X5J5C8_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5C8, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 102 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
1L96.7Very high92.2Very high63 Ų6365.9 Ų65.933%0.3342%0.415SS..  0139.20-67.7163.2000108.8W17 Y61 M62 L64 Y75 T96 V98L1-W17 HydrophobicContact CB-CH2 3.99Å; L1-W17 HydrophobicContact CB-CZ3 3.83Å; L1-Y61 CarbonylContact O-C 3.52Å; L1-Y61 VanDerWaalsContact O-CA 3.28Å; L1-Y61 WeakPolarHBondContact O-CA 3.46Å; L1-M62 HydrophobicContact CB-CB 4.36Å; L1-M62 HydrophobicContact CD1-CE 3.35Å; L1-M62 PolarHBondContact N-O 3.2Å; L1-M62 PolarHBondContact O-N 3.36Å; L1-L64 HydrophobicContact CD1-CD1 3.92Å; L1-Y75 HydrophobicContact CD1-CD1 4.03Å; L1-Y75 HydrophobicContact CD1-CD2 4.42Å; L1-Y75 HydrophobicContact CD1-CG 3.82Å; L1-T96 HydrophobicContact CD2-CG2 3.15Å; L1-V98 HydrophobicContact CD1-CG2 4.46Å; L1-V98 HydrophobicContact CD2-CG2 4.01Å
2S97.3Very high91.9Very high84 Ų8464.8 Ų64.859%0.58741%0.411SS*.EExtended strand (participates in β ladder)trans-127.4146.517857.60000110.6A60S2-A60 CarbonylContact C-O 3.6Å; S2-A60 WeakPolarHBondContact CA-O 3.29Å
3C96.1Very high91.7Very high18 Ų1863 Ų6312%0.12239%0.392CS..EExtended strand (participates in β ladder)trans-135.1105.1178.9179.30000108.5W17 T59 A60 C77C3-W17 HydrophobicContact CB-CH2 3.72Å; C3-W17 HydrophobicContact CB-CZ2 3.94Å; C3-T59 WeakPolarHBondContact O-CA 3.43Å; C3-A60 PolarHBondContact N-O 2.93Å; C3-A60 PolarHBondContact O-N 2.97Å; C3-C77 HydrophobicContact CB-CB 3.44Å; C3-C77 VanDerWaalsContact CB-CB 3.44Å; C3-C77 WeakPolarHBondContact CB-SG 3.42Å; C3-C77 WeakPolarHBondContact SG-CB 3.39Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.39Å
4K95.9Very high91.7Very high162 Ų16258.5 Ų58.570%0.70436%0.364SS*.EExtended strand (participates in β ladder)trans-90.1123.3-179.7-173.8173.9-176.9178.50110T59K4-T59 HydrophobicContact CB-CG2 4.49Å
5A92.4Very high91.9Very high12 Ų1254.7 Ų54.710%0.09934%0.34CS..  trans-75.4147.8175.400000111.7Y8 F10 S58A5-Y8 HydrophobicContact CB-CE1 3.66Å; A5-Y8 HydrophobicContact CB-CE2 4.02Å; A5-Y8 WeakPolarHBondContact CB-OH 3.44Å; A5-F10 HydrophobicContact CB-CB 4.01Å; A5-F10 HydrophobicContact CB-CD2 3.36Å; A5-F10 HydrophobicContact CB-CE2 4.1Å; A5-F10 HydrophobicContact CB-CG 4.03Å; A5-S58 WeakPolarHBondContact CB-O 3.36Å; A5-S58 PolarHBondContact N-O 2.66Å
6S90.4Very high92.1Very high103 Ų10351.4 Ų51.472%0.7232%0.32SS*.  trans-146.1143.4173.563.20000110Y8S6-Y8 VanDerWaalsContact O-CD1 3.22Å; S6-Y8 WeakPolarHBondContact O-CD1 3.21Å; S6-Y8 PolarHBondContact O-N 2.91Å
7G87.8Confident92.3Very high91 Ų9148.7 Ų48.794%0.93830%0.302SS*.SBendtrans77.712.2175.100000116.4
8Y84.8Confident92.5Very high57 Ų5746.2 Ų46.222%0.22429%0.287CS..SBendtrans-153.2165.2174.665-85.9000112.9A5 S6 F10 Y13 I15 R79A5-Y8 HydrophobicContact CB-CE1 3.66Å; A5-Y8 HydrophobicContact CB-CE2 4.02Å; A5-Y8 WeakPolarHBondContact CB-OH 3.44Å; S6-Y8 VanDerWaalsContact O-CD1 3.22Å; S6-Y8 WeakPolarHBondContact O-CD1 3.21Å; S6-Y8 PolarHBondContact O-N 2.91Å; Y8-F10 HydrophobicContact CE2-CB 4.43Å; Y8-F10 HydrophobicContact CE2-CD2 4.3Å; Y8-F10 PolarHBondContact O-N 2.95Å; Y8-Y13 AromaticContact CD2-CD2 3.38Å; Y8-Y13 HydrophobicContact CD2-CD2 3.38Å; Y8-Y13 AromaticContact CD2-CE2 3.74Å; Y8-Y13 HydrophobicContact CD2-CE2 3.74Å; Y8-Y13 AromaticContact CD2-CG 3.93Å; Y8-Y13 HydrophobicContact CD2-CG 3.93Å; Y8-Y13 AromaticContact CE2-CD2 3.87Å; Y8-Y13 HydrophobicContact CE2-CD2 3.87Å; Y8-Y13 HydrophobicContact CE2-CG 4.02Å; Y8-Y13 HydrophobicContact CG-CD2 4.37Å; Y8-Y13 HydrophobicContact CG-CE2 4.34Å; Y8-I15 WeakPolarHBondContact OH-CD1 3.43Å; Y8-R79 HydrophobicContact CE2-CG 4.16Å
9T90Very high92.7Very high95 Ų9543.9 Ų43.958%0.58327%0.272SS*.  trans-7388.6174.9-50.60000110.5P11 S12 Y13T9-P11 VanDerWaalsContact C-CD 3.45Å; T9-P11 VanDerWaalsContact O-N 3.14Å; T9-S12 WeakPolarHBondContact CG2-OG 3.29Å; T9-S12 WeakPolarHBondContact O-CB 3.27Å; T9-S12 PolarHBondContact O-N 3.01Å; T9-Y13 WeakPolarHBondContact O-CD2 3.32Å
10F91.3Very high92.9Very high2 Ų245.1 Ų45.11%0.00927%0.274CS..G310 helixtrans-45.4-44.8-173.4174.7-108.9000115.8A5 Y8 S12 Y13 I15 P34 A53 A60A5-F10 HydrophobicContact CB-CB 4.01Å; A5-F10 HydrophobicContact CB-CD2 3.36Å; A5-F10 HydrophobicContact CB-CE2 4.1Å; A5-F10 HydrophobicContact CB-CG 4.03Å; Y8-F10 HydrophobicContact CE2-CB 4.43Å; Y8-F10 HydrophobicContact CE2-CD2 4.3Å; Y8-F10 PolarHBondContact O-N 2.95Å; F10-S12 PolarHBondContact O-N 3.1Å; F10-S12 VanDerWaalsContact O-N 3.16Å; F10-Y13 PolarHBondContact O-N 2.79Å; F10-I15 HydrophobicContact CD2-CD1 4.23Å; F10-I15 HydrophobicContact CD2-CG1 4.46Å; F10-I15 HydrophobicContact CE2-CD1 3.88Å; F10-I15 HydrophobicContact CE2-CG1 3.72Å; F10-I15 HydrophobicContact CZ-CG1 4.37Å; F10-P34 HydrophobicContact CD1-CB 4.02Å; F10-P34 HydrophobicContact CD1-CG 4.19Å; F10-P34 HydrophobicContact CD2-CG 4.5Å; F10-P34 HydrophobicContact CE1-CB 3.56Å; F10-P34 HydrophobicContact CE1-CG 3.65Å; F10-P34 HydrophobicContact CE2-CG 4.04Å; F10-P34 HydrophobicContact CZ-CB 4.01Å; F10-P34 HydrophobicContact CZ-CG 3.58Å; F10-A53 HydrophobicContact CE1-CB 4.17Å; F10-A53 HydrophobicContact CZ-CB 4.1Å; F10-A60 HydrophobicContact CE2-CB 4.27Å; F10-A60 HydrophobicContact CZ-CB 4.03Å
11P91.7Very high92.9Very high38 Ų3845.9 Ų45.925%0.24727%0.272CS..G310 helixtrans-61.7-24.9179.3-24.836000114.8T9 Y13 R35T9-P11 VanDerWaalsContact C-CD 3.45Å; T9-P11 VanDerWaalsContact O-N 3.14Å; P11-Y13 VanDerWaalsContact C-N 3.25Å; P11-Y13 PolarHBondContact O-N 3.25Å; P11-R35 HydrophobicContact CB-CB 4.26Å; P11-R35 WeakPolarHBondContact O-CB 3.47Å; P11-R35 PolarHBondContact O-N 3.29Å
12S88.8Confident92.5Very high53 Ų5349.7 Ų49.737%0.37130%0.299SS..G310 helixtrans-80.91.8-174.3-54.70000114.3T9 F10 Y82T9-S12 WeakPolarHBondContact CG2-OG 3.29Å; T9-S12 WeakPolarHBondContact O-CB 3.27Å; T9-S12 PolarHBondContact O-N 3.01Å; F10-S12 PolarHBondContact O-N 3.1Å; F10-S12 VanDerWaalsContact O-N 3.16Å; S12-Y82 WeakPolarHBondContact O-CD2 3.43Å
13Y88.9Confident92.1Very high41 Ų4149.8 Ų49.816%0.16131%0.313CS..EExtended strand (participates in β ladder)trans-129.8145.4-173.7-68-99.3000111.2Y8 T9 F10 P11 P34 R79 D80 Y81Y8-Y13 AromaticContact CD2-CD2 3.38Å; Y8-Y13 HydrophobicContact CD2-CD2 3.38Å; Y8-Y13 AromaticContact CD2-CE2 3.74Å; Y8-Y13 HydrophobicContact CD2-CE2 3.74Å; Y8-Y13 AromaticContact CD2-CG 3.93Å; Y8-Y13 HydrophobicContact CD2-CG 3.93Å; Y8-Y13 AromaticContact CE2-CD2 3.87Å; Y8-Y13 HydrophobicContact CE2-CD2 3.87Å; Y8-Y13 HydrophobicContact CE2-CG 4.02Å; Y8-Y13 HydrophobicContact CG-CD2 4.37Å; Y8-Y13 HydrophobicContact CG-CE2 4.34Å; T9-Y13 WeakPolarHBondContact O-CD2 3.32Å; F10-Y13 PolarHBondContact O-N 2.79Å; P11-Y13 VanDerWaalsContact C-N 3.25Å; P11-Y13 PolarHBondContact O-N 3.25Å; Y13-P34 WeakPolarHBondContact O-CD 3.41Å; Y13-R79 VanDerWaalsContact CD1-CD 3.47Å; Y13-R79 HydrophobicContact CD1-CG 3.58Å; Y13-R79 HydrophobicContact CE1-CG 4.4Å; Y13-R79 HydrophobicContact CG-CG 3.91Å; Y13-D80 CarbonylContact C-O 3.57Å; Y13-D80 WeakPolarHBondContact CA-O 3.43Å; Y13-D80 WeakPolarHBondContact CB-O 3.38Å; Y13-D80 WeakPolarHBondContact CD1-O 3.43Å; Y13-Y81 HydrophobicContact CD1-CD2 4.09Å; Y13-Y81 AromaticContact CE1-CD2 3.48Å; Y13-Y81 HydrophobicContact CE1-CD2 3.48Å; Y13-Y81 VanDerWaalsContact CE1-CD2 3.48Å; Y13-Y81 HydrophobicContact CE1-CE2 4.38Å; Y13-Y81 HydrophobicContact CE1-CG 4.3Å; Y13-Y81 AromaticContact CZ-CD2 3.89Å
14G91.5Very high91.9Very high0 Ų053.6 Ų53.60%033%0.329CS..EExtended strand (participates in β ladder)trans-72.7145.4166.200000110.4D80G14-D80 PolarHBondContact N-O 3.2Å; G14-D80 PolarHBondContact O-N 2.96Å
15I94.4Very high91.7Very high1 Ų148.4 Ų48.41%0.00532%0.322CS..EExtended strand (participates in β ladder)trans-117.9106172.3-50.5-65.7000108.2Y8 F10 E31 I32 P34 A60 C77 A78Y8-I15 WeakPolarHBondContact OH-CD1 3.43Å; F10-I15 HydrophobicContact CD2-CD1 4.23Å; F10-I15 HydrophobicContact CD2-CG1 4.46Å; F10-I15 HydrophobicContact CE2-CD1 3.88Å; F10-I15 HydrophobicContact CE2-CG1 3.72Å; F10-I15 HydrophobicContact CZ-CG1 4.37Å; I15-E31 WeakPolarHBondContact O-CA 2.99Å; I15-I32 HydrophobicContact CB-CG2 4.16Å; I15-I32 PolarHBondContact N-O 3.42Å; I15-I32 PolarHBondContact O-N 3.33Å; I15-P34 HydrophobicContact CG1-CG 4.24Å; I15-A60 HydrophobicContact CB-CB 4.04Å; I15-A60 HydrophobicContact CG1-CB 4.1Å; I15-A60 HydrophobicContact CG2-CB 3.76Å; I15-C77 HydrophobicContact CG2-CB 4.2Å; I15-A78 CarbonylContact C-O 3.48Å; I15-A78 WeakPolarHBondContact CA-O 3.45Å
16S94.9Very high91.7Very high2 Ų252.4 Ų52.41%0.01434%0.341CS..EExtended strand (participates in β ladder)trans-85.6144175.2-85.10000111.1W28 G30 E31 C77 A78 M89S16-W28 PolarHBondContact OG-NE1 3.18Å; S16-W28 VanDerWaalsContact OG-NE1 3.14Å; S16-G30 CarbonylContact C-O 3.53Å; S16-G30 WeakPolarHBondContact CA-O 3.22Å; S16-E31 PolarHBondContact OG-OE1 2.99Å; S16-C77 CarbonylContact O-C 3.56Å; S16-C77 VanDerWaalsContact O-CA 3.29Å; S16-C77 WeakPolarHBondContact O-CA 3.48Å; S16-A78 PolarHBondContact N-O 2.77Å; S16-A78 PolarHBondContact O-N 2.81Å; S16-M89 VanDerWaalsContact CB-CE 3.48Å
17W96.6Very high91.9Very high6 Ų648.9 Ų48.92%0.02331%0.313CS..EExtended strand (participates in β ladder)trans-114.3135.1174.5-69.889.9000109.8L1 C3 I29 G30 L51 A60 M62 Y76 C77L1-W17 HydrophobicContact CB-CH2 3.99Å; L1-W17 HydrophobicContact CB-CZ3 3.83Å; C3-W17 HydrophobicContact CB-CH2 3.72Å; C3-W17 HydrophobicContact CB-CZ2 3.94Å; W17-I29 HydrophobicContact CB-CB 4.19Å; W17-I29 HydrophobicContact CB-CD1 4.31Å; W17-I29 WeakPolarHBondContact O-CB 3.49Å; W17-I29 PolarHBondContact O-N 3.23Å; W17-G30 PolarHBondContact N-O 3.41Å; W17-L51 HydrophobicContact CG-CD2 4.08Å; W17-A60 HydrophobicContact CZ2-CB 4.27Å; W17-M62 HydrophobicContact CB-CE 4.19Å; W17-M62 HydrophobicContact CB-SD 3.76Å; W17-M62 HydrophobicContact CD2-CB 3.69Å; W17-M62 HydrophobicContact CD2-CE 4Å; W17-M62 HydrophobicContact CD2-CG 4.49Å; W17-M62 HydrophobicContact CD2-SD 4.03Å; W17-M62 HydrophobicContact CE3-CB 3.99Å; W17-M62 HydrophobicContact CE3-CE 3.55Å; W17-M62 HydrophobicContact CE3-SD 4.22Å; W17-M62 HydrophobicContact CG-CB 4.19Å; W17-M62 HydrophobicContact CG-CE 4.3Å; W17-M62 HydrophobicContact CG-SD 3.86Å; W17-M62 HydrophobicContact CH2-CB 4.15Å; W17-M62 HydrophobicContact CZ2-CB 3.89Å; W17-M62 HydrophobicContact CZ3-CB 4.21Å; W17-M62 HydrophobicContact CZ3-CE 4.23Å; W17-Y76 WeakPolarHBondContact CA-O 3.42Å; W17-C77 HydrophobicContact CD2-CB 4.39Å; W17-C77 HydrophobicContact CE3-CB 4.15Å; W17-C77 HydrophobicContact CH2-CB 4.29Å; W17-C77 HydrophobicContact CZ3-CB 4.1Å
18V96.1Very high92.3Very high4 Ų448.4 Ų48.42%0.02428%0.283CS..EExtended strand (participates in β ladder)trans-137.3136.1-172.6-176.60000109.8L26 E27 Y75 Y76 M89 W92V18-L26 HydrophobicContact CG1-CB 3.78Å; V18-L26 HydrophobicContact CG1-CD2 3.88Å; V18-L26 HydrophobicContact CG1-CG 4.32Å; V18-E27 CarbonylContact C-O 3.39Å; V18-E27 WeakPolarHBondContact CA-O 3.43Å; V18-Y75 CarbonylContact O-C 3.6Å; V18-Y75 WeakPolarHBondContact O-CA 3.47Å; V18-Y76 PolarHBondContact N-O 3.16Å; V18-Y76 PolarHBondContact O-N 3.35Å; V18-M89 HydrophobicContact CG2-CE 4.32Å; V18-M89 HydrophobicContact CG2-SD 4.28Å; V18-W92 HydrophobicContact CB-CH2 4.05Å; V18-W92 HydrophobicContact CB-CZ3 3.79Å; V18-W92 HydrophobicContact CG1-CH2 4.02Å; V18-W92 HydrophobicContact CG1-CZ3 3.99Å; V18-W92 HydrophobicContact CG2-CH2 3.71Å; V18-W92 HydrophobicContact CG2-CZ3 3.86Å
19K95.7Very high92.8Very high2 Ų245.7 Ų45.71%0.00927%0.272CS..EExtended strand (participates in β ladder)trans-102.4140.4174.8-174-178.4177.5-169.80109.5E27 I29 F45 E70 D71 A73 Y75K19-E27 HydrophobicContact CB-CB 4.4Å; K19-E27 PolarHBondContact N-O 2.77Å; K19-E27 PolarHBondContact O-N 3.03Å; K19-I29 HydrophobicContact CB-CD1 4.02Å; K19-I29 HydrophobicContact CB-CG1 4.19Å; K19-F45 HydrophobicContact CD-CE1 4.07Å; K19-F45 HydrophobicContact CD-CZ 4.09Å; K19-E70 PolarHBondContact NZ-O 2.98Å; K19-D71 IonicContact NZ-OD1 3.81Å; K19-D71 PolarHBondContact NZ-OD1 2.85Å; K19-A73 HydrophobicContact CD-CB 4.06Å; K19-A73 VanDerWaalsContact CE-CB 3.49Å; K19-A73 HydrophobicContact CG-CB 3.43Å; K19-A73 VanDerWaalsContact CG-CB 3.43Å; K19-Y75 HydrophobicContact CB-CD1 4.29Å; K19-Y75 HydrophobicContact CB-CE1 4.1Å; K19-Y75 HydrophobicContact CD-CE1 4.15Å; K19-Y75 HydrophobicContact CG-CD1 4.4Å; K19-Y75 HydrophobicContact CG-CE1 3.92Å
20Q96.3Very high93.1Very high67 Ų6741.1 Ų41.131%0.31324%0.244SC..EExtended strand (participates in β ladder)trans-130.2115169.3-165.5-178.622.700110.2L26 A73 V74 Y76Q20-L26 HydrophobicContact CB-CD2 3.9Å; Q20-L26 HydrophobicContact CG-CD2 3.98Å; Q20-A73 VanDerWaalsContact O-CB 3.29Å; Q20-A73 WeakPolarHBondContact O-CB 3.36Å; Q20-V74 PolarHBondContact N-O 3.07Å; Q20-V74 PolarHBondContact O-N 2.81Å; Q20-Y76 HydrophobicContact CB-CD2 4.44Å; Q20-Y76 HydrophobicContact CB-CE2 3.71Å; Q20-Y76 PolarHBondContact OE1-OH 2.93Å
21R94.3Very high93.2Very high62 Ų6241.7 Ų41.723%0.23425%0.247CC..  trans-83.4147.2170-79.7-176.5-94.5-170.8-3.1110G23 Q24 E27 A73R21-G23 PolarHBondContact O-N 3.03Å; R21-Q24 HydrophobicContact CB-CB 3.93Å; R21-Q24 HydrophobicContact CB-CG 4Å; R21-Q24 VanDerWaalsContact NE-OE1 3.11Å; R21-Q24 PolarHBondContact O-N 2.81Å; R21-E27 IonicContact CZ-OE1 2.99Å; R21-E27 IonicContact NE-OE1 3.29Å; R21-E27 PolarHBondContact NE-OE1 2.91Å; R21-E27 IonicContact NH2-OE1 2.98Å; R21-E27 PolarHBondContact NH2-OE1 2.93Å; R21-E27 IonicContact NH2-OE2 3.46Å; R21-A73 HydrophobicContact CG-CB 4Å
22T87.5Confident93.4Very high144 Ų14440.1 Ų40.188%0.88324%0.236SC*.THydrogen-bonded Turntrans-55.6123.6176.6-50.80000110.1Q24T22-Q24 VanDerWaalsContact C-N 3.25Å; T22-Q24 PolarHBondContact O-N 3.16Å
23G88.8Confident93.6Very high86 Ų8639.6 Ų39.689%0.88723%0.226SC*.THydrogen-bonded Turntrans755.1-17800000115.5R21R21-G23 PolarHBondContact O-N 3.03Å
24Q91.6Very high93.9Very high97 Ų9737.8 Ų37.845%0.45322%0.22SC..SBendtrans-114.6163.6175.3-59.1-172.92.900111.5R21 T22R21-Q24 HydrophobicContact CB-CB 3.93Å; R21-Q24 HydrophobicContact CB-CG 4Å; R21-Q24 VanDerWaalsContact NE-OE1 3.11Å; R21-Q24 PolarHBondContact O-N 2.81Å; T22-Q24 VanDerWaalsContact C-N 3.25Å; T22-Q24 PolarHBondContact O-N 3.16Å
25G91.4Very high94Very high54 Ų5446.6 Ų46.656%0.55725%0.253SS*.  trans-69.2174.5174.900000113.3
26L93.6Very high93.9Very high95 Ų9549.3 Ų49.350%0.49727%0.272SS..EExtended strand (participates in β ladder)trans-71128.3172.1-65.2173000110V18 Q20 W92V18-L26 HydrophobicContact CG1-CB 3.78Å; V18-L26 HydrophobicContact CG1-CD2 3.88Å; V18-L26 HydrophobicContact CG1-CG 4.32Å; Q20-L26 HydrophobicContact CB-CD2 3.9Å; Q20-L26 HydrophobicContact CG-CD2 3.98Å; L26-W92 HydrophobicContact CD1-CH2 3.9Å; L26-W92 HydrophobicContact CD1-CZ2 4.48Å; L26-W92 HydrophobicContact CD1-CZ3 4.42Å
27E94.8Very high93.8Very high29 Ų2951.3 Ų51.314%0.13629%0.293CS..EExtended strand (participates in β ladder)trans-110.5112.1174.3-64.8-169-98.900109.3V18 K19 R21 I29 K44 F45V18-E27 CarbonylContact C-O 3.39Å; V18-E27 WeakPolarHBondContact CA-O 3.43Å; K19-E27 HydrophobicContact CB-CB 4.4Å; K19-E27 PolarHBondContact N-O 2.77Å; K19-E27 PolarHBondContact O-N 3.03Å; R21-E27 IonicContact CZ-OE1 2.99Å; R21-E27 IonicContact NE-OE1 3.29Å; R21-E27 PolarHBondContact NE-OE1 2.91Å; R21-E27 IonicContact NH2-OE1 2.98Å; R21-E27 PolarHBondContact NH2-OE1 2.93Å; R21-E27 IonicContact NH2-OE2 3.46Å; E27-I29 PolarHBondContact O-N 3.12Å; E27-K44 IonicContact OE2-NZ 2.77Å; E27-K44 PolarHBondContact OE2-NZ 3.01Å; E27-F45 HydrophobicContact CB-CZ 4.49Å
28W94.8Very high93.7Very high81 Ų8154.8 Ų54.831%0.30731%0.312SS..EExtended strand (participates in β ladder)trans-68.5127.9174.2-178.479.6000110.5S16 G30 E31 N42S16-W28 PolarHBondContact OG-NE1 3.18Å; S16-W28 VanDerWaalsContact OG-NE1 3.14Å; W28-G30 PolarHBondContact NE1-O 3.49Å; W28-E31 HydrophobicContact CZ2-CB 3.74Å; W28-N42 HydrophobicContact CE3-CB 3.78Å; W28-N42 HydrophobicContact CZ3-CB 3.99Å; W28-N42 VanDerWaalsContact CZ3-N 3.32Å; W28-N42 WeakPolarHBondContact O-CB 3.48Å; W28-N42 PolarHBondContact O-ND2 3.25Å
29I96.2Very high93.7Very high0 Ų057.1 Ų57.10%033%0.327CS..EExtended strand (participates in β ladder)trans-90.9-47.5-179-64.9166.1000110.3W17 K19 E27 N42 F45 A49 M62 Y75W17-I29 HydrophobicContact CB-CB 4.19Å; W17-I29 HydrophobicContact CB-CD1 4.31Å; W17-I29 WeakPolarHBondContact O-CB 3.49Å; W17-I29 PolarHBondContact O-N 3.23Å; K19-I29 HydrophobicContact CB-CD1 4.02Å; K19-I29 HydrophobicContact CB-CG1 4.19Å; E27-I29 PolarHBondContact O-N 3.12Å; I29-N42 PolarHBondContact O-N 3.29Å; I29-F45 HydrophobicContact CB-CD2 4.28Å; I29-F45 HydrophobicContact CB-CG 4.23Å; I29-F45 HydrophobicContact CG1-CD1 4.07Å; I29-F45 HydrophobicContact CG1-CD2 4.18Å; I29-F45 HydrophobicContact CG1-CE1 3.98Å; I29-F45 HydrophobicContact CG1-CE2 4.08Å; I29-F45 HydrophobicContact CG1-CG 4.16Å; I29-F45 HydrophobicContact CG1-CZ 3.98Å; I29-F45 HydrophobicContact CG2-CB 3.8Å; I29-F45 HydrophobicContact CG2-CD1 4.16Å; I29-F45 HydrophobicContact CG2-CD2 4.36Å; I29-F45 HydrophobicContact CG2-CG 3.86Å; I29-A49 HydrophobicContact CG2-CB 3.79Å; I29-M62 HydrophobicContact CB-SD 4.46Å; I29-M62 HydrophobicContact CD1-CE 3.63Å; I29-M62 HydrophobicContact CD1-SD 3.72Å; I29-M62 HydrophobicContact CG2-SD 3.82Å; I29-Y75 HydrophobicContact CD1-CD1 3.69Å; I29-Y75 HydrophobicContact CD1-CE1 3.75Å
30G95.3Very high93.6Very high0 Ų063 Ų630%035%0.349CS..EExtended strand (participates in β ladder)trans168.5175.1-171.700000111.9S16 W17 W28 Y40S16-G30 CarbonylContact C-O 3.53Å; S16-G30 WeakPolarHBondContact CA-O 3.22Å; W17-G30 PolarHBondContact N-O 3.41Å; W28-G30 PolarHBondContact NE1-O 3.49Å; G30-Y40 CarbonylContact C-O 3.53Å; G30-Y40 WeakPolarHBondContact CA-O 3.21Å
31E94.6Very high93.6Very high13 Ų1362.6 Ų62.66%0.06135%0.346CS..EExtended strand (participates in β ladder)trans-138.1146.5-179.6176.1168.3-118.600110.6I15 S16 W28 Y33 T39 Y40 D80I15-E31 WeakPolarHBondContact O-CA 2.99Å; S16-E31 PolarHBondContact OG-OE1 2.99Å; W28-E31 HydrophobicContact CZ2-CB 3.74Å; E31-Y33 HydrophobicContact CG-CD2 4.46Å; E31-Y33 HydrophobicContact CG-CE2 4.07Å; E31-Y33 VanDerWaalsContact OE2-CE2 3.23Å; E31-Y33 WeakPolarHBondContact OE2-CE2 3.43Å; E31-Y33 PolarHBondContact OE2-OH 2.89Å; E31-T39 CarbonylContact O-C 3.5Å; E31-T39 VanDerWaalsContact O-CA 3.24Å; E31-T39 WeakPolarHBondContact O-CA 2.98Å; E31-Y40 PolarHBondContact N-O 2.82Å; E31-Y40 PolarHBondContact O-N 2.89Å; E31-D80 WeakPolarHBondContact OE1-CB 3.42Å
32I95.3Very high93.6Very high6 Ų661.9 Ų61.93%0.03135%0.346CS..EExtended strand (participates in β ladder)trans-122.4136.5168.1-176.2165.9000110.9I15 P34 N38 T39 L51 T52 A53 A60I15-I32 HydrophobicContact CB-CG2 4.16Å; I15-I32 PolarHBondContact N-O 3.42Å; I15-I32 PolarHBondContact O-N 3.33Å; I32-P34 WeakPolarHBondContact O-CD 3.42Å; I32-N38 WeakPolarHBondContact CA-O 3.29Å; I32-T39 HydrophobicContact CB-CG2 4.12Å; I32-T39 HydrophobicContact CD1-CG2 3.97Å; I32-T39 HydrophobicContact CG1-CG2 3.92Å; I32-L51 HydrophobicContact CB-CB 4.12Å; I32-L51 HydrophobicContact CG2-CB 4.44Å; I32-T52 VanDerWaalsContact CD1-CA 3.5Å; I32-A53 HydrophobicContact CD1-CB 3.8Å; I32-A53 HydrophobicContact CG1-CB 4.42Å; I32-A60 HydrophobicContact CG2-CB 4.41Å
33Y93.9Very high93.9Very high41 Ų4161.2 Ų61.216%0.16133%0.333CS..  trans-98.9104.1170.2-69.5-78.2000109.8E31 R35 S36 G37 N38 Y40 Y82E31-Y33 HydrophobicContact CG-CD2 4.46Å; E31-Y33 HydrophobicContact CG-CE2 4.07Å; E31-Y33 VanDerWaalsContact OE2-CE2 3.23Å; E31-Y33 WeakPolarHBondContact OE2-CE2 3.43Å; E31-Y33 PolarHBondContact OE2-OH 2.89Å; Y33-R35 VanDerWaalsContact C-N 3.26Å; Y33-R35 PolarHBondContact O-N 2.98Å; Y33-S36 WeakPolarHBondContact CB-OG 3.44Å; Y33-S36 PolarHBondContact O-N 2.85Å; Y33-G37 WeakPolarHBondContact O-CA 3.39Å; Y33-G37 PolarHBondContact O-N 2.91Å; Y33-N38 HydrophobicContact CD2-CB 4.42Å; Y33-N38 PolarHBondContact N-O 3.44Å; Y33-Y40 AromaticContact CD2-CD2 3.95Å; Y33-Y40 HydrophobicContact CD2-CD2 3.95Å; Y33-Y40 AromaticContact CD2-CE2 3.65Å; Y33-Y40 HydrophobicContact CD2-CE2 3.65Å; Y33-Y40 AromaticContact CE2-CD2 3.63Å; Y33-Y40 HydrophobicContact CE2-CD2 3.63Å; Y33-Y40 AromaticContact CE2-CE2 3.44Å; Y33-Y40 HydrophobicContact CE2-CE2 3.44Å; Y33-Y40 VanDerWaalsContact CE2-CE2 3.44Å; Y33-Y82 AromaticContact CD1-CD2 3.8Å; Y33-Y82 HydrophobicContact CD1-CD2 3.8Å; Y33-Y82 HydrophobicContact CD1-CE1 4.28Å; Y33-Y82 AromaticContact CD1-CE2 3.11Å; Y33-Y82 HydrophobicContact CD1-CE2 3.11Å; Y33-Y82 AromaticContact CD1-CZ 3.37Å; Y33-Y82 WeakPolarHBondContact CD1-OH 3.43Å; Y33-Y82 HydrophobicContact CE1-CD2 4.07Å; Y33-Y82 HydrophobicContact CE1-CE1 4.34Å; Y33-Y82 AromaticContact CE1-CE2 3.75Å; Y33-Y82 HydrophobicContact CE1-CE2 3.75Å; Y33-Y82 AromaticContact CE1-CZ 3.85Å; Y33-Y82 AromaticContact CG-CE2 3.93Å; Y33-Y82 HydrophobicContact CG-CE2 3.93Å; Y33-Y82 AromaticContact CG-CZ 3.9Å
34P94.6Very high94Very high3 Ų364 Ų642%0.01932%0.321CS..THydrogen-bonded Turntrans-65.5-25.8-172-18.731.7000113.6F10 Y13 I15 I32 A53 K55F10-P34 HydrophobicContact CD1-CB 4.02Å; F10-P34 HydrophobicContact CD1-CG 4.19Å; F10-P34 HydrophobicContact CD2-CG 4.5Å; F10-P34 HydrophobicContact CE1-CB 3.56Å; F10-P34 HydrophobicContact CE1-CG 3.65Å; F10-P34 HydrophobicContact CE2-CG 4.04Å; F10-P34 HydrophobicContact CZ-CB 4.01Å; F10-P34 HydrophobicContact CZ-CG 3.58Å; Y13-P34 WeakPolarHBondContact O-CD 3.41Å; I15-P34 HydrophobicContact CG1-CG 4.24Å; I32-P34 WeakPolarHBondContact O-CD 3.42Å; P34-A53 HydrophobicContact CB-CB 3.84Å; P34-A53 HydrophobicContact CG-CB 4.09Å; P34-K55 WeakPolarHBondContact O-CD 3.22Å; P34-K55 WeakPolarHBondContact O-CE 3.21Å; P34-K55 PolarHBondContact O-NZ 2.84Å; P34-K55 VanDerWaalsContact O-NZ 3.09Å
35R92.8Very high94.1Very high185 Ų18559.9 Ų59.970%0.69830%0.301SS*.THydrogen-bonded Turntrans-63.5-55.5175.1-179.6173.7-170.9-152.82112P11 Y33 K55P11-R35 HydrophobicContact CB-CB 4.26Å; P11-R35 WeakPolarHBondContact O-CB 3.47Å; P11-R35 PolarHBondContact O-N 3.29Å; Y33-R35 VanDerWaalsContact C-N 3.26Å; Y33-R35 PolarHBondContact O-N 2.98Å; R35-K55 PolarHBondContact O-NZ 3.28Å
36S92.9Very high94.1Very high58 Ų5863.1 Ų63.141%0.40630%0.3SS..THydrogen-bonded Turntrans-85.9-25.6-176.355.70000113.7Y33 N38Y33-S36 WeakPolarHBondContact CB-OG 3.44Å; Y33-S36 PolarHBondContact O-N 2.85Å; S36-N38 PolarHBondContact OG-N 2.69Å
37G92.9Very high94Very high44 Ų4462.2 Ų62.245%0.45431%0.314SS..  trans79.94.3-168.900000113.5Y33Y33-G37 WeakPolarHBondContact O-CA 3.39Å; Y33-G37 PolarHBondContact O-N 2.91Å
38N94.1Very high94Very high80 Ų8064.1 Ų64.143%0.42832%0.322SS..  trans-67.4137.6178.9-69-3.6000110.4I32 Y33 S36 Y40I32-N38 WeakPolarHBondContact CA-O 3.29Å; Y33-N38 HydrophobicContact CD2-CB 4.42Å; Y33-N38 PolarHBondContact N-O 3.44Å; S36-N38 PolarHBondContact OG-N 2.69Å; N38-Y40 HydrophobicContact CB-CE2 4.08Å
39T95.6Very high94.1Very high53 Ų5360.4 Ų60.433%0.32531%0.309SS..EExtended strand (participates in β ladder)trans-123.2137.2176.756.60000110.7E31 I32 Y41 L51E31-T39 CarbonylContact O-C 3.5Å; E31-T39 VanDerWaalsContact O-CA 3.24Å; E31-T39 WeakPolarHBondContact O-CA 2.98Å; I32-T39 HydrophobicContact CB-CG2 4.12Å; I32-T39 HydrophobicContact CD1-CG2 3.97Å; I32-T39 HydrophobicContact CG1-CG2 3.92Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.4Å; T39-L51 HydrophobicContact CG2-CB 4.09Å
40Y94.3Very high94.2Very high125 Ų12563.1 Ų63.149%0.4933%0.325SS..EExtended strand (participates in β ladder)trans-119.7143.3173.5-60.7-90.3000108.6G30 E31 Y33 N38G30-Y40 CarbonylContact C-O 3.53Å; G30-Y40 WeakPolarHBondContact CA-O 3.21Å; E31-Y40 PolarHBondContact N-O 2.82Å; E31-Y40 PolarHBondContact O-N 2.89Å; Y33-Y40 AromaticContact CD2-CD2 3.95Å; Y33-Y40 HydrophobicContact CD2-CD2 3.95Å; Y33-Y40 AromaticContact CD2-CE2 3.65Å; Y33-Y40 HydrophobicContact CD2-CE2 3.65Å; Y33-Y40 AromaticContact CE2-CD2 3.63Å; Y33-Y40 HydrophobicContact CE2-CD2 3.63Å; Y33-Y40 AromaticContact CE2-CE2 3.44Å; Y33-Y40 HydrophobicContact CE2-CE2 3.44Å; Y33-Y40 VanDerWaalsContact CE2-CE2 3.44Å; N38-Y40 HydrophobicContact CB-CE2 4.08Å
41Y95.4Very high94.3Very high59 Ų5963.4 Ų63.423%0.23133%0.327CS..EExtended strand (participates in β ladder)trans-130.7148.2-176.1-65.8-88000110.3T39 A49 L51T39-Y41 WeakPolarHBondContact OG1-CE2 3.4Å; Y41-A49 HydrophobicContact CE1-CB 4.41Å; Y41-A49 VanDerWaalsContact CE1-O 3.25Å; Y41-A49 WeakPolarHBondContact CE1-O 3.23Å; Y41-L51 HydrophobicContact CE1-CD1 4.06Å; Y41-L51 HydrophobicContact CE1-CG 3.71Å; Y41-L51 PolarHBondContact OH-N 2.79Å
42N94.6Very high94.5Very high47 Ų4766.2 Ų66.225%0.25135%0.345SS..  trans-73.1134.1157.3-178.4-27.5000108.5W28 I29 K44 F45 K46W28-N42 HydrophobicContact CE3-CB 3.78Å; W28-N42 HydrophobicContact CZ3-CB 3.99Å; W28-N42 VanDerWaalsContact CZ3-N 3.32Å; W28-N42 WeakPolarHBondContact O-CB 3.48Å; W28-N42 PolarHBondContact O-ND2 3.25Å; I29-N42 PolarHBondContact O-N 3.29Å; N42-K44 PolarHBondContact O-N 2.83Å; N42-K44 PolarHBondContact OD1-N 2.87Å; N42-K44 VanDerWaalsContact OD1-N 3.1Å; N42-F45 HydrophobicContact CB-CD2 4.01Å; N42-F45 PolarHBondContact O-N 3.1Å; N42-K46 PolarHBondContact O-N 3.06Å
43E93.9Very high94.6Very high129 Ų12967.4 Ų67.460%0.60336%0.356SS*.THydrogen-bonded Turntrans-54.7-30.3-177.6-69.1-61.614200112.8F45 K46E43-F45 PolarHBondContact O-N 2.86Å; E43-K46 PolarHBondContact O-N 2.88Å; E43-K46 IonicContact OE1-NZ 3.16Å; E43-K46 PolarHBondContact OE1-NZ 3.4Å; E43-K46 WeakPolarHBondContact OE2-CD 2.99Å; E43-K46 IonicContact OE2-NZ 3.41Å; E43-K46 PolarHBondContact OE2-NZ 2.81Å; E43-K46 VanDerWaalsContact OE2-NZ 3.16Å
44K91.9Very high94.7Very high146 Ų14668.1 Ų68.164%0.63536%0.362SS*.THydrogen-bonded Turntrans-61.8-27.2175.3-67.6-175.6-178.61800114.4E27 N42E27-K44 IonicContact OE2-NZ 2.77Å; E27-K44 PolarHBondContact OE2-NZ 3.01Å; N42-K44 PolarHBondContact O-N 2.83Å; N42-K44 PolarHBondContact OD1-N 2.87Å; N42-K44 VanDerWaalsContact OD1-N 3.1Å
45F93.6Very high94.7Very high9 Ų973.4 Ų73.44%0.03939%0.385CS..THydrogen-bonded Turntrans-110.2-4.5-174.4-63.3-84.4000113K19 E27 I29 N42 E43 G47 K48 A49K19-F45 HydrophobicContact CD-CE1 4.07Å; K19-F45 HydrophobicContact CD-CZ 4.09Å; E27-F45 HydrophobicContact CB-CZ 4.49Å; I29-F45 HydrophobicContact CB-CD2 4.28Å; I29-F45 HydrophobicContact CB-CG 4.23Å; I29-F45 HydrophobicContact CG1-CD1 4.07Å; I29-F45 HydrophobicContact CG1-CD2 4.18Å; I29-F45 HydrophobicContact CG1-CE1 3.98Å; I29-F45 HydrophobicContact CG1-CE2 4.08Å; I29-F45 HydrophobicContact CG1-CG 4.16Å; I29-F45 HydrophobicContact CG1-CZ 3.98Å; I29-F45 HydrophobicContact CG2-CB 3.8Å; I29-F45 HydrophobicContact CG2-CD1 4.16Å; I29-F45 HydrophobicContact CG2-CD2 4.36Å; I29-F45 HydrophobicContact CG2-CG 3.86Å; N42-F45 HydrophobicContact CB-CD2 4.01Å; N42-F45 PolarHBondContact O-N 3.1Å; E43-F45 PolarHBondContact O-N 2.86Å; F45-G47 PolarHBondContact O-N 2.02Å; F45-K48 PolarHBondContact O-N 2.97Å; F45-A49 HydrophobicContact CB-CB 4.4Å; F45-A49 PolarHBondContact O-N 2.92Å
46K91.6Very high94.8Very high122 Ų12269.7 Ų69.753%0.5339%0.388SS..BIsolated β-bridgetrans-60.6123.8175.2-161174.9-171.4172.80109.4N42 E43 K48N42-K46 PolarHBondContact O-N 3.06Å; E43-K46 PolarHBondContact O-N 2.88Å; E43-K46 IonicContact OE1-NZ 3.16Å; E43-K46 PolarHBondContact OE1-NZ 3.4Å; E43-K46 WeakPolarHBondContact OE2-CD 2.99Å; E43-K46 IonicContact OE2-NZ 3.41Å; E43-K46 PolarHBondContact OE2-NZ 2.81Å; E43-K46 VanDerWaalsContact OE2-NZ 3.16Å; K46-K48 VanDerWaalsContact C-N 3.27Å; K46-K48 PolarHBondContact O-N 2.81Å
47G91.1Very high94.9Very high77 Ų7768.8 Ų68.879%0.79438%0.381SS*.THydrogen-bonded Turntrans83.9-15.1-174.700000115.4F45F45-G47 PolarHBondContact O-N 2.02Å
48K94.3Very high95.1Very high68 Ų6868.5 Ų68.530%0.29637%0.372SS..THydrogen-bonded Turntrans-92-39.8169.2-75.5-164170.7-165.40112.5F45 K46 L64 R65 D71F45-K48 PolarHBondContact O-N 2.97Å; K46-K48 VanDerWaalsContact C-N 3.27Å; K46-K48 PolarHBondContact O-N 2.81Å; K48-L64 WeakPolarHBondContact O-CA 3.46Å; K48-R65 PolarHBondContact O-N 2.76Å; K48-D71 IonicContact NZ-OD1 2.97Å; K48-D71 IonicContact NZ-OD2 3.82Å; K48-D71 PolarHBondContact NZ-OD2 2.95Å
49A96.9Very high95.2Very high4 Ų465.1 Ų65.13%0.03335%0.354CS..EExtended strand (participates in β ladder)trans-107.2138.4-178.200000111.3I29 Y41 F45 M62 E63 L64I29-A49 HydrophobicContact CG2-CB 3.79Å; Y41-A49 HydrophobicContact CE1-CB 4.41Å; Y41-A49 VanDerWaalsContact CE1-O 3.25Å; Y41-A49 WeakPolarHBondContact CE1-O 3.23Å; F45-A49 HydrophobicContact CB-CB 4.4Å; F45-A49 PolarHBondContact O-N 2.92Å; A49-M62 HydrophobicContact CB-CG 4.42Å; A49-M62 HydrophobicContact CB-SD 4.35Å; A49-E63 CarbonylContact C-O 3.59Å; A49-E63 WeakPolarHBondContact CA-O 2.96Å; A49-L64 HydrophobicContact CB-CD2 3.86Å
50T97.9Very high95.3Very high56 Ų5662.6 Ų62.634%0.34434%0.339SS..EExtended strand (participates in β ladder)trans-120.5121.9168.5-57.30000108.5T52 M62 E63T50-T52 HydrophobicContact CG2-CG2 4.32Å; T50-M62 WeakPolarHBondContact O-CA 3.41Å; T50-E63 PolarHBondContact N-O 3.16Å; T50-E63 PolarHBondContact O-N 2.83Å
51L97.9Very high95.5Very high7 Ų760.6 Ų60.64%0.03733%0.331CS..EExtended strand (participates in β ladder)trans-100.9131.5178.9-51.9-176.2000110.6W17 I32 T39 Y41 Y61 M62W17-L51 HydrophobicContact CG-CD2 4.08Å; I32-L51 HydrophobicContact CB-CB 4.12Å; I32-L51 HydrophobicContact CG2-CB 4.44Å; T39-L51 HydrophobicContact CG2-CB 4.09Å; Y41-L51 HydrophobicContact CE1-CD1 4.06Å; Y41-L51 HydrophobicContact CE1-CG 3.71Å; Y41-L51 PolarHBondContact OH-N 2.79Å; L51-Y61 WeakPolarHBondContact CA-O 3.33Å; L51-M62 HydrophobicContact CD2-CB 3.69Å; L51-M62 HydrophobicContact CD2-CG 3.6Å; L51-M62 HydrophobicContact CD2-SD 3.87Å
52T97.9Very high95.6Very high72 Ų7257.9 Ų57.944%0.44232%0.32SS..EExtended strand (participates in β ladder)trans-138.3164.4174.864.60000110.7I32 T50 A60 Y61I32-T52 VanDerWaalsContact CD1-CA 3.5Å; T50-T52 HydrophobicContact CG2-CG2 4.32Å; T52-A60 CarbonylContact O-C 3.6Å; T52-Y61 PolarHBondContact N-O 3.25Å; T52-Y61 PolarHBondContact O-N 3.32Å
53A97.4Very high95.8Very high31 Ų3160 Ų6026%0.25633%0.329SS..EExtended strand (participates in β ladder)trans-146.2137.1177.700000110.9F10 I32 P34 T59F10-A53 HydrophobicContact CE1-CB 4.17Å; F10-A53 HydrophobicContact CZ-CB 4.1Å; I32-A53 HydrophobicContact CD1-CB 3.8Å; I32-A53 HydrophobicContact CG1-CB 4.42Å; P34-A53 HydrophobicContact CB-CB 3.84Å; P34-A53 HydrophobicContact CG-CB 4.09Å; A53-T59 CarbonylContact C-O 3.58Å; A53-T59 WeakPolarHBondContact CA-O 3.42Å
54D96.8Very high95.9Very high56 Ų5655.4 Ų55.430%0.29931%0.308SS..EExtended strand (participates in β ladder)trans-106.4113.7171.217512.8000109.5S56 S57 S58 T59 Y61D54-S56 VanDerWaalsContact C-N 3.32Å; D54-S56 VanDerWaalsContact CG-OG 3.28Å; D54-S56 WeakPolarHBondContact OD1-CB 3.18Å; D54-S56 PolarHBondContact OD1-N 3.28Å; D54-S56 PolarHBondContact OD1-OG 2.99Å; D54-S56 PolarHBondContact OD2-OG 3.37Å; D54-S56 VanDerWaalsContact OD2-OG 3.14Å; D54-S57 WeakPolarHBondContact CB-OG 3.39Å; D54-S57 VanDerWaalsContact OD2-CB 3.24Å; D54-S57 WeakPolarHBondContact OD2-CB 3.4Å; D54-S57 PolarHBondContact OD2-N 3.14Å; D54-S57 PolarHBondContact OD2-OG 2.81Å; D54-S58 WeakPolarHBondContact O-CA 3.28Å; D54-S58 PolarHBondContact O-N 3.41Å; D54-T59 PolarHBondContact N-O 3.37Å; D54-T59 PolarHBondContact O-N 3.21Å; D54-Y61 HydrophobicContact CB-CE2 3.99Å
55K94.8Very high96Very high113 Ų11354.8 Ų54.849%0.49130%0.302SS..THydrogen-bonded Turntrans-71.1-30.7-178.3-51.3-178.7-148.1-163.20111.5P34 R35 S58P34-K55 WeakPolarHBondContact O-CD 3.22Å; P34-K55 WeakPolarHBondContact O-CE 3.21Å; P34-K55 PolarHBondContact O-NZ 2.84Å; P34-K55 VanDerWaalsContact O-NZ 3.09Å; R35-K55 PolarHBondContact O-NZ 3.28Å; K55-S58 PolarHBondContact O-N 2.9Å
56S94Very high95.9Very high108 Ų10859.6 Ų59.676%0.75534%0.337SS*.THydrogen-bonded Turntrans-70.6-43.2-176.971.10000111.5D54D54-S56 VanDerWaalsContact C-N 3.32Å; D54-S56 VanDerWaalsContact CG-OG 3.28Å; D54-S56 WeakPolarHBondContact OD1-CB 3.18Å; D54-S56 PolarHBondContact OD1-N 3.28Å; D54-S56 PolarHBondContact OD1-OG 2.99Å; D54-S56 PolarHBondContact OD2-OG 3.37Å; D54-S56 VanDerWaalsContact OD2-OG 3.14Å
57S96.1Very high95.9Very high39 Ų3956.7 Ų56.727%0.27333%0.327SS..THydrogen-bonded Turntrans-88.8-1.9175.5660000113.9D54 T59D54-S57 WeakPolarHBondContact CB-OG 3.39Å; D54-S57 VanDerWaalsContact OD2-CB 3.24Å; D54-S57 WeakPolarHBondContact OD2-CB 3.4Å; D54-S57 PolarHBondContact OD2-N 3.14Å; D54-S57 PolarHBondContact OD2-OG 2.81Å; S57-T59 VanDerWaalsContact C-N 3.25Å; S57-T59 PolarHBondContact O-N 2.89Å; S57-T59 PolarHBondContact O-OG1 3.44Å; S57-T59 VanDerWaalsContact O-OG1 3.07Å; S57-T59 WeakPolarHBondContact OG-CB 3.34Å; S57-T59 PolarHBondContact OG-OG1 3.28Å
58S96.1Very high96.1Very high37 Ų3756 Ų5626%0.25931%0.307SS..THydrogen-bonded Turntrans51.943.5-174.2-62.30000112.6A5 D54 K55A5-S58 WeakPolarHBondContact CB-O 3.36Å; A5-S58 PolarHBondContact N-O 2.66Å; D54-S58 WeakPolarHBondContact O-CA 3.28Å; D54-S58 PolarHBondContact O-N 3.41Å; K55-S58 PolarHBondContact O-N 2.9Å
59T97.4Very high96Very high9 Ų956.3 Ų56.36%0.05532%0.318CS..EExtended strand (participates in β ladder)trans-123.9128-174.1-55.10000110.8C3 K4 A53 D54 S57 Y61C3-T59 WeakPolarHBondContact O-CA 3.43Å; K4-T59 HydrophobicContact CB-CG2 4.49Å; A53-T59 CarbonylContact C-O 3.58Å; A53-T59 WeakPolarHBondContact CA-O 3.42Å; D54-T59 PolarHBondContact N-O 3.37Å; D54-T59 PolarHBondContact O-N 3.21Å; S57-T59 VanDerWaalsContact C-N 3.25Å; S57-T59 PolarHBondContact O-N 2.89Å; S57-T59 PolarHBondContact O-OG1 3.44Å; S57-T59 VanDerWaalsContact O-OG1 3.07Å; S57-T59 WeakPolarHBondContact OG-CB 3.34Å; S57-T59 PolarHBondContact OG-OG1 3.28Å; T59-Y61 HydrophobicContact CG2-CD1 4.26Å; T59-Y61 HydrophobicContact CG2-CD2 4.32Å; T59-Y61 HydrophobicContact CG2-CE1 3.64Å; T59-Y61 HydrophobicContact CG2-CE2 3.71Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.43Å; T59-Y61 WeakPolarHBondContact O-CE2 3.35Å
60A97.5Very high95.7Very high0 Ų062.5 Ų62.50%035%0.346CS..EExtended strand (participates in β ladder)trans-93.1148.5167.400000109.9S2 C3 F10 I15 W17 I32 T52S2-A60 CarbonylContact C-O 3.6Å; S2-A60 WeakPolarHBondContact CA-O 3.29Å; C3-A60 PolarHBondContact N-O 2.93Å; C3-A60 PolarHBondContact O-N 2.97Å; F10-A60 HydrophobicContact CE2-CB 4.27Å; F10-A60 HydrophobicContact CZ-CB 4.03Å; I15-A60 HydrophobicContact CB-CB 4.04Å; I15-A60 HydrophobicContact CG1-CB 4.1Å; I15-A60 HydrophobicContact CG2-CB 3.76Å; W17-A60 HydrophobicContact CZ2-CB 4.27Å; I32-A60 HydrophobicContact CG2-CB 4.41Å; T52-A60 CarbonylContact O-C 3.6Å
61Y98.3Very high95.5Very high84 Ų8460.2 Ų60.233%0.32933%0.332SS..EExtended strand (participates in β ladder)trans-130.2146.6-180-56.1-90.7000110.6L1 L51 T52 D54 T59L1-Y61 CarbonylContact O-C 3.52Å; L1-Y61 VanDerWaalsContact O-CA 3.28Å; L1-Y61 WeakPolarHBondContact O-CA 3.46Å; L51-Y61 WeakPolarHBondContact CA-O 3.33Å; T52-Y61 PolarHBondContact N-O 3.25Å; T52-Y61 PolarHBondContact O-N 3.32Å; D54-Y61 HydrophobicContact CB-CE2 3.99Å; T59-Y61 HydrophobicContact CG2-CD1 4.26Å; T59-Y61 HydrophobicContact CG2-CD2 4.32Å; T59-Y61 HydrophobicContact CG2-CE1 3.64Å; T59-Y61 HydrophobicContact CG2-CE2 3.71Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.43Å; T59-Y61 WeakPolarHBondContact O-CE2 3.35Å
62M98.1Very high95.4Very high1 Ų161.6 Ų61.61%0.00534%0.342CS..EExtended strand (participates in β ladder)trans-127.6118.7167.3175.8168.870.100108.5L1 W17 I29 A49 T50 L51 L64 Y75L1-M62 HydrophobicContact CB-CB 4.36Å; L1-M62 HydrophobicContact CD1-CE 3.35Å; L1-M62 PolarHBondContact N-O 3.2Å; L1-M62 PolarHBondContact O-N 3.36Å; W17-M62 HydrophobicContact CB-CE 4.19Å; W17-M62 HydrophobicContact CB-SD 3.76Å; W17-M62 HydrophobicContact CD2-CB 3.69Å; W17-M62 HydrophobicContact CD2-CE 4Å; W17-M62 HydrophobicContact CD2-CG 4.49Å; W17-M62 HydrophobicContact CD2-SD 4.03Å; W17-M62 HydrophobicContact CE3-CB 3.99Å; W17-M62 HydrophobicContact CE3-CE 3.55Å; W17-M62 HydrophobicContact CE3-SD 4.22Å; W17-M62 HydrophobicContact CG-CB 4.19Å; W17-M62 HydrophobicContact CG-CE 4.3Å; W17-M62 HydrophobicContact CG-SD 3.86Å; W17-M62 HydrophobicContact CH2-CB 4.15Å; W17-M62 HydrophobicContact CZ2-CB 3.89Å; W17-M62 HydrophobicContact CZ3-CB 4.21Å; W17-M62 HydrophobicContact CZ3-CE 4.23Å; I29-M62 HydrophobicContact CB-SD 4.46Å; I29-M62 HydrophobicContact CD1-CE 3.63Å; I29-M62 HydrophobicContact CD1-SD 3.72Å; I29-M62 HydrophobicContact CG2-SD 3.82Å; A49-M62 HydrophobicContact CB-CG 4.42Å; A49-M62 HydrophobicContact CB-SD 4.35Å; T50-M62 WeakPolarHBondContact O-CA 3.41Å; L51-M62 HydrophobicContact CD2-CB 3.69Å; L51-M62 HydrophobicContact CD2-CG 3.6Å; L51-M62 HydrophobicContact CD2-SD 3.87Å; M62-L64 HydrophobicContact CE-CD1 4.27Å; M62-L64 HydrophobicContact CE-CD2 4.34Å; M62-L64 HydrophobicContact CE-CG 4.4Å; M62-L64 HydrophobicContact CG-CD2 4.15Å; M62-L64 HydrophobicContact CG-CG 4.25Å; M62-L64 HydrophobicContact SD-CD2 4.07Å; M62-Y75 HydrophobicContact CE-CD1 3.55Å; M62-Y75 HydrophobicContact CE-CE1 4.13Å; M62-Y75 HydrophobicContact CE-CG 4.38Å
63E97.9Very high95.3Very high91 Ų9158.5 Ų58.543%0.42532%0.323SS..EExtended strand (participates in β ladder)trans-93.9131.3168.8-167.8-173.316400108.4A49 T50 R65A49-E63 CarbonylContact C-O 3.59Å; A49-E63 WeakPolarHBondContact CA-O 2.96Å; T50-E63 PolarHBondContact N-O 3.16Å; T50-E63 PolarHBondContact O-N 2.83Å; E63-R65 HydrophobicContact CG-CG 4.49Å; E63-R65 IonicContact OE1-CZ 3.22Å; E63-R65 VanDerWaalsContact OE1-CZ 3.22Å; E63-R65 IonicContact OE1-NE 2.75Å; E63-R65 PolarHBondContact OE1-NE 3.47Å; E63-R65 IonicContact OE1-NH2 2.83Å; E63-R65 PolarHBondContact OE1-NH2 2.78Å; E63-R65 IonicContact OE2-CZ 3.95Å; E63-R65 IonicContact OE2-NE 3.86Å; E63-R65 IonicContact OE2-NH2 3.2Å; E63-R65 PolarHBondContact OE2-NH2 2.9Å
64L95.9Very high95.3Very high33 Ų3359 Ų5917%0.17332%0.324CS..EExtended strand (participates in β ladder)trans-113.7132.4174.8-65169.4000108.6L1 K48 A49 M62 L67 Y75L1-L64 HydrophobicContact CD1-CD1 3.92Å; K48-L64 WeakPolarHBondContact O-CA 3.46Å; A49-L64 HydrophobicContact CB-CD2 3.86Å; M62-L64 HydrophobicContact CE-CD1 4.27Å; M62-L64 HydrophobicContact CE-CD2 4.34Å; M62-L64 HydrophobicContact CE-CG 4.4Å; M62-L64 HydrophobicContact CG-CD2 4.15Å; M62-L64 HydrophobicContact CG-CG 4.25Å; M62-L64 HydrophobicContact SD-CD2 4.07Å; L64-L67 HydrophobicContact CB-CD1 4.1Å; L64-L67 HydrophobicContact CB-CD2 3.73Å; L64-L67 HydrophobicContact CB-CG 4.08Å; L64-L67 HydrophobicContact CD1-CD2 4.2Å; L64-L67 HydrophobicContact CG-CD2 4.45Å; L64-Y75 HydrophobicContact CD1-CD1 4.22Å; L64-Y75 HydrophobicContact CD1-CE1 3.59Å; L64-Y75 HydrophobicContact CD1-CE2 4.41Å
65R94.7Very high95.4Very high134 Ų13456.6 Ų56.651%0.50631%0.31SS..  trans-121.5155.1-179.7-64-174.9177.6-178.83.8111.1K48 E63 L67K48-R65 PolarHBondContact O-N 2.76Å; E63-R65 HydrophobicContact CG-CG 4.49Å; E63-R65 IonicContact OE1-CZ 3.22Å; E63-R65 VanDerWaalsContact OE1-CZ 3.22Å; E63-R65 IonicContact OE1-NE 2.75Å; E63-R65 PolarHBondContact OE1-NE 3.47Å; E63-R65 IonicContact OE1-NH2 2.83Å; E63-R65 PolarHBondContact OE1-NH2 2.78Å; E63-R65 IonicContact OE2-CZ 3.95Å; E63-R65 IonicContact OE2-NE 3.86Å; E63-R65 IonicContact OE2-NH2 3.2Å; E63-R65 PolarHBondContact OE2-NH2 2.9Å; R65-L67 VanDerWaalsContact C-N 3.28Å; R65-L67 PolarHBondContact O-N 2.87Å
66S91.6Very high95.5Very high110 Ų11053.3 Ų53.377%0.76930%0.295SS*.SBendtrans52.945.2177.3-51.90000113.1
67L92.3Very high95.6Very high61 Ų6148.9 Ų48.932%0.31926%0.264SS..  trans-68.4141.4-179.1-69.3-178.9000111.5L64 R65 D71 V98 V100L64-L67 HydrophobicContact CB-CD1 4.1Å; L64-L67 HydrophobicContact CB-CD2 3.73Å; L64-L67 HydrophobicContact CB-CG 4.08Å; L64-L67 HydrophobicContact CD1-CD2 4.2Å; L64-L67 HydrophobicContact CG-CD2 4.45Å; R65-L67 VanDerWaalsContact C-N 3.28Å; R65-L67 PolarHBondContact O-N 2.87Å; L67-D71 HydrophobicContact CB-CB 4.47Å; L67-D71 HydrophobicContact CD2-CB 3.65Å; L67-V98 HydrophobicContact CD1-CG1 4.46Å; L67-V100 HydrophobicContact CB-CG1 4.29Å; L67-V100 HydrophobicContact CB-CG2 3.99Å; L67-V100 HydrophobicContact CD1-CG2 4.04Å
68T93.7Very high95.4Very high61 Ų6147.2 Ų47.237%0.37425%0.252SS..  trans-116173.6171.667.90000110.7E70 D71 V100T68-E70 PolarHBondContact O-N 2.86Å; T68-D71 PolarHBondContact N-OD2 2.88Å; T68-D71 WeakPolarHBondContact O-CA 3.24Å; T68-D71 WeakPolarHBondContact O-CB 3.36Å; T68-D71 PolarHBondContact O-N 2.86Å; T68-V100 WeakPolarHBondContact O-CB 2.95Å
69S93.6Very high95.2Very high75 Ų7547 Ų4752%0.52425%0.246SC..G310 helixtrans-57.3-30176.553.90000113.3D71 S72 V100S69-D71 PolarHBondContact O-N 2.89Å; S69-S72 VanDerWaalsContact O-CB 3.29Å; S69-S72 WeakPolarHBondContact O-CB 3.25Å; S69-S72 PolarHBondContact O-N 2.85Å; S69-S72 VanDerWaalsContact O-N 3.1Å; S69-S72 PolarHBondContact O-OG 2.99Å; S69-V100 WeakPolarHBondContact CA-O 3.44Å
70E90.3Very high94.4Very high134 Ų13447.2 Ų47.263%0.62625%0.247SC*.G310 helixtrans-67.5-14.4174.3-58.2-174.5168.200113.9K19 T68 S72K19-E70 PolarHBondContact NZ-O 2.98Å; T68-E70 PolarHBondContact O-N 2.86Å; E70-S72 VanDerWaalsContact C-N 3.31Å
71D93.2Very high93.1Very high8 Ų852.8 Ų52.84%0.04327%0.269CS..G310 helixtrans-84-6.1173.8-68.3-47.3000113.5K19 K48 L67 T68 S69 A73 Y75K19-D71 IonicContact NZ-OD1 3.81Å; K19-D71 PolarHBondContact NZ-OD1 2.85Å; K48-D71 IonicContact NZ-OD1 2.97Å; K48-D71 IonicContact NZ-OD2 3.82Å; K48-D71 PolarHBondContact NZ-OD2 2.95Å; L67-D71 HydrophobicContact CB-CB 4.47Å; L67-D71 HydrophobicContact CD2-CB 3.65Å; T68-D71 PolarHBondContact N-OD2 2.88Å; T68-D71 WeakPolarHBondContact O-CA 3.24Å; T68-D71 WeakPolarHBondContact O-CB 3.36Å; T68-D71 PolarHBondContact O-N 2.86Å; S69-D71 PolarHBondContact O-N 2.89Å; D71-A73 PolarHBondContact O-N 2.87Å; D71-A73 VanDerWaalsContact O-N 3.16Å; D71-Y75 PolarHBondContact O-OH 2.99Å
72S95.5Very high91.4Very high37 Ų3753.6 Ų53.626%0.25927%0.272SS..  trans-61.5117.6172.7-59.70000111.5S69 E70 V98 V100S69-S72 VanDerWaalsContact O-CB 3.29Å; S69-S72 WeakPolarHBondContact O-CB 3.25Å; S69-S72 PolarHBondContact O-N 2.85Å; S69-S72 VanDerWaalsContact O-N 3.1Å; S69-S72 PolarHBondContact O-OG 2.99Å; E70-S72 VanDerWaalsContact C-N 3.31Å; S72-V98 CarbonylContact C-O 3.6Å; S72-V98 VanDerWaalsContact CA-O 3.27Å; S72-V98 WeakPolarHBondContact CA-O 3.4Å; S72-V100 PolarHBondContact OG-N 3.09Å; S72-V100 PolarHBondContact OG-O 2.85Å
73A96.8Very high89.3Confident6 Ų657.1 Ų57.15%0.0531%0.308CS..EExtended strand (participates in β ladder)trans-168.6170-172.800000111.4K19 Q20 R21 D71 Y75 V98K19-A73 HydrophobicContact CD-CB 4.06Å; K19-A73 VanDerWaalsContact CE-CB 3.49Å; K19-A73 HydrophobicContact CG-CB 3.43Å; K19-A73 VanDerWaalsContact CG-CB 3.43Å; Q20-A73 VanDerWaalsContact O-CB 3.29Å; Q20-A73 WeakPolarHBondContact O-CB 3.36Å; R21-A73 HydrophobicContact CG-CB 4Å; D71-A73 PolarHBondContact O-N 2.87Å; D71-A73 VanDerWaalsContact O-N 3.16Å; A73-Y75 HydrophobicContact CB-CD2 4.36Å; A73-Y75 HydrophobicContact CB-CE2 3.87Å; A73-Y75 WeakPolarHBondContact O-CD2 3.34Å; A73-V98 PolarHBondContact N-O 3.32Å; A73-V98 PolarHBondContact O-N 2.99Å
74V97.8Very high87.3Confident43 Ų4354.7 Ų54.726%0.26130%0.301SS..EExtended strand (participates in β ladder)trans-88.1131.2162.5-171.70000108.7Q20 Y76 T96Q20-V74 PolarHBondContact N-O 3.07Å; Q20-V74 PolarHBondContact O-N 2.81Å; V74-Y76 HydrophobicContact CB-CE2 3.85Å; V74-Y76 HydrophobicContact CG1-CD2 4.31Å; V74-Y76 HydrophobicContact CG1-CE1 3.84Å; V74-Y76 HydrophobicContact CG1-CE2 3.61Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.46Å; V74-T96 WeakPolarHBondContact CA-O 3.24Å
75Y97.8Very high85.3Confident4 Ų458 Ų582%0.01632%0.323CS..EExtended strand (participates in β ladder)trans-110.9128.8179.4-71-96.4000110L1 V18 K19 I29 M62 L64 D71 A73 G95 T96 V98L1-Y75 HydrophobicContact CD1-CD1 4.03Å; L1-Y75 HydrophobicContact CD1-CD2 4.42Å; L1-Y75 HydrophobicContact CD1-CG 3.82Å; V18-Y75 CarbonylContact O-C 3.6Å; V18-Y75 WeakPolarHBondContact O-CA 3.47Å; K19-Y75 HydrophobicContact CB-CD1 4.29Å; K19-Y75 HydrophobicContact CB-CE1 4.1Å; K19-Y75 HydrophobicContact CD-CE1 4.15Å; K19-Y75 HydrophobicContact CG-CD1 4.4Å; K19-Y75 HydrophobicContact CG-CE1 3.92Å; I29-Y75 HydrophobicContact CD1-CD1 3.69Å; I29-Y75 HydrophobicContact CD1-CE1 3.75Å; M62-Y75 HydrophobicContact CE-CD1 3.55Å; M62-Y75 HydrophobicContact CE-CE1 4.13Å; M62-Y75 HydrophobicContact CE-CG 4.38Å; L64-Y75 HydrophobicContact CD1-CD1 4.22Å; L64-Y75 HydrophobicContact CD1-CE1 3.59Å; L64-Y75 HydrophobicContact CD1-CE2 4.41Å; D71-Y75 PolarHBondContact O-OH 2.99Å; A73-Y75 HydrophobicContact CB-CD2 4.36Å; A73-Y75 HydrophobicContact CB-CE2 3.87Å; A73-Y75 WeakPolarHBondContact O-CD2 3.34Å; Y75-G95 CarbonylContact O-C 3.53Å; Y75-G95 WeakPolarHBondContact O-CA 3.43Å; Y75-T96 PolarHBondContact N-O 2.66Å; Y75-T96 PolarHBondContact O-N 3.14Å; Y75-V98 HydrophobicContact CD2-CB 3.85Å; Y75-V98 HydrophobicContact CD2-CG2 3.64Å; Y75-V98 HydrophobicContact CE2-CB 3.74Å; Y75-V98 HydrophobicContact CE2-CG1 4.48Å; Y75-V98 HydrophobicContact CE2-CG2 3.97Å
76Y97.1Very high83.2Confident44 Ų4456.1 Ų56.117%0.17333%0.328CS..EExtended strand (participates in β ladder)trans-116.1149.6-178.9-54.9-91.2000110.2W17 V18 Q20 V74 W92W17-Y76 WeakPolarHBondContact CA-O 3.42Å; V18-Y76 PolarHBondContact N-O 3.16Å; V18-Y76 PolarHBondContact O-N 3.35Å; Q20-Y76 HydrophobicContact CB-CD2 4.44Å; Q20-Y76 HydrophobicContact CB-CE2 3.71Å; Q20-Y76 PolarHBondContact OE1-OH 2.93Å; V74-Y76 HydrophobicContact CB-CE2 3.85Å; V74-Y76 HydrophobicContact CG1-CD2 4.31Å; V74-Y76 HydrophobicContact CG1-CE1 3.84Å; V74-Y76 HydrophobicContact CG1-CE2 3.61Å; V74-Y76 WeakPolarHBondContact CG1-OH 3.46Å; Y76-W92 HydrophobicContact CG-CE3 4.16Å; Y76-W92 HydrophobicContact CG-CZ3 4.32Å
77C95.6Very high81.4Confident16 Ų1660.7 Ų60.711%0.10833%0.33CS..EExtended strand (participates in β ladder)trans-106.8146.9158.760.40000109C3 I15 S16 W17 G93C3-C77 HydrophobicContact CB-CB 3.44Å; C3-C77 VanDerWaalsContact CB-CB 3.44Å; C3-C77 WeakPolarHBondContact CB-SG 3.42Å; C3-C77 WeakPolarHBondContact SG-CB 3.39Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.39Å; I15-C77 HydrophobicContact CG2-CB 4.2Å; S16-C77 CarbonylContact O-C 3.56Å; S16-C77 VanDerWaalsContact O-CA 3.29Å; S16-C77 WeakPolarHBondContact O-CA 3.48Å; W17-C77 HydrophobicContact CD2-CB 4.39Å; W17-C77 HydrophobicContact CE3-CB 4.15Å; W17-C77 HydrophobicContact CH2-CB 4.29Å; W17-C77 HydrophobicContact CZ3-CB 4.1Å; C77-G93 PolarHBondContact O-N 2.87Å
78A93.6Very high79.8Confident3 Ų359.4 Ų59.43%0.02533%0.328CS..EExtended strand (participates in β ladder)trans-138.9146178.500000110.5I15 S16 M89 Y91 W92I15-A78 CarbonylContact C-O 3.48Å; I15-A78 WeakPolarHBondContact CA-O 3.45Å; S16-A78 PolarHBondContact N-O 2.77Å; S16-A78 PolarHBondContact O-N 2.81Å; A78-M89 HydrophobicContact CB-CB 4.01Å; A78-M89 HydrophobicContact CB-CG 4.02Å; A78-M89 HydrophobicContact CB-SD 3.49Å; A78-M89 WeakPolarHBondContact CB-SD 3.36Å; A78-Y91 CarbonylContact C-O 3.6Å; A78-Y91 WeakPolarHBondContact CA-O 3.41Å; A78-W92 HydrophobicContact CB-CD2 3.72Å; A78-W92 HydrophobicContact CB-CE3 4.01Å; A78-W92 HydrophobicContact CB-CG 4.12Å; A78-W92 HydrophobicContact CB-CH2 4.44Å; A78-W92 HydrophobicContact CB-CZ2 4.19Å; A78-W92 HydrophobicContact CB-CZ3 4.36Å
79R90.1Very high78.8Confident34 Ų3459 Ų5913%0.12832%0.323CS..EExtended strand (participates in β ladder)trans-91.5132.9179.9-172.3-166.877.3179.69.9110Y8 Y13 M89 D90 Y91Y8-R79 HydrophobicContact CE2-CG 4.16Å; Y13-R79 VanDerWaalsContact CD1-CD 3.47Å; Y13-R79 HydrophobicContact CD1-CG 3.58Å; Y13-R79 HydrophobicContact CE1-CG 4.4Å; Y13-R79 HydrophobicContact CG-CG 3.91Å; R79-M89 WeakPolarHBondContact O-CA 3.13Å; R79-D90 IonicContact CZ-OD2 2.83Å; R79-D90 IonicContact NH2-OD2 3.96Å; R79-D90 PolarHBondContact NH2-OD2 3.43Å; R79-D90 PolarHBondContact O-N 3.06Å; R79-Y91 PolarHBondContact N-O 3.43Å
80D81.8Confident77.8Confident13 Ų1359.4 Ų59.47%0.0732%0.319CS..EExtended strand (participates in β ladder)trans-119.4143.5170.6-162.8-9.8000110.6Y13 G14 E31 S84Y13-D80 CarbonylContact C-O 3.57Å; Y13-D80 WeakPolarHBondContact CA-O 3.43Å; Y13-D80 WeakPolarHBondContact CB-O 3.38Å; Y13-D80 WeakPolarHBondContact CD1-O 3.43Å; G14-D80 PolarHBondContact N-O 3.2Å; G14-D80 PolarHBondContact O-N 2.96Å; E31-D80 WeakPolarHBondContact OE1-CB 3.42Å; D80-S84 PolarHBondContact OD1-OG 3.32Å
81Y69.6Low77.6Confident117 Ų11760.3 Ų60.346%0.45932%0.318SS..EExtended strand (participates in β ladder)trans-92.8134.1-177.8177.5-100000111.9Y13 G83 S84Y13-Y81 HydrophobicContact CD1-CD2 4.09Å; Y13-Y81 AromaticContact CE1-CD2 3.48Å; Y13-Y81 HydrophobicContact CE1-CD2 3.48Å; Y13-Y81 VanDerWaalsContact CE1-CD2 3.48Å; Y13-Y81 HydrophobicContact CE1-CE2 4.38Å; Y13-Y81 HydrophobicContact CE1-CG 4.3Å; Y13-Y81 AromaticContact CZ-CD2 3.89Å; Y81-G83 PolarHBondContact O-N 2.83Å; Y81-S84 WeakPolarHBondContact CB-OG 3.46Å; Y81-S84 PolarHBondContact O-N 2.75Å; Y81-S84 PolarHBondContact O-OG 3.34Å
82Y62.2Low77.5Confident101 Ų10165 Ų6540%0.39634%0.335SS..THydrogen-bonded Turntrans-64.392.5173.9-109.8-78.8000110.2S12 Y33S12-Y82 WeakPolarHBondContact O-CD2 3.43Å; Y33-Y82 AromaticContact CD1-CD2 3.8Å; Y33-Y82 HydrophobicContact CD1-CD2 3.8Å; Y33-Y82 HydrophobicContact CD1-CE1 4.28Å; Y33-Y82 AromaticContact CD1-CE2 3.11Å; Y33-Y82 HydrophobicContact CD1-CE2 3.11Å; Y33-Y82 AromaticContact CD1-CZ 3.37Å; Y33-Y82 WeakPolarHBondContact CD1-OH 3.43Å; Y33-Y82 HydrophobicContact CE1-CD2 4.07Å; Y33-Y82 HydrophobicContact CE1-CE1 4.34Å; Y33-Y82 AromaticContact CE1-CE2 3.75Å; Y33-Y82 HydrophobicContact CE1-CE2 3.75Å; Y33-Y82 AromaticContact CE1-CZ 3.85Å; Y33-Y82 AromaticContact CG-CE2 3.93Å; Y33-Y82 HydrophobicContact CG-CE2 3.93Å; Y33-Y82 AromaticContact CG-CZ 3.9Å
83G55.2Low77.3Confident75 Ų7564.6 Ų64.677%0.77334%0.337SS*.THydrogen-bonded Turntrans123.1-3.717600000115.5Y81Y81-G83 PolarHBondContact O-N 2.83Å
84S55.1Low77.2Confident39 Ų3973.3 Ų73.327%0.27338%0.376SS..SBendtrans-77.7154.216539.10000110.4D80 Y81D80-S84 PolarHBondContact OD1-OG 3.32Å; Y81-S84 WeakPolarHBondContact CB-OG 3.46Å; Y81-S84 PolarHBondContact O-N 2.75Å; Y81-S84 PolarHBondContact O-OG 3.34Å
85T53.5Low77.1Confident103 Ų10372.7 Ų72.763%0.63238%0.379SS*.  trans-45.9139.916647.40000110.1Y87 A88T85-Y87 PolarHBondContact O-N 3.19Å; T85-A88 PolarHBondContact O-N 2.77Å
86P51.8Low77Confident95 Ų9575.8 Ų75.862%0.61740%0.398SS*.THydrogen-bonded Turntrans-66.324.6-166.924.4-33.7000116.6
87Y52.8Low77Confident206 Ų20677.6 Ų77.681%0.80842%0.417SS*.THydrogen-bonded Turntrans-137.31.9-171.8-55.2-64.4000114.5T85 M89T85-Y87 PolarHBondContact O-N 3.19Å; Y87-M89 PolarHBondContact O-N 3.34Å
88A59.9Low77Confident34 Ų3478.4 Ų78.428%0.28142%0.422SS..  trans-100.583.5-179.500000111.1T85 D90T85-A88 PolarHBondContact O-N 2.77Å; A88-D90 PolarHBondContact O-N 3.27Å; A88-D90 VanDerWaalsContact O-N 3.12Å
89M71.8Confident77.1Confident52 Ų5283.6 Ų83.626%0.25645%0.453SS..EExtended strand (participates in β ladder)trans-77.393.3167.6-69.2-176.2-168.800109.4S16 V18 A78 R79 Y87 Y91 W92S16-M89 VanDerWaalsContact CB-CE 3.48Å; V18-M89 HydrophobicContact CG2-CE 4.32Å; V18-M89 HydrophobicContact CG2-SD 4.28Å; A78-M89 HydrophobicContact CB-CB 4.01Å; A78-M89 HydrophobicContact CB-CG 4.02Å; A78-M89 HydrophobicContact CB-SD 3.49Å; A78-M89 WeakPolarHBondContact CB-SD 3.36Å; R79-M89 WeakPolarHBondContact O-CA 3.13Å; Y87-M89 PolarHBondContact O-N 3.34Å; M89-Y91 VanDerWaalsContact C-N 3.34Å; M89-Y91 PolarHBondContact O-N 3.05Å; M89-W92 HydrophobicContact CB-CZ2 3.97Å; M89-W92 HydrophobicContact CG-CZ2 4.28Å; M89-W92 PolarHBondContact O-NE1 2.91Å; M89-W92 HydrophobicContact SD-CH2 3.74Å; M89-W92 HydrophobicContact SD-CZ2 3.32Å; M89-W92 WeakPolarHBondContact SD-CZ2 3.41Å
90D72.8Confident77.3Confident83 Ų8383.5 Ų83.544%0.44446%0.456SS..EExtended strand (participates in β ladder)trans-65.2-34.1-172-64.9-31.4000113.7R79 A88R79-D90 IonicContact CZ-OD2 2.83Å; R79-D90 IonicContact NH2-OD2 3.96Å; R79-D90 PolarHBondContact NH2-OD2 3.43Å; R79-D90 PolarHBondContact O-N 3.06Å; A88-D90 PolarHBondContact O-N 3.27Å; A88-D90 VanDerWaalsContact O-N 3.12Å
91Y84.8Confident77.7Confident154 Ų15487.9 Ų87.960%0.60449%0.488SS*.EExtended strand (participates in β ladder)trans-140136.7-174.7-71.3-91.4000111.4A78 R79 M89A78-Y91 CarbonylContact C-O 3.6Å; A78-Y91 WeakPolarHBondContact CA-O 3.41Å; R79-Y91 PolarHBondContact N-O 3.43Å; M89-Y91 VanDerWaalsContact C-N 3.34Å; M89-Y91 PolarHBondContact O-N 3.05Å
92W91.3Very high78.3Confident105 Ų10590.8 Ų90.840%0.39853%0.526SS..EExtended strand (participates in β ladder)trans-118.3140.2-179.9-69.470.1000110.5V18 L26 Y76 A78 M89V18-W92 HydrophobicContact CB-CH2 4.05Å; V18-W92 HydrophobicContact CB-CZ3 3.79Å; V18-W92 HydrophobicContact CG1-CH2 4.02Å; V18-W92 HydrophobicContact CG1-CZ3 3.99Å; V18-W92 HydrophobicContact CG2-CH2 3.71Å; V18-W92 HydrophobicContact CG2-CZ3 3.86Å; L26-W92 HydrophobicContact CD1-CH2 3.9Å; L26-W92 HydrophobicContact CD1-CZ2 4.48Å; L26-W92 HydrophobicContact CD1-CZ3 4.42Å; Y76-W92 HydrophobicContact CG-CE3 4.16Å; Y76-W92 HydrophobicContact CG-CZ3 4.32Å; A78-W92 HydrophobicContact CB-CD2 3.72Å; A78-W92 HydrophobicContact CB-CE3 4.01Å; A78-W92 HydrophobicContact CB-CG 4.12Å; A78-W92 HydrophobicContact CB-CH2 4.44Å; A78-W92 HydrophobicContact CB-CZ2 4.19Å; A78-W92 HydrophobicContact CB-CZ3 4.36Å; M89-W92 HydrophobicContact CB-CZ2 3.97Å; M89-W92 HydrophobicContact CG-CZ2 4.28Å; M89-W92 PolarHBondContact O-NE1 2.91Å; M89-W92 HydrophobicContact SD-CH2 3.74Å; M89-W92 HydrophobicContact SD-CZ2 3.32Å; M89-W92 WeakPolarHBondContact SD-CZ2 3.41Å
93G92.4Very high79.1Confident29 Ų2990.3 Ų90.330%0.29953%0.532SS..  trans-67.4162164.400000110.9C77 G95C77-G93 PolarHBondContact O-N 2.87Å; G93-G95 PolarHBondContact O-N 2.61Å
94Q94.1Very high80.4Confident189 Ų18991.1 Ų91.188%0.88352%0.519SS*.  trans-63-13179.1-65.7-62.6-45.300114
95G95.3Very high81.8Confident30 Ų3094 Ų9431%0.30953%0.533SS..  trans81.4162.3-174.200000112.4Y75 G93Y75-G95 CarbonylContact O-C 3.53Å; Y75-G95 WeakPolarHBondContact O-CA 3.43Å; G93-G95 PolarHBondContact O-N 2.61Å
96T96.9Very high83.5Confident69 Ų6993.5 Ų93.542%0.42353%0.527SS..EExtended strand (participates in β ladder)trans-140.7136.2172.4-163.60000110.6L1 V74 Y75L1-T96 HydrophobicContact CD2-CG2 3.15Å; V74-T96 WeakPolarHBondContact CA-O 3.24Å; Y75-T96 PolarHBondContact N-O 2.66Å; Y75-T96 PolarHBondContact O-N 3.14Å
97S96.8Very high85.4Confident83 Ų8393.4 Ų93.458%0.5852%0.522SS*.EExtended strand (participates in β ladder)trans-79.6126.6179.4-174.60000109.7
98V96.1Very high87.6Confident32 Ų3285.9 Ų85.919%0.19450%0.503CS..EExtended strand (participates in β ladder)trans-113.5125.2168.3-1800000107.1L1 L67 S72 A73 Y75 V100L1-V98 HydrophobicContact CD1-CG2 4.46Å; L1-V98 HydrophobicContact CD2-CG2 4.01Å; L67-V98 HydrophobicContact CD1-CG1 4.46Å; S72-V98 CarbonylContact C-O 3.6Å; S72-V98 VanDerWaalsContact CA-O 3.27Å; S72-V98 WeakPolarHBondContact CA-O 3.4Å; A73-V98 PolarHBondContact N-O 3.32Å; A73-V98 PolarHBondContact O-N 2.99Å; Y75-V98 HydrophobicContact CD2-CB 3.85Å; Y75-V98 HydrophobicContact CD2-CG2 3.64Å; Y75-V98 HydrophobicContact CE2-CB 3.74Å; Y75-V98 HydrophobicContact CE2-CG1 4.48Å; Y75-V98 HydrophobicContact CE2-CG2 3.97Å; V98-V100 HydrophobicContact CG1-CG2 4.26Å
99T95.7Very high89.6Confident113 Ų11389.6 Ų89.669%0.69352%0.518SS*.  trans-118.7129.5177.8-54.60000108.7
100V94Very high90.9Very high31 Ų3192.5 Ų92.519%0.18854%0.539CS..  trans-122.5116.5-179.7-174.40000107L67 T68 S69 S72 V98L67-V100 HydrophobicContact CB-CG1 4.29Å; L67-V100 HydrophobicContact CB-CG2 3.99Å; L67-V100 HydrophobicContact CD1-CG2 4.04Å; T68-V100 WeakPolarHBondContact O-CB 2.95Å; S69-V100 WeakPolarHBondContact CA-O 3.44Å; S72-V100 PolarHBondContact OG-N 3.09Å; S72-V100 PolarHBondContact OG-O 2.85Å; V98-V100 HydrophobicContact CG1-CG2 4.26Å
101S90.7Very high92.5Very high105 Ų10593.3 Ų93.373%0.73455%0.546SS*.  trans-106.2148.4174.256.40000110.1
102S81.5Confident93.1Very high179 Ų17987.7 Ų87.7100%1.25254%0.541SS*.  trans-70.90171.457.40000112.5

Retrieved 102 of 102 residues in 23.6 ms (Link to these results)

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