X5J4I1_MOUSE Loading...

IgG1 heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4I1, 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
1L95.5Very high87.6Confident66 Ų6663.8 Ų63.835%0.34640%0.403SS..  0139.30-67161.2000108W17 Y61 M62 L64 Y75 T96L1-W17 HydrophobicContact CB-CH2 4.04Å; L1-W17 HydrophobicContact CB-CZ3 3.8Å; L1-Y61 CarbonylContact O-C 3.51Å; L1-Y61 VanDerWaalsContact O-CA 3.29Å; L1-Y61 WeakPolarHBondContact O-CA 3.24Å; L1-M62 HydrophobicContact CB-CB 4.36Å; L1-M62 HydrophobicContact CD1-CE 3.32Å; L1-M62 PolarHBondContact N-O 2.95Å; L1-M62 PolarHBondContact O-N 3.4Å; L1-L64 HydrophobicContact CD1-CD1 4.01Å; L1-Y75 HydrophobicContact CD1-CD1 3.95Å; L1-Y75 HydrophobicContact CD1-CD2 4.41Å; L1-Y75 HydrophobicContact CD1-CG 3.79Å; L1-T96 HydrophobicContact CD2-CG2 3.15Å
2S95.8Very high87.4Confident85 Ų8562.7 Ų62.759%0.59440%0.398SS*.EExtended strand (participates in β ladder)trans-125.7146177.655.70000110.4A60S2-A60 CarbonylContact C-O 3.55Å; S2-A60 WeakPolarHBondContact CA-O 3.38Å
3C94.1Very high87.1Confident9 Ų962.8 Ų62.86%0.06139%0.387CS..EExtended strand (participates in β ladder)trans-133.6109.9178.5-176.80000108W17 T59 A60 C77C3-W17 HydrophobicContact CB-CH2 3.64Å; C3-W17 HydrophobicContact CB-CZ2 3.78Å; C3-W17 HydrophobicContact CB-CZ3 4.48Å; C3-T59 CarbonylContact O-C 3.57Å; C3-T59 WeakPolarHBondContact O-CA 3.19Å; C3-T59 WeakPolarHBondContact O-CG2 3.42Å; C3-A60 HydrophobicContact CB-CB 4.5Å; C3-A60 PolarHBondContact N-O 3.19Å; C3-A60 PolarHBondContact O-N 2.77Å; C3-C77 HydrophobicContact CB-CB 3.51Å; C3-C77 WeakPolarHBondContact CB-SG 3.4Å; C3-C77 WeakPolarHBondContact SG-CB 2.87Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.04Å
4K92.9Very high87.2Confident154 Ų15458.4 Ų58.467%0.6736%0.36SS*.EExtended strand (participates in β ladder)trans-97.6124.4-178.9-175.7174.8-176.7-179.20109.7T59K4-T59 HydrophobicContact CB-CG2 4.43Å
5A88.2Confident87.6Confident10 Ų1054.5 Ų54.58%0.08334%0.336CS..  trans-68.7144.8174.100000111.9Y8 F10 S58A5-Y8 WeakPolarHBondContact CA-OH 3.31Å; A5-Y8 HydrophobicContact CB-CE1 3.82Å; A5-Y8 HydrophobicContact CB-CE2 3.8Å; A5-Y8 WeakPolarHBondContact CB-OH 3.41Å; A5-F10 HydrophobicContact CB-CB 4.02Å; A5-F10 HydrophobicContact CB-CD2 3.46Å; A5-F10 VanDerWaalsContact CB-CD2 3.46Å; A5-F10 HydrophobicContact CB-CE2 4.23Å; A5-F10 HydrophobicContact CB-CG 4.08Å; A5-S58 WeakPolarHBondContact CB-O 3.44Å; A5-S58 PolarHBondContact N-O 2.86Å
6S84.3Confident88Confident100 Ų10051.1 Ų51.170%0.69932%0.315SS*.  trans-146.8134.2172.862.20000111.1Y8S6-Y8 VanDerWaalsContact O-CD1 3.28Å; S6-Y8 WeakPolarHBondContact O-CD1 3.23Å
7G78.8Confident88.4Confident93 Ų9348.4 Ų48.496%0.95930%0.298SS*.SBendtrans90.43.2173.300000115.6
8Y74.1Confident88.8Confident47 Ų4746.2 Ų46.218%0.18428%0.284CS..SBendtrans-150.8171.1179.762.7-85.7000112.3A5 S6 F10 Y13 E79A5-Y8 WeakPolarHBondContact CA-OH 3.31Å; A5-Y8 HydrophobicContact CB-CE1 3.82Å; A5-Y8 HydrophobicContact CB-CE2 3.8Å; A5-Y8 WeakPolarHBondContact CB-OH 3.41Å; S6-Y8 VanDerWaalsContact O-CD1 3.28Å; S6-Y8 WeakPolarHBondContact O-CD1 3.23Å; Y8-F10 PolarHBondContact O-N 2.92Å; Y8-Y13 AromaticContact CD2-CD2 3.4Å; Y8-Y13 HydrophobicContact CD2-CD2 3.4Å; Y8-Y13 AromaticContact CD2-CE2 3.83Å; Y8-Y13 HydrophobicContact CD2-CE2 3.83Å; Y8-Y13 HydrophobicContact CD2-CG 4.14Å; Y8-Y13 AromaticContact CE2-CD2 3.92Å; Y8-Y13 HydrophobicContact CE2-CD2 3.92Å; Y8-Y13 HydrophobicContact CE2-CG 4.26Å; Y8-Y13 HydrophobicContact CG-CD2 4.22Å; Y8-Y13 HydrophobicContact CG-CE2 4.23Å; Y8-E79 HydrophobicContact CE1-CG 4.34Å; Y8-E79 WeakPolarHBondContact CE1-OE1 3.32Å; Y8-E79 WeakPolarHBondContact CE1-OE2 3.44Å; Y8-E79 VanDerWaalsContact OH-CG 3.28Å; Y8-E79 WeakPolarHBondContact OH-CG 3.39Å; Y8-E79 PolarHBondContact OH-OE1 2.92Å; Y8-E79 PolarHBondContact OH-OE2 2.77Å
9T84.6Confident89.1Confident87 Ų8743.7 Ų43.753%0.53427%0.269SS..  trans-76.1102.4174.2-57.80000109.6T11 S12T9-T11 WeakPolarHBondContact CG2-OG1 3.49Å; T9-T11 PolarHBondContact O-N 2.93Å; T9-S12 WeakPolarHBondContact CG2-OG 3.06Å; T9-S12 WeakPolarHBondContact O-CB 3.23Å; T9-S12 PolarHBondContact O-N 2.86Å
10F87.3Confident89.4Confident6 Ų645.4 Ų45.43%0.02627%0.273CS..G310 helixtrans-50.2-31.2-177.1178.7-121.7000115A5 Y8 S12 I15 P34 A53 T59 A60A5-F10 HydrophobicContact CB-CB 4.02Å; A5-F10 HydrophobicContact CB-CD2 3.46Å; A5-F10 VanDerWaalsContact CB-CD2 3.46Å; A5-F10 HydrophobicContact CB-CE2 4.23Å; A5-F10 HydrophobicContact CB-CG 4.08Å; Y8-F10 PolarHBondContact O-N 2.92Å; F10-S12 VanDerWaalsContact C-N 3.29Å; F10-S12 PolarHBondContact O-N 2.99Å; F10-I15 HydrophobicContact CD2-CD1 4.26Å; F10-I15 HydrophobicContact CD2-CG1 4.48Å; F10-I15 HydrophobicContact CE2-CD1 3.92Å; F10-I15 HydrophobicContact CE2-CG1 3.76Å; F10-I15 HydrophobicContact CZ-CG1 4.48Å; F10-P34 HydrophobicContact CD1-CB 3.87Å; F10-P34 HydrophobicContact CD1-CG 4.21Å; F10-P34 HydrophobicContact CD2-CG 4.23Å; F10-P34 HydrophobicContact CE1-CB 3.56Å; F10-P34 HydrophobicContact CE1-CG 3.8Å; F10-P34 HydrophobicContact CE2-CG 3.85Å; F10-P34 HydrophobicContact CG-CB 4.48Å; F10-P34 HydrophobicContact CG-CG 4.44Å; F10-P34 HydrophobicContact CZ-CB 3.92Å; F10-P34 HydrophobicContact CZ-CG 3.61Å; F10-P34 WeakPolarHBondContact O-CG 3.48Å; F10-A53 HydrophobicContact CE1-CB 4.1Å; F10-A53 HydrophobicContact CZ-CB 4.05Å; F10-T59 VanDerWaalsContact CZ-C 3.48Å; F10-A60 HydrophobicContact CE2-CB 4.27Å; F10-A60 HydrophobicContact CZ-CB 4.04Å
11T88.4Confident89.6Confident45 Ų4546.1 Ų46.128%0.27627%0.271SS..G310 helixtrans-81.7-3.9178.356.70000114.1T9 R35 K55T9-T11 WeakPolarHBondContact CG2-OG1 3.49Å; T9-T11 PolarHBondContact O-N 2.93Å; T11-R35 VanDerWaalsContact O-CB 3.31Å; T11-R35 WeakPolarHBondContact O-CB 3.08Å; T11-K55 HydrophobicContact CG2-CD 4.49Å; T11-K55 HydrophobicContact CG2-CG 4.24Å
12S84.8Confident89.1Confident50 Ų5050 Ų5035%0.3530%0.298SS..G310 helixtrans-98.910-180-590000113.1T9 F10 Y82T9-S12 WeakPolarHBondContact CG2-OG 3.06Å; T9-S12 WeakPolarHBondContact O-CB 3.23Å; T9-S12 PolarHBondContact O-N 2.86Å; F10-S12 VanDerWaalsContact C-N 3.29Å; F10-S12 PolarHBondContact O-N 2.99Å; S12-Y82 WeakPolarHBondContact O-CD2 3.44Å; S12-Y82 WeakPolarHBondContact O-CE2 3.33Å
13Y83.3Confident88.6Confident65 Ų6550.1 Ų50.126%0.25531%0.312SS..EExtended strand (participates in β ladder)trans-140.3148.2-178.5-67.3-95.4000110.3Y8 P34 E80Y8-Y13 AromaticContact CD2-CD2 3.4Å; Y8-Y13 HydrophobicContact CD2-CD2 3.4Å; Y8-Y13 AromaticContact CD2-CE2 3.83Å; Y8-Y13 HydrophobicContact CD2-CE2 3.83Å; Y8-Y13 HydrophobicContact CD2-CG 4.14Å; Y8-Y13 AromaticContact CE2-CD2 3.92Å; Y8-Y13 HydrophobicContact CE2-CD2 3.92Å; Y8-Y13 HydrophobicContact CE2-CG 4.26Å; Y8-Y13 HydrophobicContact CG-CD2 4.22Å; Y8-Y13 HydrophobicContact CG-CE2 4.23Å; Y13-P34 WeakPolarHBondContact O-CD 3.48Å; Y13-E80 WeakPolarHBondContact CA-O 3.46Å
14G89.1Confident88.3Confident0 Ų054.6 Ų54.60%033%0.333CS..EExtended strand (participates in β ladder)trans-77.2144.1162.700000110.6E31 Y33 E79 E80G14-E31 VanDerWaalsContact CA-OE1 3.32Å; G14-E31 WeakPolarHBondContact CA-OE1 2.97Å; G14-Y33 VanDerWaalsContact CA-CD1 3.48Å; G14-E79 WeakPolarHBondContact O-CA 3.3Å; G14-E80 PolarHBondContact N-O 3Å; G14-E80 PolarHBondContact O-N 2.93Å
15I92.5Very high88.1Confident1 Ų149.8 Ų49.81%0.00533%0.327CS..EExtended strand (participates in β ladder)trans-109.5108.8174.8-51.8-62.8000108.1F10 E31 I32 P34 A60 C77 N78 E79F10-I15 HydrophobicContact CD2-CD1 4.26Å; F10-I15 HydrophobicContact CD2-CG1 4.48Å; F10-I15 HydrophobicContact CE2-CD1 3.92Å; F10-I15 HydrophobicContact CE2-CG1 3.76Å; F10-I15 HydrophobicContact CZ-CG1 4.48Å; I15-E31 WeakPolarHBondContact O-CA 3.46Å; I15-I32 HydrophobicContact CB-CG2 4.07Å; I15-I32 PolarHBondContact N-O 3.28Å; I15-I32 PolarHBondContact O-N 2.9Å; I15-P34 HydrophobicContact CG1-CG 4.01Å; I15-A60 HydrophobicContact CB-CB 4.09Å; I15-A60 HydrophobicContact CG1-CB 4.1Å; I15-A60 HydrophobicContact CG2-CB 3.79Å; I15-C77 HydrophobicContact CG2-CB 4.3Å; I15-N78 WeakPolarHBondContact CA-O 3.2Å; I15-E79 HydrophobicContact CD1-CG 3.96Å
16T93.9Very high88.3Confident0 Ų054 Ų540%035%0.347CS..EExtended strand (participates in β ladder)trans-96.3139.9-179.4-86.10000110.2V18 E31 C77 N78 F89T16-V18 HydrophobicContact CG2-CG2 3.91Å; T16-E31 WeakPolarHBondContact OG1-CB 3.43Å; T16-E31 VanDerWaalsContact OG1-CG 3.27Å; T16-E31 WeakPolarHBondContact OG1-CG 3.46Å; T16-C77 CarbonylContact O-C 3.6Å; T16-C77 VanDerWaalsContact O-CA 3.24Å; T16-C77 WeakPolarHBondContact O-CA 3.23Å; T16-N78 WeakPolarHBondContact CA-OD1 3.46Å; T16-N78 WeakPolarHBondContact CB-OD1 3.27Å; T16-N78 WeakPolarHBondContact CG2-OD1 3.35Å; T16-N78 PolarHBondContact N-O 3.46Å; T16-N78 PolarHBondContact O-N 2.81Å; T16-N78 PolarHBondContact O-OD1 2.99Å; T16-F89 HydrophobicContact CG2-CE1 4.09Å
17W95.9Very high88.8Confident5 Ų550.5 Ų50.52%0.01932%0.32CS..EExtended strand (participates in β ladder)trans-112.9134.3179.7-68.687.2000110.5L1 C3 I29 G30 L51 A60 M62 F76 C77L1-W17 HydrophobicContact CB-CH2 4.04Å; L1-W17 HydrophobicContact CB-CZ3 3.8Å; C3-W17 HydrophobicContact CB-CH2 3.64Å; C3-W17 HydrophobicContact CB-CZ2 3.78Å; C3-W17 HydrophobicContact CB-CZ3 4.48Å; W17-I29 HydrophobicContact CB-CB 4.2Å; W17-I29 HydrophobicContact CB-CD1 4.42Å; W17-I29 WeakPolarHBondContact O-CB 3.33Å; W17-I29 PolarHBondContact O-N 3.06Å; W17-G30 PolarHBondContact N-O 2.8Å; W17-L51 HydrophobicContact CG-CD2 4.13Å; W17-A60 HydrophobicContact CZ2-CB 4.25Å; W17-M62 HydrophobicContact CB-CE 4.31Å; W17-M62 HydrophobicContact CB-SD 3.89Å; W17-M62 HydrophobicContact CD2-CB 3.78Å; W17-M62 HydrophobicContact CD2-CE 4.08Å; W17-M62 HydrophobicContact CD2-SD 4.09Å; W17-M62 HydrophobicContact CE3-CB 3.99Å; W17-M62 HydrophobicContact CE3-CE 3.59Å; W17-M62 HydrophobicContact CE3-SD 4.22Å; W17-M62 HydrophobicContact CG-CB 4.33Å; W17-M62 HydrophobicContact CG-CE 4.41Å; W17-M62 HydrophobicContact CG-SD 3.98Å; W17-M62 HydrophobicContact CH2-CB 4.14Å; W17-M62 HydrophobicContact CZ2-CB 3.96Å; W17-M62 HydrophobicContact CZ3-CB 4.17Å; W17-M62 HydrophobicContact CZ3-CE 4.24Å; W17-F76 WeakPolarHBondContact CA-O 3.43Å; W17-C77 HydrophobicContact CD2-CB 4.28Å; W17-C77 HydrophobicContact CE3-CB 4.07Å; W17-C77 HydrophobicContact CH2-CB 4.29Å; W17-C77 HydrophobicContact CZ2-CB 4.46Å; W17-C77 HydrophobicContact CZ3-CB 4.08Å
18V95.6Very high89.5Confident8 Ų850.6 Ų50.65%0.04829%0.291CS..EExtended strand (participates in β ladder)trans-136.8142.3-174.1-174.40000109.8T16 L26 E27 Y75 F76 W92T16-V18 HydrophobicContact CG2-CG2 3.91Å; V18-L26 HydrophobicContact CG1-CB 3.69Å; V18-L26 HydrophobicContact CG1-CD2 3.88Å; V18-L26 HydrophobicContact CG1-CG 4.23Å; V18-E27 WeakPolarHBondContact CA-O 3.32Å; V18-E27 WeakPolarHBondContact CG1-O 3.13Å; V18-Y75 CarbonylContact O-C 3.55Å; V18-Y75 WeakPolarHBondContact O-CA 3.44Å; V18-F76 PolarHBondContact N-O 2.82Å; V18-F76 PolarHBondContact O-N 3.21Å; V18-W92 HydrophobicContact CB-CH2 4.44Å; V18-W92 HydrophobicContact CB-CZ3 4.22Å; V18-W92 HydrophobicContact CG1-CH2 4.49Å; V18-W92 HydrophobicContact CG1-CZ3 4.49Å; V18-W92 HydrophobicContact CG2-CH2 4.06Å; V18-W92 HydrophobicContact CG2-CZ3 4.2Å
19K94.8Very high90.6Very high0 Ų048.3 Ų48.30%028%0.282CS..EExtended strand (participates in β ladder)trans-111.4140.1173.7-179.3-173.9177.1-166.90110.1E27 I29 F45 E70 D71 A73 V74 Y75K19-E27 PolarHBondContact N-O 2.83Å; K19-E27 PolarHBondContact O-N 2.79Å; K19-I29 HydrophobicContact CB-CD1 3.95Å; K19-I29 HydrophobicContact CB-CG1 4.28Å; K19-F45 HydrophobicContact CD-CE1 4.37Å; K19-F45 HydrophobicContact CD-CZ 4.3Å; K19-E70 PolarHBondContact NZ-O 2.88Å; K19-D71 WeakPolarHBondContact CE-O 3.37Å; K19-D71 VanDerWaalsContact NZ-CA 3.35Å; K19-D71 IonicContact NZ-OD1 3.31Å; K19-A73 HydrophobicContact CD-CB 3.89Å; K19-A73 HydrophobicContact CG-CB 3.37Å; K19-V74 CarbonylContact C-O 3.6Å; K19-Y75 HydrophobicContact CB-CD1 4.1Å; K19-Y75 HydrophobicContact CB-CE1 3.94Å; K19-Y75 HydrophobicContact CD-CE1 3.98Å; K19-Y75 HydrophobicContact CG-CD1 4.28Å; K19-Y75 HydrophobicContact CG-CE1 3.86Å; K19-Y75 HydrophobicContact CG-CE2 4.32Å
20Q95.1Very high91.1Very high77 Ų7744.2 Ų44.236%0.3626%0.257SS..EExtended strand (participates in β ladder)trans-124.3118.8170.7-165.4179.924.400110.4L26 A73 V74 F76Q20-L26 HydrophobicContact CB-CD2 3.82Å; Q20-L26 HydrophobicContact CG-CD2 3.96Å; Q20-A73 VanDerWaalsContact O-CB 3.24Å; Q20-A73 WeakPolarHBondContact O-CB 3.26Å; Q20-V74 PolarHBondContact N-O 3.45Å; Q20-V74 PolarHBondContact O-N 2.98Å; Q20-F76 HydrophobicContact CB-CD2 4.43Å; Q20-F76 HydrophobicContact CB-CE2 3.77Å
21R92.4Very high91.5Very high61 Ų6144.5 Ų44.523%0.2326%0.259CS..  trans-88.3148.5169.1-58.8-175.1-138.5-162.21.2109.9G23 Q24 E27 E70 A73R21-G23 PolarHBondContact O-N 2.98Å; R21-Q24 HydrophobicContact CB-CB 4.05Å; R21-Q24 HydrophobicContact CB-CG 4.1Å; R21-Q24 PolarHBondContact O-N 2.88Å; R21-E27 IonicContact CZ-OE1 3.2Å; R21-E27 IonicContact NE-OE1 3.7Å; R21-E27 PolarHBondContact NE-OE1 3.26Å; R21-E27 IonicContact NH2-OE1 2.82Å; R21-E27 PolarHBondContact NH2-OE1 2.93Å; R21-E27 IonicContact NH2-OE2 2.58Å; R21-E70 PolarHBondContact NH1-O 2.91Å; R21-A73 HydrophobicContact CG-CB 4.19Å
22T84.5Confident91.8Very high146 Ų14642.6 Ų42.690%0.89625%0.247SC*.THydrogen-bonded Turntrans-55.3123175.7-49.40000110.3Q24T22-Q24 VanDerWaalsContact C-N 3.27Å; T22-Q24 PolarHBondContact O-N 2.99Å
23G86.1Confident92.2Very high88 Ų8842.6 Ų42.691%0.90724%0.239SC*.THydrogen-bonded Turntrans75.76.6-178.800000115.4R21R21-G23 PolarHBondContact O-N 2.98Å
24Q88.3Confident92.7Very high104 Ų10439.7 Ų39.749%0.48623%0.228SC..SBendtrans-117.6163.7174.1-56.6-1743.700111.2R21 T22R21-Q24 HydrophobicContact CB-CB 4.05Å; R21-Q24 HydrophobicContact CB-CG 4.1Å; R21-Q24 PolarHBondContact O-N 2.88Å; T22-Q24 VanDerWaalsContact C-N 3.27Å; T22-Q24 PolarHBondContact O-N 2.99Å
25G89Confident92.9Very high53 Ų5348.2 Ų48.255%0.54626%0.26SS..  trans-69.8177.3174.300000113.2
26L92.1Very high92.9Very high97 Ų9751.3 Ų51.351%0.50828%0.283SS..EExtended strand (participates in β ladder)trans-70.5128.3171.7-66.1177.6000110.3V18 Q20 W92V18-L26 HydrophobicContact CG1-CB 3.69Å; V18-L26 HydrophobicContact CG1-CD2 3.88Å; V18-L26 HydrophobicContact CG1-CG 4.23Å; Q20-L26 HydrophobicContact CB-CD2 3.82Å; Q20-L26 HydrophobicContact CG-CD2 3.96Å; L26-W92 HydrophobicContact CD1-CH2 3.82Å; L26-W92 HydrophobicContact CD1-CZ3 4.36Å
27E94.1Very high92.9Very high27 Ų2753.4 Ų53.413%0.12630%0.304CS..EExtended strand (participates in β ladder)trans-107.3112.9173.8-63.8-168.5-103.200109.3V18 K19 R21 I29 K44V18-E27 WeakPolarHBondContact CA-O 3.32Å; V18-E27 WeakPolarHBondContact CG1-O 3.13Å; K19-E27 PolarHBondContact N-O 2.83Å; K19-E27 PolarHBondContact O-N 2.79Å; R21-E27 IonicContact CZ-OE1 3.2Å; R21-E27 IonicContact NE-OE1 3.7Å; R21-E27 PolarHBondContact NE-OE1 3.26Å; R21-E27 IonicContact NH2-OE1 2.82Å; R21-E27 PolarHBondContact NH2-OE1 2.93Å; R21-E27 IonicContact NH2-OE2 2.58Å; E27-I29 PolarHBondContact O-N 3.14Å; E27-K44 IonicContact OE2-NZ 2.72Å
28W94.5Very high92.8Very high95 Ų9557.1 Ų57.136%0.3632%0.324SS..EExtended strand (participates in β ladder)trans-66.8129.2173.4179.979000110.8G30 E31 Y41 N42W28-G30 VanDerWaalsContact CZ2-CA 3.4Å; W28-E31 HydrophobicContact CZ2-CB 4.16Å; W28-Y41 VanDerWaalsContact CZ3-C 3.41Å; W28-N42 HydrophobicContact CE3-CB 3.6Å; W28-N42 HydrophobicContact CZ3-CB 3.77Å; W28-N42 VanDerWaalsContact O-CB 3.26Å; W28-N42 WeakPolarHBondContact O-CB 3.34Å; W28-N42 PolarHBondContact O-ND2 2.96Å
29I96.3Very high92.9Very high0 Ų059.3 Ų59.30%034%0.338CS..EExtended strand (participates in β ladder)trans-94.9-48.4-180-66.2165.2000110.6W17 K19 E27 N42 F45 A49 M62 Y75W17-I29 HydrophobicContact CB-CB 4.2Å; W17-I29 HydrophobicContact CB-CD1 4.42Å; W17-I29 WeakPolarHBondContact O-CB 3.33Å; W17-I29 PolarHBondContact O-N 3.06Å; K19-I29 HydrophobicContact CB-CD1 3.95Å; K19-I29 HydrophobicContact CB-CG1 4.28Å; E27-I29 PolarHBondContact O-N 3.14Å; I29-N42 WeakPolarHBondContact O-CB 3.22Å; I29-N42 PolarHBondContact O-N 2.84Å; I29-F45 HydrophobicContact CB-CD2 4.32Å; I29-F45 HydrophobicContact CB-CG 4.25Å; I29-F45 HydrophobicContact CG1-CD1 4.03Å; I29-F45 HydrophobicContact CG1-CD2 4.14Å; I29-F45 HydrophobicContact CG1-CE1 3.92Å; I29-F45 HydrophobicContact CG1-CE2 4.02Å; I29-F45 HydrophobicContact CG1-CG 4.13Å; I29-F45 HydrophobicContact CG1-CZ 3.9Å; I29-F45 HydrophobicContact CG2-CB 3.83Å; I29-F45 HydrophobicContact CG2-CD1 4.13Å; I29-F45 HydrophobicContact CG2-CD2 4.39Å; I29-F45 HydrophobicContact CG2-CG 3.87Å; I29-A49 HydrophobicContact CG2-CB 3.83Å; I29-M62 HydrophobicContact CB-SD 4.45Å; I29-M62 HydrophobicContact CD1-CE 3.67Å; I29-M62 HydrophobicContact CD1-SD 3.8Å; I29-M62 HydrophobicContact CG2-SD 3.77Å; I29-Y75 HydrophobicContact CD1-CD1 3.7Å; I29-Y75 HydrophobicContact CD1-CE1 3.75Å
30G95.6Very high92.9Very high0 Ų065 Ų650%036%0.36CS..EExtended strand (participates in β ladder)trans168.7173.4-170.800000112W17 W28 Y40W17-G30 PolarHBondContact N-O 2.8Å; W28-G30 VanDerWaalsContact CZ2-CA 3.4Å; G30-Y40 CarbonylContact C-O 3.55Å; G30-Y40 WeakPolarHBondContact CA-O 3.16Å
31E95Very high92.9Very high13 Ų1364 Ų646%0.06135%0.353CS..EExtended strand (participates in β ladder)trans-135.5145.7179.8-174.6179.6-160.800110G14 I15 T16 W28 Y33 T39 Y40G14-E31 VanDerWaalsContact CA-OE1 3.32Å; G14-E31 WeakPolarHBondContact CA-OE1 2.97Å; I15-E31 WeakPolarHBondContact O-CA 3.46Å; T16-E31 WeakPolarHBondContact OG1-CB 3.43Å; T16-E31 VanDerWaalsContact OG1-CG 3.27Å; T16-E31 WeakPolarHBondContact OG1-CG 3.46Å; W28-E31 HydrophobicContact CZ2-CB 4.16Å; E31-Y33 VanDerWaalsContact CD-CZ 3.43Å; E31-Y33 HydrophobicContact CG-CE1 4.47Å; E31-Y33 WeakPolarHBondContact OE1-CE1 3.46Å; E31-Y33 PolarHBondContact OE1-OH 2.72Å; E31-Y33 PolarHBondContact OE2-OH 3.14Å; E31-T39 CarbonylContact O-C 3.52Å; E31-T39 VanDerWaalsContact O-CA 3.27Å; E31-T39 WeakPolarHBondContact O-CA 2.9Å; E31-Y40 PolarHBondContact N-O 2.94Å; E31-Y40 PolarHBondContact O-N 3.12Å
32I95.1Very high93.1Very high5 Ų563.2 Ų63.23%0.02635%0.353CS..EExtended strand (participates in β ladder)trans-123.7134.3167.5-176.8166.7000110.7I15 P34 N38 T39 L51 T52 A53 A60I15-I32 HydrophobicContact CB-CG2 4.07Å; I15-I32 PolarHBondContact N-O 3.28Å; I15-I32 PolarHBondContact O-N 2.9Å; I32-P34 WeakPolarHBondContact O-CD 3.48Å; I32-N38 WeakPolarHBondContact CA-O 2.99Å; I32-T39 HydrophobicContact CB-CG2 4.1Å; I32-T39 HydrophobicContact CD1-CG2 3.93Å; I32-T39 HydrophobicContact CG1-CG2 3.88Å; I32-L51 HydrophobicContact CB-CB 4.06Å; I32-L51 HydrophobicContact CB-CD1 4.46Å; I32-L51 HydrophobicContact CD1-CB 4.43Å; I32-L51 HydrophobicContact CG2-CB 4.37Å; I32-T52 VanDerWaalsContact CD1-C 3.4Å; I32-A53 HydrophobicContact CD1-CB 3.82Å; I32-A53 HydrophobicContact CG1-CB 4.47Å; I32-A60 HydrophobicContact CG2-CB 4.33Å
33Y93.6Very high93.5Very high50 Ų5062.5 Ų62.520%0.19634%0.34CS..  trans-96.1104.8171.7-68.8-61.9000110.1G14 E31 R35 S36 G37 N38 Y40 Y82G14-Y33 VanDerWaalsContact CA-CD1 3.48Å; E31-Y33 VanDerWaalsContact CD-CZ 3.43Å; E31-Y33 HydrophobicContact CG-CE1 4.47Å; E31-Y33 WeakPolarHBondContact OE1-CE1 3.46Å; E31-Y33 PolarHBondContact OE1-OH 2.72Å; E31-Y33 PolarHBondContact OE2-OH 3.14Å; Y33-R35 PolarHBondContact O-N 3.24Å; Y33-R35 VanDerWaalsContact O-N 3.16Å; Y33-S36 WeakPolarHBondContact CB-OG 3.46Å; Y33-S36 PolarHBondContact O-N 3.25Å; Y33-G37 WeakPolarHBondContact O-CA 3.11Å; Y33-G37 PolarHBondContact O-N 2.91Å; Y33-N38 HydrophobicContact CD2-CB 4.2Å; Y33-N38 PolarHBondContact N-O 3.32Å; Y33-Y40 HydrophobicContact CD2-CD2 4.02Å; Y33-Y40 AromaticContact CD2-CE2 3.67Å; Y33-Y40 HydrophobicContact CD2-CE2 3.67Å; Y33-Y40 AromaticContact CE2-CD2 3.65Å; Y33-Y40 HydrophobicContact CE2-CD2 3.65Å; Y33-Y40 AromaticContact CE2-CE2 3.39Å; Y33-Y40 HydrophobicContact CE2-CE2 3.39Å; Y33-Y82 VanDerWaalsContact CB-OH 3.29Å; Y33-Y82 WeakPolarHBondContact CB-OH 3.45Å; Y33-Y82 AromaticContact CD1-CE1 3.34Å; Y33-Y82 HydrophobicContact CD1-CE1 3.34Å; Y33-Y82 AromaticContact CD1-CZ 3.41Å; Y33-Y82 VanDerWaalsContact CD1-CZ 3.41Å; Y33-Y82 WeakPolarHBondContact CD1-OH 2.91Å; Y33-Y82 HydrophobicContact CE1-CD1 4.3Å; Y33-Y82 AromaticContact CE1-CE1 3.4Å; Y33-Y82 HydrophobicContact CE1-CE1 3.4Å; Y33-Y82 AromaticContact CE1-CZ 3.95Å; Y33-Y82 HydrophobicContact CG-CE1 4.25Å
34P93.6Very high93.8Very high3 Ų365.4 Ų65.42%0.01933%0.328CS..THydrogen-bonded Turntrans-61.6-30.7-172.5-24.537000113.1F10 Y13 I15 I32 A53 K55F10-P34 HydrophobicContact CD1-CB 3.87Å; F10-P34 HydrophobicContact CD1-CG 4.21Å; F10-P34 HydrophobicContact CD2-CG 4.23Å; F10-P34 HydrophobicContact CE1-CB 3.56Å; F10-P34 HydrophobicContact CE1-CG 3.8Å; F10-P34 HydrophobicContact CE2-CG 3.85Å; F10-P34 HydrophobicContact CG-CB 4.48Å; F10-P34 HydrophobicContact CG-CG 4.44Å; F10-P34 HydrophobicContact CZ-CB 3.92Å; F10-P34 HydrophobicContact CZ-CG 3.61Å; F10-P34 WeakPolarHBondContact O-CG 3.48Å; Y13-P34 WeakPolarHBondContact O-CD 3.48Å; I15-P34 HydrophobicContact CG1-CG 4.01Å; I32-P34 WeakPolarHBondContact O-CD 3.48Å; P34-A53 HydrophobicContact CB-CB 4.04Å; P34-A53 HydrophobicContact CG-CB 4.31Å; P34-K55 WeakPolarHBondContact O-CE 2.99Å; P34-K55 PolarHBondContact O-NZ 2.58Å
35R92.1Very high94.1Very high179 Ų17960.9 Ų60.968%0.67531%0.306SS*.THydrogen-bonded Turntrans-60.8-56.4178.5-175.7172.3178.8179-0.8112.5T11 Y33 K55T11-R35 VanDerWaalsContact O-CB 3.31Å; T11-R35 WeakPolarHBondContact O-CB 3.08Å; Y33-R35 PolarHBondContact O-N 3.24Å; Y33-R35 VanDerWaalsContact O-N 3.16Å; R35-K55 PolarHBondContact O-NZ 3.29Å
36S93.4Very high94.3Very high67 Ų6764.1 Ų64.147%0.46931%0.306SS..THydrogen-bonded Turntrans-87.6-25.2-175.855.20000113.2Y33 N38Y33-S36 WeakPolarHBondContact CB-OG 3.46Å; Y33-S36 PolarHBondContact O-N 3.25Å; S36-N38 WeakPolarHBondContact OG-CB 3.24Å; S36-N38 PolarHBondContact OG-N 2.78Å
37G93.2Very high94.3Very high44 Ų4463.2 Ų63.245%0.45432%0.32SS..  trans78.16.8-168.700000113.4Y33Y33-G37 WeakPolarHBondContact O-CA 3.11Å; Y33-G37 PolarHBondContact O-N 2.91Å
38N94.9Very high94.3Very high83 Ų8364.2 Ų64.244%0.44432%0.324SS..  trans-67138.9177.7-69.1-7.4000110.2I32 Y33 S36 Y40I32-N38 WeakPolarHBondContact CA-O 2.99Å; Y33-N38 HydrophobicContact CD2-CB 4.2Å; Y33-N38 PolarHBondContact N-O 3.32Å; S36-N38 WeakPolarHBondContact OG-CB 3.24Å; S36-N38 PolarHBondContact OG-N 2.78Å; N38-Y40 HydrophobicContact CB-CE2 4.04Å
39T96.3Very high94.4Very high53 Ų5359.9 Ų59.933%0.32531%0.308SS..EExtended strand (participates in β ladder)trans-126.2137.3178.7570000110.8E31 I32 Y41 L51E31-T39 CarbonylContact O-C 3.52Å; E31-T39 VanDerWaalsContact O-CA 3.27Å; E31-T39 WeakPolarHBondContact O-CA 2.9Å; I32-T39 HydrophobicContact CB-CG2 4.1Å; I32-T39 HydrophobicContact CD1-CG2 3.93Å; I32-T39 HydrophobicContact CG1-CG2 3.88Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.48Å; T39-L51 HydrophobicContact CG2-CB 4.07Å
40Y95.4Very high94.5Very high121 Ų12162.4 Ų62.448%0.47532%0.324SS..EExtended strand (participates in β ladder)trans-120.7143.7174.6-61.9-93.3000108.7G30 E31 Y33 N38G30-Y40 CarbonylContact C-O 3.55Å; G30-Y40 WeakPolarHBondContact CA-O 3.16Å; E31-Y40 PolarHBondContact N-O 2.94Å; E31-Y40 PolarHBondContact O-N 3.12Å; Y33-Y40 HydrophobicContact CD2-CD2 4.02Å; Y33-Y40 AromaticContact CD2-CE2 3.67Å; Y33-Y40 HydrophobicContact CD2-CE2 3.67Å; Y33-Y40 AromaticContact CE2-CD2 3.65Å; Y33-Y40 HydrophobicContact CE2-CD2 3.65Å; Y33-Y40 AromaticContact CE2-CE2 3.39Å; Y33-Y40 HydrophobicContact CE2-CE2 3.39Å; N38-Y40 HydrophobicContact CB-CE2 4.04Å
41Y96.3Very high94.6Very high56 Ų5662.8 Ų62.822%0.2233%0.325CS..EExtended strand (participates in β ladder)trans-132.9147.2-175.2-64.6-89000110.5W28 T39 A49 L51W28-Y41 VanDerWaalsContact CZ3-C 3.41Å; T39-Y41 WeakPolarHBondContact OG1-CE2 3.48Å; Y41-A49 HydrophobicContact CE1-CB 4.34Å; Y41-A49 VanDerWaalsContact CE1-O 3.3Å; Y41-A49 WeakPolarHBondContact CE1-O 3.27Å; Y41-L51 HydrophobicContact CE1-CD1 4.06Å; Y41-L51 HydrophobicContact CE1-CG 3.71Å; Y41-L51 PolarHBondContact OH-N 2.88Å
42N95.1Very high94.7Very high43 Ų4365.6 Ų65.623%0.2334%0.343CS..  trans-70.4135158.2-175.5-33.4000108.4W28 I29 K44 F45 K46W28-N42 HydrophobicContact CE3-CB 3.6Å; W28-N42 HydrophobicContact CZ3-CB 3.77Å; W28-N42 VanDerWaalsContact O-CB 3.26Å; W28-N42 WeakPolarHBondContact O-CB 3.34Å; W28-N42 PolarHBondContact O-ND2 2.96Å; I29-N42 WeakPolarHBondContact O-CB 3.22Å; I29-N42 PolarHBondContact O-N 2.84Å; N42-K44 PolarHBondContact O-N 2.83Å; N42-K44 PolarHBondContact OD1-N 2.64Å; N42-F45 HydrophobicContact CB-CD2 3.97Å; N42-F45 PolarHBondContact O-N 3.04Å; N42-K46 PolarHBondContact O-N 2.81Å; N42-K46 VanDerWaalsContact O-N 3.13Å
43E94.5Very high94.8Very high131 Ų13167 Ų6761%0.61236%0.356SS*.THydrogen-bonded Turntrans-55.1-29.9-179.1-68.6-61.614300112.8F45 K46E43-F45 PolarHBondContact O-N 3.04Å; E43-K46 PolarHBondContact O-N 2.02Å; E43-K46 IonicContact OE1-NZ 2.77Å; E43-K46 PolarHBondContact OE1-NZ 2.91Å; E43-K46 WeakPolarHBondContact OE2-CD 3.29Å; E43-K46 IonicContact OE2-NZ 3.62Å; E43-K46 PolarHBondContact OE2-NZ 3.47Å
44K92Very high94.9Very high149 Ų14967.4 Ų67.465%0.64836%0.361SS*.THydrogen-bonded Turntrans-62.5-28174.5-70.9-179.6174178.50114.3E27 N42E27-K44 IonicContact OE2-NZ 2.72Å; N42-K44 PolarHBondContact O-N 2.83Å; N42-K44 PolarHBondContact OD1-N 2.64Å
45F93.9Very high94.9Very high9 Ų973 Ų734%0.03939%0.385CS..THydrogen-bonded Turntrans-109.6-5.3-174.2-65.2-85.3000112.8K19 I29 N42 E43 G47 K48 A49K19-F45 HydrophobicContact CD-CE1 4.37Å; K19-F45 HydrophobicContact CD-CZ 4.3Å; I29-F45 HydrophobicContact CB-CD2 4.32Å; I29-F45 HydrophobicContact CB-CG 4.25Å; I29-F45 HydrophobicContact CG1-CD1 4.03Å; I29-F45 HydrophobicContact CG1-CD2 4.14Å; I29-F45 HydrophobicContact CG1-CE1 3.92Å; I29-F45 HydrophobicContact CG1-CE2 4.02Å; I29-F45 HydrophobicContact CG1-CG 4.13Å; I29-F45 HydrophobicContact CG1-CZ 3.9Å; I29-F45 HydrophobicContact CG2-CB 3.83Å; I29-F45 HydrophobicContact CG2-CD1 4.13Å; I29-F45 HydrophobicContact CG2-CD2 4.39Å; I29-F45 HydrophobicContact CG2-CG 3.87Å; N42-F45 HydrophobicContact CB-CD2 3.97Å; N42-F45 PolarHBondContact O-N 3.04Å; E43-F45 PolarHBondContact O-N 3.04Å; F45-G47 PolarHBondContact O-N 3.42Å; F45-K48 WeakPolarHBondContact O-CB 3.18Å; F45-K48 PolarHBondContact O-N 2.93Å; F45-A49 HydrophobicContact CB-CB 4.36Å; F45-A49 PolarHBondContact O-N 2.93Å
46K92.6Very high94.9Very high122 Ų12269.6 Ų69.653%0.5339%0.389SS..BIsolated β-bridgetrans-60.9124.9175.4-162.3174.8-170.4172.80109.9N42 E43 K48N42-K46 PolarHBondContact O-N 2.81Å; N42-K46 VanDerWaalsContact O-N 3.13Å; E43-K46 PolarHBondContact O-N 2.02Å; E43-K46 IonicContact OE1-NZ 2.77Å; E43-K46 PolarHBondContact OE1-NZ 2.91Å; E43-K46 WeakPolarHBondContact OE2-CD 3.29Å; E43-K46 IonicContact OE2-NZ 3.62Å; E43-K46 PolarHBondContact OE2-NZ 3.47Å; K46-K48 PolarHBondContact O-N 3.14Å
47G91.9Very high95Very high78 Ų7868.1 Ų68.180%0.80438%0.379SS*.THydrogen-bonded Turntrans81.7-10.6-174.400000115F45F45-G47 PolarHBondContact O-N 3.42Å
48K94.9Very high95Very high48 Ų4868 Ų6821%0.20937%0.371CS..THydrogen-bonded Turntrans-99.7-40.2173.6-162.6175-168.3169.30112.3F45 K46 L64 R65 D71F45-K48 WeakPolarHBondContact O-CB 3.18Å; F45-K48 PolarHBondContact O-N 2.93Å; K46-K48 PolarHBondContact O-N 3.14Å; K48-L64 WeakPolarHBondContact O-CA 3.42Å; K48-R65 VanDerWaalsContact CG-O 3.23Å; K48-R65 WeakPolarHBondContact CG-O 3.49Å; K48-R65 PolarHBondContact O-N 2.79Å; K48-D71 WeakPolarHBondContact CE-OD1 3.29Å; K48-D71 WeakPolarHBondContact CE-OD2 3.01Å; K48-D71 IonicContact NZ-OD1 2.93Å; K48-D71 PolarHBondContact NZ-OD1 2.87Å; K48-D71 IonicContact NZ-OD2 3Å; K48-D71 PolarHBondContact NZ-OD2 2.84Å
49A97Very high95.1Very high4 Ų464.5 Ų64.53%0.03335%0.353CS..EExtended strand (participates in β ladder)trans-102.5139.8176.100000110.9I29 Y41 F45 M62 E63 L64I29-A49 HydrophobicContact CG2-CB 3.83Å; Y41-A49 HydrophobicContact CE1-CB 4.34Å; Y41-A49 VanDerWaalsContact CE1-O 3.3Å; Y41-A49 WeakPolarHBondContact CE1-O 3.27Å; F45-A49 HydrophobicContact CB-CB 4.36Å; F45-A49 PolarHBondContact O-N 2.93Å; A49-M62 HydrophobicContact CB-CG 4.42Å; A49-M62 HydrophobicContact CB-SD 4.34Å; A49-E63 CarbonylContact C-O 3.6Å; A49-E63 VanDerWaalsContact CA-O 3.31Å; A49-E63 WeakPolarHBondContact CA-O 3.28Å; A49-L64 HydrophobicContact CB-CD2 3.86Å
50T97.9Very high95Very high53 Ų5362 Ų6233%0.32534%0.337SS..EExtended strand (participates in β ladder)trans-121.9121.5167.5-56.70000108.2T52 M62 E63T50-T52 HydrophobicContact CG2-CG2 4.3Å; T50-M62 WeakPolarHBondContact O-CA 3.38Å; T50-E63 PolarHBondContact N-O 2.82Å; T50-E63 PolarHBondContact O-N 2.9Å
51L97.8Very high95.2Very high8 Ų860.3 Ų60.34%0.04233%0.331CS..EExtended strand (participates in β ladder)trans-100.1132.9178.2-52.2-177.4000110.5W17 I32 T39 Y41 Y61 M62W17-L51 HydrophobicContact CG-CD2 4.13Å; I32-L51 HydrophobicContact CB-CB 4.06Å; I32-L51 HydrophobicContact CB-CD1 4.46Å; I32-L51 HydrophobicContact CD1-CB 4.43Å; I32-L51 HydrophobicContact CG2-CB 4.37Å; T39-L51 HydrophobicContact CG2-CB 4.07Å; Y41-L51 HydrophobicContact CE1-CD1 4.06Å; Y41-L51 HydrophobicContact CE1-CG 3.71Å; Y41-L51 PolarHBondContact OH-N 2.88Å; L51-Y61 WeakPolarHBondContact CA-O 2.99Å; L51-M62 HydrophobicContact CD2-CB 3.69Å; L51-M62 HydrophobicContact CD2-CG 3.61Å; L51-M62 HydrophobicContact CD2-SD 3.89Å
52T97.8Very high95.2Very high71 Ų7157.8 Ų57.844%0.43632%0.321SS..EExtended strand (participates in β ladder)trans-139.3163.3175.264.90000110.9I32 T50 A60 Y61I32-T52 VanDerWaalsContact CD1-C 3.4Å; T50-T52 HydrophobicContact CG2-CG2 4.3Å; T52-A60 CarbonylContact O-C 3.57Å; T52-A60 WeakPolarHBondContact O-CA 3.01Å; T52-Y61 PolarHBondContact N-O 2.55Å; T52-Y61 PolarHBondContact O-N 2.82Å
53A96.8Very high95.3Very high36 Ų3660 Ų6030%0.29833%0.33SS..EExtended strand (participates in β ladder)trans-141.9135.9178.400000110.9F10 I32 P34F10-A53 HydrophobicContact CE1-CB 4.1Å; F10-A53 HydrophobicContact CZ-CB 4.05Å; I32-A53 HydrophobicContact CD1-CB 3.82Å; I32-A53 HydrophobicContact CG1-CB 4.47Å; P34-A53 HydrophobicContact CB-CB 4.04Å; P34-A53 HydrophobicContact CG-CB 4.31Å
54D95.8Very high95.4Very high57 Ų5755.1 Ų55.131%0.30531%0.308SS..EExtended strand (participates in β ladder)trans-106.8110.4170.3175.611.3000109.5S56 S57 S58 T59 Y61D54-S56 VanDerWaalsContact C-N 3.29Å; D54-S56 VanDerWaalsContact CG-OG 3.3Å; D54-S56 PolarHBondContact O-N 3.48Å; D54-S56 WeakPolarHBondContact OD1-CB 3.36Å; D54-S56 PolarHBondContact OD1-N 2.9Å; D54-S56 PolarHBondContact OD1-OG 2.94Å; D54-S56 PolarHBondContact OD2-OG 2.81Å; D54-S57 WeakPolarHBondContact CB-OG 3.41Å; D54-S57 VanDerWaalsContact OD2-CB 3.31Å; D54-S57 WeakPolarHBondContact OD2-CB 3.49Å; D54-S57 PolarHBondContact OD2-OG 3.13Å; D54-S58 WeakPolarHBondContact O-CA 3.49Å; D54-S58 PolarHBondContact O-N 3.49Å; D54-T59 PolarHBondContact N-O 3.29Å; D54-T59 PolarHBondContact O-N 2.88Å; D54-Y61 HydrophobicContact CB-CE2 3.95Å
55K93.6Very high95.5Very high120 Ų12054.2 Ų54.252%0.52230%0.301SS..THydrogen-bonded Turntrans-65.7-32.9179.9-63.2173176.5177.20112T11 P34 R35 S58T11-K55 HydrophobicContact CG2-CD 4.49Å; T11-K55 HydrophobicContact CG2-CG 4.24Å; P34-K55 WeakPolarHBondContact O-CE 2.99Å; P34-K55 PolarHBondContact O-NZ 2.58Å; R35-K55 PolarHBondContact O-NZ 3.29Å; K55-S58 PolarHBondContact O-N 2.78Å
56S92.9Very high95.4Very high108 Ų10859.1 Ų59.176%0.75534%0.336SS*.THydrogen-bonded Turntrans-70.9-40.1-175.371.70000111.9D54D54-S56 VanDerWaalsContact C-N 3.29Å; D54-S56 VanDerWaalsContact CG-OG 3.3Å; D54-S56 PolarHBondContact O-N 3.48Å; D54-S56 WeakPolarHBondContact OD1-CB 3.36Å; D54-S56 PolarHBondContact OD1-N 2.9Å; D54-S56 PolarHBondContact OD1-OG 2.94Å; D54-S56 PolarHBondContact OD2-OG 2.81Å
57S94.8Very high95.4Very high36 Ų3656.2 Ų56.225%0.25233%0.326SS..THydrogen-bonded Turntrans-92.4-0.8176.1630000113.7D54 T59D54-S57 WeakPolarHBondContact CB-OG 3.41Å; D54-S57 VanDerWaalsContact OD2-CB 3.31Å; D54-S57 WeakPolarHBondContact OD2-CB 3.49Å; D54-S57 PolarHBondContact OD2-OG 3.13Å; S57-T59 PolarHBondContact O-N 2.88Å; S57-T59 PolarHBondContact O-OG1 3.06Å; S57-T59 PolarHBondContact OG-OG1 3.2Å
58S93.3Very high95.5Very high41 Ų4155.6 Ų55.629%0.28731%0.307SS..THydrogen-bonded Turntrans50.744.5-174.5-61.60000112.3A5 D54 K55A5-S58 WeakPolarHBondContact CB-O 3.44Å; A5-S58 PolarHBondContact N-O 2.86Å; D54-S58 WeakPolarHBondContact O-CA 3.49Å; D54-S58 PolarHBondContact O-N 3.49Å; K55-S58 PolarHBondContact O-N 2.78Å
59T95.7Very high95.4Very high10 Ų1057 Ų576%0.06132%0.322CS..EExtended strand (participates in β ladder)trans-127.8126.9-173.2-56.20000110.7C3 K4 F10 D54 S57 Y61C3-T59 CarbonylContact O-C 3.57Å; C3-T59 WeakPolarHBondContact O-CA 3.19Å; C3-T59 WeakPolarHBondContact O-CG2 3.42Å; K4-T59 HydrophobicContact CB-CG2 4.43Å; F10-T59 VanDerWaalsContact CZ-C 3.48Å; D54-T59 PolarHBondContact N-O 3.29Å; D54-T59 PolarHBondContact O-N 2.88Å; S57-T59 PolarHBondContact O-N 2.88Å; S57-T59 PolarHBondContact O-OG1 3.06Å; S57-T59 PolarHBondContact OG-OG1 3.2Å; T59-Y61 HydrophobicContact CG2-CD1 4.32Å; T59-Y61 HydrophobicContact CG2-CD2 4.39Å; T59-Y61 HydrophobicContact CG2-CE1 3.68Å; T59-Y61 HydrophobicContact CG2-CE2 3.76Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.28Å; T59-Y61 WeakPolarHBondContact O-CE2 3.2Å
60A96.2Very high95Very high0 Ų063.2 Ų63.20%035%0.351CS..EExtended strand (participates in β ladder)trans-92.2150168.300000110.2S2 C3 F10 I15 W17 I32 T52S2-A60 CarbonylContact C-O 3.55Å; S2-A60 WeakPolarHBondContact CA-O 3.38Å; C3-A60 HydrophobicContact CB-CB 4.5Å; C3-A60 PolarHBondContact N-O 3.19Å; C3-A60 PolarHBondContact O-N 2.77Å; F10-A60 HydrophobicContact CE2-CB 4.27Å; F10-A60 HydrophobicContact CZ-CB 4.04Å; I15-A60 HydrophobicContact CB-CB 4.09Å; I15-A60 HydrophobicContact CG1-CB 4.1Å; I15-A60 HydrophobicContact CG2-CB 3.79Å; W17-A60 HydrophobicContact CZ2-CB 4.25Å; I32-A60 HydrophobicContact CG2-CB 4.33Å; T52-A60 CarbonylContact O-C 3.57Å; T52-A60 WeakPolarHBondContact O-CA 3.01Å
61Y97.6Very high94.8Very high87 Ų8761.1 Ų61.134%0.34134%0.337SS..EExtended strand (participates in β ladder)trans-130.9143.7-179.9-55.9-90.5000110.3L1 L51 T52 D54 T59L1-Y61 CarbonylContact O-C 3.51Å; L1-Y61 VanDerWaalsContact O-CA 3.29Å; L1-Y61 WeakPolarHBondContact O-CA 3.24Å; L51-Y61 WeakPolarHBondContact CA-O 2.99Å; T52-Y61 PolarHBondContact N-O 2.55Å; T52-Y61 PolarHBondContact O-N 2.82Å; D54-Y61 HydrophobicContact CB-CE2 3.95Å; T59-Y61 HydrophobicContact CG2-CD1 4.32Å; T59-Y61 HydrophobicContact CG2-CD2 4.39Å; T59-Y61 HydrophobicContact CG2-CE1 3.68Å; T59-Y61 HydrophobicContact CG2-CE2 3.76Å; T59-Y61 WeakPolarHBondContact CG2-OH 3.28Å; T59-Y61 WeakPolarHBondContact O-CE2 3.2Å
62M97.7Very high94.6Very high2 Ų262.6 Ų62.61%0.0135%0.349CS..EExtended strand (participates in β ladder)trans-123118.5166.8176.6169.369.800108.8L1 W17 I29 A49 T50 L51 L64 Y75L1-M62 HydrophobicContact CB-CB 4.36Å; L1-M62 HydrophobicContact CD1-CE 3.32Å; L1-M62 PolarHBondContact N-O 2.95Å; L1-M62 PolarHBondContact O-N 3.4Å; W17-M62 HydrophobicContact CB-CE 4.31Å; W17-M62 HydrophobicContact CB-SD 3.89Å; W17-M62 HydrophobicContact CD2-CB 3.78Å; W17-M62 HydrophobicContact CD2-CE 4.08Å; W17-M62 HydrophobicContact CD2-SD 4.09Å; W17-M62 HydrophobicContact CE3-CB 3.99Å; W17-M62 HydrophobicContact CE3-CE 3.59Å; W17-M62 HydrophobicContact CE3-SD 4.22Å; W17-M62 HydrophobicContact CG-CB 4.33Å; W17-M62 HydrophobicContact CG-CE 4.41Å; W17-M62 HydrophobicContact CG-SD 3.98Å; W17-M62 HydrophobicContact CH2-CB 4.14Å; W17-M62 HydrophobicContact CZ2-CB 3.96Å; W17-M62 HydrophobicContact CZ3-CB 4.17Å; W17-M62 HydrophobicContact CZ3-CE 4.24Å; I29-M62 HydrophobicContact CB-SD 4.45Å; I29-M62 HydrophobicContact CD1-CE 3.67Å; I29-M62 HydrophobicContact CD1-SD 3.8Å; I29-M62 HydrophobicContact CG2-SD 3.77Å; A49-M62 HydrophobicContact CB-CG 4.42Å; A49-M62 HydrophobicContact CB-SD 4.34Å; T50-M62 WeakPolarHBondContact O-CA 3.38Å; L51-M62 HydrophobicContact CD2-CB 3.69Å; L51-M62 HydrophobicContact CD2-CG 3.61Å; L51-M62 HydrophobicContact CD2-SD 3.89Å; M62-L64 HydrophobicContact CE-CD1 4.3Å; M62-L64 HydrophobicContact CE-CD2 4.4Å; M62-L64 HydrophobicContact CE-CG 4.41Å; M62-L64 HydrophobicContact CG-CD2 4.22Å; M62-L64 HydrophobicContact CG-CG 4.29Å; M62-L64 HydrophobicContact SD-CD2 4.12Å; M62-Y75 HydrophobicContact CE-CD1 3.59Å; M62-Y75 HydrophobicContact CE-CE1 4.15Å; M62-Y75 HydrophobicContact CE-CG 4.44Å
63E97.6Very high94.5Very high91 Ų9159.6 Ų59.643%0.42533%0.331SS..EExtended strand (participates in β ladder)trans-93.6131.1168.2-167.1-170.316400108.5A49 T50 R65A49-E63 CarbonylContact C-O 3.6Å; A49-E63 VanDerWaalsContact CA-O 3.31Å; A49-E63 WeakPolarHBondContact CA-O 3.28Å; T50-E63 PolarHBondContact N-O 2.82Å; T50-E63 PolarHBondContact O-N 2.9Å; E63-R65 VanDerWaalsContact CD-NH2 3.35Å; E63-R65 HydrophobicContact CG-CG 4.5Å; E63-R65 IonicContact OE1-CZ 3.84Å; E63-R65 VanDerWaalsContact OE1-CZ 3.31Å; E63-R65 IonicContact OE1-NE 2.93Å; E63-R65 PolarHBondContact OE1-NE 2.9Å; E63-R65 IonicContact OE1-NH2 3.8Å; E63-R65 PolarHBondContact OE1-NH2 2.77Å; E63-R65 IonicContact OE2-CZ 3.8Å; E63-R65 IonicContact OE2-NE 3.35Å; E63-R65 IonicContact OE2-NH2 3.6Å; E63-R65 PolarHBondContact OE2-NH2 2.86Å
64L95.8Very high94.5Very high28 Ų2859.8 Ų59.815%0.14733%0.328CS..EExtended strand (participates in β ladder)trans-112.9132.3173.2-65.1169.7000108.9L1 K48 A49 M62 L67 Y75 L98L1-L64 HydrophobicContact CD1-CD1 4.01Å; K48-L64 WeakPolarHBondContact O-CA 3.42Å; A49-L64 HydrophobicContact CB-CD2 3.86Å; M62-L64 HydrophobicContact CE-CD1 4.3Å; M62-L64 HydrophobicContact CE-CD2 4.4Å; M62-L64 HydrophobicContact CE-CG 4.41Å; M62-L64 HydrophobicContact CG-CD2 4.22Å; M62-L64 HydrophobicContact CG-CG 4.29Å; M62-L64 HydrophobicContact SD-CD2 4.12Å; L64-L67 HydrophobicContact CB-CD1 4.33Å; L64-L67 HydrophobicContact CB-CD2 3.76Å; L64-L67 HydrophobicContact CB-CG 4.21Å; L64-L67 HydrophobicContact CD1-CD2 4.17Å; L64-Y75 HydrophobicContact CD1-CD1 4.24Å; L64-Y75 HydrophobicContact CD1-CE1 3.56Å; L64-Y75 HydrophobicContact CD1-CE2 4.45Å; L64-L98 HydrophobicContact CD1-CD2 3.91Å
65R94.7Very high94.6Very high130 Ų13057.2 Ų57.249%0.49131%0.314SS..  trans-117.5158.9-179.7-63.7-174.6178.2178.15.6111.1K48 E63 L67K48-R65 VanDerWaalsContact CG-O 3.23Å; K48-R65 WeakPolarHBondContact CG-O 3.49Å; K48-R65 PolarHBondContact O-N 2.79Å; E63-R65 VanDerWaalsContact CD-NH2 3.35Å; E63-R65 HydrophobicContact CG-CG 4.5Å; E63-R65 IonicContact OE1-CZ 3.84Å; E63-R65 VanDerWaalsContact OE1-CZ 3.31Å; E63-R65 IonicContact OE1-NE 2.93Å; E63-R65 PolarHBondContact OE1-NE 2.9Å; E63-R65 IonicContact OE1-NH2 3.8Å; E63-R65 PolarHBondContact OE1-NH2 2.77Å; E63-R65 IonicContact OE2-CZ 3.8Å; E63-R65 IonicContact OE2-NE 3.35Å; E63-R65 IonicContact OE2-NH2 3.6Å; E63-R65 PolarHBondContact OE2-NH2 2.86Å; R65-L67 VanDerWaalsContact C-N 3.3Å; R65-L67 PolarHBondContact O-N 2.87Å
66S91.8Very high94.7Very high112 Ų11252.9 Ų52.978%0.78330%0.295SS*.SBendtrans51.648.3175.9-53.30000112.9
67L92.6Very high94.7Very high60 Ų6048.4 Ų48.431%0.31426%0.264SS..  trans-70.8141.3-177.9-70174.7000111.6L64 R65 D71 L98 V100L64-L67 HydrophobicContact CB-CD1 4.33Å; L64-L67 HydrophobicContact CB-CD2 3.76Å; L64-L67 HydrophobicContact CB-CG 4.21Å; L64-L67 HydrophobicContact CD1-CD2 4.17Å; R65-L67 VanDerWaalsContact C-N 3.3Å; R65-L67 PolarHBondContact O-N 2.87Å; L67-D71 VanDerWaalsContact CA-OD2 3.29Å; L67-D71 WeakPolarHBondContact CA-OD2 3.45Å; L67-D71 HydrophobicContact CD2-CB 3.6Å; L67-L98 HydrophobicContact CD1-CD2 3.92Å; L67-L98 HydrophobicContact CD2-CD2 4.45Å; L67-V100 HydrophobicContact CB-CG1 4.18Å; L67-V100 HydrophobicContact CB-CG2 4.02Å; L67-V100 HydrophobicContact CD1-CG2 4.11Å
68T93.3Very high94.4Very high66 Ų6646.8 Ų46.841%0.40525%0.252SS..  trans-120.9171.6172.569.10000110E70 D71 V100T68-E70 PolarHBondContact O-N 2.89Å; T68-E70 VanDerWaalsContact O-N 3.14Å; T68-D71 PolarHBondContact N-OD2 2.9Å; T68-D71 VanDerWaalsContact O-CB 3.32Å; T68-D71 WeakPolarHBondContact O-CB 3.34Å; T68-D71 PolarHBondContact O-N 3.4Å; T68-V100 WeakPolarHBondContact O-CB 3.42Å; T68-V100 WeakPolarHBondContact O-CG1 2.76Å
69S92.6Very high93.8Very high77 Ų7745.8 Ų45.854%0.53824%0.243SC..G310 helixtrans-57.3-28.5177.853.80000113.3D71 S72 V100S69-D71 PolarHBondContact O-N 2.95Å; S69-S72 VanDerWaalsContact O-CB 3.31Å; S69-S72 WeakPolarHBondContact O-CB 3.31Å; S69-S72 PolarHBondContact O-N 2.95Å; S69-S72 VanDerWaalsContact O-N 3.12Å; S69-S72 PolarHBondContact O-OG 3.35Å; S69-V100 WeakPolarHBondContact CA-O 3.4Å
70E89.5Confident92.6Very high135 Ų13547.9 Ų47.963%0.63125%0.252SS*.G310 helixtrans-67.5-14.9175.1-59.7-174.4177.300113.8K19 R21 T68 S72K19-E70 PolarHBondContact NZ-O 2.88Å; R21-E70 PolarHBondContact NH1-O 2.91Å; T68-E70 PolarHBondContact O-N 2.89Å; T68-E70 VanDerWaalsContact O-N 3.14Å; E70-S72 VanDerWaalsContact C-N 3.28Å
71D92.4Very high90.8Very high8 Ų848.5 Ų48.54%0.04326%0.259CS..G310 helixtrans-79.5-12173.5-62.5-55.5000113.7K19 K48 L67 T68 S69 A73 Y75 V100K19-D71 WeakPolarHBondContact CE-O 3.37Å; K19-D71 VanDerWaalsContact NZ-CA 3.35Å; K19-D71 IonicContact NZ-OD1 3.31Å; K48-D71 WeakPolarHBondContact CE-OD1 3.29Å; K48-D71 WeakPolarHBondContact CE-OD2 3.01Å; K48-D71 IonicContact NZ-OD1 2.93Å; K48-D71 PolarHBondContact NZ-OD1 2.87Å; K48-D71 IonicContact NZ-OD2 3Å; K48-D71 PolarHBondContact NZ-OD2 2.84Å; L67-D71 VanDerWaalsContact CA-OD2 3.29Å; L67-D71 WeakPolarHBondContact CA-OD2 3.45Å; L67-D71 HydrophobicContact CD2-CB 3.6Å; T68-D71 PolarHBondContact N-OD2 2.9Å; T68-D71 VanDerWaalsContact O-CB 3.32Å; T68-D71 WeakPolarHBondContact O-CB 3.34Å; T68-D71 PolarHBondContact O-N 3.4Å; S69-D71 PolarHBondContact O-N 2.95Å; D71-A73 PolarHBondContact O-N 3.31Å; D71-A73 VanDerWaalsContact O-N 3.14Å; D71-Y75 PolarHBondContact O-OH 3.32Å; D71-V100 HydrophobicContact CB-CG2 4.46Å
72S94.7Very high88.8Confident40 Ų4049.4 Ų49.428%0.2826%0.263SS..  trans-59.8118.9178.4-57.40000111S69 E70 L98 V100S69-S72 VanDerWaalsContact O-CB 3.31Å; S69-S72 WeakPolarHBondContact O-CB 3.31Å; S69-S72 PolarHBondContact O-N 2.95Å; S69-S72 VanDerWaalsContact O-N 3.12Å; S69-S72 PolarHBondContact O-OG 3.35Å; E70-S72 VanDerWaalsContact C-N 3.28Å; S72-L98 CarbonylContact C-O 3.6Å; S72-L98 VanDerWaalsContact CA-O 3.23Å; S72-L98 WeakPolarHBondContact CA-O 3.31Å; S72-V100 PolarHBondContact OG-N 2.98Å; S72-V100 PolarHBondContact OG-O 3.46Å
73A96Very high86.5Confident7 Ų757.2 Ų57.26%0.05830%0.304CS..EExtended strand (participates in β ladder)trans-171.4172.3-171.400000111.9K19 Q20 R21 D71 Y75 L98K19-A73 HydrophobicContact CD-CB 3.89Å; K19-A73 HydrophobicContact CG-CB 3.37Å; Q20-A73 VanDerWaalsContact O-CB 3.24Å; Q20-A73 WeakPolarHBondContact O-CB 3.26Å; R21-A73 HydrophobicContact CG-CB 4.19Å; D71-A73 PolarHBondContact O-N 3.31Å; D71-A73 VanDerWaalsContact O-N 3.14Å; A73-Y75 HydrophobicContact CB-CD2 4.34Å; A73-Y75 HydrophobicContact CB-CE2 3.85Å; A73-L98 PolarHBondContact N-O 2.67Å; A73-L98 PolarHBondContact O-N 2.78Å
74V96.7Very high84Confident40 Ų4055.3 Ų55.324%0.24230%0.301CS..EExtended strand (participates in β ladder)trans-91.2130.8163.4-169.30000108.8K19 Q20 F76 T96K19-V74 CarbonylContact C-O 3.6Å; Q20-V74 PolarHBondContact N-O 3.45Å; Q20-V74 PolarHBondContact O-N 2.98Å; V74-F76 HydrophobicContact CB-CE2 3.75Å; V74-F76 HydrophobicContact CB-CZ 3.93Å; V74-F76 HydrophobicContact CG1-CD2 4.27Å; V74-F76 HydrophobicContact CG1-CE1 3.94Å; V74-F76 HydrophobicContact CG1-CE2 3.52Å; V74-F76 HydrophobicContact CG1-CZ 3.33Å; V74-T96 CarbonylContact C-O 3.47Å; V74-T96 WeakPolarHBondContact CA-O 3.48Å
75Y96.8Very high81.7Confident3 Ų362.7 Ų62.71%0.01234%0.341CS..EExtended strand (participates in β ladder)trans-110.3130179.2-71.2-97.6000109.7L1 V18 K19 I29 M62 L64 D71 A73 G95 T96 L98L1-Y75 HydrophobicContact CD1-CD1 3.95Å; L1-Y75 HydrophobicContact CD1-CD2 4.41Å; L1-Y75 HydrophobicContact CD1-CG 3.79Å; V18-Y75 CarbonylContact O-C 3.55Å; V18-Y75 WeakPolarHBondContact O-CA 3.44Å; K19-Y75 HydrophobicContact CB-CD1 4.1Å; K19-Y75 HydrophobicContact CB-CE1 3.94Å; K19-Y75 HydrophobicContact CD-CE1 3.98Å; K19-Y75 HydrophobicContact CG-CD1 4.28Å; K19-Y75 HydrophobicContact CG-CE1 3.86Å; K19-Y75 HydrophobicContact CG-CE2 4.32Å; I29-Y75 HydrophobicContact CD1-CD1 3.7Å; I29-Y75 HydrophobicContact CD1-CE1 3.75Å; M62-Y75 HydrophobicContact CE-CD1 3.59Å; M62-Y75 HydrophobicContact CE-CE1 4.15Å; M62-Y75 HydrophobicContact CE-CG 4.44Å; L64-Y75 HydrophobicContact CD1-CD1 4.24Å; L64-Y75 HydrophobicContact CD1-CE1 3.56Å; L64-Y75 HydrophobicContact CD1-CE2 4.45Å; D71-Y75 PolarHBondContact O-OH 3.32Å; A73-Y75 HydrophobicContact CB-CD2 4.34Å; A73-Y75 HydrophobicContact CB-CE2 3.85Å; Y75-G95 CarbonylContact O-C 3.41Å; Y75-G95 WeakPolarHBondContact O-CA 3.35Å; Y75-T96 PolarHBondContact N-O 3.18Å; Y75-T96 PolarHBondContact O-N 3.44Å; Y75-L98 HydrophobicContact CD2-CB 3.8Å; Y75-L98 HydrophobicContact CD2-CD2 4.33Å; Y75-L98 HydrophobicContact CE2-CB 3.7Å; Y75-L98 HydrophobicContact CE2-CD2 3.73Å; Y75-L98 HydrophobicContact CE2-CG 4.29Å
76F95.3Very high79.4Confident29 Ų2962.9 Ų62.913%0.12735%0.347CS..EExtended strand (participates in β ladder)trans-116.8150.9-178.9-57.6-90.8000109.8W17 V18 Q20 V74 W92W17-F76 WeakPolarHBondContact CA-O 3.43Å; V18-F76 PolarHBondContact N-O 2.82Å; V18-F76 PolarHBondContact O-N 3.21Å; Q20-F76 HydrophobicContact CB-CD2 4.43Å; Q20-F76 HydrophobicContact CB-CE2 3.77Å; V74-F76 HydrophobicContact CB-CE2 3.75Å; V74-F76 HydrophobicContact CB-CZ 3.93Å; V74-F76 HydrophobicContact CG1-CD2 4.27Å; V74-F76 HydrophobicContact CG1-CE1 3.94Å; V74-F76 HydrophobicContact CG1-CE2 3.52Å; V74-F76 HydrophobicContact CG1-CZ 3.33Å; F76-W92 HydrophobicContact CB-CE3 3.92Å; F76-W92 HydrophobicContact CB-CZ3 3.92Å; F76-W92 HydrophobicContact CG-CE3 4.32Å; F76-W92 HydrophobicContact CG-CZ3 4.36Å
77C93.6Very high77.5Confident15 Ų1559.8 Ų59.810%0.10133%0.333CS..EExtended strand (participates in β ladder)trans-113.7149.4158.260.60000108.3C3 I15 T16 W17 G93C3-C77 HydrophobicContact CB-CB 3.51Å; C3-C77 WeakPolarHBondContact CB-SG 3.4Å; C3-C77 WeakPolarHBondContact SG-CB 2.87Å; C3-C77 CovalentContact SG-SG 2.02Å; C3-C77 PolarHBondContact SG-SG 3.04Å; I15-C77 HydrophobicContact CG2-CB 4.3Å; T16-C77 CarbonylContact O-C 3.6Å; T16-C77 VanDerWaalsContact O-CA 3.24Å; T16-C77 WeakPolarHBondContact O-CA 3.23Å; W17-C77 HydrophobicContact CD2-CB 4.28Å; W17-C77 HydrophobicContact CE3-CB 4.07Å; W17-C77 HydrophobicContact CH2-CB 4.29Å; W17-C77 HydrophobicContact CZ2-CB 4.46Å; W17-C77 HydrophobicContact CZ3-CB 4.08Å; C77-G93 PolarHBondContact O-N 2.59Å
78N88.5Confident75.5Confident1 Ų161.5 Ų61.51%0.00534%0.339CS..EExtended strand (participates in β ladder)trans-140.4168.917163.99.8000109.7I15 T16 F89 Y91 W92I15-N78 WeakPolarHBondContact CA-O 3.2Å; T16-N78 WeakPolarHBondContact CA-OD1 3.46Å; T16-N78 WeakPolarHBondContact CB-OD1 3.27Å; T16-N78 WeakPolarHBondContact CG2-OD1 3.35Å; T16-N78 PolarHBondContact N-O 3.46Å; T16-N78 PolarHBondContact O-N 2.81Å; T16-N78 PolarHBondContact O-OD1 2.99Å; N78-F89 HydrophobicContact CB-CD1 4.2Å; N78-F89 WeakPolarHBondContact ND2-CD1 3.32Å; N78-F89 VanDerWaalsContact ND2-CE1 3.33Å; N78-F89 WeakPolarHBondContact ND2-CE1 3.34Å; N78-F89 WeakPolarHBondContact ND2-CG 2.9Å; N78-Y91 CarbonylContact C-O 3.59Å; N78-Y91 WeakPolarHBondContact CA-O 3.5Å; N78-Y91 VanDerWaalsContact CB-O 3.22Å; N78-Y91 WeakPolarHBondContact CB-O 3.4Å; N78-W92 HydrophobicContact CB-CD2 3.74Å; N78-W92 HydrophobicContact CB-CE3 4.03Å; N78-W92 HydrophobicContact CB-CG 4.02Å; N78-W92 HydrophobicContact CB-CZ2 4.37Å; N78-W92 HydrophobicContact CB-CZ3 4.45Å; N78-W92 WeakPolarHBondContact ND2-CH2 3.29Å; N78-W92 WeakPolarHBondContact ND2-CZ2 3.49Å
79E81.9Confident73.9Confident20 Ų2062.5 Ų62.59%0.09334%0.338CS..EExtended strand (participates in β ladder)trans-113.5130.3-174.9-64.3161-165.500109.2Y8 G14 I15 F89 Y91Y8-E79 HydrophobicContact CE1-CG 4.34Å; Y8-E79 WeakPolarHBondContact CE1-OE1 3.32Å; Y8-E79 WeakPolarHBondContact CE1-OE2 3.44Å; Y8-E79 VanDerWaalsContact OH-CG 3.28Å; Y8-E79 WeakPolarHBondContact OH-CG 3.39Å; Y8-E79 PolarHBondContact OH-OE1 2.92Å; Y8-E79 PolarHBondContact OH-OE2 2.77Å; G14-E79 WeakPolarHBondContact O-CA 3.3Å; I15-E79 HydrophobicContact CD1-CG 3.96Å; E79-F89 WeakPolarHBondContact O-CA 3.37Å; E79-Y91 PolarHBondContact N-O 3.03Å; E79-Y91 WeakPolarHBondContact OE2-CB 3.47Å; E79-Y91 WeakPolarHBondContact OE2-CD2 3.31Å
80E69.3Low72.6Confident54 Ų5463 Ų6325%0.25234%0.335SS..EExtended strand (participates in β ladder)trans-115.1120.4176.9-168.9170.4172.400109.3Y13 G14 F89Y13-E80 WeakPolarHBondContact CA-O 3.46Å; G14-E80 PolarHBondContact N-O 3Å; G14-E80 PolarHBondContact O-N 2.93Å; E80-F89 HydrophobicContact CB-CD1 4.39Å; E80-F89 HydrophobicContact CB-CE1 4.3Å
81G58.8Low71.9Confident14 Ų1463.6 Ų63.614%0.14433%0.332CS..EExtended strand (participates in β ladder)trans-74.9141.2-178.100000113.3D83G81-D83 VanDerWaalsContact C-N 3.32Å; G81-D83 PolarHBondContact O-N 2.77Å
82Y54.4Low71.5Confident106 Ų10668.2 Ų68.242%0.41635%0.349SS..SBendtrans-75.6-13.6177.4-71.7-60000114.8S12 Y33S12-Y82 WeakPolarHBondContact O-CD2 3.44Å; S12-Y82 WeakPolarHBondContact O-CE2 3.33Å; Y33-Y82 VanDerWaalsContact CB-OH 3.29Å; Y33-Y82 WeakPolarHBondContact CB-OH 3.45Å; Y33-Y82 AromaticContact CD1-CE1 3.34Å; Y33-Y82 HydrophobicContact CD1-CE1 3.34Å; Y33-Y82 AromaticContact CD1-CZ 3.41Å; Y33-Y82 VanDerWaalsContact CD1-CZ 3.41Å; Y33-Y82 WeakPolarHBondContact CD1-OH 2.91Å; Y33-Y82 HydrophobicContact CE1-CD1 4.3Å; Y33-Y82 AromaticContact CE1-CE1 3.4Å; Y33-Y82 HydrophobicContact CE1-CE1 3.4Å; Y33-Y82 AromaticContact CE1-CZ 3.95Å; Y33-Y82 HydrophobicContact CG-CE1 4.25Å
83D49.4Very low71.1Confident165 Ų16567.7 Ų67.788%0.88235%0.351SS*.SBendtrans-116.94.4-161-119.5-14.5000114.9G81G81-D83 VanDerWaalsContact C-N 3.32Å; G81-D83 PolarHBondContact O-N 2.77Å
84S46.6Very low70.9Confident51 Ų5176.3 Ų76.336%0.35739%0.39SS..  trans-102.2120.8175.854.90000109.7E86S84-E86 WeakPolarHBondContact CB-O 3.37Å; S84-E86 CarbonylContact O-C 3.54Å; S84-E86 PolarHBondContact O-N 3.16Å; S84-E86 PolarHBondContact OG-O 2.78Å
85D46Very low70.7Confident184 Ų18476 Ų7698%0.98439%0.394SS*.SBendtrans-54.31.2162.8-84.7-49.2000113.2
86E48Very low70.7Confident133 Ų13379.2 Ų79.262%0.62141%0.414SS*.SBendtrans-134110.4168-65.2-178.9161.900108.6S84 H88S84-E86 WeakPolarHBondContact CB-O 3.37Å; S84-E86 CarbonylContact O-C 3.54Å; S84-E86 PolarHBondContact O-N 3.16Å; S84-E86 PolarHBondContact OG-O 2.78Å; E86-H88 VanDerWaalsContact C-N 3.3Å; E86-H88 WeakPolarHBondContact CB-NE2 3.39Å; E86-H88 PolarHBondContact O-CD2 2.91Å; E86-H88 VanDerWaalsContact O-CD2 3.24Å; E86-H88 PolarHBondContact O-N 3.37Å; E86-H88 IonicContact OE2-CD2 2.92Å; E86-H88 IonicContact OE2-CE1 3.81Å; E86-H88 IonicContact OE2-NE2 2.86Å; E86-H88 PolarHBondContact OE2-NE2 3.06Å
87G51Low70.7Confident47 Ų4782.6 Ų82.649%0.48544%0.437SS..  trans-65.280.1179.900000113.1
88H51.1Low70.7Confident97 Ų9784 Ų8445%0.44944%0.444SS..  trans-86128.3176.1-70.9-72000110E86 D90E86-H88 VanDerWaalsContact C-N 3.3Å; E86-H88 WeakPolarHBondContact CB-NE2 3.39Å; E86-H88 PolarHBondContact O-CD2 2.91Å; E86-H88 VanDerWaalsContact O-CD2 3.24Å; E86-H88 PolarHBondContact O-N 3.37Å; E86-H88 IonicContact OE2-CD2 2.92Å; E86-H88 IonicContact OE2-CE1 3.81Å; E86-H88 IonicContact OE2-NE2 2.86Å; E86-H88 PolarHBondContact OE2-NE2 3.06Å; H88-D90 VanDerWaalsContact C-N 3.33Å; H88-D90 PolarHBondContact O-N 3.28Å
89F60Low71Confident86 Ų8689.2 Ų89.238%0.37748%0.476SS..EExtended strand (participates in β ladder)trans-77.386169.6-65.4-68.9000108.9T16 N78 E79 E80 Y91 W92T16-F89 HydrophobicContact CG2-CE1 4.09Å; N78-F89 HydrophobicContact CB-CD1 4.2Å; N78-F89 WeakPolarHBondContact ND2-CD1 3.32Å; N78-F89 VanDerWaalsContact ND2-CE1 3.33Å; N78-F89 WeakPolarHBondContact ND2-CE1 3.34Å; N78-F89 WeakPolarHBondContact ND2-CG 2.9Å; E79-F89 WeakPolarHBondContact O-CA 3.37Å; E80-F89 HydrophobicContact CB-CD1 4.39Å; E80-F89 HydrophobicContact CB-CE1 4.3Å; F89-Y91 PolarHBondContact O-N 3.42Å; F89-W92 HydrophobicContact CB-CZ2 4.43Å; F89-W92 HydrophobicContact CD2-CZ2 4.29Å; F89-W92 HydrophobicContact CG-CZ2 4.32Å
90D64.2Low71.5Confident89 Ų8989.6 Ų89.648%0.47648%0.479SS..EExtended strand (participates in β ladder)trans-66.6-26.9-171.1-68.2-31.1000112.8H88H88-D90 VanDerWaalsContact C-N 3.33Å; H88-D90 PolarHBondContact O-N 3.28Å
91Y74.7Confident72.5Confident146 Ų14692.2 Ų92.257%0.57350%0.503SS*.EExtended strand (participates in β ladder)trans-141.5133.2-177.9-59.5-80.2000112.5N78 E79 F89N78-Y91 CarbonylContact C-O 3.59Å; N78-Y91 WeakPolarHBondContact CA-O 3.5Å; N78-Y91 VanDerWaalsContact CB-O 3.22Å; N78-Y91 WeakPolarHBondContact CB-O 3.4Å; E79-Y91 PolarHBondContact N-O 3.03Å; E79-Y91 WeakPolarHBondContact OE2-CB 3.47Å; E79-Y91 WeakPolarHBondContact OE2-CD2 3.31Å; F89-Y91 PolarHBondContact O-N 3.42Å
92W84.6Confident73.5Confident105 Ų105100.1 Ų100.140%0.39856%0.557SS.*EExtended strand (participates in β ladder)trans-114.6134.4172.7-74.173.7000110.3V18 L26 F76 N78 F89V18-W92 HydrophobicContact CB-CH2 4.44Å; V18-W92 HydrophobicContact CB-CZ3 4.22Å; V18-W92 HydrophobicContact CG1-CH2 4.49Å; V18-W92 HydrophobicContact CG1-CZ3 4.49Å; V18-W92 HydrophobicContact CG2-CH2 4.06Å; V18-W92 HydrophobicContact CG2-CZ3 4.2Å; L26-W92 HydrophobicContact CD1-CH2 3.82Å; L26-W92 HydrophobicContact CD1-CZ3 4.36Å; F76-W92 HydrophobicContact CB-CE3 3.92Å; F76-W92 HydrophobicContact CB-CZ3 3.92Å; F76-W92 HydrophobicContact CG-CE3 4.32Å; F76-W92 HydrophobicContact CG-CZ3 4.36Å; N78-W92 HydrophobicContact CB-CD2 3.74Å; N78-W92 HydrophobicContact CB-CE3 4.03Å; N78-W92 HydrophobicContact CB-CG 4.02Å; N78-W92 HydrophobicContact CB-CZ2 4.37Å; N78-W92 HydrophobicContact CB-CZ3 4.45Å; N78-W92 WeakPolarHBondContact ND2-CH2 3.29Å; N78-W92 WeakPolarHBondContact ND2-CZ2 3.49Å; F89-W92 HydrophobicContact CB-CZ2 4.43Å; F89-W92 HydrophobicContact CD2-CZ2 4.29Å; F89-W92 HydrophobicContact CG-CZ2 4.32Å
93G86.5Confident74.5Confident30 Ų3099.9 Ų99.931%0.30956%0.564SS.*  trans-64.4155.3164.200000110.9C77 G95C77-G93 PolarHBondContact O-N 2.59Å; G93-G95 PolarHBondContact O-N 2.87Å
94Q91.1Very high75.8Confident188 Ų18896.4 Ų96.488%0.87955%0.547SS*.  trans-63.2-10.4179.9-65.4-63.2-53.200114.2
95G93.2Very high77.4Confident32 Ų3298.9 Ų98.933%0.3356%0.558SS.*  trans78.8160.7-174.400000112.7Y75 G93Y75-G95 CarbonylContact O-C 3.41Å; Y75-G95 WeakPolarHBondContact O-CA 3.35Å; G93-G95 PolarHBondContact O-N 2.87Å
96T95.7Very high79.2Confident72 Ų7293.9 Ų93.944%0.44253%0.532SS..EExtended strand (participates in β ladder)trans-140.2137.1173.5-173.40000110.6L1 V74 Y75L1-T96 HydrophobicContact CD2-CG2 3.15Å; V74-T96 CarbonylContact C-O 3.47Å; V74-T96 WeakPolarHBondContact CA-O 3.48Å; Y75-T96 PolarHBondContact N-O 3.18Å; Y75-T96 PolarHBondContact O-N 3.44Å
97T96.1Very high81.2Confident99 Ų9991.5 Ų91.561%0.60753%0.527SS*.EExtended strand (participates in β ladder)trans-84124.2-178.5-57.80000109.3
98L94.3Very high83.2Confident46 Ų4694.5 Ų94.524%0.24153%0.53CS..EExtended strand (participates in β ladder)trans-109.8122.2169.2178.665.1000107.9L64 L67 S72 A73 Y75 V100L64-L98 HydrophobicContact CD1-CD2 3.91Å; L67-L98 HydrophobicContact CD1-CD2 3.92Å; L67-L98 HydrophobicContact CD2-CD2 4.45Å; S72-L98 CarbonylContact C-O 3.6Å; S72-L98 VanDerWaalsContact CA-O 3.23Å; S72-L98 WeakPolarHBondContact CA-O 3.31Å; A73-L98 PolarHBondContact N-O 2.67Å; A73-L98 PolarHBondContact O-N 2.78Å; Y75-L98 HydrophobicContact CD2-CB 3.8Å; Y75-L98 HydrophobicContact CD2-CD2 4.33Å; Y75-L98 HydrophobicContact CE2-CB 3.7Å; Y75-L98 HydrophobicContact CE2-CD2 3.73Å; Y75-L98 HydrophobicContact CE2-CG 4.29Å; L98-V100 HydrophobicContact CG-CG2 4.27Å
99T94.6Very high85.5Confident110 Ų11094.3 Ų94.368%0.67554%0.535SS*.  trans-113.9128.5175.4-560000108.8
100V92.9Very high87.5Confident28 Ų2894.9 Ų94.917%0.1755%0.548CS..  trans-119.1116.3178.2-174.50000107.6L67 T68 S69 D71 S72 L98L67-V100 HydrophobicContact CB-CG1 4.18Å; L67-V100 HydrophobicContact CB-CG2 4.02Å; L67-V100 HydrophobicContact CD1-CG2 4.11Å; T68-V100 WeakPolarHBondContact O-CB 3.42Å; T68-V100 WeakPolarHBondContact O-CG1 2.76Å; S69-V100 WeakPolarHBondContact CA-O 3.4Å; D71-V100 HydrophobicContact CB-CG2 4.46Å; S72-V100 PolarHBondContact OG-N 2.98Å; S72-V100 PolarHBondContact OG-O 3.46Å; L98-V100 HydrophobicContact CG-CG2 4.27Å
101S89.6Confident89.4Confident108 Ų10895.4 Ų95.476%0.75555%0.554SS**  trans-106.9146.5174.956.40000110.4
102S79.6Confident90.7Very high181 Ų18190.8 Ų90.8100%1.26655%0.552SS**  trans-72.10172.158.10000112.7

Retrieved 102 of 102 residues in 20.6 ms (Link to these results)

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