 3.95Å; F17-R116 VanDerWaalsContact CE2-NH1 3.35Å
18D87.6Confident87.2Confident52 Ų5263.7 Ų63.728%0.27833%0.334SS..Hα-helixtrans-60.3-51174.9-166.6-107.4000112.2Y20 M21 K22 R31 N35D18-Y20 VanDerWaalsContact C-N 3.3Å; D18-Y20 PolarHBondContact O-N 2.9Å; D18-M21 PolarHBondContact O-N 2.75Å; D18-M21 VanDerWaalsContact O-N 3.17Å; D18-K22 WeakPolarHBondContact O-CB 3.36Å; D18-K22 PolarHBondContact O-N 2.93Å; D18-R31 IonicContact OD1-NE 3.05Å; D18-R31 WeakPolarHBondContact OD2-CB 3.38Å; D18-R31 IonicContact OD2-NE 2.87Å; D18-N35 VanDerWaalsContact CB-ND2 3.33Å; D18-N35 WeakPolarHBondContact CB-ND2 3.37Å; D18-N35 PolarHBondContact OD2-ND2 2.84Å
19E89.5Confident87Confident74 Ų7462.8 Ų62.835%0.34634%0.34SS..Hα-helixtrans-62.2-38.7178.9-76.6-70.3105.900111.4K22 Q23 V112E19-K22 PolarHBondContact O-N 3.03Å; E19-K22 WeakPolarHBondContact OE1-CD 3.46Å; E19-K22 IonicContact OE1-NZ 2.81Å; E19-K22 PolarHBondContact OE1-NZ 2.83Å; E19-K22 IonicContact OE2-NZ 3.63Å; E19-Q23 WeakPolarHBondContact O-CB 3.45Å; E19-Q23 PolarHBondContact O-N 2.7Å; E19-V112 HydrophobicContact CB-CG1 4.05Å
20Y87.1Confident86.7Confident35 Ų3566 Ų6614%0.13736%0.361CS..Hα-helixtrans-61.5-46.8173.9172.2-97.7000112.2N16 F17 D18 K22 Q23 L24 C107 C109 C114N16-Y20 PolarHBondContact O-N 3.34Å; F17-Y20 HydrophobicContact CD2-CD1 4.26Å; F17-Y20 HydrophobicContact CE2-CD1 4.28Å; F17-Y20 PolarHBondContact O-N 2.8Å; D18-Y20 VanDerWaalsContact C-N 3.3Å; D18-Y20 PolarHBondContact O-N 2.9Å; Y20-K22 VanDerWaalsContact C-N 3.34Å; Y20-Q23 PolarHBondContact O-N 2.82Å; Y20-L24 HydrophobicContact CD1-CD1 3.92Å; Y20-L24 HydrophobicContact CE1-CD1 3.29Å; Y20-L24 HydrophobicContact CE1-CG 4.2Å; Y20-L24 HydrophobicContact CE2-CD1 4.35Å; Y20-L24 WeakPolarHBondContact O-CG 3.41Å; Y20-L24 PolarHBondContact O-N 3.19Å; Y20-C107 HydrophobicContact CD2-CB 4.34Å; Y20-C107 HydrophobicContact CE1-CB 4.25Å; Y20-C107 HydrophobicContact CE2-CB 3.84Å; Y20-C109 HydrophobicContact CD2-CB 3.96Å; Y20-C109 HydrophobicContact CE2-CB 3.71Å; Y20-C114 HydrophobicContact CD1-CB 4.36Å; Y20-C114 HydrophobicContact CD2-CB 4.25Å; Y20-C114 HydrophobicContact CG-CB 3.82Å
21M84.6Confident86.6Confident10 Ų1062.2 Ų62.25%0.04934%0.343CS..Hα-helixtrans-66.4-37.2177.6-71.8-171.9-67.700112.2F17 D18 Q23 L24 G25 V26 R31 A34 N35F17-M21 HydrophobicContact CD1-CE 3.45Å; F17-M21 VanDerWaalsContact CD1-CE 3.45Å; F17-M21 HydrophobicContact CD1-SD 4.04Å; F17-M21 HydrophobicContact CD2-CG 4.29Å; F17-M21 HydrophobicContact CE1-CE 3.39Å; F17-M21 HydrophobicContact CE1-CG 4.22Å; F17-M21 HydrophobicContact CE1-SD 3.4Å; F17-M21 WeakPolarHBondContact CE1-SD 3.17Å; F17-M21 HydrophobicContact CE2-CG 3.9Å; F17-M21 HydrophobicContact CE2-SD 4.11Å; F17-M21 HydrophobicContact CG-CE 4.11Å; F17-M21 HydrophobicContact CZ-CE 4.02Å; F17-M21 HydrophobicContact CZ-CG 3.85Å; F17-M21 HydrophobicContact CZ-SD 3.43Å; F17-M21 WeakPolarHBondContact CZ-SD 3.26Å; F17-M21 WeakPolarHBondContact O-CG 3.38Å; F17-M21 PolarHBondContact O-N 2.77Å; D18-M21 PolarHBondContact O-N 2.75Å; D18-M21 VanDerWaalsContact O-N 3.17Å; M21-Q23 VanDerWaalsContact C-N 3.33Å; M21-L24 WeakPolarHBondContact O-CB 3.33Å; M21-L24 PolarHBondContact O-N 2.77Å; M21-G25 PolarHBondContact O-N 2.95Å; M21-V26 HydrophobicContact CB-CB 4.1Å; M21-V26 HydrophobicContact CB-CG2 4.18Å; M21-V26 WeakPolarHBondContact O-CB 3.45Å; M21-V26 WeakPolarHBondContact O-CG2 3.2Å; M21-V26 PolarHBondContact O-N 2.81Å; M21-R31 HydrophobicContact CB-CG 3.74Å; M21-R31 HydrophobicContact CE-CB 3.86Å; M21-R31 HydrophobicContact CE-CG 4.13Å; M21-R31 HydrophobicContact SD-CG 4.39Å; M21-A34 HydrophobicContact CE-CB 3.92Å; M21-A34 HydrophobicContact SD-CB 3.58Å; M21-A34 VanDerWaalsContact SD-CB 3.58Å; M21-N35 VanDerWaalsContact CE-ND2 3.31Å; M21-N35 WeakPolarHBondContact CE-ND2 3.27Å
22K86.6Confident86.5Confident99 Ų9968.2 Ų68.243%0.4337%0.369SS..Hα-helixtrans-62.3-43.1174.7-178.6-173.3174.6-169.50110.8D18 E19 Y20 L24 G25D18-K22 WeakPolarHBondContact O-CB 3.36Å; D18-K22 PolarHBondContact O-N 2.93Å; E19-K22 PolarHBondContact O-N 3.03Å; E19-K22 WeakPolarHBondContact OE1-CD 3.46Å; E19-K22 IonicContact OE1-NZ 2.81Å; E19-K22 PolarHBondContact OE1-NZ 2.83Å; E19-K22 IonicContact OE2-NZ 3.63Å; Y20-K22 VanDerWaalsContact C-N 3.34Å; K22-L24 VanDerWaalsContact C-N 3.3Å; K22-L24 PolarHBondContact O-N 3.37Å; K22-G25 WeakPolarHBondContact O-CA 3.47Å; K22-G25 PolarHBondContact O-N 2.68Å
23Q86.8Confident86.4Confident104 Ų10467 Ų6749%0.48636%0.363SS..Hα-helixtrans-67.1-32.1177.1-152.769.3-5.400112.6E19 Y20 M21 G25 V112E19-Q23 WeakPolarHBondContact O-CB 3.45Å; E19-Q23 PolarHBondContact O-N 2.7Å; Y20-Q23 PolarHBondContact O-N 2.82Å; M21-Q23 VanDerWaalsContact C-N 3.33Å; Q23-G25 PolarHBondContact O-N 3.01Å; Q23-V112 HydrophobicContact CB-CG2 4.12Å; Q23-V112 HydrophobicContact CG-CG2 3.91Å
24L81.9Confident86.2Confident54 Ų5465.6 Ų65.628%0.28335%0.354SS..THydrogen-bonded Turntrans-68-15.1169.7-72.6175.6000112.9Y20 M21 K22 V26 R79 C109Y20-L24 HydrophobicContact CD1-CD1 3.92Å; Y20-L24 HydrophobicContact CE1-CD1 3.29Å; Y20-L24 HydrophobicContact CE1-CG 4.2Å; Y20-L24 HydrophobicContact CE2-CD1 4.35Å; Y20-L24 WeakPolarHBondContact O-CG 3.41Å; Y20-L24 PolarHBondContact O-N 3.19Å; M21-L24 WeakPolarHBondContact O-CB 3.33Å; M21-L24 PolarHBondContact O-N 2.77Å; K22-L24 VanDerWaalsContact C-N 3.3Å; K22-L24 PolarHBondContact O-N 3.37Å; L24-V26 HydrophobicContact CB-CG2 4.14Å; L24-R79 PolarHBondContact O-NH1 3.02Å; L24-R79 PolarHBondContact O-NH2 3.29Å; L24-C109 HydrophobicContact CD2-CB 4.41Å
25G83.3Confident86Confident52 Ų5266.4 Ų66.454%0.53636%0.355SS..THydrogen-bonded Turntrans8521.4-176.500000113.8M21 K22 Q23M21-G25 PolarHBondContact O-N 2.95Å; K22-G25 WeakPolarHBondContact O-CA 3.47Å; K22-G25 PolarHBondContact O-N 2.68Å; Q23-G25 PolarHBondContact O-N 3.01Å
26V83.1Confident85.8Confident14 Ų1466.5 Ų66.59%0.08536%0.364CS..  trans-73.1135.3175-178.80000109.6M21 L24 T30 R31M21-V26 HydrophobicContact CB-CB 4.1Å; M21-V26 HydrophobicContact CB-CG2 4.18Å; M21-V26 WeakPolarHBondContact O-CB 3.45Å; M21-V26 WeakPolarHBondContact O-CG2 3.2Å; M21-V26 PolarHBondContact O-N 2.81Å; L24-V26 HydrophobicContact CB-CG2 4.14Å; V26-T30 HydrophobicContact CG1-CG2 3.7Å; V26-R31 HydrophobicContact CB-CG 4.1Å; V26-R31 HydrophobicContact CG1-CG 3.96Å; V26-R31 PolarHBondContact O-NH1 2.83Å
27D86.9Confident85.6Confident114 Ų11464.2 Ų64.261%0.6135%0.351SS*.  trans-64.6149.7-176.8-154.7-80.1000113.7A29 T30 R31D27-A29 VanDerWaalsContact C-N 3.3Å; D27-A29 PolarHBondContact O-N 2.8Å; D27-T30 PolarHBondContact O-N 2.78Å; D27-T30 VanDerWaalsContact O-N 3.12Å; D27-R31 WeakPolarHBondContact O-CG 3.41Å; D27-R31 PolarHBondContact O-N 3.13Å
28F84.4Confident85.5Confident120 Ų12066.4 Ų66.453%0.52637%0.37SS..Hα-helixtrans-57.2-39.8-171-178.5-102.1000113.2R31 K32F28-R31 PolarHBondContact O-N 3.15Å; F28-K32 HydrophobicContact CE1-CD 4.43Å; F28-K32 HydrophobicContact CE1-CG 4.5Å; F28-K32 HydrophobicContact CZ-CG 4.5Å; F28-K32 PolarHBondContact O-N 3.26Å
29A87.7Confident85.3Confident58 Ų5864.6 Ų64.648%0.47936%0.361SS..Hα-helixtrans-62.5-47.1178.600000111.6D27 R31 K32 I33D27-A29 VanDerWaalsContact C-N 3.3Å; D27-A29 PolarHBondContact O-N 2.8Å; A29-R31 VanDerWaalsContact C-N 3.31Å; A29-R31 PolarHBondContact O-N 2.72Å; A29-K32 PolarHBondContact O-N 2.79Å; A29-I33 WeakPolarHBondContact O-CG1 2.95Å; A29-I33 PolarHBondContact O-N 3.36Å; A29-I33 VanDerWaalsContact O-N 3.16Å
30T84.3Confident85.3Confident72 Ų7262.3 Ų62.344%0.44235%0.353SS..Hα-helixtrans-62.7-39.1177.6-51.70000111.1V26 D27 I33 A34V26-T30 HydrophobicContact CG1-CG2 3.7Å; D27-T30 PolarHBondContact O-N 2.78Å; D27-T30 VanDerWaalsContact O-N 3.12Å; T30-I33 PolarHBondContact O-N 2.68Å; T30-A34 VanDerWaalsContact O-CB 3.22Å; T30-A34 WeakPolarHBondContact O-CB 3.09Å; T30-A34 PolarHBondContact O-N 2.62Å
31R86.8Confident85.4Confident32 Ų3260.8 Ų60.812%0.12135%0.348CS..Hα-helixtrans-63.7-41.1176.3-61.9-162.9-52.6-10611112.9D18 M21 V26 D27 F28 A29 A34 N35D18-R31 IonicContact OD1-NE 3.05Å; D18-R31 WeakPolarHBondContact OD2-CB 3.38Å; D18-R31 IonicContact OD2-NE 2.87Å; M21-R31 HydrophobicContact CB-CG 3.74Å; M21-R31 HydrophobicContact CE-CB 3.86Å; M21-R31 HydrophobicContact CE-CG 4.13Å; M21-R31 HydrophobicContact SD-CG 4.39Å; V26-R31 HydrophobicContact CB-CG 4.1Å; V26-R31 HydrophobicContact CG1-CG 3.96Å; V26-R31 PolarHBondContact O-NH1 2.83Å; D27-R31 WeakPolarHBondContact O-CG 3.41Å; D27-R31 PolarHBondContact O-N 3.13Å; F28-R31 PolarHBondContact O-N 3.15Å; A29-R31 VanDerWaalsContact C-N 3.31Å; A29-R31 PolarHBondContact O-N 2.72Å; R31-A34 PolarHBondContact O-N 2.87Å; R31-N35 WeakPolarHBondContact O-CB 3.32Å; R31-N35 PolarHBondContact O-N 2.78Å; R31-N35 PolarHBondContact O-ND2 2.81Å
32K87.1Confident85.7Confident142 Ų14263.8 Ų63.862%0.61736%0.362SS*.Hα-helixtrans-61.8-46.4176.4-103.8-153.3175.6-171.90111.8F28 A29 A36F28-K32 HydrophobicContact CE1-CD 4.43Å; F28-K32 HydrophobicContact CE1-CG 4.5Å; F28-K32 HydrophobicContact CZ-CG 4.5Å; F28-K32 PolarHBondContact O-N 3.26Å; A29-K32 PolarHBondContact O-N 2.79Å; K32-A36 PolarHBondContact O-N 2.85Å; K32-A36 VanDerWaalsContact O-N 3.15Å
33I85.9Confident85.8Confident85 Ų8559.6 Ų59.644%0.43634%0.344SS..Hα-helixtrans-62.7-49.3177.6-63166.8000109.5A29 T30 N35 A36 L37A29-I33 WeakPolarHBondContact O-CG1 2.95Å; A29-I33 PolarHBondContact O-N 3.36Å; A29-I33 VanDerWaalsContact O-N 3.16Å; T30-I33 PolarHBondContact O-N 2.68Å; I33-N35 VanDerWaalsContact C-N 3.32Å; I33-N35 PolarHBondContact O-N 2.62Å; I33-A36 PolarHBondContact O-N 3.27Å; I33-A36 VanDerWaalsContact O-N 3.08Å; I33-L37 HydrophobicContact CG2-CD1 3.95Å; I33-L37 HydrophobicContact CG2-CG 4.37Å; I33-L37 VanDerWaalsContact O-CG 3.29Å; I33-L37 WeakPolarHBondContact O-CG 3.35Å; I33-L37 PolarHBondContact O-N 2.83Å
34A83.5Confident85.9Confident23 Ų2357.1 Ų57.119%0.1934%0.338CS..Hα-helixtrans-65.2-30.4-17700000114F17 M21 T30 R31F17-A34 HydrophobicContact CE1-CB 3.95Å; M21-A34 HydrophobicContact CE-CB 3.92Å; M21-A34 HydrophobicContact SD-CB 3.58Å; M21-A34 VanDerWaalsContact SD-CB 3.58Å; T30-A34 VanDerWaalsContact O-CB 3.22Å; T30-A34 WeakPolarHBondContact O-CB 3.09Å; T30-A34 PolarHBondContact O-N 2.62Å; R31-A34 PolarHBondContact O-N 2.87Å
35N84.6Confident86.2Confident64 Ų6456.5 Ų56.534%0.34233%0.334SS..Hα-helixtrans-74-32172.1-84.6-62.9000113D18 M21 R31 I33 L37D18-N35 VanDerWaalsContact CB-ND2 3.33Å; D18-N35 WeakPolarHBondContact CB-ND2 3.37Å; D18-N35 PolarHBondContact OD2-ND2 2.84Å; M21-N35 VanDerWaalsContact CE-ND2 3.31Å; M21-N35 WeakPolarHBondContact CE-ND2 3.27Å; R31-N35 WeakPolarHBondContact O-CB 3.32Å; R31-N35 PolarHBondContact O-N 2.78Å; R31-N35 PolarHBondContact O-ND2 2.81Å; I33-N35 VanDerWaalsContact C-N 3.32Å; I33-N35 PolarHBondContact O-N 2.62Å; N35-L37 VanDerWaalsContact C-N 3.29Å
36A85.2Confident86.4Confident83 Ų8360 Ų6069%0.68634%0.341SS*.Hα-helixtrans-73.5-23.8175.200000112.4K32 I33K32-A36 PolarHBondContact O-N 2.85Å; K32-A36 VanDerWaalsContact O-N 3.15Å; I33-A36 PolarHBondContact O-N 3.27Å; I33-A36 VanDerWaalsContact O-N 3.08Å
37L84.6Confident86.6Confident35 Ų3562.6 Ų62.618%0.18337%0.37CS..  trans-79.8133178.8-66.7171.7000111.9I33 N35 P39 F58I33-L37 HydrophobicContact CG2-CD1 3.95Å; I33-L37 HydrophobicContact CG2-CG 4.37Å; I33-L37 VanDerWaalsContact O-CG 3.29Å; I33-L37 WeakPolarHBondContact O-CG 3.35Å; I33-L37 PolarHBondContact O-N 2.83Å; N35-L37 VanDerWaalsContact C-N 3.29Å; L37-P39 VanDerWaalsContact O-CD 3.23Å; L37-P39 WeakPolarHBondContact O-CD 3.37Å; L37-F58 HydrophobicContact CD1-CB 3.65Å; L37-F58 HydrophobicContact CD1-CG 4.34Å; L37-F58 HydrophobicContact CD2-CB 3.83Å; L37-F58 HydrophobicContact CG-CB 4.41Å
38S83.9Confident86.5Confident73 Ų7362.2 Ų62.251%0.5137%0.368SS..  trans-111.386.1172.3-65.60000109.8
39P84.6Confident86.5Confident13 Ų1361.5 Ų61.58%0.08437%0.366CS..  trans-68.5144-179.924.3-31.4000112.3M11 L37 T54 S55M11-P39 WeakPolarHBondContact CB-O 3.48Å; M11-P39 VanDerWaalsContact CE-CD 3.45Å; M11-P39 HydrophobicContact CE-CG 3.43Å; M11-P39 VanDerWaalsContact CE-CG 3.43Å; L37-P39 VanDerWaalsContact O-CD 3.23Å; L37-P39 WeakPolarHBondContact O-CD 3.37Å; P39-T54 HydrophobicContact CB-CG2 3.77Å; P39-S55 CarbonylContact C-O 3.59Å; P39-S55 WeakPolarHBondContact CA-O 3.5Å
40S88.2Confident86.5Confident27 Ų2759 Ų5919%0.18934%0.344CS..EExtended strand (participates in β ladder)trans-92.6136.6165.2-19.40000108.9Y9 T54 S55Y9-S40 CarbonylContact O-C 3.37Å; Y9-S40 VanDerWaalsContact O-CA 3.3Å; Y9-S40 WeakPolarHBondContact O-CA 3.41Å; S40-T54 CarbonylContact O-C 3.51Å; S40-T54 WeakPolarHBondContact O-CA 3.29Å; S40-S55 PolarHBondContact N-O 2.88Å; S40-S55 PolarHBondContact O-N 3.14Å; S40-S55 PolarHBondContact OG-O 2.95Å
41I89.3Confident86.7Confident3 Ų356.8 Ų56.82%0.01533%0.331CS..EExtended strand (participates in β ladder)trans-107.9128.8173.5-61.4178.5000108.1K8 Y9 I43 V52 K53 T54 F99 Y118K8-I41 CarbonylContact C-O 3.52Å; Y9-I41 WeakPolarHBondContact CA-O 3.39Å; Y9-I41 WeakPolarHBondContact CB-O 3.38Å; Y9-I41 PolarHBondContact N-O 3.17Å; Y9-I41 PolarHBondContact O-N 3.2Å; I41-I43 HydrophobicContact CG2-CD1 4.33Å; I41-I43 HydrophobicContact CG2-CG1 3.85Å; I41-V52 HydrophobicContact CG2-CG1 3.66Å; I41-K53 CarbonylContact C-O 3.6Å; I41-K53 WeakPolarHBondContact CA-O 3.46Å; I41-T54 HydrophobicContact CG1-CG2 4.32Å; I41-F99 HydrophobicContact CD1-CE1 4.04Å; I41-F99 HydrophobicContact CD1-CZ 4.24Å; I41-Y118 HydrophobicContact CD1-CD1 4.08Å; I41-Y118 HydrophobicContact CD1-CE1 3.45Å; I41-Y118 VanDerWaalsContact CD1-CE1 3.45Å; I41-Y118 HydrophobicContact CD1-CE2 3.98Å; I41-Y118 HydrophobicContact CG1-CD1 4.22Å; I41-Y118 HydrophobicContact CG1-CE1 3.69Å
42E90.5Very high86.7Confident73 Ų7356.4 Ų56.434%0.34133%0.332SS..EExtended strand (participates in β ladder)trans-116.5124.5171.7-172.9171.985.600108.3G7 K8 V52 K53G7-E42 WeakPolarHBondContact O-CA 3.27Å; K8-E42 HydrophobicContact CG-CB 4.5Å; E42-V52 CarbonylContact O-C 3.59Å; E42-V52 WeakPolarHBondContact O-CA 3.07Å; E42-K53 HydrophobicContact CB-CB 4.31Å; E42-K53 PolarHBondContact N-O 2.8Å; E42-K53 PolarHBondContact O-N 3.46Å
43I89.3Confident86.7Confident10 Ų1053.3 Ų53.35%0.05132%0.319CS..EExtended strand (participates in β ladder)trans-113.2126.3179.7-54-170000108.1F5 V6 G7 I41 W50 T51 V52 F103F5-I43 WeakPolarHBondContact O-CB 3.05Å; V6-I43 CarbonylContact C-O 3.54Å; V6-I43 VanDerWaalsContact CA-O 3.26Å; V6-I43 WeakPolarHBondContact CA-O 3.14Å; V6-I43 WeakPolarHBondContact CG1-O 3.34Å; G7-I43 PolarHBondContact N-O 3.19Å; G7-I43 PolarHBondContact O-N 2.68Å; I41-I43 HydrophobicContact CG2-CD1 4.33Å; I41-I43 HydrophobicContact CG2-CG1 3.85Å; I43-W50 HydrophobicContact CG2-CE3 4.08Å; I43-W50 HydrophobicContact CG2-CZ3 4.24Å; I43-T51 WeakPolarHBondContact CA-O 3.32Å; I43-V52 HydrophobicContact CG1-CG1 4.35Å; I43-V52 HydrophobicContact CG1-CG2 4.34Å; I43-F103 HydrophobicContact CD1-CE1 3.75Å; I43-F103 HydrophobicContact CD1-CZ 3.69Å; I43-F103 HydrophobicContact CG1-CE1 4.49Å
44S90Very high86.7Confident52 Ų5251.4 Ų51.436%0.36431%0.311SS..EExtended strand (participates in β ladder)trans-128.4140.9177.6-56.80000108.9T51S44-T51 PolarHBondContact N-O 2.83Å; S44-T51 PolarHBondContact O-N 2.74Å
45I87.9Confident86.8Confident42 Ų4251.9 Ų51.922%0.21531%0.313CS..EExtended strand (participates in β ladder)trans-125.4124.3179.8-58.6172.8000107.8A2 V6 G47 H49 W50A2-I45 HydrophobicContact CB-CD1 3.8Å; A2-I45 VanDerWaalsContact O-CD1 3.27Å; A2-I45 WeakPolarHBondContact O-CD1 3.39Å; V6-I45 HydrophobicContact CG2-CB 3.89Å; V6-I45 HydrophobicContact CG2-CD1 3.61Å; V6-I45 HydrophobicContact CG2-CG1 3.59Å; I45-G47 WeakPolarHBondContact CG2-O 3.42Å; I45-H49 CarbonylContact C-O 3.58Å; I45-H49 WeakPolarHBondContact CA-O 3.34Å; I45-W50 HydrophobicContact CD1-CD2 3.86Å; I45-W50 HydrophobicContact CD1-CE3 3.91Å; I45-W50 HydrophobicContact CD1-CH2 3.55Å; I45-W50 HydrophobicContact CD1-CZ2 3.51Å; I45-W50 HydrophobicContact CD1-CZ3 3.75Å; I45-W50 HydrophobicContact CG1-CD2 3.78Å; I45-W50 HydrophobicContact CG1-CE3 3.96Å; I45-W50 HydrophobicContact CG1-CG 4.2Å; I45-W50 HydrophobicContact CG1-CH2 4.48Å; I45-W50 HydrophobicContact CG1-CZ2 4.34Å; I45-W50 HydrophobicContact CG1-CZ3 4.29Å
46D88Confident86.7Confident125 Ų12550.2 Ų50.267%0.66831%0.307SS*.EExtended strand (participates in β ladder)trans-120.194.8175.1-172.2-116.5000108.9D48 H49D46-D48 PolarHBondContact O-N 2.94Å; D46-D48 VanDerWaalsContact O-N 3.13Å; D46-H49 PolarHBondContact N-O 3.04Å; D46-H49 WeakPolarHBondContact O-CB 3.18Å; D46-H49 PolarHBondContact O-N 2.85Å
47G85.8Confident86.3Confident68 Ų6852.8 Ų52.870%0.70131%0.314SS*.THydrogen-bonded Turntrans60.5-113.1-169.900000112.1I45I45-G47 WeakPolarHBondContact CG2-O 3.42Å
48D84.4Confident85.8Confident106 Ų10658.4 Ų58.457%0.56734%0.337SS*.THydrogen-bonded Turntrans-92.8-4.8175.7-91.2-82.9000113.9D46D46-D48 PolarHBondContact O-N 2.94Å; D46-D48 VanDerWaalsContact O-N 3.13Å
49H85.8Confident85.5Confident106 Ų10660.5 Ų60.549%0.49134%0.337SS..EExtended strand (participates in β ladder)trans-90.2118.1179.5-59.591.2000110.4I45 D46 F65 V66I45-H49 CarbonylContact C-O 3.58Å; I45-H49 WeakPolarHBondContact CA-O 3.34Å; D46-H49 PolarHBondContact N-O 3.04Å; D46-H49 WeakPolarHBondContact O-CB 3.18Å; D46-H49 PolarHBondContact O-N 2.85Å; H49-F65 CarbonylContact C-O 3.6Å; H49-V66 VanDerWaalsContact CD2-CG2 3.47Å; H49-V66 WeakPolarHBondContact CD2-CG2 3.45Å
50W87.1Confident85.3Confident4 Ų463.3 Ų63.32%0.01536%0.357CS..EExtended strand (participates in β ladder)trans-98.2126.3174.2-73.659.5000109.1A2 F5 I43 I45 K64 F65 L67 L85 L92A2-W50 HydrophobicContact CB-CH2 4.19Å; A2-W50 HydrophobicContact CB-CZ2 3.64Å; F5-W50 HydrophobicContact CB-CH2 4.26Å; F5-W50 HydrophobicContact CB-CZ3 4.05Å; F5-W50 AromaticContact CD2-CH2 3.71Å; F5-W50 HydrophobicContact CD2-CH2 3.71Å; F5-W50 HydrophobicContact CD2-CZ3 4.27Å; F5-W50 HydrophobicContact CE2-CH2 4.4Å; F5-W50 HydrophobicContact CG-CH2 4.27Å; F5-W50 HydrophobicContact CG-CZ3 4.38Å; I43-W50 HydrophobicContact CG2-CE3 4.08Å; I43-W50 HydrophobicContact CG2-CZ3 4.24Å; I45-W50 HydrophobicContact CD1-CD2 3.86Å; I45-W50 HydrophobicContact CD1-CE3 3.91Å; I45-W50 HydrophobicContact CD1-CH2 3.55Å; I45-W50 HydrophobicContact CD1-CZ2 3.51Å; I45-W50 HydrophobicContact CD1-CZ3 3.75Å; I45-W50 HydrophobicContact CG1-CD2 3.78Å; I45-W50 HydrophobicContact CG1-CE3 3.96Å; I45-W50 HydrophobicContact CG1-CG 4.2Å; I45-W50 HydrophobicContact CG1-CH2 4.48Å; I45-W50 HydrophobicContact CG1-CZ2 4.34Å; I45-W50 HydrophobicContact CG1-CZ3 4.29Å; W50-K64 CarbonylContact O-C 3.56Å; W50-K64 WeakPolarHBondContact O-CA 3.25Å; W50-F65 HydrophobicContact CB-CB 4.34Å; W50-F65 HydrophobicContact CB-CD2 4.49Å; W50-F65 PolarHBondContact N-O 3.22Å; W50-F65 PolarHBondContact O-N 2.97Å; W50-L67 HydrophobicContact CZ2-CD1 4.11Å; W50-L67 VanDerWaalsContact NE1-CD1 3.32Å; W50-L85 HydrophobicContact CD2-CD2 4.45Å; W50-L85 HydrophobicContact CE3-CD2 4.29Å; W50-L92 HydrophobicContact CE3-CD2 4.03Å; W50-L92 HydrophobicContact CH2-CD1 3.65Å; W50-L92 HydrophobicContact CH2-CD2 3.84Å; W50-L92 HydrophobicContact CH2-CG 4.21Å; W50-L92 HydrophobicContact CZ2-CD2 4.46Å; W50-L92 HydrophobicContact CZ3-CD1 3.51Å; W50-L92 HydrophobicContact CZ3-CD2 3.6Å; W50-L92 HydrophobicContact CZ3-CG 4.17Å
51T88.2Confident85Confident26 Ų2665.4 Ų65.416%0.1636%0.364CS..EExtended strand (participates in β ladder)trans-111.2121.2172.2-55.50000107.9I43 S44 E62 A63 K64I43-T51 WeakPolarHBondContact CA-O 3.32Å; S44-T51 PolarHBondContact N-O 2.83Å; S44-T51 PolarHBondContact O-N 2.74Å; T51-E62 HydrophobicContact CG2-CG 3.69Å; T51-A63 WeakPolarHBondContact CA-O 3.33Å; T51-K64 HydrophobicContact CG2-CG 4.2Å
52V86.6Confident84.8Confident25 Ų2570.4 Ų70.415%0.15239%0.387CS..EExtended strand (participates in β ladder)trans-113.3112170.9-175.20000107.5I41 E42 I43 A63 F65I41-V52 HydrophobicContact CG2-CG1 3.66Å; E42-V52 CarbonylContact O-C 3.59Å; E42-V52 WeakPolarHBondContact O-CA 3.07Å; I43-V52 HydrophobicContact CG1-CG1 4.35Å; I43-V52 HydrophobicContact CG1-CG2 4.34Å; V52-A63 PolarHBondContact N-O 3.29Å; V52-A63 PolarHBondContact O-N 2.86Å; V52-F65 HydrophobicContact CB-CE2 3.82Å; V52-F65 HydrophobicContact CG2-CD2 4.12Å; V52-F65 HydrophobicContact CG2-CE2 3.66Å
53K87.2Confident84.4Confident76 Ų7667.5 Ų67.533%0.3338%0.376SS..EExtended strand (participates in β ladder)trans-103.8117.4177.5-172.8176-178.1179.20109I41 E42 E61 E62I41-K53 CarbonylContact C-O 3.6Å; I41-K53 WeakPolarHBondContact CA-O 3.46Å; E42-K53 HydrophobicContact CB-CB 4.31Å; E42-K53 PolarHBondContact N-O 2.8Å; E42-K53 PolarHBondContact O-N 3.46Å; K53-E61 CarbonylContact C-O 3.59Å; K53-E61 WeakPolarHBondContact CA-O 3.43Å; K53-E62 HydrophobicContact CG-CB 4.47Å
54T86.3Confident84.2Confident46 Ų4673.1 Ų73.128%0.28240%0.4SS..EExtended strand (participates in β ladder)trans-103.9107177.1-510000108.2P39 S40 I41 S60 E61P39-T54 HydrophobicContact CB-CG2 3.77Å; S40-T54 CarbonylContact O-C 3.51Å; S40-T54 WeakPolarHBondContact O-CA 3.29Å; I41-T54 HydrophobicContact CG1-CG2 4.32Å; T54-S60 CarbonylContact O-C 3.49Å; T54-S60 WeakPolarHBondContact O-CA 3.4Å; T54-E61 PolarHBondContact N-O 2.85Å; T54-E61 PolarHBondContact O-N 3.23Å
55S85.8Confident83.9Confident32 Ų3271.2 Ų71.222%0.22439%0.385CS..EExtended strand (participates in β ladder)trans-105.7124.3-178.5-59.60000109.9P39 S40P39-S55 CarbonylContact C-O 3.59Å; P39-S55 WeakPolarHBondContact CA-O 3.5Å; S40-S55 PolarHBondContact N-O 2.88Å; S40-S55 PolarHBondContact O-N 3.14Å; S40-S55 PolarHBondContact OG-O 2.95Å
56S82.4Confident83.8Confident30 Ų3070.9 Ų70.921%0.2139%0.385CS..  trans-126.5164.1172.867.40000110.5F58 K59S56-F58 PolarHBondContact O-N 3.4Å; S56-K59 PolarHBondContact N-O 2.87Å; S56-K59 PolarHBondContact O-N 2.06Å; S56-K59 PolarHBondContact OG-N 2.78Å; S56-K59 VanDerWaalsContact OG-N 3.15Å; S56-K59 PolarHBondContact OG-O 2.89Å
57T77.5Confident83.4Confident137 Ų13767.2 Ų67.284%0.8437%0.365SS*.SBendtrans-57.4-22.4177.4-24.70000112.9
58F73.2Confident83Confident152 Ų15265.7 Ų65.767%0.66735%0.349SS*.SBendtrans-93.9-46.9-179.6-171.2-103.9000112.6L37 S56L37-F58 HydrophobicContact CD1-CB 3.65Å; L37-F58 HydrophobicContact CD1-CG 4.34Å; L37-F58 HydrophobicContact CD2-CB 3.83Å; L37-F58 HydrophobicContact CG-CB 4.41Å; S56-F58 PolarHBondContact O-N 3.4Å
59K77.3Confident82.9Confident117 Ų11767.4 Ų67.451%0.50935%0.352SS..  trans-153.4146-176.2-156.9169.7-174.7-179.30111.3S56 L76S56-K59 PolarHBondContact N-O 2.87Å; S56-K59 PolarHBondContact O-N 2.06Å; S56-K59 PolarHBondContact OG-N 2.78Å; S56-K59 VanDerWaalsContact OG-N 3.15Å; S56-K59 PolarHBondContact OG-O 2.89Å; K59-L76 HydrophobicContact CD-CD2 4.29Å
60S81.6Confident82.5Confident73 Ų7367.8 Ų67.851%0.5135%0.354SS..EExtended strand (participates in β ladder)trans-109.9130.7171.1-51.60000109T54T54-S60 CarbonylContact O-C 3.49Å; T54-S60 WeakPolarHBondContact O-CA 3.4Å
61E81.8Confident82.1Confident71 Ų7169.8 Ų69.833%0.33237%0.366SS..EExtended strand (participates in β ladder)trans-123136.5177.6-67.3-178.6107.300109.1K53 T54 L76K53-E61 CarbonylContact C-O 3.59Å; K53-E61 WeakPolarHBondContact CA-O 3.43Å; T54-E61 PolarHBondContact N-O 2.85Å; T54-E61 PolarHBondContact O-N 3.23Å; E61-L76 WeakPolarHBondContact OE2-CD1 3.46Å; E61-L76 WeakPolarHBondContact OE2-CG 3.3Å
62E84Confident81.5Confident108 Ų10872.8 Ų72.851%0.50538%0.379SS..EExtended strand (participates in β ladder)trans-114.5131.4174.8175.517788.700108.8T51 K53 K64T51-E62 HydrophobicContact CG2-CG 3.69Å; K53-E62 HydrophobicContact CG-CB 4.47Å; E62-K64 HydrophobicContact CG-CG 4.5Å; E62-K64 WeakPolarHBondContact OE1-CE 3.33Å; E62-K64 IonicContact OE1-NZ 3.36Å; E62-K64 PolarHBondContact OE1-NZ 3.05Å
63A82.9Confident80.8Confident12 Ų1273.9 Ų73.910%0.09938%0.383CS..EExtended strand (participates in β ladder)trans-125.7128.2174.500000110T51 V52 F65 M73T51-A63 WeakPolarHBondContact CA-O 3.33Å; V52-A63 PolarHBondContact N-O 3.29Å; V52-A63 PolarHBondContact O-N 2.86Å; A63-F65 HydrophobicContact CB-CE1 3.95Å; A63-F65 HydrophobicContact CB-CE2 3.59Å; A63-F65 HydrophobicContact CB-CZ 3.19Å; A63-F65 VanDerWaalsContact O-CE2 3.27Å; A63-F65 WeakPolarHBondContact O-CE2 3.26Å; A63-M73 HydrophobicContact CB-CE 3.72Å; A63-M73 HydrophobicContact CB-SD 3.63Å
64K85.6Confident80Confident128 Ų12874.3 Ų74.356%0.55739%0.391SS*.EExtended strand (participates in β ladder)trans-107.4134.2178.3-63.2-177.8-173.3173.90109.5W50 T51 E62W50-K64 CarbonylContact O-C 3.56Å; W50-K64 WeakPolarHBondContact O-CA 3.25Å; T51-K64 HydrophobicContact CG2-CG 4.2Å; E62-K64 HydrophobicContact CG-CG 4.5Å; E62-K64 WeakPolarHBondContact OE1-CE 3.33Å; E62-K64 IonicContact OE1-NZ 3.36Å; E62-K64 PolarHBondContact OE1-NZ 3.05Å
65F83.3Confident79.1Confident11 Ų1175.1 Ų75.15%0.04840%0.396CS..EExtended strand (participates in β ladder)trans-134.4152.1-175.7-43.2-84000109.8H49 W50 V52 A63 V71 M73 V83 L85H49-F65 CarbonylContact C-O 3.6Å; W50-F65 HydrophobicContact CB-CB 4.34Å; W50-F65 HydrophobicContact CB-CD2 4.49Å; W50-F65 PolarHBondContact N-O 3.22Å; W50-F65 PolarHBondContact O-N 2.97Å; V52-F65 HydrophobicContact CB-CE2 3.82Å; V52-F65 HydrophobicContact CG2-CD2 4.12Å; V52-F65 HydrophobicContact CG2-CE2 3.66Å; A63-F65 HydrophobicContact CB-CE1 3.95Å; A63-F65 HydrophobicContact CB-CE2 3.59Å; A63-F65 HydrophobicContact CB-CZ 3.19Å; A63-F65 VanDerWaalsContact O-CE2 3.27Å; A63-F65 WeakPolarHBondContact O-CE2 3.26Å; F65-V71 HydrophobicContact CD1-CB 4.48Å; F65-M73 HydrophobicContact CE1-SD 3.65Å; F65-M73 HydrophobicContact CZ-SD 3.86Å; F65-V83 HydrophobicContact CE1-CG2 4.38Å; F65-L85 HydrophobicContact CB-CB 4.48Å; F65-L85 HydrophobicContact CB-CD1 4.21Å; F65-L85 HydrophobicContact CD1-CD1 3.83Å; F65-L85 HydrophobicContact CD2-CD1 3.99Å; F65-L85 HydrophobicContact CE1-CD1 4.1Å; F65-L85 HydrophobicContact CE2-CD1 4.25Å; F65-L85 HydrophobicContact CG-CD1 3.73Å; F65-L85 HydrophobicContact CZ-CD1 4.28Å
66V84.2Confident78Confident36 Ų3679.3 Ų79.322%0.21842%0.416CS..EExtended strand (participates in β ladder)trans-115.9133.6164.3178.20000106.5H49 G68 K69H49-V66 VanDerWaalsContact CD2-CG2 3.47Å; H49-V66 WeakPolarHBondContact CD2-CG2 3.45Å; V66-G68 PolarHBondContact O-N 2.8Å; V66-K69 HydrophobicContact CB-CB 4.18Å; V66-K69 HydrophobicContact CB-CD 4.28Å; V66-K69 HydrophobicContact CB-CG 4.47Å; V66-K69 HydrophobicContact CG1-CD 4.47Å; V66-K69 PolarHBondContact O-N 2.81Å
67L80.4Confident77.1Confident48 Ų4880.9 Ų80.925%0.25142%0.422SS..THydrogen-bonded Turntrans-54.3129.3180-81.4167.2000110.4W50 K69 L85 R87W50-L67 HydrophobicContact CZ2-CD1 4.11Å; W50-L67 VanDerWaalsContact NE1-CD1 3.32Å; L67-K69 VanDerWaalsContact C-N 3.27Å; L67-K69 PolarHBondContact O-N 3.28Å; L67-L85 HydrophobicContact CD2-CB 4.46Å; L67-R87 HydrophobicContact CD2-CB 3.9Å
68G78.3Confident76.6Confident36 Ų3677 Ų7737%0.37141%0.409SS..THydrogen-bonded Turntrans80.3-11.4-179.100000116.1V66 R84 L85V66-G68 PolarHBondContact O-N 2.8Å; G68-R84 WeakPolarHBondContact O-CD 3.42Å; G68-R84 PolarHBondContact O-NE 2.87Å; G68-L85 PolarHBondContact N-O 3.17Å
69K81Confident76.4Confident141 Ų14175.3 Ų75.361%0.61340%0.398SS*.  trans-89.2140.9172.9-84.7-169.6172.1179.60111.9V66 L67V66-K69 HydrophobicContact CB-CB 4.18Å; V66-K69 HydrophobicContact CB-CD 4.28Å; V66-K69 HydrophobicContact CB-CG 4.47Å; V66-K69 HydrophobicContact CG1-CD 4.47Å; V66-K69 PolarHBondContact O-N 2.81Å; L67-K69 VanDerWaalsContact C-N 3.27Å; L67-K69 PolarHBondContact O-N 3.28Å
70Q78Confident76.1Confident115 Ų11578.5 Ų78.554%0.53741%0.407SS..EExtended strand (participates in β ladder)trans-76.9133.4167-97159.7-24.800109.4V83 R84Q70-V83 CarbonylContact C-O 3.47Å; Q70-V83 WeakPolarHBondContact CA-O 3.43Å; Q70-R84 HydrophobicContact CG-CB 3.96Å; Q70-R84 HydrophobicContact CG-CG 4.34Å; Q70-R84 VanDerWaalsContact OE1-NH2 3.17Å
71V77.6Confident75.6Confident46 Ų4677.2 Ų77.228%0.27940%0.396SS..EExtended strand (participates in β ladder)trans-122.3134.7172173.80000107F65 M73 N82 V83F65-V71 HydrophobicContact CD1-CB 4.48Å; V71-M73 HydrophobicContact CG1-CG 4.43Å; V71-N82 CarbonylContact O-C 3.52Å; V71-V83 PolarHBondContact N-O 3.32Å; V71-V83 WeakPolarHBondContact O-CG2 3.39Å; V71-V83 PolarHBondContact O-N 3.28Å
72E76.7Confident75.2Confident89 Ų8977.2 Ų77.242%0.41640%0.398SS..EExtended strand (participates in β ladder)trans-87.4119.6173.2-150.6179.785.200108.8R80 V81 N82E72-R80 HydrophobicContact CG-CB 4.41Å; E72-R80 IonicContact OE1-CZ 3.99Å; E72-R80 IonicContact OE1-NE 2.68Å; E72-R80 PolarHBondContact OE1-NE 3.07Å; E72-R80 IonicContact OE1-NH2 2.96Å; E72-R80 PolarHBondContact OE1-NH2 2.92Å; E72-V81 WeakPolarHBondContact CA-O 3.1Å; E72-N82 WeakPolarHBondContact CB-OD1 3.42Å; E72-N82 WeakPolarHBondContact CG-OD1 3.41Å
73M71.4Confident74.5Confident48 Ų4872.2 Ų72.224%0.23638%0.375CS..EExtended strand (participates in β ladder)trans-112.3139.9174.7-83.5-178.366.700109.7A63 F65 V71 R80 V81 V83 W94A63-M73 HydrophobicContact CB-CE 3.72Å; A63-M73 HydrophobicContact CB-SD 3.63Å; F65-M73 HydrophobicContact CE1-SD 3.65Å; F65-M73 HydrophobicContact CZ-SD 3.86Å; V71-M73 HydrophobicContact CG1-CG 4.43Å; M73-R80 CarbonylContact O-C 3.52Å; M73-R80 WeakPolarHBondContact O-CA 3.47Å; M73-V81 HydrophobicContact CB-CG2 4.25Å; M73-V81 PolarHBondContact N-O 2.71Å; M73-V81 WeakPolarHBondContact O-CG2 3.37Å; M73-V81 PolarHBondContact O-N 2.76Å; M73-V83 HydrophobicContact CB-CG2 3.95Å; M73-V83 HydrophobicContact CG-CG2 3.85Å; M73-V83 HydrophobicContact SD-CG2 3.86Å; M73-W94 HydrophobicContact SD-CZ2 4.25Å
74T69.7Low74.1Confident84 Ų8475.8 Ų75.852%0.51539%0.386SS..EExtended strand (participates in β ladder)trans-90.4115.6166.1-53.50000107.8
75T68.2Low73.4Confident63 Ų6370.2 Ų70.239%0.38736%0.362SS..  trans-68.1158.1175-19.50000109.9D77 G78 R79T75-D77 PolarHBondContact O-N 2.83Å; T75-G78 PolarHBondContact O-N 2.82Å; T75-R79 PolarHBondContact N-O 2.88Å; T75-R79 PolarHBondContact OG1-O 3.38Å
76L63.5Low72.9Confident121 Ų12174.7 Ų74.763%0.63438%0.382SS*.THydrogen-bonded Turntrans-52.9-24.8174.6-75.2161.7000113.9K59 E61 G78K59-L76 HydrophobicContact CD-CD2 4.29Å; E61-L76 WeakPolarHBondContact OE2-CD1 3.46Å; E61-L76 WeakPolarHBondContact OE2-CG 3.3Å; L76-G78 PolarHBondContact O-N 3.41Å
77D62Low72.2Confident62 Ų6279.2 Ų79.233%0.33240%0.395SS..THydrogen-bonded Turntrans-78.15.1174.6-156.3-116.1000113.6T75 R79T75-D77 PolarHBondContact O-N 2.83Å; D77-R79 PolarHBondContact O-N 2.82Å; D77-R79 IonicContact OD1-CZ 2.98Å; D77-R79 VanDerWaalsContact OD1-CZ 3.28Å; D77-R79 IonicContact OD1-NE 2.62Å; D77-R79 PolarHBondContact OD1-NE 3.4Å; D77-R79 IonicContact OD1-NH2 3.28Å; D77-R79 PolarHBondContact OD1-NH2 3.2Å
78G67Low71.6Confident55 Ų5579.9 Ų79.957%0.56740%0.404SS*.SBendtrans79-2.8-178.400000115.1T75 L76T75-G78 PolarHBondContact O-N 2.82Å; L76-G78 PolarHBondContact O-N 3.41Å
79R68.9Low71.1Confident117 Ų11782.3 Ų82.344%0.44242%0.42SS..  trans-80.4130.3-179.9-58.9-175.1-162.5178.45.5111.6L24 T75 D77L24-R79 PolarHBondContact O-NH1 3.02Å; L24-R79 PolarHBondContact O-NH2 3.29Å; T75-R79 PolarHBondContact N-O 2.88Å; T75-R79 PolarHBondContact OG1-O 3.38Å; D77-R79 PolarHBondContact O-N 2.82Å; D77-R79 IonicContact OD1-CZ 2.98Å; D77-R79 VanDerWaalsContact OD1-CZ 3.28Å; D77-R79 IonicContact OD1-NE 2.62Å; D77-R79 PolarHBondContact OD1-NE 3.4Å; D77-R79 IonicContact OD1-NH2 3.28Å; D77-R79 PolarHBondContact OD1-NH2 3.2Å
80R72Confident70.4Confident184 Ų18478.8 Ų78.869%0.69441%0.413SS*.EExtended strand (participates in β ladder)trans-79.5120171.3-62174.480.9171.13.9109.1E72 M73E72-R80 HydrophobicContact CG-CB 4.41Å; E72-R80 IonicContact OE1-CZ 3.99Å; E72-R80 IonicContact OE1-NE 2.68Å; E72-R80 PolarHBondContact OE1-NE 3.07Å; E72-R80 IonicContact OE1-NH2 2.96Å; E72-R80 PolarHBondContact OE1-NH2 2.92Å; M73-R80 CarbonylContact O-C 3.52Å; M73-R80 WeakPolarHBondContact O-CA 3.47Å
81V71.7Confident69.8Low46 Ų4673.7 Ų73.728%0.27939%0.39SS..EExtended strand (participates in β ladder)trans-122.7129.4179.4-69.50000110E72 M73 V83E72-V81 WeakPolarHBondContact CA-O 3.1Å; M73-V81 HydrophobicContact CB-CG2 4.25Å; M73-V81 PolarHBondContact N-O 2.71Å; M73-V81 WeakPolarHBondContact O-CG2 3.37Å; M73-V81 PolarHBondContact O-N 2.76Å; V81-V83 HydrophobicContact CG2-CG1 4.47Å; V81-V83 PolarHBondContact O-N 3.45Å
82N72.2Confident69Low71 Ų7172 Ų7238%0.3838%0.379SS..EExtended strand (participates in β ladder)trans-87.495.6176-87.2-54.3000110.7V71 E72 Q95V71-N82 CarbonylContact O-C 3.52Å; E72-N82 WeakPolarHBondContact CB-OD1 3.42Å; E72-N82 WeakPolarHBondContact CG-OD1 3.41Å; N82-Q95 VanDerWaalsContact C-OE1 3.25Å; N82-Q95 PolarHBondContact O-NE2 2.95Å; N82-Q95 PolarHBondContact O-OE1 3Å
83V71Confident68.3Low3 Ų371.3 Ų71.32%0.01838%0.375CS..EExtended strand (participates in β ladder)trans-93.6136.4-175.9-89.80000111.4F65 Q70 V71 M73 V81 W94 Q95F65-V83 HydrophobicContact CE1-CG2 4.38Å; Q70-V83 CarbonylContact C-O 3.47Å; Q70-V83 WeakPolarHBondContact CA-O 3.43Å; V71-V83 PolarHBondContact N-O 3.32Å; V71-V83 WeakPolarHBondContact O-CG2 3.39Å; V71-V83 PolarHBondContact O-N 3.28Å; M73-V83 HydrophobicContact CB-CG2 3.95Å; M73-V83 HydrophobicContact CG-CG2 3.85Å; M73-V83 HydrophobicContact SD-CG2 3.86Å; V81-V83 HydrophobicContact CG2-CG1 4.47Å; V81-V83 PolarHBondContact O-N 3.45Å; V83-W94 VanDerWaalsContact CB-NE1 3.28Å; V83-W94 HydrophobicContact CG1-CD2 4.34Å; V83-W94 VanDerWaalsContact CG1-CE2 3.45Å; V83-W94 HydrophobicContact CG1-CG 4.49Å; V83-W94 HydrophobicContact CG1-CZ2 3.76Å; V83-Q95 HydrophobicContact CG1-CB 3.91Å
84R73Confident67.8Low88 Ų8872.4 Ų72.433%0.33238%0.377SS..EExtended strand (participates in β ladder)trans-124.2129.1172.8-162.8177.8-87.3-174.13.3109G68 Q70 F86G68-R84 WeakPolarHBondContact O-CD 3.42Å; G68-R84 PolarHBondContact O-NE 2.87Å; Q70-R84 HydrophobicContact CG-CB 3.96Å; Q70-R84 HydrophobicContact CG-CG 4.34Å; Q70-R84 VanDerWaalsContact OE1-NH2 3.17Å; R84-F86 HydrophobicContact CB-CD2 4.35Å; R84-F86 HydrophobicContact CB-CE2 3.85Å; R84-F86 HydrophobicContact CG-CD2 4.12Å; R84-F86 HydrophobicContact CG-CE2 3.55Å; R84-F86 HydrophobicContact CG-CZ 3.83Å
85L71.9Confident67Low10 Ų1073.6 Ų73.65%0.05238%0.376CS..EExtended strand (participates in β ladder)trans-90.1126.6174.1-115.487.8000109.9W50 F65 L67 G68 L92 W94W50-L85 HydrophobicContact CD2-CD2 4.45Å; W50-L85 HydrophobicContact CE3-CD2 4.29Å; F65-L85 HydrophobicContact CB-CB 4.48Å; F65-L85 HydrophobicContact CB-CD1 4.21Å; F65-L85 HydrophobicContact CD1-CD1 3.83Å; F65-L85 HydrophobicContact CD2-CD1 3.99Å; F65-L85 HydrophobicContact CE1-CD1 4.1Å; F65-L85 HydrophobicContact CE2-CD1 4.25Å; F65-L85 HydrophobicContact CG-CD1 3.73Å; F65-L85 HydrophobicContact CZ-CD1 4.28Å; L67-L85 HydrophobicContact CD2-CB 4.46Å; G68-L85 PolarHBondContact N-O 3.17Å; L85-L92 HydrophobicContact CD2-CD2 3.36Å; L85-L92 HydrophobicContact CG-CD2 4.13Å; L85-W94 VanDerWaalsContact CD1-CD1 3.49Å; L85-W94 HydrophobicContact CD1-CG 4.25Å
86F72Confident66.4Low106 Ų10677 Ų7747%0.46539%0.386SS..EExtended strand (participates in β ladder)trans-122.8135.1170.9-68.1-84.5000110.4R84 L92 F93R84-F86 HydrophobicContact CB-CD2 4.35Å; R84-F86 HydrophobicContact CB-CE2 3.85Å; R84-F86 HydrophobicContact CG-CD2 4.12Å; R84-F86 HydrophobicContact CG-CE2 3.55Å; R84-F86 HydrophobicContact CG-CZ 3.83Å; F86-L92 WeakPolarHBondContact O-CA 3.33Å; F86-F93 HydrophobicContact CB-CB 4.43Å; F86-F93 PolarHBondContact N-O 2.92Å; F86-F93 PolarHBondContact O-N 3.32Å
87R70.1Confident65.6Low131 Ų13171.6 Ų71.649%0.49436%0.358SS..EExtended strand (participates in β ladder)trans-98.8129.5172.7-172.8179.970.599.3-1.8109.3L67L67-R87 HydrophobicContact CD2-CB 3.9Å
88S66.8Low64.5Low62 Ų6272.1 Ų72.143%0.43436%0.358SS..EExtended strand (participates in β ladder)trans-130.1106.1175.1169.90000108.9S90 S91S88-S90 VanDerWaalsContact C-N 3.32Å; S88-S90 PolarHBondContact O-N 3.37Å; S88-S91 PolarHBondContact N-O 2.98Å; S88-S91 PolarHBondContact O-N 2.78Å; S88-S91 VanDerWaalsContact O-O 3.07Å
89A67.8Low63.6Low86 Ų8671 Ų7171%0.71134%0.337SS*.THydrogen-bonded Turntrans41.5-80.1178.800000115.5
90S66.4Low62.3Low67 Ų6769.9 Ų69.947%0.46934%0.335SS..THydrogen-bonded Turntrans-115.56.8-176.755.80000114.9S88 L101S88-S90 VanDerWaalsContact C-N 3.32Å; S88-S90 PolarHBondContact O-N 3.37Å; S90-L101 VanDerWaalsContact C-CD1 3.49Å; S90-L101 WeakPolarHBondContact O-CD1 3.44Å; S90-L101 PolarHBondContact O-N 2.77Å
91S65Low60.9Low9 Ų964.6 Ų64.66%0.06332%0.321CS..EExtended strand (participates in β ladder)trans-137.6141.4-175.3-54.60000111.6S88 F99S88-S91 PolarHBondContact N-O 2.98Å; S88-S91 PolarHBondContact O-N 2.78Å; S88-S91 VanDerWaalsContact O-O 3.07Å; S91-F99 CarbonylContact C-O 3.59Å; S91-F99 VanDerWaalsContact CA-O 3.25Å; S91-F99 WeakPolarHBondContact CA-O 3.47Å
92L62.4Low59.7Low9 Ų971 Ų715%0.04735%0.345CS..EExtended strand (participates in β ladder)trans-97.7138163.7-86.3121.2000109.7F5 W50 L85 F86 F99F5-L92 HydrophobicContact CB-CD1 4.26Å; F5-L92 HydrophobicContact CD1-CD1 3.58Å; F5-L92 HydrophobicContact CD2-CD1 3.59Å; F5-L92 HydrophobicContact CE1-CD1 3.63Å; F5-L92 HydrophobicContact CE2-CD1 3.63Å; F5-L92 HydrophobicContact CG-CD1 3.55Å; F5-L92 HydrophobicContact CZ-CD1 3.64Å; W50-L92 HydrophobicContact CE3-CD2 4.03Å; W50-L92 HydrophobicContact CH2-CD1 3.65Å; W50-L92 HydrophobicContact CH2-CD2 3.84Å; W50-L92 HydrophobicContact CH2-CG 4.21Å; W50-L92 HydrophobicContact CZ2-CD2 4.46Å; W50-L92 HydrophobicContact CZ3-CD1 3.51Å; W50-L92 HydrophobicContact CZ3-CD2 3.6Å; W50-L92 HydrophobicContact CZ3-CG 4.17Å; L85-L92 HydrophobicContact CD2-CD2 3.36Å; L85-L92 HydrophobicContact CG-CD2 4.13Å; F86-L92 WeakPolarHBondContact O-CA 3.33Å; L92-F99 HydrophobicContact CB-CB 4.09Å; L92-F99 PolarHBondContact N-O 2.8Å; L92-F99 PolarHBondContact O-N 3.36Å
93F62.3Low59.3Low75 Ų7568 Ų6833%0.32933%0.329SS..EExtended strand (participates in β ladder)trans-113.7133.7174.1-70.9-95.6000109.3F86 K98F86-F93 HydrophobicContact CB-CB 4.43Å; F86-F93 PolarHBondContact N-O 2.92Å; F86-F93 PolarHBondContact O-N 3.32Å; F93-K98 HydrophobicContact CD1-CB 4.32Å; F93-K98 HydrophobicContact CD1-CD 4.14Å; F93-K98 HydrophobicContact CD1-CG 3.91Å; F93-K98 HydrophobicContact CE1-CB 4.43Å; F93-K98 HydrophobicContact CE1-CD 3.46Å; F93-K98 VanDerWaalsContact CE1-CD 3.46Å; F93-K98 VanDerWaalsContact CE1-CE 3.48Å; F93-K98 HydrophobicContact CE1-CG 3.73Å; F93-K98 HydrophobicContact CG-CG 4.49Å; F93-K98 HydrophobicContact CZ-CD 3.78Å; F93-K98 HydrophobicContact CZ-CG 4.16Å
94W60.3Low58.9Low71 Ų7169.2 Ų69.227%0.26934%0.335SS..EExtended strand (participates in β ladder)trans-13293.2-178.9-176.750.9000109.8M73 V83 L85 K96 C97M73-W94 HydrophobicContact SD-CZ2 4.25Å; V83-W94 VanDerWaalsContact CB-NE1 3.28Å; V83-W94 HydrophobicContact CG1-CD2 4.34Å; V83-W94 VanDerWaalsContact CG1-CE2 3.45Å; V83-W94 HydrophobicContact CG1-CG 4.49Å; V83-W94 HydrophobicContact CG1-CZ2 3.76Å; L85-W94 VanDerWaalsContact CD1-CD1 3.49Å; L85-W94 HydrophobicContact CD1-CG 4.25Å; W94-K96 CarbonylContact O-C 3.48Å; W94-K96 PolarHBondContact O-N 3.22Å; W94-C97 HydrophobicContact CE3-CB 3.95Å; W94-C97 PolarHBondContact N-O 2.75Å; W94-C97 PolarHBondContact O-N 2.78Å
95Q53.6Low58.8Low109 Ų10966.1 Ų66.151%0.50932%0.324SS..THydrogen-bonded Turntrans45.4-48179.9-154.8178.3-2.200118.5N82 V83N82-Q95 VanDerWaalsContact C-OE1 3.25Å; N82-Q95 PolarHBondContact O-NE2 2.95Å; N82-Q95 PolarHBondContact O-OE1 3Å; V83-Q95 HydrophobicContact CG1-CB 3.91Å
96K55.1Low58.9Low136 Ų13667.1 Ų67.159%0.59133%0.329SS*.THydrogen-bonded Turntrans-149.42.4166.5-71.9-163.5-179.9179.80114.4W94 R108W94-K96 CarbonylContact O-C 3.48Å; W94-K96 PolarHBondContact O-N 3.22Å; K96-R108 WeakPolarHBondContact CD-O 3.33Å; K96-R108 PolarHBondContact O-N 2.77Å
97C46.3Very low59Low7 Ų762.3 Ų62.35%0.04731%0.309CS..EExtended strand (participates in β ladder)trans-102.7138.5169.8-56.10000111.6W94 Q105 I106 C107W94-C97 HydrophobicContact CE3-CB 3.95Å; W94-C97 PolarHBondContact N-O 2.75Å; W94-C97 PolarHBondContact O-N 2.78Å; C97-Q105 HydrophobicContact CB-CG 4.49Å; C97-I106 CarbonylContact C-O 3.52Å; C97-I106 WeakPolarHBondContact CA-O 3.42Å; C97-I106 WeakPolarHBondContact CB-O 3.45Å; C97-C107 HydrophobicContact CB-CB 4.25Å; C97-C107 WeakPolarHBondContact CB-SG 3.37Å; C97-C107 VanDerWaalsContact SG-CA 3.56Å; C97-C107 WeakPolarHBondContact SG-CB 3.43Å; C97-C107 CovalentContact SG-SG 2.06Å; C97-C107 PolarHBondContact SG-SG 3.02Å
98K39.4Very low59.2Low73 Ų7363.3 Ų63.332%0.31731%0.312SS..EExtended strand (participates in β ladder)trans-113.6123.8178.5-168175.4-177.2166.80109F93 I106F93-K98 HydrophobicContact CD1-CB 4.32Å; F93-K98 HydrophobicContact CD1-CD 4.14Å; F93-K98 HydrophobicContact CD1-CG 3.91Å; F93-K98 HydrophobicContact CE1-CB 4.43Å; F93-K98 HydrophobicContact CE1-CD 3.46Å; F93-K98 VanDerWaalsContact CE1-CD 3.46Å; F93-K98 VanDerWaalsContact CE1-CE 3.48Å; F93-K98 HydrophobicContact CE1-CG 3.73Å; F93-K98 HydrophobicContact CG-CG 4.49Å; F93-K98 HydrophobicContact CZ-CD 3.78Å; F93-K98 HydrophobicContact CZ-CG 4.16Å; K98-I106 PolarHBondContact N-O 2.82Å; K98-I106 PolarHBondContact O-N 3.05Å
99F47.4Very low59.6Low30 Ų3061.1 Ų61.113%0.13230%0.297CS..EExtended strand (participates in β ladder)trans-103.4121.1172.3-78.4-93.7000109.5I41 S91 L92 L104 Q105I41-F99 HydrophobicContact CD1-CE1 4.04Å; I41-F99 HydrophobicContact CD1-CZ 4.24Å; S91-F99 CarbonylContact C-O 3.59Å; S91-F99 VanDerWaalsContact CA-O 3.25Å; S91-F99 WeakPolarHBondContact CA-O 3.47Å; L92-F99 HydrophobicContact CB-CB 4.09Å; L92-F99 PolarHBondContact N-O 2.8Å; L92-F99 PolarHBondContact O-N 3.36Å; F99-L104 WeakPolarHBondContact CA-O 3.33Å; F99-Q105 HydrophobicContact CD1-CB 4.03Å; F99-Q105 HydrophobicContact CD1-CG 4.43Å; F99-Q105 HydrophobicContact CD2-CG 4.41Å; F99-Q105 HydrophobicContact CE1-CB 3.63Å; F99-Q105 HydrophobicContact CE1-CG 3.83Å; F99-Q105 HydrophobicContact CE2-CB 4.44Å; F99-Q105 HydrophobicContact CE2-CG 3.81Å; F99-Q105 HydrophobicContact CZ-CB 3.89Å; F99-Q105 HydrophobicContact CZ-CG 3.51Å
100K40.9Very low60.1Low95 Ų9562.9 Ų62.941%0.41329%0.294SS..EExtended strand (participates in β ladder)trans-95.9159.3171.5-84.5-177.1172.3-176.60111F102 F103 L104K100-F102 PolarHBondContact O-N 3.36Å; K100-F103 WeakPolarHBondContact O-CA 3.37Å; K100-F103 PolarHBondContact O-N 2.96Å; K100-L104 PolarHBondContact N-O 2.99Å
101L42.8Very low60.8Low73 Ų7367.8 Ų67.838%0.38232%0.315SS..THydrogen-bonded Turntrans-47-31.4171.1-106.894.6000114Q4 F5 S90 F103Q4-L101 HydrophobicContact CG-CD1 4.48Å; Q4-L101 HydrophobicContact CG-CD2 4.39Å; Q4-L101 HydrophobicContact CG-CG 4.3Å; F5-L101 HydrophobicContact CE1-CD1 3.91Å; F5-L101 HydrophobicContact CE1-CG 4.12Å; F5-L101 HydrophobicContact CZ-CD1 3.78Å; F5-L101 HydrophobicContact CZ-CG 4.43Å; S90-L101 VanDerWaalsContact C-CD1 3.49Å; S90-L101 WeakPolarHBondContact O-CD1 3.44Å; S90-L101 PolarHBondContact O-N 2.77Å; L101-F103 PolarHBondContact O-N 2.81Å; L101-F103 VanDerWaalsContact O-N 3.14Å
102F48.1Very low61.7Low179 Ų17968.2 Ų68.279%0.78532%0.318SS*.THydrogen-bonded Turntrans-76.513.3176.9-66.6-80.4000113.6K100 L104K100-F102 PolarHBondContact O-N 3.36Å; F102-L104 VanDerWaalsContact C-N 3.25Å; F102-L104 PolarHBondContact O-N 3.49Å
103F63.5Low62.7Low9 Ų970.7 Ų70.74%0.03933%0.329CS..THydrogen-bonded Turntrans50.646.5-178.6-93.9-93.2000113.8F5 Y9 I43 K100 L101 Y118F5-F103 HydrophobicContact CD1-CE2 4.37Å; Y9-F103 HydrophobicContact CD1-CB 3.93Å; Y9-F103 AromaticContact CD1-CD1 3.26Å; Y9-F103 HydrophobicContact CD1-CD1 3.26Å; Y9-F103 AromaticContact CD1-CD2 3.43Å; Y9-F103 HydrophobicContact CD1-CD2 3.43Å; Y9-F103 VanDerWaalsContact CD1-CD2 3.43Å; Y9-F103 AromaticContact CD1-CE1 3.53Å; Y9-F103 HydrophobicContact CD1-CE1 3.53Å; Y9-F103 AromaticContact CD1-CE2 3.72Å; Y9-F103 HydrophobicContact CD1-CE2 3.72Å; Y9-F103 AromaticContact CD1-CG 3.18Å; Y9-F103 HydrophobicContact CD1-CG 3.18Å; Y9-F103 AromaticContact CD1-CZ 3.75Å; Y9-F103 HydrophobicContact CD1-CZ 3.75Å; Y9-F103 AromaticContact CD2-CD1 3.72Å; Y9-F103 HydrophobicContact CD2-CD1 3.72Å; Y9-F103 AromaticContact CD2-CE1 3.12Å; Y9-F103 HydrophobicContact CD2-CE1 3.12Å; Y9-F103 HydrophobicContact CD2-CE2 4.14Å; Y9-F103 HydrophobicContact CD2-CG 4.39Å; Y9-F103 AromaticContact CD2-CZ 3.38Å; Y9-F103 HydrophobicContact CD2-CZ 3.38Å; Y9-F103 HydrophobicContact CE1-CB 4.33Å; Y9-F103 AromaticContact CE1-CD1 3.74Å; Y9-F103 HydrophobicContact CE1-CD1 3.74Å; Y9-F103 AromaticContact CE1-CD2 3.04Å; Y9-F103 HydrophobicContact CE1-CD2 3.04Å; Y9-F103 AromaticContact CE1-CE1 3.72Å; Y9-F103 HydrophobicContact CE1-CE1 3.72Å; Y9-F103 AromaticContact CE1-CE2 3.06Å; Y9-F103 HydrophobicContact CE1-CE2 3.06Å; Y9-F103 AromaticContact CE1-CG 3.39Å; Y9-F103 HydrophobicContact CE1-CG 3.39Å; Y9-F103 AromaticContact CE1-CZ 3.4Å; Y9-F103 HydrophobicContact CE1-CZ 3.4Å; Y9-F103 HydrophobicContact CE2-CD1 4.15Å; Y9-F103 HydrophobicContact CE2-CD2 4.3Å; Y9-F103 AromaticContact CE2-CE1 3.34Å; Y9-F103 HydrophobicContact CE2-CE1 3.34Å; Y9-F103 AromaticContact CE2-CE2 3.56Å; Y9-F103 HydrophobicContact CE2-CE2 3.56Å; Y9-F103 AromaticContact CE2-CZ 2.99Å; Y9-F103 HydrophobicContact CE2-CZ 2.99Å; Y9-F103 AromaticContact CG-CD1 3.24Å; Y9-F103 HydrophobicContact CG-CD1 3.24Å; Y9-F103 HydrophobicContact CG-CD2 4.2Å; Y9-F103 AromaticContact CG-CE1 3.22Å; Y9-F103 HydrophobicContact CG-CE1 3.22Å; Y9-F103 HydrophobicContact CG-CE2 4.21Å; Y9-F103 AromaticContact CG-CG 3.74Å; Y9-F103 HydrophobicContact CG-CG 3.74Å; Y9-F103 AromaticContact CG-CZ 3.74Å; Y9-F103 HydrophobicContact CG-CZ 3.74Å; Y9-F103 AromaticContact CZ-CD2 3.54Å; Y9-F103 AromaticContact CZ-CE1 3.63Å; Y9-F103 AromaticContact CZ-CE2 2.95Å; Y9-F103 AromaticContact CZ-CZ 2.99Å; Y9-F103 WeakPolarHBondContact OH-CE2 3.38Å; Y9-F103 WeakPolarHBondContact OH-CZ 3.22Å; I43-F103 HydrophobicContact CD1-CE1 3.75Å; I43-F103 HydrophobicContact CD1-CZ 3.69Å; I43-F103 HydrophobicContact CG1-CE1 4.49Å; K100-F103 WeakPolarHBondContact O-CA 3.37Å; K100-F103 PolarHBondContact O-N 2.96Å; L101-F103 PolarHBondContact O-N 2.81Å; L101-F103 VanDerWaalsContact O-N 3.14Å; F103-Y118 VanDerWaalsContact CB-O 3.32Å; F103-Y118 WeakPolarHBondContact CB-O 3.39Å; F103-Y118 PolarHBondContact O-N 2.81Å
104L62.4Low63.8Low29 Ų2967.1 Ų67.115%0.15231%0.313CS..EExtended strand (participates in β ladder)trans-98.9113.5170.4-173.972.9000108.3F99 K100 F102 I106 K115 V117F99-L104 WeakPolarHBondContact CA-O 3.33Å; K100-L104 PolarHBondContact N-O 2.99Å; F102-L104 VanDerWaalsContact C-N 3.25Å; F102-L104 PolarHBondContact O-N 3.49Å; L104-I106 HydrophobicContact CD2-CD1 3.85Å; L104-I106 HydrophobicContact CD2-CG1 3.98Å; L104-I106 HydrophobicContact CG-CD1 4.44Å; L104-I106 HydrophobicContact CG-CG1 4.03Å; L104-K115 HydrophobicContact CD1-CD 4.19Å; L104-K115 HydrophobicContact CD1-CG 3.64Å; L104-K115 HydrophobicContact CG-CG 4.33Å; L104-V117 HydrophobicContact CD1-CG2 3.73Å
105Q70.3Confident65Low22 Ų2268.3 Ų68.310%0.10332%0.32CS..EExtended strand (participates in β ladder)trans-94112.9169.8-177.6-179.4-41.700108.5C97 F99 C107 R116 Y118C97-Q105 HydrophobicContact CB-CG 4.49Å; F99-Q105 HydrophobicContact CD1-CB 4.03Å; F99-Q105 HydrophobicContact CD1-CG 4.43Å; F99-Q105 HydrophobicContact CD2-CG 4.41Å; F99-Q105 HydrophobicContact CE1-CB 3.63Å; F99-Q105 HydrophobicContact CE1-CG 3.83Å; F99-Q105 HydrophobicContact CE2-CB 4.44Å; F99-Q105 HydrophobicContact CE2-CG 3.81Å; F99-Q105 HydrophobicContact CZ-CB 3.89Å; F99-Q105 HydrophobicContact CZ-CG 3.51Å; Q105-C107 PolarHBondContact NE2-SG 3.12Å; Q105-C107 VanDerWaalsContact NE2-SG 3.4Å; Q105-R116 HydrophobicContact CB-CB 4.31Å; Q105-R116 PolarHBondContact N-O 2.76Å; Q105-R116 PolarHBondContact O-N 3.42Å; Q105-Y118 HydrophobicContact CB-CD2 4.47Å; Q105-Y118 HydrophobicContact CB-CE2 3.8Å; Q105-Y118 PolarHBondContact OE1-OH 2.76Å
106I73.5Confident66.6Low32 Ų3263.9 Ų63.916%0.16430%0.299CS..EExtended strand (participates in β ladder)trans-104.1125.8171.9-59.6171.8000106.9C97 K98 L104 E113 C114 K115C97-I106 CarbonylContact C-O 3.52Å; C97-I106 WeakPolarHBondContact CA-O 3.42Å; C97-I106 WeakPolarHBondContact CB-O 3.45Å; K98-I106 PolarHBondContact N-O 2.82Å; K98-I106 PolarHBondContact O-N 3.05Å; L104-I106 HydrophobicContact CD2-CD1 3.85Å; L104-I106 HydrophobicContact CD2-CG1 3.98Å; L104-I106 HydrophobicContact CG-CD1 4.44Å; L104-I106 HydrophobicContact CG-CG1 4.03Å; I106-E113 VanDerWaalsContact CG2-CD 3.43Å; I106-E113 HydrophobicContact CG2-CG 3.43Å; I106-E113 VanDerWaalsContact CG2-CG 3.43Å; I106-E113 WeakPolarHBondContact CG2-OE1 3.33Å; I106-C114 CarbonylContact C-O 3.58Å; I106-C114 VanDerWaalsContact CA-O 3.29Å; I106-C114 WeakPolarHBondContact CA-O 3.38Å; I106-K115 HydrophobicContact CG1-CG 4.42Å
107C74.7Confident68.1Low5 Ų559.6 Ų59.63%0.03428%0.284CS..EExtended strand (participates in β ladder)trans-117.4124.4173.2-68.10000109.6Y20 C97 Q105 E113 C114Y20-C107 HydrophobicContact CD2-CB 4.34Å; Y20-C107 HydrophobicContact CE1-CB 4.25Å; Y20-C107 HydrophobicContact CE2-CB 3.84Å; C97-C107 HydrophobicContact CB-CB 4.25Å; C97-C107 WeakPolarHBondContact CB-SG 3.37Å; C97-C107 VanDerWaalsContact SG-CA 3.56Å; C97-C107 WeakPolarHBondContact SG-CB 3.43Å; C97-C107 CovalentContact SG-SG 2.06Å; C97-C107 PolarHBondContact SG-SG 3.02Å; Q105-C107 PolarHBondContact NE2-SG 3.12Å; Q105-C107 VanDerWaalsContact NE2-SG 3.4Å; C107-E113 WeakPolarHBondContact O-CA 3.4Å; C107-C114 HydrophobicContact CB-CB 4.28Å; C107-C114 PolarHBondContact N-O 3.04Å; C107-C114 PolarHBondContact O-N 3.23Å
108R74.3Confident70.1Confident151 Ų15159.6 Ų59.657%0.5728%0.283SS*.EExtended strand (participates in β ladder)trans-110.9129.8177.6-81.2-175179.3172.8-3.9111.3K96 V112 E113K96-R108 WeakPolarHBondContact CD-O 3.33Å; K96-R108 PolarHBondContact O-N 2.77Å; R108-V112 WeakPolarHBondContact CA-O 3.31Å; R108-E113 HydrophobicContact CG-CB 4.02Å; R108-E113 HydrophobicContact CG-CG 3.83Å; R108-E113 IonicContact CZ-OE2 3.09Å; R108-E113 IonicContact NE-OE2 2.7Å; R108-E113 PolarHBondContact NE-OE2 3.15Å; R108-E113 IonicContact NH2-OE2 2.68Å; R108-E113 PolarHBondContact NH2-OE2 2.66Å
109C74.9Confident72.3Confident16 Ų1662.8 Ų62.811%0.10830%0.297CS..EExtended strand (participates in β ladder)trans-124.6115.3162.2-159.30000108.2Y20 L24 N111 V112Y20-C109 HydrophobicContact CD2-CB 3.96Å; Y20-C109 HydrophobicContact CE2-CB 3.71Å; L24-C109 HydrophobicContact CD2-CB 4.41Å; C109-N111 PolarHBondContact O-N 2.92Å; C109-V112 PolarHBondContact N-O 3.36Å; C109-V112 PolarHBondContact O-N 3.05Å
110D77.9Confident74.2Confident123 Ų12368 Ų6866%0.65832%0.316SS*.THydrogen-bonded Turntrans50.5-108.8-174.7-61.4-73.8000112.2
111N82.1Confident76.2Confident170 Ų17070.5 Ų70.591%0.90933%0.329SS*.THydrogen-bonded Turntrans-97.3-3.2179.4-71.1-18.6000113.9C109C109-N111 PolarHBondContact O-N 2.92Å
112V82.9Confident77.9Confident19 Ų1970.4 Ų70.412%0.11533%0.326CS..EExtended strand (participates in β ladder)trans-97.7121.8-178.5-174.60000109.8E19 Q23 R108 C109E19-V112 HydrophobicContact CB-CG1 4.05Å; Q23-V112 HydrophobicContact CB-CG2 4.12Å; Q23-V112 HydrophobicContact CG-CG2 3.91Å; R108-V112 WeakPolarHBondContact CA-O 3.31Å; C109-V112 PolarHBondContact N-O 3.36Å; C109-V112 PolarHBondContact O-N 3.05Å
113E84.9Confident79.5Confident60 Ų6064.6 Ų64.628%0.2830%0.302SS..EExtended strand (participates in β ladder)trans-108.7124172.9-169.5178.4127.400110.1N16 I106 C107 R108N16-E113 WeakPolarHBondContact CB-O 3.23Å; N16-E113 PolarHBondContact ND2-O 3Å; I106-E113 VanDerWaalsContact CG2-CD 3.43Å; I106-E113 HydrophobicContact CG2-CG 3.43Å; I106-E113 VanDerWaalsContact CG2-CG 3.43Å; I106-E113 WeakPolarHBondContact CG2-OE1 3.33Å; C107-E113 WeakPolarHBondContact O-CA 3.4Å; R108-E113 HydrophobicContact CG-CB 4.02Å; R108-E113 HydrophobicContact CG-CG 3.83Å; R108-E113 IonicContact CZ-OE2 3.09Å; R108-E113 IonicContact NE-OE2 2.7Å; R108-E113 PolarHBondContact NE-OE2 3.15Å; R108-E113 IonicContact NH2-OE2 2.68Å; R108-E113 PolarHBondContact NH2-OE2 2.66Å
114C84.6Confident80.4Confident0 Ų067.7 Ų67.70%032%0.317CS..EExtended strand (participates in β ladder)trans-99.1138.41681590000109.2Y20 I106 C107Y20-C114 HydrophobicContact CD1-CB 4.36Å; Y20-C114 HydrophobicContact CD2-CB 4.25Å; Y20-C114 HydrophobicContact CG-CB 3.82Å; I106-C114 CarbonylContact C-O 3.58Å; I106-C114 VanDerWaalsContact CA-O 3.29Å; I106-C114 WeakPolarHBondContact CA-O 3.38Å; C107-C114 HydrophobicContact CB-CB 4.28Å; C107-C114 PolarHBondContact N-O 3.04Å; C107-C114 PolarHBondContact O-N 3.23Å
115K86.3Confident81.4Confident96 Ų9670 Ų7042%0.41733%0.326SS..EExtended strand (participates in β ladder)trans-129.6115.2-178.8-166175.6-173.4-176.80109.6T15 L104 I106T15-K115 PolarHBondContact N-O 3.15Å; T15-K115 PolarHBondContact O-N 2.97Å; L104-K115 HydrophobicContact CD1-CD 4.19Å; L104-K115 HydrophobicContact CD1-CG 3.64Å; L104-K115 HydrophobicContact CG-CG 4.33Å; I106-K115 HydrophobicContact CG1-CG 4.42Å
116R85.9Confident82.1Confident17 Ų1773 Ų736%0.06434%0.34CS..EExtended strand (participates in β ladder)trans-116.4129.8176.7-56.4-176.1107.6168-1.9109.5M11 S13 S14 F17 Q105 Y118M11-R116 HydrophobicContact CE-CB 4.45Å; S13-R116 CarbonylContact O-C 3.51Å; S13-R116 WeakPolarHBondContact O-CA 3.42Å; S14-R116 PolarHBondContact OG-NE 2.93Å; F17-R116 VanDerWaalsContact CE2-NH1 3.35Å; Q105-R116 HydrophobicContact CB-CB 4.31Å; Q105-R116 PolarHBondContact N-O 2.76Å; Q105-R116 PolarHBondContact O-N 3.42Å; R116-Y118 HydrophobicContact CB-CD2 4.5Å; R116-Y118 HydrophobicContact CB-CE2 3.68Å
117V87.7Confident82.7Confident45 Ų4575.7 Ų75.727%0.27335%0.352SS..EExtended strand (participates in β ladder)trans-107.2129179.6-168.50000107.9I12 S13 L104I12-V117 HydrophobicContact CD1-CB 4.37Å; I12-V117 HydrophobicContact CD1-CG1 3.77Å; I12-V117 HydrophobicContact CG1-CB 4.15Å; I12-V117 HydrophobicContact CG1-CG1 4.03Å; I12-V117 VanDerWaalsContact CG1-O 3.25Å; I12-V117 WeakPolarHBondContact CG1-O 3.22Å; I12-V117 PolarHBondContact N-O 3.08Å; S13-V117 PolarHBondContact N-O 3.32Å; S13-V117 PolarHBondContact O-N 3.06Å; L104-V117 HydrophobicContact CD1-CG2 3.73Å
118Y86.8Confident83.3Confident8 Ų880.8 Ų80.83%0.03138%0.375CS..EExtended strand (participates in β ladder)trans-117.5140.7174.8-53.9-108.9000109.7K10 M11 I41 F103 Q105 R116K10-Y118 CarbonylContact O-C 3.56Å; K10-Y118 VanDerWaalsContact O-CA 3.26Å; K10-Y118 WeakPolarHBondContact O-CA 3.34Å; M11-Y118 HydrophobicContact CB-CD1 3.81Å; M11-Y118 HydrophobicContact CB-CE1 3.75Å; M11-Y118 HydrophobicContact CE-CE1 3.6Å; M11-Y118 HydrophobicContact CE-CE2 4.44Å; M11-Y118 VanDerWaalsContact CE-CZ 3.47Å; M11-Y118 WeakPolarHBondContact CE-OH 3.42Å; M11-Y118 HydrophobicContact CG-CD1 4.47Å; M11-Y118 HydrophobicContact CG-CE1 4.24Å; I41-Y118 HydrophobicContact CD1-CD1 4.08Å; I41-Y118 HydrophobicContact CD1-CE1 3.45Å; I41-Y118 VanDerWaalsContact CD1-CE1 3.45Å; I41-Y118 HydrophobicContact CD1-CE2 3.98Å; I41-Y118 HydrophobicContact CG1-CD1 4.22Å; I41-Y118 HydrophobicContact CG1-CE1 3.69Å; F103-Y118 VanDerWaalsContact CB-O 3.32Å; F103-Y118 WeakPolarHBondContact CB-O 3.39Å; F103-Y118 PolarHBondContact O-N 2.81Å; Q105-Y118 HydrophobicContact CB-CD2 4.47Å; Q105-Y118 HydrophobicContact CB-CE2 3.8Å; Q105-Y118 PolarHBondContact OE1-OH 2.76Å; R116-Y118 HydrophobicContact CB-CD2 4.5Å; R116-Y118 HydrophobicContact CB-CE2 3.68Å
119K87.3Confident83.9Confident139 Ų13975.4 Ų75.460%0.60436%0.36SS*.EExtended strand (participates in β ladder)trans-100.2134.3173.3-168.1178177.4-177.50108.1Y9 K10 I12 E121Y9-K119 CarbonylContact C-O 3.6Å; Y9-K119 WeakPolarHBondContact CA-O 3.45Å; K10-K119 PolarHBondContact N-O 3.34Å; K10-K119 PolarHBondContact O-N 3.04Å; I12-K119 HydrophobicContact CD1-CB 3.93Å; I12-K119 HydrophobicContact CG1-CB 4.16Å; I12-K119 HydrophobicContact CG2-CB 3.89Å; K119-E121 PolarHBondContact O-N 3.41Å
120R86.4Confident84.7Confident140 Ų14080.3 Ų80.353%0.52838%0.381SS..EExtended strand (participates in β ladder)trans-61.2130.8169.5-178.7178.4-109.7-179.8-5.5109.1Q4 V6 K8 Y9Q4-R120 PolarHBondContact O-NH2 3.31Å; V6-R120 PolarHBondContact O-NH2 3.16Å; K8-R120 WeakPolarHBondContact O-CA 3.29Å; Y9-R120 HydrophobicContact CD1-CB 3.91Å; Y9-R120 HydrophobicContact CD1-CG 4.45Å; Y9-R120 HydrophobicContact CE1-CB 3.69Å; Y9-R120 HydrophobicContact CE1-CG 4Å; Y9-R120 PolarHBondContact OH-NH2 3.26Å
121E83.8Confident85.3Confident147 Ų14776.5 Ų76.569%0.68736%0.355SS*.  trans-81.70168.8-132.3177.390.300109.8K8 K119K8-E121 HydrophobicContact CB-CB 4.29Å; K8-E121 IonicContact NZ-OE1 3.87Å; K8-E121 PolarHBondContact NZ-OE1 2.87Å; K8-E121 IonicContact NZ-OE2 3.52Å; K8-E121 PolarHBondContact O-N 3.42Å; K119-E121 PolarHBondContact O-N 3.41Å

Retrieved 121 of 121 residues in 78.4 ms (Link to these results)

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