X5J4Q2_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J4Q2, Species MOUSE (Mus musculus, Mouse), Gene n/a, Length 100 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
1S96.6Very high91.9Very high106 Ų10666.9 Ų66.974%0.74143%0.433SS*.  0163.7050.10000108.6P59 Y60S1-P59 CarbonylContact C-O 3.58Å; S1-P59 WeakPolarHBondContact CA-O 3.31Å; S1-Y60 VanDerWaalsContact CB-CD1 3.49Å; S1-Y60 VanDerWaalsContact CB-CE1 3.49Å
2C96.7Very high92Very high21 Ų2169.3 Ų69.314%0.14243%0.428CS..  trans-142.5107.5172.51660000108.6W16 P59 C76C2-W16 HydrophobicContact CB-CH2 3.84Å; C2-W16 HydrophobicContact CB-CZ2 4.21Å; C2-P59 HydrophobicContact CB-CG 4.18Å; C2-P59 PolarHBondContact N-O 3.24Å; C2-P59 WeakPolarHBondContact O-CD 3.3Å; C2-P59 WeakPolarHBondContact O-CG 3.14Å; C2-C76 HydrophobicContact CB-CB 3.37Å; C2-C76 WeakPolarHBondContact CB-SG 3.47Å; C2-C76 WeakPolarHBondContact SG-CB 3.25Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.06Å
3A95.3Very high92.3Very high79 Ų7968.8 Ų68.865%0.65341%0.413SS*.  trans-79.6124.8178.200000109.3
4A91.9Very high92.6Very high18 Ų1864.2 Ų64.215%0.14939%0.385CS..  trans-81.3135.1175.700000110.5F7 N57A4-F7 HydrophobicContact CB-CD1 4.46Å; A4-F7 HydrophobicContact CB-CE1 3.87Å; A4-F7 HydrophobicContact CB-CE2 3.95Å; A4-F7 HydrophobicContact CB-CZ 3.59Å; A4-N57 PolarHBondContact N-O 3.33Å; A4-N57 PolarHBondContact O-ND2 2.92Å
5S91.7Very high93Very high110 Ų11059.9 Ų59.977%0.76936%0.36SS*.  trans-128.7145.2174.8-178.70000109.4F7S5-F7 WeakPolarHBondContact O-CD1 3.48Å; S5-F7 PolarHBondContact O-N 2.97Å
6G91.4Very high93.3Very high86 Ų8656.9 Ų56.989%0.88734%0.34SS*.SBendtrans78.4-3.7-177.100000115.2
7F89.6Confident93.6Very high37 Ų3753.7 Ų53.716%0.16232%0.321CS..SBendtrans-154159.5171.769.6-80.4000111.9A4 S5 S9 Y12 M14 N57 R78 V89A4-F7 HydrophobicContact CB-CD1 4.46Å; A4-F7 HydrophobicContact CB-CE1 3.87Å; A4-F7 HydrophobicContact CB-CE2 3.95Å; A4-F7 HydrophobicContact CB-CZ 3.59Å; S5-F7 WeakPolarHBondContact O-CD1 3.48Å; S5-F7 PolarHBondContact O-N 2.97Å; F7-S9 PolarHBondContact O-N 2.99Å; F7-Y12 AromaticContact CD2-CD2 3.78Å; F7-Y12 HydrophobicContact CD2-CD2 3.78Å; F7-Y12 HydrophobicContact CD2-CE2 4.1Å; F7-Y12 HydrophobicContact CE2-CD2 4.31Å; F7-M14 HydrophobicContact CE2-SD 4.06Å; F7-M14 HydrophobicContact CZ-CE 4.25Å; F7-M14 HydrophobicContact CZ-SD 4.34Å; F7-N57 PolarHBondContact O-ND2 2.92Å; F7-R78 HydrophobicContact CZ-CB 4.5Å; F7-V89 HydrophobicContact CE1-CG1 4.11Å
8D91.1Very high93.8Very high58 Ų5851.9 Ų51.931%0.3131%0.307SS..  trans-87.297.2174.4178.26.8000109.7S10 R11 Y12D8-S10 PolarHBondContact O-N 3.23Å; D8-S10 VanDerWaalsContact O-N 3.14Å; D8-S10 WeakPolarHBondContact OD1-CB 3.21Å; D8-S10 PolarHBondContact OD1-N 2.95Å; D8-S10 PolarHBondContact OD1-OG 3.09Å; D8-S10 PolarHBondContact OD2-OG 3.22Å; D8-S10 VanDerWaalsContact OD2-OG 3.08Å; D8-R11 HydrophobicContact CB-CG 4.41Å; D8-R11 PolarHBondContact O-N 3.42Å; D8-R11 VanDerWaalsContact O-N 3.14Å; D8-R11 WeakPolarHBondContact OD2-CG 3.4Å; D8-R11 IonicContact OD2-CZ 3.95Å; D8-R11 IonicContact OD2-NE 3.04Å; D8-R11 PolarHBondContact OD2-NE 2.95Å; D8-Y12 VanDerWaalsContact O-CD2 3.25Å; D8-Y12 WeakPolarHBondContact O-CD2 3.31Å
9S86.4Confident94.1Very high0 Ų052.7 Ų52.70%031%0.308CS..G310 helixtrans-57.1-25.1177.471.30000112.4F7 R11 Y12 R52 N57F7-S9 PolarHBondContact O-N 2.99Å; S9-R11 PolarHBondContact O-N 3.11Å; S9-Y12 PolarHBondContact O-N 2.87Å; S9-R52 PolarHBondContact O-NH2 3.33Å; S9-N57 WeakPolarHBondContact CA-OD1 3.35Å; S9-N57 WeakPolarHBondContact CB-OD1 3.4Å; S9-N57 PolarHBondContact N-OD1 3.22Å; S9-N57 PolarHBondContact OG-O 3.38Å; S9-N57 PolarHBondContact OG-OD1 3.06Å
10S88.4Confident94.3Very high35 Ų3551.3 Ų51.325%0.24530%0.303CS..G310 helixtrans-61.2-15.7178.280.60000113.5D8 P33 R52D8-S10 PolarHBondContact O-N 3.23Å; D8-S10 VanDerWaalsContact O-N 3.14Å; D8-S10 WeakPolarHBondContact OD1-CB 3.21Å; D8-S10 PolarHBondContact OD1-N 2.95Å; D8-S10 PolarHBondContact OD1-OG 3.09Å; D8-S10 PolarHBondContact OD2-OG 3.22Å; D8-S10 VanDerWaalsContact OD2-OG 3.08Å; S10-P33 VanDerWaalsContact O-CB 3.24Å; S10-P33 WeakPolarHBondContact O-CB 3.29Å; S10-R52 VanDerWaalsContact CA-NH2 3.26Å
11R91.8Very high94.4Very high186 Ų18653.9 Ų53.970%0.70232%0.321SS*.G310 helixtrans-98.2-7.5177.5-58.5-177.2-173.4-157.2-6.2114.1D8 S9D8-R11 HydrophobicContact CB-CG 4.41Å; D8-R11 PolarHBondContact O-N 3.42Å; D8-R11 VanDerWaalsContact O-N 3.14Å; D8-R11 WeakPolarHBondContact OD2-CG 3.4Å; D8-R11 IonicContact OD2-CZ 3.95Å; D8-R11 IonicContact OD2-NE 3.04Å; D8-R11 PolarHBondContact OD2-NE 2.95Å; S9-R11 PolarHBondContact O-N 3.11Å
12Y93.3Very high94.4Very high95 Ų9553 Ų5337%0.37333%0.329SS..SBendtrans-120.1153.3-176.4-60.2-84.6000111F7 D8 S9 R52 R78F7-Y12 AromaticContact CD2-CD2 3.78Å; F7-Y12 HydrophobicContact CD2-CD2 3.78Å; F7-Y12 HydrophobicContact CD2-CE2 4.1Å; F7-Y12 HydrophobicContact CE2-CD2 4.31Å; D8-Y12 VanDerWaalsContact O-CD2 3.25Å; D8-Y12 WeakPolarHBondContact O-CD2 3.31Å; S9-Y12 PolarHBondContact O-N 2.87Å; Y12-R52 PolarHBondContact O-NH1 3.49Å; Y12-R78 HydrophobicContact CD1-CG 4.32Å; Y12-R78 HydrophobicContact CG-CG 4.22Å
13W95.6Very high94.4Very high64 Ų6459 Ų5924%0.24235%0.353CS..  trans-63.5150.7159.4-71.172.5000108.9E30 I31 N32 T37 P79 Y81W13-E30 HydrophobicContact CE3-CB 4.29Å; W13-E30 HydrophobicContact CE3-CG 3.53Å; W13-E30 HydrophobicContact CZ3-CG 3.73Å; W13-I31 CarbonylContact C-O 3.58Å; W13-I31 VanDerWaalsContact CA-O 3.25Å; W13-I31 WeakPolarHBondContact CA-O 3.34Å; W13-N32 HydrophobicContact CD2-CB 3.59Å; W13-N32 HydrophobicContact CE3-CB 3.72Å; W13-N32 HydrophobicContact CG-CB 4.34Å; W13-N32 HydrophobicContact CH2-CB 3.62Å; W13-N32 HydrophobicContact CZ2-CB 3.43Å; W13-N32 VanDerWaalsContact CZ2-CB 3.43Å; W13-N32 HydrophobicContact CZ3-CB 3.74Å; W13-T37 HydrophobicContact CH2-CG2 3.83Å; W13-T37 HydrophobicContact CZ3-CG2 4.35Å; W13-P79 HydrophobicContact CB-CG 3.65Å; W13-P79 WeakPolarHBondContact O-CD 3.34Å; W13-Y81 HydrophobicContact CB-CE2 3.87Å; W13-Y81 AromaticContact CD1-CE2 3.61Å; W13-Y81 HydrophobicContact CD2-CE2 4.2Å; W13-Y81 AromaticContact CG-CE2 3.64Å; W13-Y81 HydrophobicContact CG-CE2 3.64Å
14M96.9Very high94.5Very high4 Ų457.9 Ų57.92%0.0235%0.349CS..EExtended strand (participates in β ladder)trans-129.4123.1175.9-64.2-55.7-55.800109F7 E30 I31 P59F7-M14 HydrophobicContact CE2-SD 4.06Å; F7-M14 HydrophobicContact CZ-CE 4.25Å; F7-M14 HydrophobicContact CZ-SD 4.34Å; M14-E30 CarbonylContact O-C 3.58Å; M14-E30 WeakPolarHBondContact O-CA 3.46Å; M14-E30 WeakPolarHBondContact O-CB 3.46Å; M14-I31 HydrophobicContact CB-CG2 4.29Å; M14-I31 PolarHBondContact N-O 3.21Å; M14-I31 PolarHBondContact O-N 2.86Å; M14-P59 HydrophobicContact CB-CB 3.97Å; M14-P59 HydrophobicContact CB-CG 4.05Å; M14-P59 HydrophobicContact CE-CG 4.02Å; M14-P59 HydrophobicContact CG-CB 4.28Å; M14-P59 HydrophobicContact CG-CG 4.01Å
15S97.6Very high94.7Very high0 Ų061.7 Ų61.70%037%0.366CS..EExtended strand (participates in β ladder)trans-101.5153.3-178.5-92.70000111.8W27 G29 E30 C76 A77 F87S15-W27 PolarHBondContact OG-NE1 3.18Å; S15-G29 CarbonylContact C-O 3.54Å; S15-G29 WeakPolarHBondContact CA-O 3.34Å; S15-E30 WeakPolarHBondContact OG-CB 3.24Å; S15-E30 PolarHBondContact OG-OE2 2.74Å; S15-E30 VanDerWaalsContact OG-OE2 3.13Å; S15-C76 CarbonylContact O-C 3.58Å; S15-C76 WeakPolarHBondContact O-CA 3.25Å; S15-A77 PolarHBondContact N-O 2.73Å; S15-A77 PolarHBondContact O-N 3Å; S15-F87 WeakPolarHBondContact OG-CE1 3.18Å
16W98.4Very high95Very high11 Ų1159.7 Ų59.74%0.04234%0.344CS..EExtended strand (participates in β ladder)trans-117.4136.3167.5-70.994.8000110.2C2 I28 G29 P59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.84Å; C2-W16 HydrophobicContact CB-CZ2 4.21Å; W16-I28 HydrophobicContact CB-CB 4.12Å; W16-I28 HydrophobicContact CB-CD1 4.23Å; W16-I28 WeakPolarHBondContact O-CB 3.49Å; W16-I28 PolarHBondContact O-N 2.6Å; W16-G29 PolarHBondContact N-O 2.82Å; W16-P59 HydrophobicContact CZ2-CB 4.46Å; W16-Y60 PolarHBondContact NE1-O 2.75Å; W16-L61 HydrophobicContact CB-CD1 4.24Å; W16-L61 HydrophobicContact CB-CD2 4.3Å; W16-L61 HydrophobicContact CD2-CB 3.62Å; W16-L61 HydrophobicContact CD2-CD1 4.32Å; W16-L61 HydrophobicContact CD2-CD2 3.95Å; W16-L61 HydrophobicContact CD2-CG 4.19Å; W16-L61 HydrophobicContact CE3-CB 3.93Å; W16-L61 HydrophobicContact CE3-CD2 3.83Å; W16-L61 HydrophobicContact CE3-CG 4.45Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.94Å; W16-L61 HydrophobicContact CG-CD2 4.15Å; W16-L61 HydrophobicContact CG-CG 4.32Å; W16-L61 HydrophobicContact CH2-CB 4.07Å; W16-L61 HydrophobicContact CZ2-CB 3.77Å; W16-L61 HydrophobicContact CZ3-CB 4.14Å; W16-L61 HydrophobicContact CZ3-CD2 4.47Å; W16-Y75 WeakPolarHBondContact CA-O 3.03Å; W16-C76 HydrophobicContact CE3-CB 4.33Å; W16-C76 HydrophobicContact CH2-CB 4.23Å; W16-C76 HydrophobicContact CZ2-CB 4.47Å; W16-C76 HydrophobicContact CZ3-CB 4.17Å
17V98.4Very high95.3Very high3 Ų358.8 Ų58.82%0.01831%0.314CS..EExtended strand (participates in β ladder)trans-134144.3-178.5-178.80000107.8L25 E26 Y75 F87 W90V17-L25 HydrophobicContact CG1-CB 3.86Å; V17-L25 HydrophobicContact CG1-CD2 3.95Å; V17-L25 HydrophobicContact CG1-CG 4.4Å; V17-E26 CarbonylContact C-O 3.53Å; V17-E26 WeakPolarHBondContact CA-O 3.47Å; V17-E26 WeakPolarHBondContact CG1-O 3.32Å; V17-Y75 PolarHBondContact N-O 3Å; V17-Y75 PolarHBondContact O-N 2.58Å; V17-F87 HydrophobicContact CG2-CE2 4.03Å; V17-F87 HydrophobicContact CG2-CZ 4.18Å; V17-W90 HydrophobicContact CB-CH2 4.25Å; V17-W90 HydrophobicContact CB-CZ3 3.85Å; V17-W90 HydrophobicContact CG1-CH2 4.1Å; V17-W90 HydrophobicContact CG1-CZ3 3.97Å; V17-W90 HydrophobicContact CG2-CH2 3.94Å; V17-W90 HydrophobicContact CG2-CZ3 3.9Å
18R98.1Very high95.7Very high21 Ų2157 Ų578%0.07931%0.306CS..EExtended strand (participates in β ladder)trans-125159.3171.566179.7-168.7173.45.7112.7E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.18Å; R18-E26 IonicContact CZ-OE2 2.82Å; R18-E26 PolarHBondContact N-O 2.88Å; R18-E26 IonicContact NE-OE2 3.21Å; R18-E26 PolarHBondContact NE-OE2 3.39Å; R18-E26 IonicContact NH2-OE1 3.47Å; R18-E26 IonicContact NH2-OE2 2.75Å; R18-E26 PolarHBondContact NH2-OE2 2.78Å; R18-E26 PolarHBondContact O-N 3.08Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.4Å; R18-I28 HydrophobicContact CG-CD1 4.13Å; R18-I28 HydrophobicContact CG-CG1 4.07Å; R18-L44 VanDerWaalsContact NH2-CD2 3.31Å; R18-D70 IonicContact CZ-OD1 3.92Å; R18-D70 IonicContact NH1-OD1 3.73Å; R18-D70 PolarHBondContact NH1-OD1 3.14Å; R18-D70 IonicContact NH2-OD1 2.81Å; R18-A72 HydrophobicContact CB-CB 3.99Å; R18-L73 CarbonylContact C-O 3.5Å; R18-L73 WeakPolarHBondContact CA-O 3.19Å; R18-Y74 HydrophobicContact CB-CD1 3.85Å; R18-Y74 HydrophobicContact CB-CE1 3.79Å; R18-Y74 HydrophobicContact CB-CG 4.28Å; R18-Y74 HydrophobicContact CG-CE1 4.46Å
19Q98.4Very high96Very high67 Ų6754.3 Ų54.331%0.31329%0.292SS..EExtended strand (participates in β ladder)trans-135.1104174.3-167.3177.720.900109.7K23 L25 A72 L73 Y75Q19-K23 VanDerWaalsContact CG-O 3.3Å; Q19-K23 WeakPolarHBondContact CG-O 3.38Å; Q19-K23 PolarHBondContact NE2-O 2.79Å; Q19-L25 HydrophobicContact CB-CD2 4.1Å; Q19-L25 HydrophobicContact CG-CD2 4.44Å; Q19-A72 WeakPolarHBondContact O-CA 3.41Å; Q19-A72 VanDerWaalsContact O-CB 3.29Å; Q19-A72 WeakPolarHBondContact O-CB 3.13Å; Q19-L73 HydrophobicContact CB-CB 4.42Å; Q19-L73 PolarHBondContact N-O 3.08Å; Q19-L73 PolarHBondContact O-N 3.34Å; Q19-Y75 HydrophobicContact CB-CE2 4.03Å; Q19-Y75 PolarHBondContact OE1-OH 3.19Å
20A97.6Very high96.6Very high25 Ų2555 Ų5521%0.20730%0.295CS..  trans-70.5153.6172.900000110.6G22 K23 A72A20-G22 PolarHBondContact O-N 2.92Å; A20-K23 HydrophobicContact CB-CB 4.12Å; A20-K23 HydrophobicContact CB-CG 3.98Å; A20-K23 WeakPolarHBondContact O-CB 3.42Å; A20-K23 PolarHBondContact O-N 2.77Å; A20-A72 HydrophobicContact CB-CB 4.46Å
21P96.9Very high97Very high106 Ų10653.5 Ų53.569%0.68828%0.284SS*.THydrogen-bonded Turntrans-52.4126.3177-2734.9000112.2K23 T71P21-K23 PolarHBondContact O-N 2.82Å; P21-T71 VanDerWaalsContact CD-O 3.31Å; P21-T71 WeakPolarHBondContact CD-O 3.46Å
22G96.7Very high97.2Very high88 Ų8845.2 Ų45.291%0.90725%0.254SS*.THydrogen-bonded Turntrans7112.4-179.200000115.2A20A20-G22 PolarHBondContact O-N 2.92Å
23K96.9Very high97.3Very high147 Ų14742.4 Ų42.464%0.63925%0.247SC*.  trans-115.7162.7177.1-58.8-63.6-176.4178.40111.8Q19 A20 P21Q19-K23 VanDerWaalsContact CG-O 3.3Å; Q19-K23 WeakPolarHBondContact CG-O 3.38Å; Q19-K23 PolarHBondContact NE2-O 2.79Å; A20-K23 HydrophobicContact CB-CB 4.12Å; A20-K23 HydrophobicContact CB-CG 3.98Å; A20-K23 WeakPolarHBondContact O-CB 3.42Å; A20-K23 PolarHBondContact O-N 2.77Å; P21-K23 PolarHBondContact O-N 2.82Å
24G96.9Very high97.2Very high55 Ų5544.5 Ų44.557%0.56726%0.263SS*.  trans-73.4179.7170.200000112.4
25L97.2Very high97.2Very high98 Ų9846.8 Ų46.851%0.51328%0.279SS..EExtended strand (participates in β ladder)trans-67.8130.3172.3-64.6172.9000110V17 Q19 Y75 W90V17-L25 HydrophobicContact CG1-CB 3.86Å; V17-L25 HydrophobicContact CG1-CD2 3.95Å; V17-L25 HydrophobicContact CG1-CG 4.4Å; Q19-L25 HydrophobicContact CB-CD2 4.1Å; Q19-L25 HydrophobicContact CG-CD2 4.44Å; L25-Y75 HydrophobicContact CD2-CD2 4.36Å; L25-Y75 HydrophobicContact CD2-CE2 4.11Å; L25-W90 HydrophobicContact CD1-CH2 3.83Å; L25-W90 HydrophobicContact CD1-CZ2 4.37Å; L25-W90 HydrophobicContact CD1-CZ3 4.38Å
26E97.5Very high97.1Very high67 Ų6750.9 Ų50.931%0.31331%0.308SS..EExtended strand (participates in β ladder)trans-118119175.4-176.2-176.8-160.900108.7V17 R18 L44V17-E26 CarbonylContact C-O 3.53Å; V17-E26 WeakPolarHBondContact CA-O 3.47Å; V17-E26 WeakPolarHBondContact CG1-O 3.32Å; R18-E26 HydrophobicContact CG-CB 4.18Å; R18-E26 IonicContact CZ-OE2 2.82Å; R18-E26 PolarHBondContact N-O 2.88Å; R18-E26 IonicContact NE-OE2 3.21Å; R18-E26 PolarHBondContact NE-OE2 3.39Å; R18-E26 IonicContact NH2-OE1 3.47Å; R18-E26 IonicContact NH2-OE2 2.75Å; R18-E26 PolarHBondContact NH2-OE2 2.78Å; R18-E26 PolarHBondContact O-N 3.08Å; E26-L44 HydrophobicContact CG-CD1 4.34Å
27W97.7Very high97.1Very high68 Ų6853 Ų5326%0.25832%0.322SS..EExtended strand (participates in β ladder)trans-71.7132.8175.6-177.979.6000110.4S15 G29 E30 N39 T41 F87S15-W27 PolarHBondContact OG-NE1 3.18Å; W27-G29 VanDerWaalsContact CZ2-C 3.44Å; W27-G29 VanDerWaalsContact CZ2-CA 3.43Å; W27-E30 HydrophobicContact CH2-CG 4.39Å; W27-E30 HydrophobicContact CZ2-CB 3.89Å; W27-E30 HydrophobicContact CZ2-CG 3.62Å; W27-N39 HydrophobicContact CH2-CB 3.76Å; W27-N39 HydrophobicContact CZ2-CB 4.42Å; W27-T41 VanDerWaalsContact CE3-OG1 3.31Å; W27-T41 WeakPolarHBondContact O-CB 3.34Å; W27-T41 PolarHBondContact O-OG1 2.81Å; W27-F87 AromaticContact CD1-CZ 3.73Å
28I97.9Very high97Very high0 Ų055.9 Ų55.90%034%0.337CS..EExtended strand (participates in β ladder)trans-92.6-45.8180-58.2178.7000110.4W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.12Å; W16-I28 HydrophobicContact CB-CD1 4.23Å; W16-I28 WeakPolarHBondContact O-CB 3.49Å; W16-I28 PolarHBondContact O-N 2.6Å; R18-I28 HydrophobicContact CB-CD1 4.03Å; R18-I28 HydrophobicContact CB-CG1 4.4Å; R18-I28 HydrophobicContact CG-CD1 4.13Å; R18-I28 HydrophobicContact CG-CG1 4.07Å; I28-Y40 WeakPolarHBondContact O-CA 3.4Å; I28-T41 PolarHBondContact O-N 2.7Å; I28-L44 HydrophobicContact CB-CD1 4.41Å; I28-L44 HydrophobicContact CG1-CD1 4.15Å; I28-L44 HydrophobicContact CG2-CB 4.47Å; I28-L44 HydrophobicContact CG2-CD1 4.42Å; I28-F48 HydrophobicContact CG2-CB 4.12Å; I28-F48 HydrophobicContact CG2-CD2 3.66Å; I28-F48 HydrophobicContact CG2-CE2 4.34Å; I28-F48 HydrophobicContact CG2-CG 4Å; I28-L61 HydrophobicContact CD1-CD2 3.94Å; I28-L61 HydrophobicContact CG2-CD1 4.41Å; I28-Y74 HydrophobicContact CD1-CD1 3.67Å; I28-Y74 HydrophobicContact CD1-CE1 3.62Å
29G97.8Very high97Very high0 Ų058.1 Ų58.10%035%0.35CS..EExtended strand (participates in β ladder)trans162.4177.5-170.900000112.1S15 W16 W27 N39S15-G29 CarbonylContact C-O 3.54Å; S15-G29 WeakPolarHBondContact CA-O 3.34Å; W16-G29 PolarHBondContact N-O 2.82Å; W27-G29 VanDerWaalsContact CZ2-C 3.44Å; W27-G29 VanDerWaalsContact CZ2-CA 3.43Å; G29-N39 CarbonylContact C-O 3.44Å; G29-N39 WeakPolarHBondContact CA-O 3.45Å
30E97.5Very high97Very high16 Ų1657 Ų578%0.07534%0.344CS..EExtended strand (participates in β ladder)trans-152.1159.2179.769.3-170.8174.800112.6W13 M14 S15 W27 I38 N39 Y81W13-E30 HydrophobicContact CE3-CB 4.29Å; W13-E30 HydrophobicContact CE3-CG 3.53Å; W13-E30 HydrophobicContact CZ3-CG 3.73Å; M14-E30 CarbonylContact O-C 3.58Å; M14-E30 WeakPolarHBondContact O-CA 3.46Å; M14-E30 WeakPolarHBondContact O-CB 3.46Å; S15-E30 WeakPolarHBondContact OG-CB 3.24Å; S15-E30 PolarHBondContact OG-OE2 2.74Å; S15-E30 VanDerWaalsContact OG-OE2 3.13Å; W27-E30 HydrophobicContact CH2-CG 4.39Å; W27-E30 HydrophobicContact CZ2-CB 3.89Å; W27-E30 HydrophobicContact CZ2-CG 3.62Å; E30-I38 VanDerWaalsContact O-CA 3.3Å; E30-I38 WeakPolarHBondContact O-CA 2.97Å; E30-I38 VanDerWaalsContact O-CG2 3.26Å; E30-I38 WeakPolarHBondContact O-CG2 3.01Å; E30-N39 HydrophobicContact CG-CB 4.13Å; E30-N39 PolarHBondContact N-O 2.81Å; E30-N39 PolarHBondContact O-N 2.8Å; E30-N39 PolarHBondContact OE1-ND2 2.85Å; E30-Y81 PolarHBondContact OE1-OH 2.97Å; E30-Y81 VanDerWaalsContact OE1-OH 3.05Å; E30-Y81 PolarHBondContact OE2-OH 2.62Å
31I97.8Very high97Very high2 Ų257.3 Ų57.31%0.0134%0.343CS..EExtended strand (participates in β ladder)trans-126.2137.6178.1-174161.7000110.3W13 M14 I38 I50 R52W13-I31 CarbonylContact C-O 3.58Å; W13-I31 VanDerWaalsContact CA-O 3.25Å; W13-I31 WeakPolarHBondContact CA-O 3.34Å; M14-I31 HydrophobicContact CB-CG2 4.29Å; M14-I31 PolarHBondContact N-O 3.21Å; M14-I31 PolarHBondContact O-N 2.86Å; I31-I38 HydrophobicContact CB-CG1 4.4Å; I31-I38 HydrophobicContact CD1-CD1 4.06Å; I31-I38 HydrophobicContact CD1-CG1 4.01Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I31-I50 HydrophobicContact CB-CG2 3.7Å; I31-I50 HydrophobicContact CD1-CG2 4.48Å; I31-I50 HydrophobicContact CG2-CG2 3.58Å; I31-R52 HydrophobicContact CD1-CB 4.49Å; I31-R52 HydrophobicContact CD1-CG 3.85Å; I31-R52 HydrophobicContact CG1-CG 4.42Å
32N95.9Very high96.9Very high13 Ų1357.9 Ų57.97%0.0735%0.347CS..  trans-78.6166.4179.277.1-25.8000112.4W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.59Å; W13-N32 HydrophobicContact CE3-CB 3.72Å; W13-N32 HydrophobicContact CG-CB 4.34Å; W13-N32 HydrophobicContact CH2-CB 3.62Å; W13-N32 HydrophobicContact CZ2-CB 3.43Å; W13-N32 VanDerWaalsContact CZ2-CB 3.43Å; W13-N32 HydrophobicContact CZ3-CB 3.74Å; N32-D34 VanDerWaalsContact C-N 3.35Å; N32-D34 PolarHBondContact ND2-OD1 2.9Å; N32-D34 PolarHBondContact O-N 2.88Å; N32-D34 PolarHBondContact OD1-OD1 2.83Å; N32-D34 VanDerWaalsContact OD1-OD1 3.11Å; N32-S35 PolarHBondContact O-N 3.35Å; N32-S35 VanDerWaalsContact OD1-C 3.31Å; N32-S35 VanDerWaalsContact OD1-CA 3.27Å; N32-S35 WeakPolarHBondContact OD1-CA 3.22Å; N32-S35 PolarHBondContact OD1-N 2.88Å; N32-S36 PolarHBondContact ND2-OG 2.82Å; N32-S36 PolarHBondContact OD1-N 3.13Å; N32-T37 PolarHBondContact N-O 2.01Å; N32-T37 VanDerWaalsContact N-O 3.11Å; N32-T37 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact OD1-O 3.27Å; N32-T37 VanDerWaalsContact OD1-O 3.13Å; N32-R52 VanDerWaalsContact C-NH1 3.31Å; N32-R52 WeakPolarHBondContact O-CD 3.42Å; N32-R52 PolarHBondContact O-NH1 2.83Å
33P95.3Very high96.8Very high36 Ų3657.8 Ų57.823%0.23433%0.332CS..THydrogen-bonded Turntrans-43.7-48.6179.1-40.744.1000116.6S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.24Å; S10-P33 WeakPolarHBondContact O-CB 3.29Å; P33-R52 PolarHBondContact O-NE 2.62Å; P33-N54 PolarHBondContact O-ND2 2.85Å
34D94.4Very high96.6Very high108 Ų10851 Ų5158%0.57830%0.303SS*.THydrogen-bonded Turntrans-93.72.8-173.867.47.1000113.6N32 S36N32-D34 VanDerWaalsContact C-N 3.35Å; N32-D34 PolarHBondContact ND2-OD1 2.9Å; N32-D34 PolarHBondContact O-N 2.88Å; N32-D34 PolarHBondContact OD1-OD1 2.83Å; N32-D34 VanDerWaalsContact OD1-OD1 3.11Å; D34-S36 VanDerWaalsContact CG-OG 3.3Å; D34-S36 PolarHBondContact O-N 2.96Å; D34-S36 VanDerWaalsContact OD1-CB 3.24Å; D34-S36 WeakPolarHBondContact OD1-CB 3.45Å; D34-S36 PolarHBondContact OD1-N 3.34Å; D34-S36 PolarHBondContact OD1-OG 3.03Å; D34-S36 PolarHBondContact OD2-OG 2.82Å
35S95.9Very high96.5Very high51 Ų5154.4 Ų54.436%0.35730%0.302SS..SBendtrans64.210.4-177.8-41.60000115.4N32 T37 R52N32-S35 PolarHBondContact O-N 3.35Å; N32-S35 VanDerWaalsContact OD1-C 3.31Å; N32-S35 VanDerWaalsContact OD1-CA 3.27Å; N32-S35 WeakPolarHBondContact OD1-CA 3.22Å; N32-S35 PolarHBondContact OD1-N 2.88Å; S35-T37 VanDerWaalsContact C-N 3.32Å; S35-R52 VanDerWaalsContact OG-CD 3.23Å; S35-R52 WeakPolarHBondContact OG-CD 3.42Å; S35-R52 WeakPolarHBondContact OG-CG 2.98Å
36S96.4Very high96.4Very high86 Ų8655.5 Ų55.560%0.60131%0.308SS*.SBendtrans-74-23.6178.264.30000113.1N32 D34N32-S36 PolarHBondContact ND2-OG 2.82Å; N32-S36 PolarHBondContact OD1-N 3.13Å; D34-S36 VanDerWaalsContact CG-OG 3.3Å; D34-S36 PolarHBondContact O-N 2.96Å; D34-S36 VanDerWaalsContact OD1-CB 3.24Å; D34-S36 WeakPolarHBondContact OD1-CB 3.45Å; D34-S36 PolarHBondContact OD1-N 3.34Å; D34-S36 PolarHBondContact OD1-OG 3.03Å; D34-S36 PolarHBondContact OD2-OG 2.82Å
37T97.3Very high96.3Very high56 Ų5653.5 Ų53.534%0.34430%0.299SS..  trans-127.8130.7-177.6-55.10000110.9W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.83Å; W13-T37 HydrophobicContact CZ3-CG2 4.35Å; N32-T37 PolarHBondContact N-O 2.01Å; N32-T37 VanDerWaalsContact N-O 3.11Å; N32-T37 PolarHBondContact OD1-N 2.89Å; N32-T37 PolarHBondContact OD1-O 3.27Å; N32-T37 VanDerWaalsContact OD1-O 3.13Å; S35-T37 VanDerWaalsContact C-N 3.32Å
38I97.9Very high96.3Very high64 Ų6450.3 Ų50.333%0.32829%0.287SS..EExtended strand (participates in β ladder)trans-131.8121.4172.7-47.3174.7000108.7E30 I31 Y40 I50E30-I38 VanDerWaalsContact O-CA 3.3Å; E30-I38 WeakPolarHBondContact O-CA 2.97Å; E30-I38 VanDerWaalsContact O-CG2 3.26Å; E30-I38 WeakPolarHBondContact O-CG2 3.01Å; I31-I38 HydrophobicContact CB-CG1 4.4Å; I31-I38 HydrophobicContact CD1-CD1 4.06Å; I31-I38 HydrophobicContact CD1-CG1 4.01Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I38-Y40 HydrophobicContact CB-CE2 3.89Å; I38-Y40 HydrophobicContact CG2-CD2 3.93Å; I38-Y40 HydrophobicContact CG2-CE1 4.39Å; I38-Y40 HydrophobicContact CG2-CE2 3.21Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.48Å; I38-I50 WeakPolarHBondContact CD1-O 3.34Å; I38-I50 HydrophobicContact CG2-CB 4.03Å; I38-I50 HydrophobicContact CG2-CD1 4.29Å
39N97.3Very high96.2Very high67 Ų6754.1 Ų54.136%0.35831%0.306SS..EExtended strand (participates in β ladder)trans-101.1147.9174.5-60-40.1000109.6W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.76Å; W27-N39 HydrophobicContact CZ2-CB 4.42Å; G29-N39 CarbonylContact C-O 3.44Å; G29-N39 WeakPolarHBondContact CA-O 3.45Å; E30-N39 HydrophobicContact CG-CB 4.13Å; E30-N39 PolarHBondContact N-O 2.81Å; E30-N39 PolarHBondContact O-N 2.8Å; E30-N39 PolarHBondContact OE1-ND2 2.85Å
40Y97.6Very high96.2Very high45 Ų4554.2 Ų54.218%0.17631%0.307CS..EExtended strand (participates in β ladder)trans-138.9151.9-180-70.9-88.2000110.7I28 I38 P42 K45 F48 I50I28-Y40 WeakPolarHBondContact O-CA 3.4Å; I38-Y40 HydrophobicContact CB-CE2 3.89Å; I38-Y40 HydrophobicContact CG2-CD2 3.93Å; I38-Y40 HydrophobicContact CG2-CE1 4.39Å; I38-Y40 HydrophobicContact CG2-CE2 3.21Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.48Å; Y40-P42 WeakPolarHBondContact O-CD 3.4Å; Y40-K45 HydrophobicContact CD1-CB 4.48Å; Y40-K45 HydrophobicContact CD2-CD 4.33Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CE2-CG 4.47Å; Y40-K45 HydrophobicContact CG-CB 4.1Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; Y40-F48 WeakPolarHBondContact CE1-O 3.38Å; Y40-I50 HydrophobicContact CD1-CD1 4.22Å; Y40-I50 HydrophobicContact CE1-CB 4.48Å; Y40-I50 HydrophobicContact CE1-CD1 3.76Å; Y40-I50 HydrophobicContact CE1-CG1 3.79Å; Y40-I50 PolarHBondContact OH-N 2.89Å
41T97.2Very high96.2Very high30 Ų3055.7 Ų55.718%0.18432%0.319CS..  trans-64.8123.5156.4-67.30000108.5W27 I28 S43 L44 K45W27-T41 VanDerWaalsContact CE3-OG1 3.31Å; W27-T41 WeakPolarHBondContact O-CB 3.34Å; W27-T41 PolarHBondContact O-OG1 2.81Å; I28-T41 PolarHBondContact O-N 2.7Å; T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.45Å; T41-S43 PolarHBondContact O-N 2.87Å; T41-S43 VanDerWaalsContact O-N 3.13Å; T41-L44 HydrophobicContact CG2-CD1 4.29Å; T41-L44 HydrophobicContact CG2-CG 4.16Å; T41-L44 PolarHBondContact O-N 3.33Å; T41-K45 PolarHBondContact O-N 3.02Å
42P96.1Very high96.2Very high119 Ų11956.9 Ų56.977%0.77332%0.323SS*.THydrogen-bonded Turntrans-54.1-38.9-171.1-30.736000114.7Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.4Å; P42-L44 PolarHBondContact O-N 3.45Å
43S93.5Very high96.1Very high86 Ų8658.5 Ų58.560%0.60133%0.332SS*.THydrogen-bonded Turntrans-69.1-15.6179.354.50000114.3T41T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.45Å; T41-S43 PolarHBondContact O-N 2.87Å; T41-S43 VanDerWaalsContact O-N 3.13Å
44L94.6Very high96Very high4 Ų459.8 Ų59.82%0.02134%0.337CS..THydrogen-bonded Turntrans-109.9-13.6-173.6-57.7-175.4000113.3R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.31Å; E26-L44 HydrophobicContact CG-CD1 4.34Å; I28-L44 HydrophobicContact CB-CD1 4.41Å; I28-L44 HydrophobicContact CG1-CD1 4.15Å; I28-L44 HydrophobicContact CG2-CB 4.47Å; I28-L44 HydrophobicContact CG2-CD1 4.42Å; T41-L44 HydrophobicContact CG2-CD1 4.29Å; T41-L44 HydrophobicContact CG2-CG 4.16Å; T41-L44 PolarHBondContact O-N 3.33Å; P42-L44 PolarHBondContact O-N 3.45Å; L44-D46 VanDerWaalsContact C-N 3.26Å; L44-D46 PolarHBondContact O-N 3.18Å; L44-K47 PolarHBondContact O-N 3.4Å; L44-F48 HydrophobicContact CB-CD2 3.95Å; L44-F48 HydrophobicContact CB-CE2 4.14Å; L44-F48 HydrophobicContact CD2-CE2 4.28Å; L44-F48 WeakPolarHBondContact O-CD2 3.33Å; L44-F48 PolarHBondContact O-N 3.27Å
45K93.8Very high96Very high126 Ų12659.5 Ų59.555%0.54835%0.35SS..THydrogen-bonded Turntrans-55.8-35.3-175.3-175.6177.2178.6-179.20113.9Y40 T41 K47Y40-K45 HydrophobicContact CD1-CB 4.48Å; Y40-K45 HydrophobicContact CD2-CD 4.33Å; Y40-K45 HydrophobicContact CD2-CG 3.95Å; Y40-K45 HydrophobicContact CE2-CG 4.47Å; Y40-K45 HydrophobicContact CG-CB 4.1Å; Y40-K45 HydrophobicContact CG-CG 3.96Å; T41-K45 PolarHBondContact O-N 3.02Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 3.25Å
46D94.5Very high95.9Very high121 Ų12163.5 Ų63.565%0.64736%0.361SS*.THydrogen-bonded Turntrans-80.7-11.1-177.9-68.3-25.4000113.7L44 K65L44-D46 VanDerWaalsContact C-N 3.26Å; L44-D46 PolarHBondContact O-N 3.18Å; D46-K65 WeakPolarHBondContact O-CD 3.33Å
47K96.1Very high95.8Very high26 Ų2661.1 Ų61.111%0.11334%0.341CS..THydrogen-bonded Turntrans-98.8-30.3-176.2-60.2-175.1175-165.60112.8L44 K45 S64 E69 D70L44-K47 PolarHBondContact O-N 3.4Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 3.25Å; K47-S64 PolarHBondContact O-N 2.92Å; K47-S64 PolarHBondContact O-OG 3.13Å; K47-E69 IonicContact NZ-OE1 2.7Å; K47-E69 PolarHBondContact NZ-OE1 2.9Å; K47-D70 WeakPolarHBondContact CD-OD2 3.37Å; K47-D70 IonicContact NZ-OD1 2.85Å; K47-D70 PolarHBondContact NZ-OD1 2.69Å; K47-D70 IonicContact NZ-OD2 3.76Å; K47-D70 PolarHBondContact NZ-OD2 2.91Å
48F96.8Very high95.7Very high1 Ų159.1 Ų59.10%0.00433%0.329CS..EExtended strand (participates in β ladder)trans-125.6141.2-170.8-56.8-70.6000112.1I28 Y40 L44 L61 Q62 M63 V66 Y74I28-F48 HydrophobicContact CG2-CB 4.12Å; I28-F48 HydrophobicContact CG2-CD2 3.66Å; I28-F48 HydrophobicContact CG2-CE2 4.34Å; I28-F48 HydrophobicContact CG2-CG 4Å; Y40-F48 WeakPolarHBondContact CE1-O 3.38Å; L44-F48 HydrophobicContact CB-CD2 3.95Å; L44-F48 HydrophobicContact CB-CE2 4.14Å; L44-F48 HydrophobicContact CD2-CE2 4.28Å; L44-F48 WeakPolarHBondContact O-CD2 3.33Å; L44-F48 PolarHBondContact O-N 3.27Å; F48-L61 HydrophobicContact CB-CD1 3.8Å; F48-L61 HydrophobicContact CD1-CD1 4.27Å; F48-L61 HydrophobicContact CD1-CD2 4.17Å; F48-L61 HydrophobicContact CD1-CG 4.17Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; F48-Q62 CarbonylContact C-O 3.55Å; F48-Q62 WeakPolarHBondContact CA-O 3.39Å; F48-M63 HydrophobicContact CD1-CB 4.37Å; F48-M63 HydrophobicContact CD1-CG 3.8Å; F48-M63 HydrophobicContact CE1-CB 4.38Å; F48-M63 HydrophobicContact CE1-CE 4.02Å; F48-M63 HydrophobicContact CE1-CG 3.78Å; F48-M63 HydrophobicContact CE1-SD 4.16Å; F48-V66 HydrophobicContact CE1-CG1 3.8Å; F48-V66 HydrophobicContact CZ-CG1 4.17Å; F48-Y74 AromaticContact CE1-CE1 3.88Å; F48-Y74 HydrophobicContact CE1-CE1 3.88Å; F48-Y74 AromaticContact CZ-CE1 3.92Å; F48-Y74 HydrophobicContact CZ-CE1 3.92Å
49I97Very high95.7Very high79 Ų7956 Ų5641%0.40531%0.313SS..EExtended strand (participates in β ladder)trans-120118.4172.6-58.4167.2000107.4Q62I49-Q62 HydrophobicContact CB-CB 4.21Å; I49-Q62 PolarHBondContact N-O 3.44Å; I49-Q62 PolarHBondContact O-N 3.33Å
50I97.9Very high95.7Very high3 Ų356.1 Ų56.12%0.01531%0.309CS..EExtended strand (participates in β ladder)trans-91.3134.3175.1-57.8171.6000108.6I31 I38 Y40 Y60 L61I31-I50 HydrophobicContact CB-CG2 3.7Å; I31-I50 HydrophobicContact CD1-CG2 4.48Å; I31-I50 HydrophobicContact CG2-CG2 3.58Å; I38-I50 WeakPolarHBondContact CD1-O 3.34Å; I38-I50 HydrophobicContact CG2-CB 4.03Å; I38-I50 HydrophobicContact CG2-CD1 4.29Å; Y40-I50 HydrophobicContact CD1-CD1 4.22Å; Y40-I50 HydrophobicContact CE1-CB 4.48Å; Y40-I50 HydrophobicContact CE1-CD1 3.76Å; Y40-I50 HydrophobicContact CE1-CG1 3.79Å; Y40-I50 PolarHBondContact OH-N 2.89Å; I50-Y60 WeakPolarHBondContact CA-O 3.49Å; I50-L61 HydrophobicContact CG1-CD1 3.7Å
51S97.5Very high95.7Very high47 Ų4755 Ų5533%0.32931%0.306SS..EExtended strand (participates in β ladder)trans-147.8175.9173.664.30000110.3Y60S51-Y60 PolarHBondContact N-O 2.6Å; S51-Y60 PolarHBondContact O-N 3.02Å
52R96.4Very high95.7Very high27 Ų2759 Ų5910%0.10232%0.322CS..EExtended strand (participates in β ladder)trans-151.1151.5-17960.6-172.9-61.3152.914.1111.6S9 S10 Y12 I31 N32 P33 S35 N54S9-R52 PolarHBondContact O-NH2 3.33Å; S10-R52 VanDerWaalsContact CA-NH2 3.26Å; Y12-R52 PolarHBondContact O-NH1 3.49Å; I31-R52 HydrophobicContact CD1-CB 4.49Å; I31-R52 HydrophobicContact CD1-CG 3.85Å; I31-R52 HydrophobicContact CG1-CG 4.42Å; N32-R52 VanDerWaalsContact C-NH1 3.31Å; N32-R52 WeakPolarHBondContact O-CD 3.42Å; N32-R52 PolarHBondContact O-NH1 2.83Å; P33-R52 PolarHBondContact O-NE 2.62Å; S35-R52 VanDerWaalsContact OG-CD 3.23Å; S35-R52 WeakPolarHBondContact OG-CD 3.42Å; S35-R52 WeakPolarHBondContact OG-CG 2.98Å; R52-N54 PolarHBondContact NE-OD1 2.63Å; R52-N54 PolarHBondContact NH2-OD1 3.05Å
53D95.1Very high95.7Very high46 Ų4656 Ų5625%0.24630%0.298CS..EExtended strand (participates in β ladder)trans-120.6104.8168.6-176.2-21.3000107.9A55 K56 N57 T58 Y60D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 2.8Å; D53-K56 HydrophobicContact CB-CB 4.18Å; D53-K56 HydrophobicContact CB-CG 4.5Å; D53-K56 CarbonylContact O-C 3.54Å; D53-K56 PolarHBondContact O-N 2.96Å; D53-K56 PolarHBondContact OD1-N 2.98Å; D53-K56 VanDerWaalsContact OD1-N 3.13Å; D53-K56 WeakPolarHBondContact OD2-CD 3.47Å; D53-K56 WeakPolarHBondContact OD2-CE 3.45Å; D53-K56 VanDerWaalsContact OD2-CG 3.31Å; D53-K56 WeakPolarHBondContact OD2-CG 3.45Å; D53-K56 IonicContact OD2-NZ 2.74Å; D53-N57 PolarHBondContact O-N 2.91Å; D53-T58 PolarHBondContact N-O 3.42Å; D53-T58 PolarHBondContact O-N 2.72Å; D53-Y60 HydrophobicContact CB-CE2 3.68Å
54N93.6Very high95.6Very high63 Ų6355 Ų5534%0.33729%0.291SS..THydrogen-bonded Turntrans-70.8-30.5-178.3-74.6-15.9000112.2P33 R52 K56 N57P33-N54 PolarHBondContact O-ND2 2.85Å; R52-N54 PolarHBondContact NE-OD1 2.63Å; R52-N54 PolarHBondContact NH2-OD1 3.05Å; N54-K56 PolarHBondContact O-N 2.97Å; N54-N57 PolarHBondContact O-N 3.05Å
55A92.9Very high95.5Very high103 Ų10361.4 Ų61.485%0.85132%0.319SS*.THydrogen-bonded Turntrans-66.5-28.617600000111.5D53D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 2.8Å
56K94.2Very high95.6Very high135 Ų13557.6 Ų57.659%0.58731%0.306SS*.THydrogen-bonded Turntrans-98.53.8175.8-62-177.9-166.81660114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.18Å; D53-K56 HydrophobicContact CB-CG 4.5Å; D53-K56 CarbonylContact O-C 3.54Å; D53-K56 PolarHBondContact O-N 2.96Å; D53-K56 PolarHBondContact OD1-N 2.98Å; D53-K56 VanDerWaalsContact OD1-N 3.13Å; D53-K56 WeakPolarHBondContact OD2-CD 3.47Å; D53-K56 WeakPolarHBondContact OD2-CE 3.45Å; D53-K56 VanDerWaalsContact OD2-CG 3.31Å; D53-K56 WeakPolarHBondContact OD2-CG 3.45Å; D53-K56 IonicContact OD2-NZ 2.74Å; N54-K56 PolarHBondContact O-N 2.97Å; K56-T58 PolarHBondContact O-N 2.91Å; K56-T58 VanDerWaalsContact O-N 3.15Å; K56-T58 PolarHBondContact O-OG1 2.69Å
57N94.1Very high95.6Very high36 Ų3659.4 Ų59.419%0.19330%0.304CS..THydrogen-bonded Turntrans51.138-176.8-159.932.8000113.4A4 F7 S9 D53 N54A4-N57 PolarHBondContact N-O 3.33Å; A4-N57 PolarHBondContact O-ND2 2.92Å; F7-N57 PolarHBondContact O-ND2 2.92Å; S9-N57 WeakPolarHBondContact CA-OD1 3.35Å; S9-N57 WeakPolarHBondContact CB-OD1 3.4Å; S9-N57 PolarHBondContact N-OD1 3.22Å; S9-N57 PolarHBondContact OG-O 3.38Å; S9-N57 PolarHBondContact OG-OD1 3.06Å; D53-N57 PolarHBondContact O-N 2.91Å; N54-N57 PolarHBondContact O-N 3.05Å
58T95.9Very high95.6Very high13 Ų1361.7 Ų61.78%0.0832%0.323CS..EExtended strand (participates in β ladder)trans-134.4113-166.6-61.60000111.8D53 K56 Y60D53-T58 PolarHBondContact N-O 3.42Å; D53-T58 PolarHBondContact O-N 2.72Å; K56-T58 PolarHBondContact O-N 2.91Å; K56-T58 VanDerWaalsContact O-N 3.15Å; K56-T58 PolarHBondContact O-OG1 2.69Å; T58-Y60 HydrophobicContact CG2-CD1 4.48Å; T58-Y60 HydrophobicContact CG2-CD2 4.41Å; T58-Y60 HydrophobicContact CG2-CE1 3.86Å; T58-Y60 HydrophobicContact CG2-CE2 3.79Å; T58-Y60 VanDerWaalsContact CG2-CZ 3.46Å; T58-Y60 VanDerWaalsContact O-CD2 3.29Å; T58-Y60 WeakPolarHBondContact O-CD2 3.05Å; T58-Y60 WeakPolarHBondContact O-CE2 3.38Å
59P96.6Very high95.5Very high0 Ų067.1 Ų67.10%035%0.349CS..EExtended strand (participates in β ladder)trans-72.2153.7160.425.7-37.6000113.8S1 C2 M14 W16S1-P59 CarbonylContact C-O 3.58Å; S1-P59 WeakPolarHBondContact CA-O 3.31Å; C2-P59 HydrophobicContact CB-CG 4.18Å; C2-P59 PolarHBondContact N-O 3.24Å; C2-P59 WeakPolarHBondContact O-CD 3.3Å; C2-P59 WeakPolarHBondContact O-CG 3.14Å; M14-P59 HydrophobicContact CB-CB 3.97Å; M14-P59 HydrophobicContact CB-CG 4.05Å; M14-P59 HydrophobicContact CE-CG 4.02Å; M14-P59 HydrophobicContact CG-CB 4.28Å; M14-P59 HydrophobicContact CG-CG 4.01Å; W16-P59 HydrophobicContact CZ2-CB 4.46Å
60Y97.9Very high95.5Very high69 Ų6963.3 Ų63.327%0.27133%0.329SS..EExtended strand (participates in β ladder)trans-131.1148179.6-58.5-93.1000111S1 W16 I50 S51 D53 T58S1-Y60 VanDerWaalsContact CB-CD1 3.49Å; S1-Y60 VanDerWaalsContact CB-CE1 3.49Å; W16-Y60 PolarHBondContact NE1-O 2.75Å; I50-Y60 WeakPolarHBondContact CA-O 3.49Å; S51-Y60 PolarHBondContact N-O 2.6Å; S51-Y60 PolarHBondContact O-N 3.02Å; D53-Y60 HydrophobicContact CB-CE2 3.68Å; T58-Y60 HydrophobicContact CG2-CD1 4.48Å; T58-Y60 HydrophobicContact CG2-CD2 4.41Å; T58-Y60 HydrophobicContact CG2-CE1 3.86Å; T58-Y60 HydrophobicContact CG2-CE2 3.79Å; T58-Y60 VanDerWaalsContact CG2-CZ 3.46Å; T58-Y60 VanDerWaalsContact O-CD2 3.29Å; T58-Y60 WeakPolarHBondContact O-CD2 3.05Å; T58-Y60 WeakPolarHBondContact O-CE2 3.38Å
61L98.3Very high95.5Very high21 Ų2164.8 Ų64.811%0.1134%0.338CS..EExtended strand (participates in β ladder)trans-126108.1169-173.970.8000106.6W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.24Å; W16-L61 HydrophobicContact CB-CD2 4.3Å; W16-L61 HydrophobicContact CD2-CB 3.62Å; W16-L61 HydrophobicContact CD2-CD1 4.32Å; W16-L61 HydrophobicContact CD2-CD2 3.95Å; W16-L61 HydrophobicContact CD2-CG 4.19Å; W16-L61 HydrophobicContact CE3-CB 3.93Å; W16-L61 HydrophobicContact CE3-CD2 3.83Å; W16-L61 HydrophobicContact CE3-CG 4.45Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.94Å; W16-L61 HydrophobicContact CG-CD2 4.15Å; W16-L61 HydrophobicContact CG-CG 4.32Å; W16-L61 HydrophobicContact CH2-CB 4.07Å; W16-L61 HydrophobicContact CZ2-CB 3.77Å; W16-L61 HydrophobicContact CZ3-CB 4.14Å; W16-L61 HydrophobicContact CZ3-CD2 4.47Å; I28-L61 HydrophobicContact CD1-CD2 3.94Å; I28-L61 HydrophobicContact CG2-CD1 4.41Å; F48-L61 HydrophobicContact CB-CD1 3.8Å; F48-L61 HydrophobicContact CD1-CD1 4.27Å; F48-L61 HydrophobicContact CD1-CD2 4.17Å; F48-L61 HydrophobicContact CD1-CG 4.17Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; I50-L61 HydrophobicContact CG1-CD1 3.7Å; L61-M63 HydrophobicContact CD2-CE 3.72Å; L61-M63 HydrophobicContact CG-CE 4.48Å; L61-Y74 HydrophobicContact CD2-CD1 3.84Å; L61-Y74 HydrophobicContact CD2-CE1 4.27Å
62Q98Very high95.5Very high114 Ų11462.7 Ų62.753%0.53332%0.324SS..EExtended strand (participates in β ladder)trans-89.7128.8172.8177.2178.6-10.400108.7F48 I49F48-Q62 CarbonylContact C-O 3.55Å; F48-Q62 WeakPolarHBondContact CA-O 3.39Å; I49-Q62 HydrophobicContact CB-CB 4.21Å; I49-Q62 PolarHBondContact N-O 3.44Å; I49-Q62 PolarHBondContact O-N 3.33Å
63M96.1Very high95.6Very high56 Ų5664.2 Ų64.228%0.27633%0.334SS..EExtended strand (participates in β ladder)trans-105.5118.2-179.3-58.2-172.7169.600108.2F48 L61 V66 Y74 V96F48-M63 HydrophobicContact CD1-CB 4.37Å; F48-M63 HydrophobicContact CD1-CG 3.8Å; F48-M63 HydrophobicContact CE1-CB 4.38Å; F48-M63 HydrophobicContact CE1-CE 4.02Å; F48-M63 HydrophobicContact CE1-CG 3.78Å; F48-M63 HydrophobicContact CE1-SD 4.16Å; L61-M63 HydrophobicContact CD2-CE 3.72Å; L61-M63 HydrophobicContact CG-CE 4.48Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.35Å; M63-V66 HydrophobicContact SD-CG1 4.42Å; M63-Y74 HydrophobicContact CE-CD1 3.37Å; M63-Y74 HydrophobicContact CE-CD2 3.92Å; M63-Y74 HydrophobicContact CE-CE1 3.33Å; M63-Y74 HydrophobicContact CE-CE2 3.9Å; M63-Y74 HydrophobicContact CE-CG 3.67Å; M63-V96 HydrophobicContact CE-CG2 4.1Å; M63-V96 HydrophobicContact SD-CG1 4.02Å; M63-V96 HydrophobicContact SD-CG2 4.3Å
64S91.3Very high95.8Very high65 Ų6562.2 Ų62.246%0.45532%0.323SS..SBendtrans-118.9-43.9-172.157.70000113.7K47K47-S64 PolarHBondContact O-N 2.92Å; K47-S64 PolarHBondContact O-OG 3.13Å
65K92Very high96Very high139 Ų13961 Ų6160%0.60431%0.314SS*.SBendtrans-116.939.2-177.4-57.8-177.4-171.2166.70112.3D46D46-K65 WeakPolarHBondContact O-CD 3.33Å
66V95.1Very high96.2Very high45 Ų4556.6 Ų56.627%0.27328%0.277SS..  trans-71.8148.1179.7-69.10000111.8F48 M63 D70 V98F48-V66 HydrophobicContact CE1-CG1 3.8Å; F48-V66 HydrophobicContact CZ-CG1 4.17Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.35Å; M63-V66 HydrophobicContact SD-CG1 4.42Å; V66-D70 WeakPolarHBondContact CA-OD2 3.36Å; V66-D70 HydrophobicContact CB-CB 4.16Å; V66-D70 HydrophobicContact CG1-CB 4.21Å; V66-V98 HydrophobicContact CB-CG2 4.26Å; V66-V98 HydrophobicContact CG2-CG1 4.45Å; V66-V98 HydrophobicContact CG2-CG2 4.04Å
67R95.5Very high96.4Very high159 Ų15950.3 Ų50.360%0.625%0.25SC*.  trans-125.8173.3178.3-63.4177.3-175.2-174.5-1109.4E69 D70 V98R67-E69 HydrophobicContact CB-CG 3.94Å; R67-E69 PolarHBondContact O-N 2.77Å; R67-D70 PolarHBondContact N-OD2 2.97Å; R67-D70 WeakPolarHBondContact O-CB 3.49Å; R67-D70 PolarHBondContact O-N 3Å; R67-V98 WeakPolarHBondContact O-CB 3.24Å
68S95.9Very high96.4Very high74 Ų7450.3 Ų50.352%0.51725%0.247SC..G310 helixtrans-55.7-34.9179.7530000113.5D70 T71 V98S68-D70 PolarHBondContact O-N 3.14Å; S68-T71 VanDerWaalsContact O-CB 3.31Å; S68-T71 WeakPolarHBondContact O-CB 3.26Å; S68-T71 PolarHBondContact O-N 2.89Å; S68-T71 VanDerWaalsContact O-N 3.11Å; S68-T71 PolarHBondContact O-OG1 3.05Å; S68-V98 WeakPolarHBondContact CA-O 3.27Å
69E94.3Very high96.3Very high115 Ų11549.9 Ų49.954%0.53725%0.245SC..G310 helixtrans-61.3-18.7173.368-163.5-15500114.4K47 R67 T71K47-E69 IonicContact NZ-OE1 2.7Å; K47-E69 PolarHBondContact NZ-OE1 2.9Å; R67-E69 HydrophobicContact CB-CG 3.94Å; R67-E69 PolarHBondContact O-N 2.77Å; E69-T71 VanDerWaalsContact C-N 3.27Å
70D96.4Very high96Very high0 Ų051.7 Ų51.70%026%0.256CS..G310 helixtrans-88.25.3177.6-56.9-57.3000112.2R18 K47 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 3.92Å; R18-D70 IonicContact NH1-OD1 3.73Å; R18-D70 PolarHBondContact NH1-OD1 3.14Å; R18-D70 IonicContact NH2-OD1 2.81Å; K47-D70 WeakPolarHBondContact CD-OD2 3.37Å; K47-D70 IonicContact NZ-OD1 2.85Å; K47-D70 PolarHBondContact NZ-OD1 2.69Å; K47-D70 IonicContact NZ-OD2 3.76Å; K47-D70 PolarHBondContact NZ-OD2 2.91Å; V66-D70 WeakPolarHBondContact CA-OD2 3.36Å; V66-D70 HydrophobicContact CB-CB 4.16Å; V66-D70 HydrophobicContact CG1-CB 4.21Å; R67-D70 PolarHBondContact N-OD2 2.97Å; R67-D70 WeakPolarHBondContact O-CB 3.49Å; R67-D70 PolarHBondContact O-N 3Å; S68-D70 PolarHBondContact O-N 3.14Å; D70-A72 PolarHBondContact O-N 3.13Å; D70-Y74 WeakPolarHBondContact O-CE2 3.19Å; D70-Y74 PolarHBondContact O-OH 3.04Å
71T97.8Very high95.3Very high33 Ų3353.8 Ų53.820%0.20226%0.264CS..  trans-61.9117.6170.3-670000110.3P21 S68 E69 V96 T97 V98P21-T71 VanDerWaalsContact CD-O 3.31Å; P21-T71 WeakPolarHBondContact CD-O 3.46Å; S68-T71 VanDerWaalsContact O-CB 3.31Å; S68-T71 WeakPolarHBondContact O-CB 3.26Å; S68-T71 PolarHBondContact O-N 2.89Å; S68-T71 VanDerWaalsContact O-N 3.11Å; S68-T71 PolarHBondContact O-OG1 3.05Å; E69-T71 VanDerWaalsContact C-N 3.27Å; T71-V96 WeakPolarHBondContact CA-O 3.3Å; T71-T97 HydrophobicContact CG2-CG2 4.29Å; T71-V98 PolarHBondContact OG1-N 3.11Å; T71-V98 PolarHBondContact OG1-O 3.15Å
72A98.3Very high94.4Very high4 Ų455.4 Ų55.43%0.03329%0.286CS..EExtended strand (participates in β ladder)trans-164.1167.5-174.300000112.2R18 Q19 A20 D70 Y74 V96R18-A72 HydrophobicContact CB-CB 3.99Å; Q19-A72 WeakPolarHBondContact O-CA 3.41Å; Q19-A72 VanDerWaalsContact O-CB 3.29Å; Q19-A72 WeakPolarHBondContact O-CB 3.13Å; A20-A72 HydrophobicContact CB-CB 4.46Å; D70-A72 PolarHBondContact O-N 3.13Å; A72-Y74 HydrophobicContact CB-CD2 4.2Å; A72-Y74 HydrophobicContact CB-CE2 3.68Å; A72-Y74 VanDerWaalsContact O-CD2 3.32Å; A72-Y74 WeakPolarHBondContact O-CD2 3.39Å; A72-V96 PolarHBondContact N-O 3.31Å; A72-V96 VanDerWaalsContact N-O 3.09Å; A72-V96 PolarHBondContact O-N 3.32Å
73L98.6Very high93.3Very high59 Ų5961.8 Ų61.831%0.30931%0.307SS..EExtended strand (participates in β ladder)trans-78.1131.6156.9-79.4162.7000109R18 Q19 Y75 T94 T95R18-L73 CarbonylContact C-O 3.5Å; R18-L73 WeakPolarHBondContact CA-O 3.19Å; Q19-L73 HydrophobicContact CB-CB 4.42Å; Q19-L73 PolarHBondContact N-O 3.08Å; Q19-L73 PolarHBondContact O-N 3.34Å; L73-Y75 HydrophobicContact CB-CE2 3.71Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.29Å; L73-T94 WeakPolarHBondContact CA-O 3.13Å; L73-T95 WeakPolarHBondContact CD2-OG1 3.4Å
74Y98.6Very high92.5Very high4 Ų465.1 Ų65.12%0.01633%0.326CS..EExtended strand (participates in β ladder)trans-114.4128.6179-72.8-99.3000110.2R18 I28 F48 L61 M63 D70 A72 G93 T94 V96R18-Y74 HydrophobicContact CB-CD1 3.85Å; R18-Y74 HydrophobicContact CB-CE1 3.79Å; R18-Y74 HydrophobicContact CB-CG 4.28Å; R18-Y74 HydrophobicContact CG-CE1 4.46Å; I28-Y74 HydrophobicContact CD1-CD1 3.67Å; I28-Y74 HydrophobicContact CD1-CE1 3.62Å; F48-Y74 AromaticContact CE1-CE1 3.88Å; F48-Y74 HydrophobicContact CE1-CE1 3.88Å; F48-Y74 AromaticContact CZ-CE1 3.92Å; F48-Y74 HydrophobicContact CZ-CE1 3.92Å; L61-Y74 HydrophobicContact CD2-CD1 3.84Å; L61-Y74 HydrophobicContact CD2-CE1 4.27Å; M63-Y74 HydrophobicContact CE-CD1 3.37Å; M63-Y74 HydrophobicContact CE-CD2 3.92Å; M63-Y74 HydrophobicContact CE-CE1 3.33Å; M63-Y74 HydrophobicContact CE-CE2 3.9Å; M63-Y74 HydrophobicContact CE-CG 3.67Å; D70-Y74 WeakPolarHBondContact O-CE2 3.19Å; D70-Y74 PolarHBondContact O-OH 3.04Å; A72-Y74 HydrophobicContact CB-CD2 4.2Å; A72-Y74 HydrophobicContact CB-CE2 3.68Å; A72-Y74 VanDerWaalsContact O-CD2 3.32Å; A72-Y74 WeakPolarHBondContact O-CD2 3.39Å; Y74-G93 CarbonylContact O-C 3.56Å; Y74-G93 VanDerWaalsContact O-CA 3.24Å; Y74-G93 WeakPolarHBondContact O-CA 3.38Å; Y74-T94 PolarHBondContact N-O 3Å; Y74-T94 PolarHBondContact O-N 3.13Å; Y74-V96 HydrophobicContact CD2-CB 3.79Å; Y74-V96 HydrophobicContact CD2-CG2 3.7Å; Y74-V96 HydrophobicContact CE2-CB 3.74Å; Y74-V96 HydrophobicContact CE2-CG2 4.11Å; Y74-V96 HydrophobicContact CG-CG2 4.43Å
75Y98.6Very high92.1Very high36 Ų3669 Ų6914%0.14133%0.331CS..EExtended strand (participates in β ladder)trans-119.8142.8-177.9-52.2-90.1000109.7W16 V17 Q19 L25 L73 W90W16-Y75 WeakPolarHBondContact CA-O 3.03Å; V17-Y75 PolarHBondContact N-O 3Å; V17-Y75 PolarHBondContact O-N 2.58Å; Q19-Y75 HydrophobicContact CB-CE2 4.03Å; Q19-Y75 PolarHBondContact OE1-OH 3.19Å; L25-Y75 HydrophobicContact CD2-CD2 4.36Å; L25-Y75 HydrophobicContact CD2-CE2 4.11Å; L73-Y75 HydrophobicContact CB-CE2 3.71Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.29Å; Y75-W90 HydrophobicContact CG-CE3 4.29Å; Y75-W90 HydrophobicContact CG-CZ3 4.42Å
76C97.6Very high92.1Very high12 Ų1268.4 Ų68.48%0.08133%0.325CS..EExtended strand (participates in β ladder)trans-92.5146.9156.753.30000108.8C2 S15 W16 G91C2-C76 HydrophobicContact CB-CB 3.37Å; C2-C76 WeakPolarHBondContact CB-SG 3.47Å; C2-C76 WeakPolarHBondContact SG-CB 3.25Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.06Å; S15-C76 CarbonylContact O-C 3.58Å; S15-C76 WeakPolarHBondContact O-CA 3.25Å; W16-C76 HydrophobicContact CE3-CB 4.33Å; W16-C76 HydrophobicContact CH2-CB 4.23Å; W16-C76 HydrophobicContact CZ2-CB 4.47Å; W16-C76 HydrophobicContact CZ3-CB 4.17Å; C76-G91 PolarHBondContact O-N 3.07Å
77A97.3Very high92.1Very high2 Ų267.9 Ų67.92%0.01732%0.32CS..EExtended strand (participates in β ladder)trans-144151.717700000111.4S15 P79 F87 V89 W90S15-A77 PolarHBondContact N-O 2.73Å; S15-A77 PolarHBondContact O-N 3Å; A77-P79 WeakPolarHBondContact O-CD 3.15Å; A77-F87 HydrophobicContact CB-CB 4.17Å; A77-F87 HydrophobicContact CB-CD1 3.56Å; A77-F87 HydrophobicContact CB-CD2 4.48Å; A77-F87 HydrophobicContact CB-CE1 4Å; A77-F87 HydrophobicContact CB-CG 3.83Å; A77-V89 CarbonylContact C-O 3.41Å; A77-V89 WeakPolarHBondContact CA-O 3.23Å; A77-W90 HydrophobicContact CB-CD2 3.97Å; A77-W90 HydrophobicContact CB-CE3 3.91Å; A77-W90 HydrophobicContact CB-CH2 4.47Å; A77-W90 HydrophobicContact CB-CZ3 4.17Å
78R95.4Very high92Very high36 Ų3663.5 Ų63.514%0.13631%0.308CS..EExtended strand (participates in β ladder)trans-97.7113.4171.9-176.818073.8-177.14.9109.4F7 Y12 F87 D88 V89F7-R78 HydrophobicContact CZ-CB 4.5Å; Y12-R78 HydrophobicContact CD1-CG 4.32Å; Y12-R78 HydrophobicContact CG-CG 4.22Å; R78-F87 WeakPolarHBondContact O-CA 3.48Å; R78-D88 IonicContact CZ-OD1 3.35Å; R78-D88 IonicContact CZ-OD2 2.62Å; R78-D88 IonicContact NE-OD1 3.43Å; R78-D88 PolarHBondContact NE-OD1 2.93Å; R78-D88 IonicContact NE-OD2 3.54Å; R78-D88 PolarHBondContact NE-OD2 3.28Å; R78-D88 VanDerWaalsContact NH2-CG 3.28Å; R78-D88 IonicContact NH2-OD1 2.82Å; R78-D88 PolarHBondContact NH2-OD1 3.11Å; R78-D88 IonicContact NH2-OD2 3.49Å; R78-D88 PolarHBondContact NH2-OD2 3.19Å; R78-D88 PolarHBondContact O-N 2.6Å; R78-V89 HydrophobicContact CB-CB 4.02Å; R78-V89 PolarHBondContact N-O 3.23Å
79P93Very high91.9Very high4 Ų462.4 Ų62.43%0.02630%0.298CS..EExtended strand (participates in β ladder)trans-74.2146.3169.930.3-33.9000111W13 A77 Y81 W85 Y86 F87W13-P79 HydrophobicContact CB-CG 3.65Å; W13-P79 WeakPolarHBondContact O-CD 3.34Å; A77-P79 WeakPolarHBondContact O-CD 3.15Å; P79-Y81 HydrophobicContact CB-CE1 4.23Å; P79-Y81 HydrophobicContact CB-CE2 4.03Å; P79-Y81 HydrophobicContact CG-CE2 3.88Å; P79-Y81 WeakPolarHBondContact CG-OH 3.11Å; P79-W85 HydrophobicContact CB-CE3 4.44Å; P79-W85 HydrophobicContact CB-CZ3 4.24Å; P79-Y86 WeakPolarHBondContact CA-O 3.31Å; P79-F87 HydrophobicContact CB-CD1 3.98Å; P79-F87 HydrophobicContact CB-CE1 3.76Å; P79-F87 HydrophobicContact CG-CE1 4.34Å
80V89.6Confident92.1Very high38 Ų3861.8 Ų61.823%0.2329%0.291CS..EExtended strand (participates in β ladder)trans-115.4123.4167.2179.10000107.8Y86 D88V80-Y86 HydrophobicContact CB-CE1 4.46Å; V80-Y86 HydrophobicContact CB-CE2 4.45Å; V80-Y86 HydrophobicContact CG1-CE1 4.49Å; V80-Y86 PolarHBondContact N-O 2.74Å; V80-D88 HydrophobicContact CG2-CB 3.94Å; V80-D88 WeakPolarHBondContact CG2-OD1 3.42Å; V80-D88 WeakPolarHBondContact CG2-OD2 3.24Å
81Y83.3Confident92.1Very high113 Ų11363 Ų6344%0.44330%0.303SS..EExtended strand (participates in β ladder)trans-102.192175.7-50.7-80000108.5W13 E30 P79W13-Y81 HydrophobicContact CB-CE2 3.87Å; W13-Y81 AromaticContact CD1-CE2 3.61Å; W13-Y81 HydrophobicContact CD2-CE2 4.2Å; W13-Y81 AromaticContact CG-CE2 3.64Å; W13-Y81 HydrophobicContact CG-CE2 3.64Å; E30-Y81 PolarHBondContact OE1-OH 2.97Å; E30-Y81 VanDerWaalsContact OE1-OH 3.05Å; E30-Y81 PolarHBondContact OE2-OH 2.62Å; P79-Y81 HydrophobicContact CB-CE1 4.23Å; P79-Y81 HydrophobicContact CB-CE2 4.03Å; P79-Y81 HydrophobicContact CG-CE2 3.88Å; P79-Y81 WeakPolarHBondContact CG-OH 3.11Å
82G80.4Confident92Very high56 Ų5666.6 Ų66.658%0.57734%0.337SS*.SBendtrans-113.3-140.3172.300000110.9D84G82-D84 VanDerWaalsContact C-N 3.28Å; G82-D84 PolarHBondContact N-O 3.46Å
83Y75.3Confident92Very high247 Ų24767.9 Ų67.997%0.96935%0.35SS*.SBendtrans-65.6-33.3169-76.5-79.1000112.4
84D78Confident92Very high127 Ų12769.1 Ų69.168%0.67936%0.36SS*.SBendtrans-117.8151.5171.3-68.1-47.6000110G82 Y86G82-D84 VanDerWaalsContact C-N 3.28Å; G82-D84 PolarHBondContact N-O 3.46Å; D84-Y86 HydrophobicContact CB-CD1 4.5Å
85W83.3Confident92Very high147 Ų14773.1 Ų73.156%0.55739%0.385SS*.EExtended strand (participates in β ladder)trans-95126.5173.6113.5-89.5000109.5P79 F87P79-W85 HydrophobicContact CB-CE3 4.44Å; P79-W85 HydrophobicContact CB-CZ3 4.24Å; W85-F87 HydrophobicContact CH2-CD2 4.12Å; W85-F87 AromaticContact CH2-CE1 3.97Å; W85-F87 HydrophobicContact CH2-CE1 3.97Å; W85-F87 AromaticContact CH2-CE2 3.27Å; W85-F87 HydrophobicContact CH2-CE2 3.27Å; W85-F87 AromaticContact CH2-CZ 3.18Å; W85-F87 HydrophobicContact CH2-CZ 3.18Å; W85-F87 HydrophobicContact CZ2-CE2 4.16Å; W85-F87 HydrophobicContact CZ2-CZ 4.41Å; W85-F87 HydrophobicContact CZ3-CD1 4.25Å; W85-F87 HydrophobicContact CZ3-CD2 4.33Å; W85-F87 AromaticContact CZ3-CE1 3.58Å; W85-F87 HydrophobicContact CZ3-CE1 3.58Å; W85-F87 AromaticContact CZ3-CE2 3.72Å; W85-F87 HydrophobicContact CZ3-CE2 3.72Å; W85-F87 AromaticContact CZ3-CZ 3.3Å; W85-F87 HydrophobicContact CZ3-CZ 3.3Å
86Y91.4Very high91.9Very high125 Ų12573.2 Ų73.249%0.4939%0.389SS..EExtended strand (participates in β ladder)trans-157.7170.2175.262.3-83.3000111.6P79 V80 D84 D88P79-Y86 WeakPolarHBondContact CA-O 3.31Å; V80-Y86 HydrophobicContact CB-CE1 4.46Å; V80-Y86 HydrophobicContact CB-CE2 4.45Å; V80-Y86 HydrophobicContact CG1-CE1 4.49Å; V80-Y86 PolarHBondContact N-O 2.74Å; D84-Y86 HydrophobicContact CB-CD1 4.5Å; Y86-D88 HydrophobicContact CD2-CB 4.2Å; Y86-D88 HydrophobicContact CE2-CB 3.8Å
87F94.9Very high91.9Very high34 Ų3477.7 Ų77.715%0.14942%0.417CS..EExtended strand (participates in β ladder)trans-103.8118.7174.1-65.2-60.7000110.3S15 V17 W27 A77 R78 P79 W85 W90S15-F87 WeakPolarHBondContact OG-CE1 3.18Å; V17-F87 HydrophobicContact CG2-CE2 4.03Å; V17-F87 HydrophobicContact CG2-CZ 4.18Å; W27-F87 AromaticContact CD1-CZ 3.73Å; A77-F87 HydrophobicContact CB-CB 4.17Å; A77-F87 HydrophobicContact CB-CD1 3.56Å; A77-F87 HydrophobicContact CB-CD2 4.48Å; A77-F87 HydrophobicContact CB-CE1 4Å; A77-F87 HydrophobicContact CB-CG 3.83Å; R78-F87 WeakPolarHBondContact O-CA 3.48Å; P79-F87 HydrophobicContact CB-CD1 3.98Å; P79-F87 HydrophobicContact CB-CE1 3.76Å; P79-F87 HydrophobicContact CG-CE1 4.34Å; W85-F87 HydrophobicContact CH2-CD2 4.12Å; W85-F87 AromaticContact CH2-CE1 3.97Å; W85-F87 HydrophobicContact CH2-CE1 3.97Å; W85-F87 AromaticContact CH2-CE2 3.27Å; W85-F87 HydrophobicContact CH2-CE2 3.27Å; W85-F87 AromaticContact CH2-CZ 3.18Å; W85-F87 HydrophobicContact CH2-CZ 3.18Å; W85-F87 HydrophobicContact CZ2-CE2 4.16Å; W85-F87 HydrophobicContact CZ2-CZ 4.41Å; W85-F87 HydrophobicContact CZ3-CD1 4.25Å; W85-F87 HydrophobicContact CZ3-CD2 4.33Å; W85-F87 AromaticContact CZ3-CE1 3.58Å; W85-F87 HydrophobicContact CZ3-CE1 3.58Å; W85-F87 AromaticContact CZ3-CE2 3.72Å; W85-F87 HydrophobicContact CZ3-CE2 3.72Å; W85-F87 AromaticContact CZ3-CZ 3.3Å; W85-F87 HydrophobicContact CZ3-CZ 3.3Å; F87-W90 HydrophobicContact CB-CD2 4.48Å; F87-W90 VanDerWaalsContact CB-CE2 3.48Å; F87-W90 HydrophobicContact CB-CZ2 3.55Å; F87-W90 VanDerWaalsContact CB-NE1 3.28Å; F87-W90 AromaticContact CD2-CH2 3.71Å; F87-W90 HydrophobicContact CD2-CH2 3.71Å; F87-W90 AromaticContact CD2-CZ2 3.34Å; F87-W90 HydrophobicContact CD2-CZ2 3.34Å; F87-W90 HydrophobicContact CE2-CH2 4.21Å; F87-W90 HydrophobicContact CE2-CZ2 4.27Å; F87-W90 HydrophobicContact CG-CH2 4.33Å; F87-W90 AromaticContact CG-CZ2 3.72Å; F87-W90 HydrophobicContact CG-CZ2 3.72Å; F87-W90 PolarHBondContact O-NE1 3.01Å
88D93.5Very high91.9Very high67 Ų6779.1 Ų79.136%0.35843%0.425SS..EExtended strand (participates in β ladder)trans-99.2-20.6-177.570.1-17.3000113.6R78 V80 Y86R78-D88 IonicContact CZ-OD1 3.35Å; R78-D88 IonicContact CZ-OD2 2.62Å; R78-D88 IonicContact NE-OD1 3.43Å; R78-D88 PolarHBondContact NE-OD1 2.93Å; R78-D88 IonicContact NE-OD2 3.54Å; R78-D88 PolarHBondContact NE-OD2 3.28Å; R78-D88 VanDerWaalsContact NH2-CG 3.28Å; R78-D88 IonicContact NH2-OD1 2.82Å; R78-D88 PolarHBondContact NH2-OD1 3.11Å; R78-D88 IonicContact NH2-OD2 3.49Å; R78-D88 PolarHBondContact NH2-OD2 3.19Å; R78-D88 PolarHBondContact O-N 2.6Å; V80-D88 HydrophobicContact CG2-CB 3.94Å; V80-D88 WeakPolarHBondContact CG2-OD1 3.42Å; V80-D88 WeakPolarHBondContact CG2-OD2 3.24Å; Y86-D88 HydrophobicContact CD2-CB 4.2Å; Y86-D88 HydrophobicContact CE2-CB 3.8Å
89V94.9Very high91.7Very high52 Ų5282.3 Ų82.332%0.31545%0.453SS..EExtended strand (participates in β ladder)trans-128.4131.1175-177.40000110F7 A77 R78F7-V89 HydrophobicContact CE1-CG1 4.11Å; A77-V89 CarbonylContact C-O 3.41Å; A77-V89 WeakPolarHBondContact CA-O 3.23Å; R78-V89 HydrophobicContact CB-CB 4.02Å; R78-V89 PolarHBondContact N-O 3.23Å
90W97.2Very high91.1Very high102 Ų10290.6 Ų90.639%0.38651%0.511SS..EExtended strand (participates in β ladder)trans-124.1140.8177.8-69.280.4000110.7V17 L25 Y75 A77 F87V17-W90 HydrophobicContact CB-CH2 4.25Å; V17-W90 HydrophobicContact CB-CZ3 3.85Å; V17-W90 HydrophobicContact CG1-CH2 4.1Å; V17-W90 HydrophobicContact CG1-CZ3 3.97Å; V17-W90 HydrophobicContact CG2-CH2 3.94Å; V17-W90 HydrophobicContact CG2-CZ3 3.9Å; L25-W90 HydrophobicContact CD1-CH2 3.83Å; L25-W90 HydrophobicContact CD1-CZ2 4.37Å; L25-W90 HydrophobicContact CD1-CZ3 4.38Å; Y75-W90 HydrophobicContact CG-CE3 4.29Å; Y75-W90 HydrophobicContact CG-CZ3 4.42Å; A77-W90 HydrophobicContact CB-CD2 3.97Å; A77-W90 HydrophobicContact CB-CE3 3.91Å; A77-W90 HydrophobicContact CB-CH2 4.47Å; A77-W90 HydrophobicContact CB-CZ3 4.17Å; F87-W90 HydrophobicContact CB-CD2 4.48Å; F87-W90 VanDerWaalsContact CB-CE2 3.48Å; F87-W90 HydrophobicContact CB-CZ2 3.55Å; F87-W90 VanDerWaalsContact CB-NE1 3.28Å; F87-W90 AromaticContact CD2-CH2 3.71Å; F87-W90 HydrophobicContact CD2-CH2 3.71Å; F87-W90 AromaticContact CD2-CZ2 3.34Å; F87-W90 HydrophobicContact CD2-CZ2 3.34Å; F87-W90 HydrophobicContact CE2-CH2 4.21Å; F87-W90 HydrophobicContact CE2-CZ2 4.27Å; F87-W90 HydrophobicContact CG-CH2 4.33Å; F87-W90 AromaticContact CG-CZ2 3.72Å; F87-W90 HydrophobicContact CG-CZ2 3.72Å; F87-W90 PolarHBondContact O-NE1 3.01Å
91G96.9Very high91.2Very high25 Ų2593.3 Ų93.326%0.25853%0.525SS..  trans-70.6159.6163.100000111.2C76 G93C76-G91 PolarHBondContact O-N 3.07Å; G91-G93 PolarHBondContact O-N 2.96Å; G91-G93 VanDerWaalsContact O-N 3.08Å
92A96.8Very high91.6Very high109 Ų10992.2 Ų92.290%0.90153%0.53SS*.  trans-62.9-15.9178.800000114.1
93G97.4Very high92.3Very high31 Ų3194.2 Ų94.232%0.3253%0.527SS..  trans87.3154.5-175.800000112.6Y74 G91Y74-G93 CarbonylContact O-C 3.56Å; Y74-G93 VanDerWaalsContact O-CA 3.24Å; Y74-G93 WeakPolarHBondContact O-CA 3.38Å; G91-G93 PolarHBondContact O-N 2.96Å; G91-G93 VanDerWaalsContact O-N 3.08Å
94T98.3Very high93.3Very high84 Ų8485.2 Ų85.252%0.51550%0.501SS..EExtended strand (participates in β ladder)trans-135134.1172-172.20000109.9L73 Y74 V96L73-T94 WeakPolarHBondContact CA-O 3.13Å; Y74-T94 PolarHBondContact N-O 3Å; Y74-T94 PolarHBondContact O-N 3.13Å; T94-V96 HydrophobicContact CG2-CG2 4.47Å
95T98.3Very high94.2Very high89 Ų8982.6 Ų82.655%0.54649%0.49SS..EExtended strand (participates in β ladder)trans-76.2128.5174.7-54.20000109L73L73-T95 WeakPolarHBondContact CD2-OG1 3.4Å
96V97.9Very high94.9Very high37 Ų3778.3 Ų78.322%0.22449%0.485CS..EExtended strand (participates in β ladder)trans-116.6119.5167.1-179.50000107.2M63 T71 A72 Y74 T94 V98M63-V96 HydrophobicContact CE-CG2 4.1Å; M63-V96 HydrophobicContact SD-CG1 4.02Å; M63-V96 HydrophobicContact SD-CG2 4.3Å; T71-V96 WeakPolarHBondContact CA-O 3.3Å; A72-V96 PolarHBondContact N-O 3.31Å; A72-V96 VanDerWaalsContact N-O 3.09Å; A72-V96 PolarHBondContact O-N 3.32Å; Y74-V96 HydrophobicContact CD2-CB 3.79Å; Y74-V96 HydrophobicContact CD2-CG2 3.7Å; Y74-V96 HydrophobicContact CE2-CB 3.74Å; Y74-V96 HydrophobicContact CE2-CG2 4.11Å; Y74-V96 HydrophobicContact CG-CG2 4.43Å; T94-V96 HydrophobicContact CG2-CG2 4.47Å; V96-V98 HydrophobicContact CG1-CG2 4.28Å
97T97.6Very high95.2Very high107 Ų10775 Ų7566%0.65649%0.485SS*.  trans-107.1126.9176.4-56.50000109T71T71-T97 HydrophobicContact CG2-CG2 4.29Å
98V96Very high95.2Very high31 Ų3178.2 Ų78.219%0.18851%0.511CS..  trans-117.3119176.4-174.70000107.5V66 R67 S68 T71 V96V66-V98 HydrophobicContact CB-CG2 4.26Å; V66-V98 HydrophobicContact CG2-CG1 4.45Å; V66-V98 HydrophobicContact CG2-CG2 4.04Å; R67-V98 WeakPolarHBondContact O-CB 3.24Å; S68-V98 WeakPolarHBondContact CA-O 3.27Å; T71-V98 PolarHBondContact OG1-N 3.11Å; T71-V98 PolarHBondContact OG1-O 3.15Å; V96-V98 HydrophobicContact CG1-CG2 4.28Å
99S91.8Very high95.3Very high103 Ų10379.1 Ų79.172%0.7252%0.523SS*.  trans-108.2153.4173.456.70000110.4
100S81.1Confident95.4Very high179 Ų17981.5 Ų81.5100%1.25254%0.542SS*.  trans-710171.657.90000112.6

Retrieved 100 of 100 residues in 26.2 ms (Link to these results)

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