X5J5M0_MOUSE Loading...

IgM heavy chain VDJ region

AlphaFold DB , UniProt , Accession X5J5M0, Species MOUSE (Mus musculus, Mouse), Gene Ighv4-2, Length 101 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
1S97.6Very high95.4Very high111 Ų11169.5 Ų69.578%0.77644%0.443SS*.  0167.7049.10000108.8L59S1-L59 CarbonylContact C-O 3.44Å; S1-L59 WeakPolarHBondContact CA-O 3.31Å
2C98.1Very high95.3Very high20 Ų2069.3 Ų69.314%0.13543%0.428CS..EExtended strand (participates in β ladder)trans-141.3114.2175166.20000109W16 T58 L59 C76C2-W16 HydrophobicContact CB-CH2 3.86Å; C2-W16 HydrophobicContact CB-CZ2 4.05Å; C2-T58 CarbonylContact O-C 3.57Å; C2-T58 WeakPolarHBondContact O-CA 3.39Å; C2-L59 HydrophobicContact CB-CB 4.43Å; C2-L59 PolarHBondContact N-O 3.14Å; C2-L59 PolarHBondContact O-N 3.31Å; C2-C76 HydrophobicContact CB-CB 3.34Å; C2-C76 WeakPolarHBondContact CB-SG 3.22Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.35Å
3A97.8Very high95.4Very high78 Ų7869.2 Ų69.265%0.64542%0.415SS*.EExtended strand (participates in β ladder)trans-86.1128.217400000109.2
4A96.2Very high95.5Very high18 Ų1864.6 Ų64.615%0.14939%0.387CS..  trans-92.2146.2177.900000111.1F7 F9 N57A4-F7 HydrophobicContact CB-CE1 3.94Å; A4-F7 HydrophobicContact CB-CE2 4.33Å; A4-F7 HydrophobicContact CB-CZ 3.62Å; A4-F9 HydrophobicContact CB-CB 4.22Å; A4-F9 HydrophobicContact CB-CD2 3.45Å; A4-F9 VanDerWaalsContact CB-CD2 3.45Å; A4-F9 HydrophobicContact CB-CE2 4.16Å; A4-F9 HydrophobicContact CB-CG 4.19Å; A4-N57 PolarHBondContact N-O 2.96Å
5S94.9Very high95.7Very high102 Ų10260.3 Ų60.371%0.71336%0.361SS*.  trans-146.8157.717362.10000109.6F7S5-F7 WeakPolarHBondContact O-CD1 3.3Å
6G93.1Very high95.9Very high79 Ų7957.1 Ų57.181%0.81434%0.341SS*.SBendtrans85.4-1.2178.400000115.7
7F92.2Very high96Very high40 Ų4053.9 Ų53.918%0.17532%0.322CS..SBendtrans-152.1164.5173.663.5-84.9000111.6A4 S5 F9 Y12 M14 R78 Y90A4-F7 HydrophobicContact CB-CE1 3.94Å; A4-F7 HydrophobicContact CB-CE2 4.33Å; A4-F7 HydrophobicContact CB-CZ 3.62Å; S5-F7 WeakPolarHBondContact O-CD1 3.3Å; F7-F9 HydrophobicContact CE2-CB 4.32Å; F7-F9 HydrophobicContact CE2-CD2 4.36Å; F7-F9 PolarHBondContact O-N 3.18Å; F7-Y12 AromaticContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CE2 4.17Å; F7-Y12 HydrophobicContact CD2-CG 4.47Å; F7-Y12 HydrophobicContact CE2-CD2 4.28Å; F7-M14 HydrophobicContact CE2-SD 4.02Å; F7-M14 HydrophobicContact CZ-CE 4.27Å; F7-M14 HydrophobicContact CZ-SD 4.04Å; F7-R78 HydrophobicContact CE2-CG 4.29Å; F7-R78 HydrophobicContact CZ-CB 4.4Å; F7-R78 HydrophobicContact CZ-CG 4.47Å; F7-Y90 HydrophobicContact CD1-CD1 4.49Å
8D94.4Very high96.1Very high78 Ų7852 Ų5242%0.41731%0.308SS..  trans-76.186.7174.9-176.9-3.9000110.6S10 R11 Y12D8-S10 PolarHBondContact O-N 3.28Å; D8-S10 WeakPolarHBondContact OD1-CB 3.47Å; D8-S10 PolarHBondContact OD1-N 2.93Å; D8-S10 PolarHBondContact OD1-OG 3.08Å; D8-R11 HydrophobicContact CB-CG 4.39Å; D8-R11 PolarHBondContact O-N 3.24Å; D8-R11 WeakPolarHBondContact OD2-CD 3.44Å; D8-R11 VanDerWaalsContact OD2-CG 3.23Å; D8-R11 WeakPolarHBondContact OD2-CG 3.26Å; D8-Y12 VanDerWaalsContact O-CD2 3.23Å; D8-Y12 WeakPolarHBondContact O-CD2 3.36Å
9F95.7Very high96.2Very high1 Ų152.9 Ų52.90%0.00431%0.309CS..G310 helixtrans-47.9-36.8-179177.4-97.7000113.1A4 F7 R11 Y12 M14 R52 N54 N57 L59A4-F9 HydrophobicContact CB-CB 4.22Å; A4-F9 HydrophobicContact CB-CD2 3.45Å; A4-F9 VanDerWaalsContact CB-CD2 3.45Å; A4-F9 HydrophobicContact CB-CE2 4.16Å; A4-F9 HydrophobicContact CB-CG 4.19Å; F7-F9 HydrophobicContact CE2-CB 4.32Å; F7-F9 HydrophobicContact CE2-CD2 4.36Å; F7-F9 PolarHBondContact O-N 3.18Å; F9-R11 PolarHBondContact O-N 3.03Å; F9-R11 VanDerWaalsContact O-N 3.15Å; F9-Y12 PolarHBondContact O-N 2.96Å; F9-M14 HydrophobicContact CD2-CE 4.37Å; F9-M14 HydrophobicContact CD2-CG 3.98Å; F9-M14 HydrophobicContact CD2-SD 3.96Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 4.07Å; F9-M14 HydrophobicContact CE2-CG 3.5Å; F9-M14 VanDerWaalsContact CE2-CG 3.5Å; F9-M14 HydrophobicContact CE2-SD 3.94Å; F9-M14 HydrophobicContact CZ-CG 4.07Å; F9-R52 VanDerWaalsContact CD1-NH2 3.31Å; F9-R52 HydrophobicContact CE1-CB 4.21Å; F9-R52 VanDerWaalsContact CE1-NH2 3.25Å; F9-R52 HydrophobicContact CZ-CB 4.12Å; F9-R52 PolarHBondContact O-NH2 2.91Å; F9-N54 WeakPolarHBondContact CE1-OD1 3.36Å; F9-N57 HydrophobicContact CB-CB 3.9Å; F9-N57 WeakPolarHBondContact CB-OD1 3.42Å; F9-N57 HydrophobicContact CD1-CB 4.35Å; F9-N57 HydrophobicContact CG-CB 4.13Å; F9-L59 HydrophobicContact CE2-CB 4.26Å; F9-L59 HydrophobicContact CZ-CB 4.21Å
10S95.6Very high96.3Very high47 Ų4751.4 Ų51.433%0.32930%0.303SS..G310 helixtrans-65.4-17.6-175.777.20000113.9D8 P33D8-S10 PolarHBondContact O-N 3.28Å; D8-S10 WeakPolarHBondContact OD1-CB 3.47Å; D8-S10 PolarHBondContact OD1-N 2.93Å; D8-S10 PolarHBondContact OD1-OG 3.08Å; S10-P33 VanDerWaalsContact O-CB 3.31Å; S10-P33 WeakPolarHBondContact O-CB 3.33Å
11R94.2Very high96.3Very high190 Ų19053.9 Ų53.972%0.71732%0.321SS*.G310 helixtrans-97.4-11.7-177.5-65.4-173.271.5175.53.1114.5D8 F9D8-R11 HydrophobicContact CB-CG 4.39Å; D8-R11 PolarHBondContact O-N 3.24Å; D8-R11 WeakPolarHBondContact OD2-CD 3.44Å; D8-R11 VanDerWaalsContact OD2-CG 3.23Å; D8-R11 WeakPolarHBondContact OD2-CG 3.26Å; F9-R11 PolarHBondContact O-N 3.03Å; F9-R11 VanDerWaalsContact O-N 3.15Å
12Y94.4Very high96.2Very high68 Ų6852.9 Ų52.927%0.26733%0.328SS..SBendtrans-109.4147.2-174.8-65.2-86.9000111.9F7 D8 F9 R52 R78F7-Y12 AromaticContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CD2 3.72Å; F7-Y12 HydrophobicContact CD2-CE2 4.17Å; F7-Y12 HydrophobicContact CD2-CG 4.47Å; F7-Y12 HydrophobicContact CE2-CD2 4.28Å; D8-Y12 VanDerWaalsContact O-CD2 3.23Å; D8-Y12 WeakPolarHBondContact O-CD2 3.36Å; F9-Y12 PolarHBondContact O-N 2.96Å; Y12-R52 PolarHBondContact O-NH1 2.93Å; Y12-R78 HydrophobicContact CD1-CG 4.19Å; Y12-R78 HydrophobicContact CG-CG 4.12Å
13W95.9Very high96.1Very high67 Ų6758.9 Ų58.925%0.25435%0.351SS..  trans-62.8154.8158.9-73.667.7000108.9E30 I31 N32 T37 P79W13-E30 HydrophobicContact CE3-CB 4.26Å; W13-E30 VanDerWaalsContact CE3-CD 3.41Å; W13-E30 HydrophobicContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CE3-CG 3.46Å; W13-E30 HydrophobicContact CZ3-CG 3.62Å; W13-I31 WeakPolarHBondContact CA-O 3.33Å; W13-N32 HydrophobicContact CD2-CB 3.61Å; W13-N32 HydrophobicContact CE3-CB 3.85Å; W13-N32 HydrophobicContact CG-CB 4.32Å; W13-N32 HydrophobicContact CH2-CB 3.69Å; W13-N32 HydrophobicContact CZ2-CB 3.4Å; W13-N32 HydrophobicContact CZ3-CB 3.89Å; W13-T37 HydrophobicContact CH2-CG2 3.93Å; W13-T37 HydrophobicContact CZ3-CG2 4.49Å; W13-P79 HydrophobicContact CB-CG 3.67Å; W13-P79 VanDerWaalsContact O-CD 3.31Å; W13-P79 WeakPolarHBondContact O-CD 3.36Å
14M97.5Very high96Very high5 Ų557.7 Ų57.73%0.02535%0.347CS..EExtended strand (participates in β ladder)trans-140134.8-178.7-66.7-61.1-52.700109.9F7 F9 E30 I31 L59 R78F7-M14 HydrophobicContact CE2-SD 4.02Å; F7-M14 HydrophobicContact CZ-CE 4.27Å; F7-M14 HydrophobicContact CZ-SD 4.04Å; F9-M14 HydrophobicContact CD2-CE 4.37Å; F9-M14 HydrophobicContact CD2-CG 3.98Å; F9-M14 HydrophobicContact CD2-SD 3.96Å; F9-M14 HydrophobicContact CE2-CB 4.48Å; F9-M14 HydrophobicContact CE2-CE 4.07Å; F9-M14 HydrophobicContact CE2-CG 3.5Å; F9-M14 VanDerWaalsContact CE2-CG 3.5Å; F9-M14 HydrophobicContact CE2-SD 3.94Å; F9-M14 HydrophobicContact CZ-CG 4.07Å; M14-E30 CarbonylContact O-C 3.5Å; M14-E30 WeakPolarHBondContact O-CA 3.5Å; M14-E30 WeakPolarHBondContact O-CB 3.3Å; M14-I31 HydrophobicContact CB-CG2 4.38Å; M14-I31 PolarHBondContact N-O 3.1Å; M14-I31 PolarHBondContact O-N 3.2Å; M14-L59 HydrophobicContact CB-CD1 3.72Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.32Å; M14-R78 HydrophobicContact CE-CB 4.47Å; M14-R78 HydrophobicContact SD-CB 4.19Å; M14-R78 HydrophobicContact SD-CG 4.2Å
15S97.7Very high96Very high0 Ų061.6 Ų61.60%037%0.365CS..EExtended strand (participates in β ladder)trans-115.8151.8-171.8-690000112W27 G29 E30 C76 A77S15-W27 PolarHBondContact OG-NE1 2.91Å; S15-G29 WeakPolarHBondContact CA-O 3.35Å; S15-E30 VanDerWaalsContact OG-CB 3.25Å; S15-E30 WeakPolarHBondContact OG-CB 3.38Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.3Å; S15-C76 WeakPolarHBondContact O-CA 3.23Å; S15-A77 PolarHBondContact N-O 2.76Å; S15-A77 PolarHBondContact O-N 3.41Å
16W98.3Very high96.1Very high9 Ų959.9 Ų59.93%0.03435%0.345CS..EExtended strand (participates in β ladder)trans-110.1138.8160.9-76.699.3000110.2C2 I28 G29 L59 Y60 L61 Y75 C76C2-W16 HydrophobicContact CB-CH2 3.86Å; C2-W16 HydrophobicContact CB-CZ2 4.05Å; W16-I28 HydrophobicContact CB-CB 4.09Å; W16-I28 HydrophobicContact CB-CD1 4.14Å; W16-I28 WeakPolarHBondContact O-CB 3.49Å; W16-I28 PolarHBondContact O-N 3.15Å; W16-G29 PolarHBondContact N-O 2.85Å; W16-L59 HydrophobicContact CD2-CD2 4.28Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.17Å; W16-L59 HydrophobicContact CZ2-CG 4.27Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; W16-Y60 PolarHBondContact NE1-O 2.93Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; W16-L61 HydrophobicContact CB-CD1 4.3Å; W16-L61 HydrophobicContact CB-CD2 4.23Å; W16-L61 HydrophobicContact CD2-CB 3.81Å; W16-L61 HydrophobicContact CD2-CD1 4.48Å; W16-L61 HydrophobicContact CD2-CD2 3.84Å; W16-L61 HydrophobicContact CD2-CG 4.28Å; W16-L61 HydrophobicContact CE3-CB 4.39Å; W16-L61 HydrophobicContact CE3-CD2 3.97Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.95Å; W16-L61 HydrophobicContact CG-CD2 3.95Å; W16-L61 HydrophobicContact CG-CG 4.26Å; W16-L61 HydrophobicContact CH2-CB 4.49Å; W16-L61 HydrophobicContact CZ2-CB 3.89Å; W16-Y75 CarbonylContact C-O 3.39Å; W16-Y75 WeakPolarHBondContact CA-O 3.5Å; W16-C76 HydrophobicContact CE3-CB 4.41Å; W16-C76 HydrophobicContact CH2-CB 4.25Å; W16-C76 HydrophobicContact CZ2-CB 4.45Å; W16-C76 HydrophobicContact CZ3-CB 4.23Å
17V98.2Very high96.3Very high4 Ų459.4 Ų59.42%0.02432%0.319CS..EExtended strand (participates in β ladder)trans-133.3146.1178.4-176.70000107.5L25 E26 Y74 Y75 M88 W91V17-L25 HydrophobicContact CG1-CB 3.88Å; V17-L25 HydrophobicContact CG1-CD2 3.84Å; V17-L25 HydrophobicContact CG1-CG 4.39Å; V17-E26 CarbonylContact C-O 3.53Å; V17-E26 WeakPolarHBondContact CA-O 3.22Å; V17-E26 WeakPolarHBondContact CG1-O 3.48Å; V17-Y74 CarbonylContact O-C 3.6Å; V17-Y74 WeakPolarHBondContact O-CA 3.38Å; V17-Y75 PolarHBondContact N-O 3.12Å; V17-Y75 PolarHBondContact O-N 3Å; V17-M88 HydrophobicContact CG2-CE 4.15Å; V17-M88 HydrophobicContact CG2-SD 3.87Å; V17-W91 HydrophobicContact CB-CH2 4.1Å; V17-W91 HydrophobicContact CB-CZ3 3.83Å; V17-W91 HydrophobicContact CG1-CH2 3.98Å; V17-W91 HydrophobicContact CG1-CZ3 3.95Å; V17-W91 HydrophobicContact CG2-CH2 3.81Å; V17-W91 HydrophobicContact CG2-CZ3 3.92Å
18R97.8Very high96.5Very high19 Ų1957.5 Ų57.57%0.07231%0.311CS..EExtended strand (participates in β ladder)trans-125.9158.9171.567.1177.5-170.1175.73.2112.5E26 I28 L44 D70 A72 L73 Y74R18-E26 HydrophobicContact CG-CB 4.17Å; R18-E26 IonicContact CZ-OE2 3.95Å; R18-E26 PolarHBondContact N-O 2.73Å; R18-E26 IonicContact NE-OE2 3.52Å; R18-E26 PolarHBondContact NE-OE2 2.76Å; R18-E26 IonicContact NH2-OE1 3.63Å; R18-E26 IonicContact NH2-OE2 3.92Å; R18-E26 PolarHBondContact NH2-OE2 2.81Å; R18-E26 PolarHBondContact O-N 3.27Å; R18-I28 HydrophobicContact CB-CD1 3.96Å; R18-I28 HydrophobicContact CB-CG1 4.41Å; R18-I28 HydrophobicContact CG-CD1 4.1Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; R18-L44 VanDerWaalsContact NH2-CD2 3.31Å; R18-D70 IonicContact CZ-OD1 2.78Å; R18-D70 IonicContact NH1-OD1 3.19Å; R18-D70 PolarHBondContact NH1-OD1 3.01Å; R18-D70 IonicContact NH2-OD1 3.69Å; R18-A72 HydrophobicContact CB-CB 3.96Å; R18-A72 HydrophobicContact CG-CB 4.49Å; R18-L73 CarbonylContact C-O 3.59Å; R18-L73 WeakPolarHBondContact CA-O 3.29Å; R18-L73 WeakPolarHBondContact CB-O 3.46Å; R18-Y74 HydrophobicContact CB-CD1 3.94Å; R18-Y74 HydrophobicContact CB-CE1 3.96Å; R18-Y74 HydrophobicContact CB-CG 4.28Å
19Q98.1Very high96.7Very high69 Ų6953.8 Ų53.832%0.32229%0.291SS..EExtended strand (participates in β ladder)trans-133.9105.6173.3-169.217723.900109.6K23 L25 A72 L73 Y75Q19-K23 VanDerWaalsContact CG-O 3.31Å; Q19-K23 WeakPolarHBondContact CG-O 3.39Å; Q19-K23 PolarHBondContact NE2-O 3.12Å; Q19-K23 VanDerWaalsContact NE2-O 3.14Å; Q19-L25 HydrophobicContact CB-CD2 4.09Å; Q19-A72 WeakPolarHBondContact O-CA 3.32Å; Q19-A72 VanDerWaalsContact O-CB 3.3Å; Q19-A72 WeakPolarHBondContact O-CB 3.25Å; Q19-L73 HydrophobicContact CB-CB 4.49Å; Q19-L73 PolarHBondContact N-O 3.37Å; Q19-L73 PolarHBondContact O-N 3.11Å; Q19-Y75 HydrophobicContact CB-CE2 4.01Å
20A97.3Very high96.7Very high22 Ų2254.3 Ų54.318%0.18229%0.293CS..  trans-71.5153.1172.700000110.6G22 K23 A72A20-G22 PolarHBondContact O-N 3.41Å; A20-K23 HydrophobicContact CB-CB 4.1Å; A20-K23 HydrophobicContact CB-CG 3.96Å; A20-K23 WeakPolarHBondContact O-CB 3.49Å; A20-K23 PolarHBondContact O-N 2.87Å; A20-A72 HydrophobicContact CB-CB 4.49Å
21P96.3Very high96.9Very high105 Ų10552.1 Ų52.168%0.68228%0.278SS*.THydrogen-bonded Turntrans-52.7126.6177.2-2734.9000112.3K23 T71P21-K23 PolarHBondContact O-N 2.93Å; P21-T71 VanDerWaalsContact CD-O 3.3Å; P21-T71 WeakPolarHBondContact CD-O 3.11Å
22G96.2Very high97Very high89 Ų8943.7 Ų43.792%0.91825%0.247SC*.THydrogen-bonded Turntrans70.512.2-17900000115.2A20A20-G22 PolarHBondContact O-N 3.41Å
23K96.3Very high97.1Very high146 Ų14642 Ų4264%0.63525%0.245SC*.  trans-115.2162.5176.6-59-63.7-175.5178.60111.6Q19 A20 P21Q19-K23 VanDerWaalsContact CG-O 3.31Å; Q19-K23 WeakPolarHBondContact CG-O 3.39Å; Q19-K23 PolarHBondContact NE2-O 3.12Å; Q19-K23 VanDerWaalsContact NE2-O 3.14Å; A20-K23 HydrophobicContact CB-CB 4.1Å; A20-K23 HydrophobicContact CB-CG 3.96Å; A20-K23 WeakPolarHBondContact O-CB 3.49Å; A20-K23 PolarHBondContact O-N 2.87Å; P21-K23 PolarHBondContact O-N 2.93Å
24G96.1Very high97.1Very high53 Ų5344.1 Ų44.155%0.54626%0.261SS..  trans-72.9178.4169.400000112.2
25L96.3Very high97.1Very high101 Ų10146.4 Ų46.453%0.52928%0.277SS..EExtended strand (participates in β ladder)trans-66.7131.2172.2-67.3167.3000110.1V17 Q19 Y75 W91V17-L25 HydrophobicContact CG1-CB 3.88Å; V17-L25 HydrophobicContact CG1-CD2 3.84Å; V17-L25 HydrophobicContact CG1-CG 4.39Å; Q19-L25 HydrophobicContact CB-CD2 4.09Å; L25-Y75 HydrophobicContact CD2-CD2 4.27Å; L25-Y75 HydrophobicContact CD2-CE2 4.18Å; L25-W91 HydrophobicContact CD1-CH2 3.91Å; L25-W91 HydrophobicContact CD1-CZ3 4.36Å; L25-W91 HydrophobicContact CD2-CZ3 4.3Å
26E96.8Very high97.1Very high65 Ų6550.5 Ų50.530%0.30431%0.306SS..EExtended strand (participates in β ladder)trans-118.3119.2175.4-175.9-176.8-163.100108.7V17 R18 L44V17-E26 CarbonylContact C-O 3.53Å; V17-E26 WeakPolarHBondContact CA-O 3.22Å; V17-E26 WeakPolarHBondContact CG1-O 3.48Å; R18-E26 HydrophobicContact CG-CB 4.17Å; R18-E26 IonicContact CZ-OE2 3.95Å; R18-E26 PolarHBondContact N-O 2.73Å; R18-E26 IonicContact NE-OE2 3.52Å; R18-E26 PolarHBondContact NE-OE2 2.76Å; R18-E26 IonicContact NH2-OE1 3.63Å; R18-E26 IonicContact NH2-OE2 3.92Å; R18-E26 PolarHBondContact NH2-OE2 2.81Å; R18-E26 PolarHBondContact O-N 3.27Å; E26-L44 HydrophobicContact CG-CD1 4.33Å
27W96.9Very high97.1Very high70 Ų7052.8 Ų52.827%0.26532%0.321SS..EExtended strand (participates in β ladder)trans-71.1132.1176.3-179.177.6000110.5S15 G29 E30 N39 T41S15-W27 PolarHBondContact OG-NE1 2.91Å; W27-G29 VanDerWaalsContact CZ2-C 3.41Å; W27-G29 VanDerWaalsContact CZ2-CA 3.42Å; W27-G29 PolarHBondContact NE1-O 2.77Å; W27-E30 HydrophobicContact CH2-CG 4.44Å; W27-E30 HydrophobicContact CZ2-CB 3.81Å; W27-E30 HydrophobicContact CZ2-CG 3.64Å; W27-N39 HydrophobicContact CH2-CB 3.73Å; W27-N39 HydrophobicContact CZ2-CB 4.37Å; W27-T41 VanDerWaalsContact CE3-OG1 3.32Å; W27-T41 WeakPolarHBondContact O-CB 3.42Å; W27-T41 PolarHBondContact O-OG1 2.78Å
28I97.5Very high97Very high0 Ų055.6 Ų55.60%034%0.335CS..EExtended strand (participates in β ladder)trans-90.6-47.8179.1-64.6171000110.3W16 R18 Y40 T41 L44 F48 L61 Y74W16-I28 HydrophobicContact CB-CB 4.09Å; W16-I28 HydrophobicContact CB-CD1 4.14Å; W16-I28 WeakPolarHBondContact O-CB 3.49Å; W16-I28 PolarHBondContact O-N 3.15Å; R18-I28 HydrophobicContact CB-CD1 3.96Å; R18-I28 HydrophobicContact CB-CG1 4.41Å; R18-I28 HydrophobicContact CG-CD1 4.1Å; R18-I28 HydrophobicContact CG-CG1 4.08Å; I28-Y40 WeakPolarHBondContact O-CA 3.39Å; I28-T41 PolarHBondContact O-N 2.81Å; I28-L44 HydrophobicContact CB-CD1 4.47Å; I28-L44 HydrophobicContact CG1-CD1 4.07Å; I28-F48 HydrophobicContact CG2-CB 4.08Å; I28-F48 HydrophobicContact CG2-CD2 3.71Å; I28-F48 HydrophobicContact CG2-CE2 4.48Å; I28-F48 HydrophobicContact CG2-CG 4.07Å; I28-L61 HydrophobicContact CD1-CD2 3.98Å; I28-L61 HydrophobicContact CG2-CD1 4.37Å; I28-Y74 HydrophobicContact CD1-CD1 3.63Å; I28-Y74 HydrophobicContact CD1-CE1 3.56Å
29G97.1Very high97Very high0 Ų057.9 Ų57.90%035%0.349CS..EExtended strand (participates in β ladder)trans167.2173.4-172.600000111.9S15 W16 W27 N39S15-G29 WeakPolarHBondContact CA-O 3.35Å; W16-G29 PolarHBondContact N-O 2.85Å; W27-G29 VanDerWaalsContact CZ2-C 3.41Å; W27-G29 VanDerWaalsContact CZ2-CA 3.42Å; W27-G29 PolarHBondContact NE1-O 2.77Å; G29-N39 CarbonylContact C-O 3.59Å; G29-N39 WeakPolarHBondContact CA-O 3Å
30E97.1Very high96.9Very high11 Ų1156.5 Ų56.55%0.05134%0.341CS..EExtended strand (participates in β ladder)trans-143.9156.1178.172.7-174161.400111.3W13 M14 S15 W27 I38 N39 Y86W13-E30 HydrophobicContact CE3-CB 4.26Å; W13-E30 VanDerWaalsContact CE3-CD 3.41Å; W13-E30 HydrophobicContact CE3-CG 3.46Å; W13-E30 VanDerWaalsContact CE3-CG 3.46Å; W13-E30 HydrophobicContact CZ3-CG 3.62Å; M14-E30 CarbonylContact O-C 3.5Å; M14-E30 WeakPolarHBondContact O-CA 3.5Å; M14-E30 WeakPolarHBondContact O-CB 3.3Å; S15-E30 VanDerWaalsContact OG-CB 3.25Å; S15-E30 WeakPolarHBondContact OG-CB 3.38Å; W27-E30 HydrophobicContact CH2-CG 4.44Å; W27-E30 HydrophobicContact CZ2-CB 3.81Å; W27-E30 HydrophobicContact CZ2-CG 3.64Å; E30-I38 WeakPolarHBondContact O-CA 3.45Å; E30-I38 VanDerWaalsContact O-CG2 3.27Å; E30-I38 WeakPolarHBondContact O-CG2 3.46Å; E30-N39 HydrophobicContact CG-CB 4.15Å; E30-N39 PolarHBondContact N-O 2.88Å; E30-N39 PolarHBondContact O-N 2.71Å; E30-N39 PolarHBondContact OE1-ND2 2.83Å; E30-N39 VanDerWaalsContact OE1-ND2 3.17Å; E30-Y86 PolarHBondContact OE2-OH 2.8Å
31I98Very high96.9Very high2 Ų256.8 Ų56.81%0.0134%0.34CS..EExtended strand (participates in β ladder)trans-126.4136.4177.8-175.6161.6000110.2W13 M14 I38 I50 R52 L59W13-I31 WeakPolarHBondContact CA-O 3.33Å; M14-I31 HydrophobicContact CB-CG2 4.38Å; M14-I31 PolarHBondContact N-O 3.1Å; M14-I31 PolarHBondContact O-N 3.2Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CB-CG2 4.48Å; I31-I38 HydrophobicContact CD1-CD1 3.94Å; I31-I38 HydrophobicContact CD1-CG1 3.98Å; I31-I38 HydrophobicContact CG1-CD1 4.5Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I31-I50 HydrophobicContact CB-CG2 3.83Å; I31-I50 HydrophobicContact CG2-CG2 3.59Å; I31-R52 HydrophobicContact CD1-CG 3.97Å; I31-R52 HydrophobicContact CG1-CG 4.4Å; I31-R52 HydrophobicContact CG2-CB 4.46Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å
32N96.5Very high96.9Very high13 Ų1357.4 Ų57.47%0.0734%0.344CS..  trans-77.9166-179.878.6-29.2000112.3W13 D34 S35 S36 T37 R52W13-N32 HydrophobicContact CD2-CB 3.61Å; W13-N32 HydrophobicContact CE3-CB 3.85Å; W13-N32 HydrophobicContact CG-CB 4.32Å; W13-N32 HydrophobicContact CH2-CB 3.69Å; W13-N32 HydrophobicContact CZ2-CB 3.4Å; W13-N32 HydrophobicContact CZ3-CB 3.89Å; N32-D34 VanDerWaalsContact C-N 3.33Å; N32-D34 VanDerWaalsContact CG-OD1 3.23Å; N32-D34 PolarHBondContact ND2-OD1 2.74Å; N32-D34 PolarHBondContact O-N 2.62Å; N32-D34 PolarHBondContact OD1-OD1 2.78Å; N32-D34 VanDerWaalsContact OD1-OD1 3.14Å; N32-S35 PolarHBondContact O-N 3.01Å; N32-S35 VanDerWaalsContact O-N 3.17Å; N32-S35 VanDerWaalsContact OD1-CA 3.28Å; N32-S35 WeakPolarHBondContact OD1-CA 3.45Å; N32-S35 PolarHBondContact OD1-N 2.87Å; N32-S35 VanDerWaalsContact OD1-N 3.08Å; N32-S36 PolarHBondContact ND2-OG 2.8Å; N32-S36 PolarHBondContact OD1-N 3.19Å; N32-T37 PolarHBondContact N-O 2.89Å; N32-T37 VanDerWaalsContact N-O 3.1Å; N32-T37 PolarHBondContact OD1-N 2.81Å; N32-T37 PolarHBondContact OD1-O 3.31Å; N32-T37 VanDerWaalsContact OD1-O 3.11Å; N32-R52 VanDerWaalsContact O-CD 3.32Å; N32-R52 WeakPolarHBondContact O-CD 3.48Å; N32-R52 PolarHBondContact O-NH1 3.28Å; N32-R52 VanDerWaalsContact O-NH1 3.1Å
33P97Very high96.7Very high33 Ų3357.2 Ų57.221%0.21433%0.329CS..THydrogen-bonded Turntrans-45.4-45.9-179.7-40.643.7000116.9S10 R52 N54S10-P33 VanDerWaalsContact O-CB 3.31Å; S10-P33 WeakPolarHBondContact O-CB 3.33Å; P33-R52 VanDerWaalsContact CA-NH1 3.31Å; P33-N54 PolarHBondContact O-ND2 3.08Å
34D96.4Very high96.6Very high110 Ų11050.4 Ų50.459%0.58830%0.3SS*.THydrogen-bonded Turntrans-95.23.7-174.666.412.8000113.5N32 S36N32-D34 VanDerWaalsContact C-N 3.33Å; N32-D34 VanDerWaalsContact CG-OD1 3.23Å; N32-D34 PolarHBondContact ND2-OD1 2.74Å; N32-D34 PolarHBondContact O-N 2.62Å; N32-D34 PolarHBondContact OD1-OD1 2.78Å; N32-D34 VanDerWaalsContact OD1-OD1 3.14Å; D34-S36 PolarHBondContact O-N 2.88Å; D34-S36 VanDerWaalsContact OD1-CB 3.25Å; D34-S36 WeakPolarHBondContact OD1-CB 2.97Å; D34-S36 PolarHBondContact OD1-N 2.85Å; D34-S36 PolarHBondContact OD1-OG 2.87Å; D34-S36 PolarHBondContact OD2-OG 2.01Å
35S97.4Very high96.4Very high54 Ų5453.9 Ų53.938%0.37830%0.3SS..SBendtrans62.810.1-178.5-46.50000115.7N32 T37 R52N32-S35 PolarHBondContact O-N 3.01Å; N32-S35 VanDerWaalsContact O-N 3.17Å; N32-S35 VanDerWaalsContact OD1-CA 3.28Å; N32-S35 WeakPolarHBondContact OD1-CA 3.45Å; N32-S35 PolarHBondContact OD1-N 2.87Å; N32-S35 VanDerWaalsContact OD1-N 3.08Å; S35-T37 VanDerWaalsContact C-N 3.3Å; S35-R52 WeakPolarHBondContact OG-CD 3.42Å; S35-R52 WeakPolarHBondContact OG-CG 3.47Å
36S97.5Very high96.3Very high85 Ų8555.1 Ų55.159%0.59431%0.307SS*.SBendtrans-72.8-23.6177.362.90000113.3N32 D34N32-S36 PolarHBondContact ND2-OG 2.8Å; N32-S36 PolarHBondContact OD1-N 3.19Å; D34-S36 PolarHBondContact O-N 2.88Å; D34-S36 VanDerWaalsContact OD1-CB 3.25Å; D34-S36 WeakPolarHBondContact OD1-CB 2.97Å; D34-S36 PolarHBondContact OD1-N 2.85Å; D34-S36 PolarHBondContact OD1-OG 2.87Å; D34-S36 PolarHBondContact OD2-OG 2.01Å
37T97.6Very high96.2Very high57 Ų5752.7 Ų52.735%0.3530%0.295SS..  trans-127.6130.3-177.4-55.30000110.7W13 N32 S35W13-T37 HydrophobicContact CH2-CG2 3.93Å; W13-T37 HydrophobicContact CZ3-CG2 4.49Å; N32-T37 PolarHBondContact N-O 2.89Å; N32-T37 VanDerWaalsContact N-O 3.1Å; N32-T37 PolarHBondContact OD1-N 2.81Å; N32-T37 PolarHBondContact OD1-O 3.31Å; N32-T37 VanDerWaalsContact OD1-O 3.11Å; S35-T37 VanDerWaalsContact C-N 3.3Å
38I97.6Very high96.2Very high64 Ų6449.4 Ų49.433%0.32828%0.283SS..EExtended strand (participates in β ladder)trans-133.1120.8173.4-44.5178.1000108.6E30 I31 Y40 I50E30-I38 WeakPolarHBondContact O-CA 3.45Å; E30-I38 VanDerWaalsContact O-CG2 3.27Å; E30-I38 WeakPolarHBondContact O-CG2 3.46Å; I31-I38 HydrophobicContact CB-CG1 4.41Å; I31-I38 HydrophobicContact CB-CG2 4.48Å; I31-I38 HydrophobicContact CD1-CD1 3.94Å; I31-I38 HydrophobicContact CD1-CG1 3.98Å; I31-I38 HydrophobicContact CG1-CD1 4.5Å; I31-I38 HydrophobicContact CG1-CG1 3.99Å; I38-Y40 HydrophobicContact CB-CE2 3.87Å; I38-Y40 HydrophobicContact CG2-CD2 3.98Å; I38-Y40 HydrophobicContact CG2-CE1 4.38Å; I38-Y40 HydrophobicContact CG2-CE2 3.25Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.49Å; I38-I50 HydrophobicContact CG2-CB 4.17Å; I38-I50 HydrophobicContact CG2-CD1 4.45Å
39N96.8Very high96.2Very high66 Ų6653.3 Ų53.335%0.35330%0.303SS..EExtended strand (participates in β ladder)trans-100.8146.2174.9-59.4-40000109.4W27 G29 E30W27-N39 HydrophobicContact CH2-CB 3.73Å; W27-N39 HydrophobicContact CZ2-CB 4.37Å; G29-N39 CarbonylContact C-O 3.59Å; G29-N39 WeakPolarHBondContact CA-O 3Å; E30-N39 HydrophobicContact CG-CB 4.15Å; E30-N39 PolarHBondContact N-O 2.88Å; E30-N39 PolarHBondContact O-N 2.71Å; E30-N39 PolarHBondContact OE1-ND2 2.83Å; E30-N39 VanDerWaalsContact OE1-ND2 3.17Å
40Y97.3Very high96.2Very high40 Ų4053.4 Ų53.416%0.15730%0.303CS..EExtended strand (participates in β ladder)trans-137.1153180-70.5-88000110.9I28 I38 P42 K45 F48 I50I28-Y40 WeakPolarHBondContact O-CA 3.39Å; I38-Y40 HydrophobicContact CB-CE2 3.87Å; I38-Y40 HydrophobicContact CG2-CD2 3.98Å; I38-Y40 HydrophobicContact CG2-CE1 4.38Å; I38-Y40 HydrophobicContact CG2-CE2 3.25Å; I38-Y40 VanDerWaalsContact CG2-CZ 3.49Å; Y40-P42 WeakPolarHBondContact O-CD 3.3Å; Y40-K45 HydrophobicContact CD2-CD 4.36Å; Y40-K45 HydrophobicContact CD2-CG 3.94Å; Y40-K45 HydrophobicContact CG-CB 4.11Å; Y40-K45 HydrophobicContact CG-CG 3.99Å; Y40-F48 WeakPolarHBondContact CE1-O 3.31Å; Y40-I50 HydrophobicContact CD1-CD1 4.34Å; Y40-I50 HydrophobicContact CE1-CD1 3.83Å; Y40-I50 HydrophobicContact CE1-CG1 3.82Å; Y40-I50 PolarHBondContact OH-N 3.17Å
41T96.6Very high96.3Very high29 Ų2955.4 Ų55.418%0.17832%0.318CS..  trans-64.6124.7157.3-67.70000108.7W27 I28 S43 L44 K45W27-T41 VanDerWaalsContact CE3-OG1 3.32Å; W27-T41 WeakPolarHBondContact O-CB 3.42Å; W27-T41 PolarHBondContact O-OG1 2.78Å; I28-T41 PolarHBondContact O-N 2.81Å; T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.17Å; T41-S43 PolarHBondContact O-N 3.48Å; T41-S43 VanDerWaalsContact O-N 3.14Å; T41-L44 HydrophobicContact CG2-CD1 4.3Å; T41-L44 HydrophobicContact CG2-CG 4.15Å; T41-L44 PolarHBondContact O-N 3.46Å; T41-K45 PolarHBondContact O-N 3.04Å
42P95.4Very high96.3Very high117 Ų11756.5 Ų56.576%0.7632%0.322SS*.THydrogen-bonded Turntrans-54-38.7-171.5-30.835.9000114.8Y40 L44Y40-P42 WeakPolarHBondContact O-CD 3.3Å; P42-L44 PolarHBondContact O-N 2.86Å
43S92.5Very high96.4Very high85 Ų8557.8 Ų57.859%0.59433%0.329SS*.THydrogen-bonded Turntrans-69.5-15.4179.3550000114.3T41T41-S43 VanDerWaalsContact C-N 3.28Å; T41-S43 WeakPolarHBondContact CG2-OG 3.17Å; T41-S43 PolarHBondContact O-N 3.48Å; T41-S43 VanDerWaalsContact O-N 3.14Å
44L93.6Very high96.4Very high4 Ų459 Ų592%0.02133%0.334CS..THydrogen-bonded Turntrans-110.7-14.9-172.6-57.6-174.1000113.4R18 E26 I28 T41 P42 D46 K47 F48R18-L44 VanDerWaalsContact NH2-CD2 3.31Å; E26-L44 HydrophobicContact CG-CD1 4.33Å; I28-L44 HydrophobicContact CB-CD1 4.47Å; I28-L44 HydrophobicContact CG1-CD1 4.07Å; T41-L44 HydrophobicContact CG2-CD1 4.3Å; T41-L44 HydrophobicContact CG2-CG 4.15Å; T41-L44 PolarHBondContact O-N 3.46Å; P42-L44 PolarHBondContact O-N 2.86Å; L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 2.91Å; L44-K47 PolarHBondContact O-N 3.23Å; L44-F48 HydrophobicContact CB-CD2 3.94Å; L44-F48 HydrophobicContact CB-CE2 4.16Å; L44-F48 HydrophobicContact CD2-CE2 4.25Å; L44-F48 WeakPolarHBondContact O-CD2 3.38Å; L44-F48 PolarHBondContact O-N 3.45Å
45K92.5Very high96.5Very high126 Ų12658.3 Ų58.355%0.54834%0.344SS..THydrogen-bonded Turntrans-55.3-35.8-175.8-175.8177.9177.6-179.10114Y40 T41 K47Y40-K45 HydrophobicContact CD2-CD 4.36Å; Y40-K45 HydrophobicContact CD2-CG 3.94Å; Y40-K45 HydrophobicContact CG-CB 4.11Å; Y40-K45 HydrophobicContact CG-CG 3.99Å; T41-K45 PolarHBondContact O-N 3.04Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 3.19Å
46D93.6Very high96.5Very high126 Ų12661.9 Ų61.967%0.67435%0.352SS*.THydrogen-bonded Turntrans-81.2-10.5-177.6-66.8-27000113.8L44L44-D46 VanDerWaalsContact C-N 3.27Å; L44-D46 PolarHBondContact O-N 2.91Å
47K95.6Very high96.5Very high15 Ų1561 Ų617%0.06534%0.341CS..THydrogen-bonded Turntrans-99-32.6-176.8-59.6-173.9178.6-168.30112.5L44 K45 S64 E69 D70L44-K47 PolarHBondContact O-N 3.23Å; K45-K47 VanDerWaalsContact C-N 3.29Å; K45-K47 PolarHBondContact O-N 3.19Å; K47-S64 PolarHBondContact O-N 2.98Å; K47-E69 IonicContact NZ-OE1 3.75Å; K47-E69 PolarHBondContact NZ-OE1 3.17Å; K47-D70 WeakPolarHBondContact CD-OD2 3.13Å; K47-D70 IonicContact NZ-OD1 3.37Å; K47-D70 PolarHBondContact NZ-OD1 2.85Å; K47-D70 IonicContact NZ-OD2 2.61Å; K47-D70 PolarHBondContact NZ-OD2 3.31Å
48F96.6Very high96.5Very high1 Ų159 Ų590%0.00433%0.329CS..EExtended strand (participates in β ladder)trans-123.9139.5-169.5-57-62.9000112.2I28 Y40 L44 L61 Q62 M63 V66 Y74I28-F48 HydrophobicContact CG2-CB 4.08Å; I28-F48 HydrophobicContact CG2-CD2 3.71Å; I28-F48 HydrophobicContact CG2-CE2 4.48Å; I28-F48 HydrophobicContact CG2-CG 4.07Å; Y40-F48 WeakPolarHBondContact CE1-O 3.31Å; L44-F48 HydrophobicContact CB-CD2 3.94Å; L44-F48 HydrophobicContact CB-CE2 4.16Å; L44-F48 HydrophobicContact CD2-CE2 4.25Å; L44-F48 WeakPolarHBondContact O-CD2 3.38Å; L44-F48 PolarHBondContact O-N 3.45Å; F48-L61 HydrophobicContact CB-CD1 3.78Å; F48-L61 HydrophobicContact CD1-CD1 4.35Å; F48-L61 HydrophobicContact CD1-CD2 4.34Å; F48-L61 HydrophobicContact CD1-CG 4.25Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; F48-Q62 CarbonylContact C-O 3.55Å; F48-Q62 WeakPolarHBondContact CA-O 3.19Å; F48-M63 HydrophobicContact CD1-CB 4.26Å; F48-M63 HydrophobicContact CD1-CG 3.79Å; F48-M63 HydrophobicContact CE1-CB 4.26Å; F48-M63 HydrophobicContact CE1-CE 4.3Å; F48-M63 HydrophobicContact CE1-CG 3.79Å; F48-M63 HydrophobicContact CE1-SD 4.08Å; F48-V66 HydrophobicContact CE1-CG1 3.77Å; F48-V66 HydrophobicContact CZ-CG1 4.22Å; F48-Y74 HydrophobicContact CE1-CE1 4.05Å; F48-Y74 HydrophobicContact CZ-CE1 4.07Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.37Å
49I97.1Very high96.6Very high81 Ų8156 Ų5642%0.41531%0.313SS..EExtended strand (participates in β ladder)trans-120.6119.9172.6-57.5170.4000107.6Q62I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 2.72Å; I49-Q62 PolarHBondContact O-N 2.57Å
50I98.3Very high96.7Very high3 Ų356.3 Ų56.32%0.01531%0.31CS..EExtended strand (participates in β ladder)trans-92135.4175.5-58173.2000108.7I31 I38 Y40 L59 L61I31-I50 HydrophobicContact CB-CG2 3.83Å; I31-I50 HydrophobicContact CG2-CG2 3.59Å; I38-I50 HydrophobicContact CG2-CB 4.17Å; I38-I50 HydrophobicContact CG2-CD1 4.45Å; Y40-I50 HydrophobicContact CD1-CD1 4.34Å; Y40-I50 HydrophobicContact CE1-CD1 3.83Å; Y40-I50 HydrophobicContact CE1-CG1 3.82Å; Y40-I50 PolarHBondContact OH-N 3.17Å; I50-L59 HydrophobicContact CG2-CD1 4.02Å; I50-L61 HydrophobicContact CG1-CD1 3.75Å
51S98.4Very high96.7Very high52 Ų5255.5 Ų55.536%0.36431%0.308SS..EExtended strand (participates in β ladder)trans-146.9166.1171.2630000110.5Y60S51-Y60 PolarHBondContact N-O 2.89Å; S51-Y60 PolarHBondContact O-N 2.91Å; S51-Y60 WeakPolarHBondContact OG-CB 3.47Å
52R98.4Very high96.8Very high25 Ų2559.5 Ų59.59%0.09433%0.325CS..EExtended strand (participates in β ladder)trans-142153.1-177.963.6-175.5-66158.22.3111.6F9 Y12 I31 N32 P33 S35 N54 T58 L59F9-R52 VanDerWaalsContact CD1-NH2 3.31Å; F9-R52 HydrophobicContact CE1-CB 4.21Å; F9-R52 VanDerWaalsContact CE1-NH2 3.25Å; F9-R52 HydrophobicContact CZ-CB 4.12Å; F9-R52 PolarHBondContact O-NH2 2.91Å; Y12-R52 PolarHBondContact O-NH1 2.93Å; I31-R52 HydrophobicContact CD1-CG 3.97Å; I31-R52 HydrophobicContact CG1-CG 4.4Å; I31-R52 HydrophobicContact CG2-CB 4.46Å; N32-R52 VanDerWaalsContact O-CD 3.32Å; N32-R52 WeakPolarHBondContact O-CD 3.48Å; N32-R52 PolarHBondContact O-NH1 3.28Å; N32-R52 VanDerWaalsContact O-NH1 3.1Å; P33-R52 VanDerWaalsContact CA-NH1 3.31Å; S35-R52 WeakPolarHBondContact OG-CD 3.42Å; S35-R52 WeakPolarHBondContact OG-CG 3.47Å; R52-N54 PolarHBondContact NE-OD1 2.83Å; R52-N54 PolarHBondContact NH2-OD1 2.77Å; R52-T58 CarbonylContact C-O 3.59Å; R52-T58 WeakPolarHBondContact CA-O 3.31Å; R52-L59 HydrophobicContact CB-CD1 4.19Å
53D98.2Very high96.8Very high40 Ų4056.8 Ų56.821%0.21430%0.303CS..EExtended strand (participates in β ladder)trans-125.9105.8171.3-175.9-25.4000108.2A55 K56 N57 T58 Y60D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 2.84Å; D53-K56 HydrophobicContact CB-CB 4.22Å; D53-K56 PolarHBondContact O-N 3.18Å; D53-K56 PolarHBondContact OD1-N 3.11Å; D53-K56 VanDerWaalsContact OD1-N 3.12Å; D53-K56 WeakPolarHBondContact OD2-CD 3.44Å; D53-K56 WeakPolarHBondContact OD2-CE 3.19Å; D53-K56 WeakPolarHBondContact OD2-CG 3.5Å; D53-K56 IonicContact OD2-NZ 2.76Å; D53-K56 PolarHBondContact OD2-NZ 3.14Å; D53-N57 PolarHBondContact O-N 2.83Å; D53-T58 PolarHBondContact N-O 3.03Å; D53-T58 PolarHBondContact O-N 2.8Å; D53-Y60 HydrophobicContact CB-CE2 3.85Å
54N97.8Very high96.8Very high59 Ų5956 Ų5632%0.31630%0.297SS..THydrogen-bonded Turntrans-70.7-29.3-177.9-72.4-16.8000112.4F9 P33 R52 K56 N57F9-N54 WeakPolarHBondContact CE1-OD1 3.36Å; P33-N54 PolarHBondContact O-ND2 3.08Å; R52-N54 PolarHBondContact NE-OD1 2.83Å; R52-N54 PolarHBondContact NH2-OD1 2.77Å; N54-K56 PolarHBondContact O-N 2.78Å; N54-N57 PolarHBondContact O-N 3.1Å; N54-N57 PolarHBondContact O-OD1 2.96Å
55A96.9Very high96.6Very high96 Ų9662.4 Ų62.479%0.79333%0.325SS*.THydrogen-bonded Turntrans-69.4-28.217700000111.6D53D53-A55 VanDerWaalsContact C-N 3.34Å; D53-A55 WeakPolarHBondContact OD1-CB 3.41Å; D53-A55 PolarHBondContact OD1-N 2.84Å
56K97.8Very high96.7Very high129 Ų12958.7 Ų58.756%0.56131%0.313SS*.THydrogen-bonded Turntrans-99.92.4177.4-61.9-177.8-166.4128.70114.1D53 N54 T58D53-K56 HydrophobicContact CB-CB 4.22Å; D53-K56 PolarHBondContact O-N 3.18Å; D53-K56 PolarHBondContact OD1-N 3.11Å; D53-K56 VanDerWaalsContact OD1-N 3.12Å; D53-K56 WeakPolarHBondContact OD2-CD 3.44Å; D53-K56 WeakPolarHBondContact OD2-CE 3.19Å; D53-K56 WeakPolarHBondContact OD2-CG 3.5Å; D53-K56 IonicContact OD2-NZ 2.76Å; D53-K56 PolarHBondContact OD2-NZ 3.14Å; N54-K56 PolarHBondContact O-N 2.78Å; K56-T58 PolarHBondContact O-N 2.82Å; K56-T58 VanDerWaalsContact O-N 3.12Å; K56-T58 PolarHBondContact O-OG1 2.61Å
57N97.8Very high96.8Very high65 Ų6559.3 Ų59.335%0.34831%0.305SS..THydrogen-bonded Turntrans47.139.5-171.5-61.7-36.8000112.9A4 F9 D53 N54A4-N57 PolarHBondContact N-O 2.96Å; F9-N57 HydrophobicContact CB-CB 3.9Å; F9-N57 WeakPolarHBondContact CB-OD1 3.42Å; F9-N57 HydrophobicContact CD1-CB 4.35Å; F9-N57 HydrophobicContact CG-CB 4.13Å; D53-N57 PolarHBondContact O-N 2.83Å; N54-N57 PolarHBondContact O-N 3.1Å; N54-N57 PolarHBondContact O-OD1 2.96Å
58T98.5Very high96.8Very high16 Ų1662.2 Ų62.210%0.09833%0.328CS..EExtended strand (participates in β ladder)trans-123.2131.2-169.6-600000112.1C2 R52 D53 K56 Y60C2-T58 CarbonylContact O-C 3.57Å; C2-T58 WeakPolarHBondContact O-CA 3.39Å; R52-T58 CarbonylContact C-O 3.59Å; R52-T58 WeakPolarHBondContact CA-O 3.31Å; D53-T58 PolarHBondContact N-O 3.03Å; D53-T58 PolarHBondContact O-N 2.8Å; K56-T58 PolarHBondContact O-N 2.82Å; K56-T58 VanDerWaalsContact O-N 3.12Å; K56-T58 PolarHBondContact O-OG1 2.61Å; T58-Y60 HydrophobicContact CG2-CD1 4.33Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.71Å; T58-Y60 HydrophobicContact CG2-CE2 3.66Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.33Å
59L98.6Very high96.7Very high0 Ų067.2 Ų67.20%035%0.351CS..EExtended strand (participates in β ladder)trans-97.1141.8171.1-170.871.3000110.5S1 C2 F9 M14 W16 I31 I50 R52 C76S1-L59 CarbonylContact C-O 3.44Å; S1-L59 WeakPolarHBondContact CA-O 3.31Å; C2-L59 HydrophobicContact CB-CB 4.43Å; C2-L59 PolarHBondContact N-O 3.14Å; C2-L59 PolarHBondContact O-N 3.31Å; F9-L59 HydrophobicContact CE2-CB 4.26Å; F9-L59 HydrophobicContact CZ-CB 4.21Å; M14-L59 HydrophobicContact CB-CD1 3.72Å; M14-L59 HydrophobicContact CB-CD2 3.89Å; M14-L59 HydrophobicContact CB-CG 4.32Å; W16-L59 HydrophobicContact CD2-CD2 4.28Å; W16-L59 HydrophobicContact CG-CD2 4.25Å; W16-L59 HydrophobicContact CZ2-CD2 4.17Å; W16-L59 HydrophobicContact CZ2-CG 4.27Å; W16-L59 VanDerWaalsContact NE1-CG 3.32Å; I31-L59 HydrophobicContact CG2-CD1 3.49Å; I31-L59 VanDerWaalsContact CG2-CD1 3.49Å; I50-L59 HydrophobicContact CG2-CD1 4.02Å; R52-L59 HydrophobicContact CB-CD1 4.19Å; L59-C76 HydrophobicContact CD2-CB 4.08Å
60Y98.6Very high96.6Very high73 Ų7363.3 Ų63.329%0.28633%0.331SS..EExtended strand (participates in β ladder)trans-123.9147.8179.8-58.9-86.3000110.9W16 S51 D53 T58W16-Y60 PolarHBondContact NE1-O 2.93Å; W16-Y60 VanDerWaalsContact NE1-O 3.11Å; S51-Y60 PolarHBondContact N-O 2.89Å; S51-Y60 PolarHBondContact O-N 2.91Å; S51-Y60 WeakPolarHBondContact OG-CB 3.47Å; D53-Y60 HydrophobicContact CB-CE2 3.85Å; T58-Y60 HydrophobicContact CG2-CD1 4.33Å; T58-Y60 HydrophobicContact CG2-CD2 4.28Å; T58-Y60 HydrophobicContact CG2-CE1 3.71Å; T58-Y60 HydrophobicContact CG2-CE2 3.66Å; T58-Y60 WeakPolarHBondContact CG2-OH 3.33Å
61L98.4Very high96.6Very high23 Ų2364.8 Ų64.812%0.1234%0.34CS..EExtended strand (participates in β ladder)trans-131.4105.4170.9-171.465.5000106.6W16 I28 F48 I50 M63 Y74W16-L61 HydrophobicContact CB-CD1 4.3Å; W16-L61 HydrophobicContact CB-CD2 4.23Å; W16-L61 HydrophobicContact CD2-CB 3.81Å; W16-L61 HydrophobicContact CD2-CD1 4.48Å; W16-L61 HydrophobicContact CD2-CD2 3.84Å; W16-L61 HydrophobicContact CD2-CG 4.28Å; W16-L61 HydrophobicContact CE3-CB 4.39Å; W16-L61 HydrophobicContact CE3-CD2 3.97Å; W16-L61 HydrophobicContact CG-CB 4.12Å; W16-L61 HydrophobicContact CG-CD1 3.95Å; W16-L61 HydrophobicContact CG-CD2 3.95Å; W16-L61 HydrophobicContact CG-CG 4.26Å; W16-L61 HydrophobicContact CH2-CB 4.49Å; W16-L61 HydrophobicContact CZ2-CB 3.89Å; I28-L61 HydrophobicContact CD1-CD2 3.98Å; I28-L61 HydrophobicContact CG2-CD1 4.37Å; F48-L61 HydrophobicContact CB-CD1 3.78Å; F48-L61 HydrophobicContact CD1-CD1 4.35Å; F48-L61 HydrophobicContact CD1-CD2 4.34Å; F48-L61 HydrophobicContact CD1-CG 4.25Å; F48-L61 HydrophobicContact CG-CD1 4.25Å; I50-L61 HydrophobicContact CG1-CD1 3.75Å; L61-M63 HydrophobicContact CD2-CE 3.61Å; L61-M63 HydrophobicContact CG-CE 4.26Å; L61-M63 HydrophobicContact CG-CG 4.48Å; L61-Y74 HydrophobicContact CD2-CD1 3.71Å; L61-Y74 HydrophobicContact CD2-CE1 4.02Å
62Q98Very high96.6Very high114 Ų11462.5 Ų62.553%0.53333%0.325SS..EExtended strand (participates in β ladder)trans-86.2130.5171.8175.9177.4-11.800108.7F48 I49F48-Q62 CarbonylContact C-O 3.55Å; F48-Q62 WeakPolarHBondContact CA-O 3.19Å; I49-Q62 HydrophobicContact CB-CB 4.22Å; I49-Q62 PolarHBondContact N-O 2.72Å; I49-Q62 PolarHBondContact O-N 2.57Å
63M95.9Very high96.6Very high59 Ų5964.4 Ų64.429%0.29134%0.336SS..EExtended strand (participates in β ladder)trans-113.3114.8-176.8-56.5-169.6175.100108.6F48 L61 V66 Y74 V97F48-M63 HydrophobicContact CD1-CB 4.26Å; F48-M63 HydrophobicContact CD1-CG 3.79Å; F48-M63 HydrophobicContact CE1-CB 4.26Å; F48-M63 HydrophobicContact CE1-CE 4.3Å; F48-M63 HydrophobicContact CE1-CG 3.79Å; F48-M63 HydrophobicContact CE1-SD 4.08Å; L61-M63 HydrophobicContact CD2-CE 3.61Å; L61-M63 HydrophobicContact CG-CE 4.26Å; L61-M63 HydrophobicContact CG-CG 4.48Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.44Å; M63-V66 HydrophobicContact SD-CG1 4.37Å; M63-Y74 HydrophobicContact CE-CD1 3.48Å; M63-Y74 VanDerWaalsContact CE-CD1 3.48Å; M63-Y74 HydrophobicContact CE-CD2 4.09Å; M63-Y74 HydrophobicContact CE-CE1 3.36Å; M63-Y74 HydrophobicContact CE-CE2 4.02Å; M63-Y74 HydrophobicContact CE-CG 3.83Å; M63-Y74 HydrophobicContact SD-CE1 4.5Å; M63-V97 HydrophobicContact CE-CG2 4.21Å; M63-V97 HydrophobicContact SD-CG1 4.21Å
64S91.2Very high96.6Very high68 Ų6862.7 Ų62.748%0.47633%0.327SS..SBendtrans-115.8-41.7-171-58.40000114K47K47-S64 PolarHBondContact O-N 2.98Å
65K91.2Very high96.7Very high140 Ų14061.6 Ų61.661%0.60932%0.319SS*.SBendtrans-117.841-175.7-60.2-178.5-173.9169.30111.8
66V94.7Very high96.7Very high48 Ų4857.5 Ų57.529%0.29128%0.284SS..  trans-72.8145.4-179.1-69.40000111.4F48 M63 D70 V99F48-V66 HydrophobicContact CE1-CG1 3.77Å; F48-V66 HydrophobicContact CZ-CG1 4.22Å; M63-V66 HydrophobicContact CB-CG1 3.77Å; M63-V66 HydrophobicContact CG-CG1 4.44Å; M63-V66 HydrophobicContact SD-CG1 4.37Å; V66-D70 WeakPolarHBondContact CA-OD2 3.2Å; V66-D70 HydrophobicContact CB-CB 4.23Å; V66-D70 HydrophobicContact CG1-CB 4.26Å; V66-V99 HydrophobicContact CB-CG2 4.23Å; V66-V99 HydrophobicContact CG2-CG1 4.4Å; V66-V99 HydrophobicContact CG2-CG2 4.08Å
67R95.1Very high96.7Very high138 Ų13851.4 Ų51.452%0.52126%0.258SS..  trans-124.5171.7177.9-74.3178.5-90.7167.2-9.5109.2E69 D70 V99R67-E69 HydrophobicContact CB-CG 3.82Å; R67-E69 IonicContact CZ-OE1 3.96Å; R67-E69 IonicContact NE-OE1 2.74Å; R67-E69 PolarHBondContact NE-OE1 3.15Å; R67-E69 IonicContact NH1-OE1 2.81Å; R67-E69 PolarHBondContact NH1-OE1 2.8Å; R67-E69 IonicContact NH1-OE2 2.71Å; R67-E69 IonicContact NH2-OE1 2.8Å; R67-E69 PolarHBondContact O-N 2.93Å; R67-E69 VanDerWaalsContact O-N 3.15Å; R67-D70 PolarHBondContact N-OD2 3.04Å; R67-D70 WeakPolarHBondContact O-CB 3.34Å; R67-D70 PolarHBondContact O-N 3.12Å; R67-V99 WeakPolarHBondContact O-CB 3.25Å
68S95.6Very high96.5Very high76 Ų7648.8 Ų48.853%0.53124%0.243SC..G310 helixtrans-55.2-34.1178.953.30000113.3D70 T71 V99S68-D70 PolarHBondContact O-N 3Å; S68-T71 WeakPolarHBondContact O-CB 3.27Å; S68-T71 PolarHBondContact O-N 2.73Å; S68-T71 VanDerWaalsContact O-N 3.1Å; S68-T71 PolarHBondContact O-OG1 2.82Å; S68-V99 WeakPolarHBondContact CA-O 3.28Å
69E94.1Very high96.1Very high106 Ų10648.2 Ų48.250%0.49524%0.24SC..G310 helixtrans-60.5-18.417367.6-166-152.800114.5K47 R67 T71K47-E69 IonicContact NZ-OE1 3.75Å; K47-E69 PolarHBondContact NZ-OE1 3.17Å; R67-E69 HydrophobicContact CB-CG 3.82Å; R67-E69 IonicContact CZ-OE1 3.96Å; R67-E69 IonicContact NE-OE1 2.74Å; R67-E69 PolarHBondContact NE-OE1 3.15Å; R67-E69 IonicContact NH1-OE1 2.81Å; R67-E69 PolarHBondContact NH1-OE1 2.8Å; R67-E69 IonicContact NH1-OE2 2.71Å; R67-E69 IonicContact NH2-OE1 2.8Å; R67-E69 PolarHBondContact O-N 2.93Å; R67-E69 VanDerWaalsContact O-N 3.15Å; E69-T71 VanDerWaalsContact C-N 3.31Å
70D96.1Very high95.3Very high0 Ų049.6 Ų49.60%025%0.246CC..G310 helixtrans-89.23177.9-57.4-57.5000112.4R18 K47 V66 R67 S68 A72 Y74R18-D70 IonicContact CZ-OD1 2.78Å; R18-D70 IonicContact NH1-OD1 3.19Å; R18-D70 PolarHBondContact NH1-OD1 3.01Å; R18-D70 IonicContact NH2-OD1 3.69Å; K47-D70 WeakPolarHBondContact CD-OD2 3.13Å; K47-D70 IonicContact NZ-OD1 3.37Å; K47-D70 PolarHBondContact NZ-OD1 2.85Å; K47-D70 IonicContact NZ-OD2 2.61Å; K47-D70 PolarHBondContact NZ-OD2 3.31Å; V66-D70 WeakPolarHBondContact CA-OD2 3.2Å; V66-D70 HydrophobicContact CB-CB 4.23Å; V66-D70 HydrophobicContact CG1-CB 4.26Å; R67-D70 PolarHBondContact N-OD2 3.04Å; R67-D70 WeakPolarHBondContact O-CB 3.34Å; R67-D70 PolarHBondContact O-N 3.12Å; S68-D70 PolarHBondContact O-N 3Å; D70-A72 PolarHBondContact O-N 3.1Å; D70-Y74 PolarHBondContact O-OH 3.06Å
71T97.7Very high94.2Very high33 Ų3352.4 Ų52.420%0.20226%0.257CS..  trans-60.5117.4171.2-670000110.5P21 S68 E69 V97 T98 V99P21-T71 VanDerWaalsContact CD-O 3.3Å; P21-T71 WeakPolarHBondContact CD-O 3.11Å; S68-T71 WeakPolarHBondContact O-CB 3.27Å; S68-T71 PolarHBondContact O-N 2.73Å; S68-T71 VanDerWaalsContact O-N 3.1Å; S68-T71 PolarHBondContact O-OG1 2.82Å; E69-T71 VanDerWaalsContact C-N 3.31Å; T71-V97 WeakPolarHBondContact CA-O 3.21Å; T71-T98 HydrophobicContact CG2-CG2 4.26Å; T71-V99 PolarHBondContact OG1-N 3.1Å; T71-V99 PolarHBondContact OG1-O 3.15Å
72A98.1Very high92.9Very high5 Ų558 Ų584%0.04128%0.278CS..EExtended strand (participates in β ladder)trans-163.8167-173.900000112.1R18 Q19 A20 D70 Y74 V97R18-A72 HydrophobicContact CB-CB 3.96Å; R18-A72 HydrophobicContact CG-CB 4.49Å; Q19-A72 WeakPolarHBondContact O-CA 3.32Å; Q19-A72 VanDerWaalsContact O-CB 3.3Å; Q19-A72 WeakPolarHBondContact O-CB 3.25Å; A20-A72 HydrophobicContact CB-CB 4.49Å; D70-A72 PolarHBondContact O-N 3.1Å; A72-Y74 HydrophobicContact CB-CD2 4.19Å; A72-Y74 HydrophobicContact CB-CE2 3.74Å; A72-Y74 WeakPolarHBondContact O-CD2 2.96Å; A72-V97 PolarHBondContact N-O 3.45Å; A72-V97 VanDerWaalsContact N-O 3.08Å; A72-V97 PolarHBondContact O-N 3.06Å
73L98.4Very high91.8Very high65 Ų6555.9 Ų55.934%0.3429%0.287SS..EExtended strand (participates in β ladder)trans-79.2133.8156.9-73.9164.3000109R18 Q19 Y75 T95R18-L73 CarbonylContact C-O 3.59Å; R18-L73 WeakPolarHBondContact CA-O 3.29Å; R18-L73 WeakPolarHBondContact CB-O 3.46Å; Q19-L73 HydrophobicContact CB-CB 4.49Å; Q19-L73 PolarHBondContact N-O 3.37Å; Q19-L73 PolarHBondContact O-N 3.11Å; L73-Y75 HydrophobicContact CB-CE2 3.57Å; L73-Y75 WeakPolarHBondContact CB-OH 3.4Å; L73-Y75 VanDerWaalsContact CD1-OH 3.26Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.49Å; L73-T95 CarbonylContact C-O 3.48Å; L73-T95 WeakPolarHBondContact CA-O 3.37Å
74Y98.6Very high90.8Very high3 Ų361.2 Ų61.21%0.01232%0.316CS..EExtended strand (participates in β ladder)trans-115.6127.8179.9-74.5-101.6000110.4V17 R18 I28 F48 L61 M63 D70 A72 G94 T95 V97V17-Y74 CarbonylContact O-C 3.6Å; V17-Y74 WeakPolarHBondContact O-CA 3.38Å; R18-Y74 HydrophobicContact CB-CD1 3.94Å; R18-Y74 HydrophobicContact CB-CE1 3.96Å; R18-Y74 HydrophobicContact CB-CG 4.28Å; I28-Y74 HydrophobicContact CD1-CD1 3.63Å; I28-Y74 HydrophobicContact CD1-CE1 3.56Å; F48-Y74 HydrophobicContact CE1-CE1 4.05Å; F48-Y74 HydrophobicContact CZ-CE1 4.07Å; F48-Y74 WeakPolarHBondContact CZ-OH 3.37Å; L61-Y74 HydrophobicContact CD2-CD1 3.71Å; L61-Y74 HydrophobicContact CD2-CE1 4.02Å; M63-Y74 HydrophobicContact CE-CD1 3.48Å; M63-Y74 VanDerWaalsContact CE-CD1 3.48Å; M63-Y74 HydrophobicContact CE-CD2 4.09Å; M63-Y74 HydrophobicContact CE-CE1 3.36Å; M63-Y74 HydrophobicContact CE-CE2 4.02Å; M63-Y74 HydrophobicContact CE-CG 3.83Å; M63-Y74 HydrophobicContact SD-CE1 4.5Å; D70-Y74 PolarHBondContact O-OH 3.06Å; A72-Y74 HydrophobicContact CB-CD2 4.19Å; A72-Y74 HydrophobicContact CB-CE2 3.74Å; A72-Y74 WeakPolarHBondContact O-CD2 2.96Å; Y74-G94 CarbonylContact O-C 3.4Å; Y74-G94 VanDerWaalsContact O-CA 3.22Å; Y74-G94 WeakPolarHBondContact O-CA 3.32Å; Y74-T95 PolarHBondContact N-O 2.95Å; Y74-T95 PolarHBondContact O-N 3.25Å; Y74-V97 HydrophobicContact CD2-CB 3.82Å; Y74-V97 HydrophobicContact CD2-CG2 3.69Å; Y74-V97 HydrophobicContact CE2-CB 3.74Å; Y74-V97 HydrophobicContact CE2-CG1 4.46Å; Y74-V97 HydrophobicContact CE2-CG2 4.06Å; Y74-V97 HydrophobicContact CG-CG2 4.44Å
75Y98.5Very high89.6Confident36 Ų3666.9 Ų66.914%0.14133%0.329CS..EExtended strand (participates in β ladder)trans-120.5138.5-176.1-53.5-92.6000109.6W16 V17 Q19 L25 L73 W91 G92 G94W16-Y75 CarbonylContact C-O 3.39Å; W16-Y75 WeakPolarHBondContact CA-O 3.5Å; V17-Y75 PolarHBondContact N-O 3.12Å; V17-Y75 PolarHBondContact O-N 3Å; Q19-Y75 HydrophobicContact CB-CE2 4.01Å; L25-Y75 HydrophobicContact CD2-CD2 4.27Å; L25-Y75 HydrophobicContact CD2-CE2 4.18Å; L73-Y75 HydrophobicContact CB-CE2 3.57Å; L73-Y75 WeakPolarHBondContact CB-OH 3.4Å; L73-Y75 VanDerWaalsContact CD1-OH 3.26Å; L73-Y75 WeakPolarHBondContact CD1-OH 3.49Å; Y75-W91 HydrophobicContact CG-CE3 4.24Å; Y75-W91 HydrophobicContact CG-CZ3 4.32Å; Y75-G92 WeakPolarHBondContact CD1-O 3.43Å; Y75-G94 VanDerWaalsContact CE1-CA 3.48Å
76C97.8Very high88.7Confident10 Ų1064.7 Ų64.77%0.06832%0.317CS..EExtended strand (participates in β ladder)trans-88.5146.3157.854.50000108.9C2 S15 W16 L59 G92C2-C76 HydrophobicContact CB-CB 3.34Å; C2-C76 WeakPolarHBondContact CB-SG 3.22Å; C2-C76 WeakPolarHBondContact SG-CB 3.35Å; C2-C76 CovalentContact SG-SG 2.01Å; C2-C76 PolarHBondContact SG-SG 3.35Å; S15-C76 CarbonylContact O-C 3.59Å; S15-C76 VanDerWaalsContact O-CA 3.3Å; S15-C76 WeakPolarHBondContact O-CA 3.23Å; W16-C76 HydrophobicContact CE3-CB 4.41Å; W16-C76 HydrophobicContact CH2-CB 4.25Å; W16-C76 HydrophobicContact CZ2-CB 4.45Å; W16-C76 HydrophobicContact CZ3-CB 4.23Å; L59-C76 HydrophobicContact CD2-CB 4.08Å; C76-G92 PolarHBondContact O-N 2.73Å
77A97.3Very high88.2Confident2 Ų264.6 Ų64.62%0.01732%0.322CS..EExtended strand (participates in β ladder)trans-142.7150.1176.500000111.2S15 P79 M88 Y90 W91S15-A77 PolarHBondContact N-O 2.76Å; S15-A77 PolarHBondContact O-N 3.41Å; A77-P79 WeakPolarHBondContact O-CD 3.21Å; A77-M88 HydrophobicContact CB-CB 4.19Å; A77-M88 HydrophobicContact CB-CG 4.2Å; A77-M88 HydrophobicContact CB-SD 3.68Å; A77-Y90 CarbonylContact C-O 3.57Å; A77-Y90 WeakPolarHBondContact CA-O 3.31Å; A77-W91 HydrophobicContact CB-CD2 3.93Å; A77-W91 HydrophobicContact CB-CE3 4.03Å; A77-W91 HydrophobicContact CB-CG 4.44Å; A77-W91 HydrophobicContact CB-CH2 4.42Å; A77-W91 HydrophobicContact CB-CZ2 4.34Å; A77-W91 HydrophobicContact CB-CZ3 4.27Å
78R95.1Very high87.8Confident10 Ų1060.1 Ų60.14%0.03831%0.307CS..EExtended strand (participates in β ladder)trans-95.3115.7169.7-172.7-174.884159.313.5108.6F7 Y12 M14 E80 M88 D89 Y90F7-R78 HydrophobicContact CE2-CG 4.29Å; F7-R78 HydrophobicContact CZ-CB 4.4Å; F7-R78 HydrophobicContact CZ-CG 4.47Å; Y12-R78 HydrophobicContact CD1-CG 4.19Å; Y12-R78 HydrophobicContact CG-CG 4.12Å; M14-R78 HydrophobicContact CE-CB 4.47Å; M14-R78 HydrophobicContact SD-CB 4.19Å; M14-R78 HydrophobicContact SD-CG 4.2Å; R78-E80 IonicContact CZ-OE1 2.73Å; R78-E80 IonicContact CZ-OE2 3.69Å; R78-E80 IonicContact NH2-OE1 3.27Å; R78-E80 PolarHBondContact NH2-OE1 2.63Å; R78-E80 VanDerWaalsContact NH2-OE1 3.1Å; R78-E80 IonicContact NH2-OE2 3.58Å; R78-E80 PolarHBondContact NH2-OE2 3.23Å; R78-M88 VanDerWaalsContact O-CA 3.31Å; R78-M88 WeakPolarHBondContact O-CA 3.43Å; R78-D89 IonicContact CZ-OD1 3.15Å; R78-D89 IonicContact CZ-OD2 2.83Å; R78-D89 IonicContact NE-OD1 2.96Å; R78-D89 PolarHBondContact NE-OD1 3.19Å; R78-D89 IonicContact NE-OD2 3.52Å; R78-D89 IonicContact NH2-OD1 3.41Å; R78-D89 IonicContact NH2-OD2 3.1Å; R78-D89 PolarHBondContact NH2-OD2 3.08Å; R78-D89 PolarHBondContact O-N 3.02Å; R78-D89 VanDerWaalsContact O-OD1 3.1Å; R78-Y90 HydrophobicContact CB-CD2 4.45Å; R78-Y90 PolarHBondContact N-O 3.17Å; R78-Y90 VanDerWaalsContact NH2-CE2 3.27Å
79P89.1Confident87.5Confident4 Ų459.3 Ų59.33%0.02630%0.297CS..EExtended strand (participates in β ladder)trans-76140.616429.6-35.7000111.5W13 A77 Y86 A87W13-P79 HydrophobicContact CB-CG 3.67Å; W13-P79 VanDerWaalsContact O-CD 3.31Å; W13-P79 WeakPolarHBondContact O-CD 3.36Å; A77-P79 WeakPolarHBondContact O-CD 3.21Å; P79-Y86 HydrophobicContact CB-CD2 4.37Å; P79-Y86 HydrophobicContact CB-CE1 4.23Å; P79-Y86 HydrophobicContact CB-CE2 3.45Å; P79-Y86 VanDerWaalsContact CB-CE2 3.45Å; P79-Y86 WeakPolarHBondContact CB-OH 3.46Å; P79-Y86 HydrophobicContact CG-CE2 4.44Å; P79-A87 WeakPolarHBondContact CA-O 3.46Å
80E82.2Confident87.4Confident28 Ų2859.4 Ų59.413%0.13129%0.293CS..EExtended strand (participates in β ladder)trans-130.4135.1171.7-166.1160.9-134.700110.3R78 Y82 A87R78-E80 IonicContact CZ-OE1 2.73Å; R78-E80 IonicContact CZ-OE2 3.69Å; R78-E80 IonicContact NH2-OE1 3.27Å; R78-E80 PolarHBondContact NH2-OE1 2.63Å; R78-E80 VanDerWaalsContact NH2-OE1 3.1Å; R78-E80 IonicContact NH2-OE2 3.58Å; R78-E80 PolarHBondContact NH2-OE2 3.23Å; E80-Y82 HydrophobicContact CB-CD2 4.36Å; E80-Y82 HydrophobicContact CB-CE2 3.88Å; E80-Y82 VanDerWaalsContact CD-CZ 3.45Å; E80-Y82 HydrophobicContact CG-CD2 4.03Å; E80-Y82 HydrophobicContact CG-CE2 3.47Å; E80-Y82 VanDerWaalsContact CG-CE2 3.47Å; E80-Y82 WeakPolarHBondContact OE2-CE2 3.05Å; E80-Y82 PolarHBondContact OE2-OH 3.23Å; E80-A87 PolarHBondContact N-O 2.95Å; E80-A87 PolarHBondContact O-N 2.99Å; E80-A87 VanDerWaalsContact O-N 3.17Å
81Y75.1Confident87.4Confident132 Ų13264.2 Ų64.252%0.51831%0.312SS..EExtended strand (participates in β ladder)trans-98.5114.3177.6-72.7-89.9000109.4Y86Y81-Y86 AromaticContact CD1-CD2 3.83Å; Y81-Y86 HydrophobicContact CD1-CD2 3.83Å; Y81-Y86 HydrophobicContact CD2-CD2 4.2Å; Y81-Y86 HydrophobicContact CD2-CE2 4.38Å; Y81-Y86 AromaticContact CE1-CD2 3.34Å; Y81-Y86 HydrophobicContact CE1-CD2 3.34Å; Y81-Y86 AromaticContact CE1-CE2 3.95Å; Y81-Y86 HydrophobicContact CE1-CE2 3.95Å; Y81-Y86 HydrophobicContact CE1-CG 4.3Å; Y81-Y86 AromaticContact CE2-CD2 3.74Å; Y81-Y86 HydrophobicContact CE2-CD2 3.74Å; Y81-Y86 AromaticContact CE2-CE2 3.61Å; Y81-Y86 HydrophobicContact CE2-CE2 3.61Å; Y81-Y86 HydrophobicContact CG-CD2 4.24Å; Y81-Y86 AromaticContact CZ-CD2 3.28Å; Y81-Y86 AromaticContact CZ-CE2 3.36Å; Y81-Y86 VanDerWaalsContact OH-CE2 3.29Å; Y81-Y86 WeakPolarHBondContact OH-CE2 3.23Å
82Y70.7Confident87.4Confident141 Ų14163.9 Ų63.955%0.55332%0.315SS*.EExtended strand (participates in β ladder)trans-107.685.6172.2-72.1-83.4000109.3E80 N84 Y85E80-Y82 HydrophobicContact CB-CD2 4.36Å; E80-Y82 HydrophobicContact CB-CE2 3.88Å; E80-Y82 VanDerWaalsContact CD-CZ 3.45Å; E80-Y82 HydrophobicContact CG-CD2 4.03Å; E80-Y82 HydrophobicContact CG-CE2 3.47Å; E80-Y82 VanDerWaalsContact CG-CE2 3.47Å; E80-Y82 WeakPolarHBondContact OE2-CE2 3.05Å; E80-Y82 PolarHBondContact OE2-OH 3.23Å; Y82-N84 PolarHBondContact O-N 2.81Å; Y82-N84 VanDerWaalsContact O-N 3.15Å; Y82-Y85 PolarHBondContact N-O 3.05Å; Y82-Y85 PolarHBondContact O-N 2.79Å; Y82-Y85 VanDerWaalsContact O-N 3.08Å
83G76.2Confident87.3Confident70 Ų7072.6 Ų72.672%0.72235%0.354SS*.THydrogen-bonded Turntrans63.4-113.9-173.400000111
84N74.3Confident87.2Confident171 Ų17171 Ų7191%0.91435%0.354SS*.THydrogen-bonded Turntrans-90.1-0.2177.9-66.2-25000113.8Y82Y82-N84 PolarHBondContact O-N 2.81Å; Y82-N84 VanDerWaalsContact O-N 3.15Å
85Y66.2Low87.2Confident187 Ų18774.7 Ų74.773%0.73338%0.377SS*.EExtended strand (participates in β ladder)trans-99.9129.6-178-67.2-80.9000111.3Y82Y82-Y85 PolarHBondContact N-O 3.05Å; Y82-Y85 PolarHBondContact O-N 2.79Å; Y82-Y85 VanDerWaalsContact O-N 3.08Å
86Y72.3Confident87.2Confident94 Ų9476.8 Ų76.837%0.36940%0.397SS..EExtended strand (participates in β ladder)trans-105.9116.3172.2-174.3-100.3000108.9E30 P79 Y81 M88E30-Y86 PolarHBondContact OE2-OH 2.8Å; P79-Y86 HydrophobicContact CB-CD2 4.37Å; P79-Y86 HydrophobicContact CB-CE1 4.23Å; P79-Y86 HydrophobicContact CB-CE2 3.45Å; P79-Y86 VanDerWaalsContact CB-CE2 3.45Å; P79-Y86 WeakPolarHBondContact CB-OH 3.46Å; P79-Y86 HydrophobicContact CG-CE2 4.44Å; Y81-Y86 AromaticContact CD1-CD2 3.83Å; Y81-Y86 HydrophobicContact CD1-CD2 3.83Å; Y81-Y86 HydrophobicContact CD2-CD2 4.2Å; Y81-Y86 HydrophobicContact CD2-CE2 4.38Å; Y81-Y86 AromaticContact CE1-CD2 3.34Å; Y81-Y86 HydrophobicContact CE1-CD2 3.34Å; Y81-Y86 AromaticContact CE1-CE2 3.95Å; Y81-Y86 HydrophobicContact CE1-CE2 3.95Å; Y81-Y86 HydrophobicContact CE1-CG 4.3Å; Y81-Y86 AromaticContact CE2-CD2 3.74Å; Y81-Y86 HydrophobicContact CE2-CD2 3.74Å; Y81-Y86 AromaticContact CE2-CE2 3.61Å; Y81-Y86 HydrophobicContact CE2-CE2 3.61Å; Y81-Y86 HydrophobicContact CG-CD2 4.24Å; Y81-Y86 AromaticContact CZ-CD2 3.28Å; Y81-Y86 AromaticContact CZ-CE2 3.36Å; Y81-Y86 VanDerWaalsContact OH-CE2 3.29Å; Y81-Y86 WeakPolarHBondContact OH-CE2 3.23Å; Y86-M88 HydrophobicContact CE1-CE 4.13Å
87A82.9Confident87.2Confident46 Ų4678 Ų7838%0.3840%0.404SS..EExtended strand (participates in β ladder)trans-129.7148.417600000110.1P79 E80P79-A87 WeakPolarHBondContact CA-O 3.46Å; E80-A87 PolarHBondContact N-O 2.95Å; E80-A87 PolarHBondContact O-N 2.99Å; E80-A87 VanDerWaalsContact O-N 3.17Å
88M88.1Confident87.2Confident43 Ų4383.1 Ų83.121%0.21244%0.435CS..EExtended strand (participates in β ladder)trans-98.5105.2168-69-178.6-177.800108.1V17 A77 R78 Y86 W91V17-M88 HydrophobicContact CG2-CE 4.15Å; V17-M88 HydrophobicContact CG2-SD 3.87Å; A77-M88 HydrophobicContact CB-CB 4.19Å; A77-M88 HydrophobicContact CB-CG 4.2Å; A77-M88 HydrophobicContact CB-SD 3.68Å; R78-M88 VanDerWaalsContact O-CA 3.31Å; R78-M88 WeakPolarHBondContact O-CA 3.43Å; Y86-M88 HydrophobicContact CE1-CE 4.13Å; M88-W91 HydrophobicContact CB-CZ2 3.61Å; M88-W91 HydrophobicContact CG-CZ2 4.19Å; M88-W91 PolarHBondContact O-NE1 3.14Å; M88-W91 HydrophobicContact SD-CH2 3.77Å; M88-W91 HydrophobicContact SD-CZ2 3.54Å; M88-W91 VanDerWaalsContact SD-CZ2 3.54Å
89D88.2Confident87.2Confident59 Ų5984 Ų8432%0.31644%0.442SS..EExtended strand (participates in β ladder)trans-99.5-22.9-167.671-41.4000112.9R78R78-D89 IonicContact CZ-OD1 3.15Å; R78-D89 IonicContact CZ-OD2 2.83Å; R78-D89 IonicContact NE-OD1 2.96Å; R78-D89 PolarHBondContact NE-OD1 3.19Å; R78-D89 IonicContact NE-OD2 3.52Å; R78-D89 IonicContact NH2-OD1 3.41Å; R78-D89 IonicContact NH2-OD2 3.1Å; R78-D89 PolarHBondContact NH2-OD2 3.08Å; R78-D89 PolarHBondContact O-N 3.02Å; R78-D89 VanDerWaalsContact O-OD1 3.1Å
90Y92.6Very high87.3Confident109 Ų10988.9 Ų88.943%0.42748%0.476SS..EExtended strand (participates in β ladder)trans-115.3134.4168-67.4-101.1000111.5F7 A77 R78F7-Y90 HydrophobicContact CD1-CD1 4.49Å; A77-Y90 CarbonylContact C-O 3.57Å; A77-Y90 WeakPolarHBondContact CA-O 3.31Å; R78-Y90 HydrophobicContact CB-CD2 4.45Å; R78-Y90 PolarHBondContact N-O 3.17Å; R78-Y90 VanDerWaalsContact NH2-CE2 3.27Å
91W96.4Very high87.3Confident101 Ų10196 Ų9638%0.38353%0.529SS..EExtended strand (participates in β ladder)trans-129137.7178.2-70.877.7000111.1V17 L25 Y75 A77 M88V17-W91 HydrophobicContact CB-CH2 4.1Å; V17-W91 HydrophobicContact CB-CZ3 3.83Å; V17-W91 HydrophobicContact CG1-CH2 3.98Å; V17-W91 HydrophobicContact CG1-CZ3 3.95Å; V17-W91 HydrophobicContact CG2-CH2 3.81Å; V17-W91 HydrophobicContact CG2-CZ3 3.92Å; L25-W91 HydrophobicContact CD1-CH2 3.91Å; L25-W91 HydrophobicContact CD1-CZ3 4.36Å; L25-W91 HydrophobicContact CD2-CZ3 4.3Å; Y75-W91 HydrophobicContact CG-CE3 4.24Å; Y75-W91 HydrophobicContact CG-CZ3 4.32Å; A77-W91 HydrophobicContact CB-CD2 3.93Å; A77-W91 HydrophobicContact CB-CE3 4.03Å; A77-W91 HydrophobicContact CB-CG 4.44Å; A77-W91 HydrophobicContact CB-CH2 4.42Å; A77-W91 HydrophobicContact CB-CZ2 4.34Å; A77-W91 HydrophobicContact CB-CZ3 4.27Å; M88-W91 HydrophobicContact CB-CZ2 3.61Å; M88-W91 HydrophobicContact CG-CZ2 4.19Å; M88-W91 PolarHBondContact O-NE1 3.14Å; M88-W91 HydrophobicContact SD-CH2 3.77Å; M88-W91 HydrophobicContact SD-CZ2 3.54Å; M88-W91 VanDerWaalsContact SD-CZ2 3.54Å
92G96.8Very high87.9Confident26 Ų2694.3 Ų94.327%0.26853%0.529SS..  trans-69.1160.1162.900000111.1Y75 C76 G94Y75-G92 WeakPolarHBondContact CD1-O 3.43Å; C76-G92 PolarHBondContact O-N 2.73Å; G92-G94 PolarHBondContact O-N 2.58Å; G92-G94 VanDerWaalsContact O-N 3.12Å
93Q96.5Very high88.8Confident187 Ų18791.8 Ų91.887%0.87453%0.528SS*.  trans-64.8-15.8178.6-64.9-61.5-46.200113.7
94G97.2Very high89.5Confident33 Ų3393 Ų9334%0.3452%0.517SS..  trans88.3155.3-176.200000112.8Y74 Y75 G92Y74-G94 CarbonylContact O-C 3.4Å; Y74-G94 VanDerWaalsContact O-CA 3.22Å; Y74-G94 WeakPolarHBondContact O-CA 3.32Å; Y75-G94 VanDerWaalsContact CE1-CA 3.48Å; G92-G94 PolarHBondContact O-N 2.58Å; G92-G94 VanDerWaalsContact O-N 3.12Å
95T98.2Very high90.4Very high79 Ų7988.4 Ų88.449%0.48549%0.494SS..EExtended strand (participates in β ladder)trans-132.6135.1172.9-170.20000109.9L73 Y74 V97L73-T95 CarbonylContact C-O 3.48Å; L73-T95 WeakPolarHBondContact CA-O 3.37Å; Y74-T95 PolarHBondContact N-O 2.95Å; Y74-T95 PolarHBondContact O-N 3.25Å; T95-V97 HydrophobicContact CG2-CG2 4.41Å
96S97.9Very high91.9Very high80 Ų8082.3 Ų82.356%0.55948%0.479SS*.EExtended strand (participates in β ladder)trans-77.1130.6175.2-172.90000109.6
97V97.8Very high93.2Very high37 Ų3781.5 Ų81.522%0.22449%0.487CS..EExtended strand (participates in β ladder)trans-121.7121.2169.1-179.50000107.3M63 T71 A72 Y74 T95 V99M63-V97 HydrophobicContact CE-CG2 4.21Å; M63-V97 HydrophobicContact SD-CG1 4.21Å; T71-V97 WeakPolarHBondContact CA-O 3.21Å; A72-V97 PolarHBondContact N-O 3.45Å; A72-V97 VanDerWaalsContact N-O 3.08Å; A72-V97 PolarHBondContact O-N 3.06Å; Y74-V97 HydrophobicContact CD2-CB 3.82Å; Y74-V97 HydrophobicContact CD2-CG2 3.69Å; Y74-V97 HydrophobicContact CE2-CB 3.74Å; Y74-V97 HydrophobicContact CE2-CG1 4.46Å; Y74-V97 HydrophobicContact CE2-CG2 4.06Å; Y74-V97 HydrophobicContact CG-CG2 4.44Å; T95-V97 HydrophobicContact CG2-CG2 4.41Å; V97-V99 HydrophobicContact CG1-CG2 4.32Å
98T97.5Very high93.9Very high108 Ų10884 Ų8466%0.66349%0.494SS*.  trans-111.9126.8177.7-55.50000109T71T71-T98 HydrophobicContact CG2-CG2 4.26Å
99V95.6Very high94.4Very high30 Ų3087.2 Ų87.218%0.18252%0.516CS..  trans-116.9117.1177.3-174.90000107.5V66 R67 S68 T71 V97V66-V99 HydrophobicContact CB-CG2 4.23Å; V66-V99 HydrophobicContact CG2-CG1 4.4Å; V66-V99 HydrophobicContact CG2-CG2 4.08Å; R67-V99 WeakPolarHBondContact O-CB 3.25Å; S68-V99 WeakPolarHBondContact CA-O 3.28Å; T71-V99 PolarHBondContact OG1-N 3.1Å; T71-V99 PolarHBondContact OG1-O 3.15Å; V97-V99 HydrophobicContact CG1-CG2 4.32Å
100S91.4Very high94.9Very high105 Ų10589.5 Ų89.573%0.73453%0.533SS*.  trans-106.8153.1173.6570000110.4
101S80.9Confident95.1Very high179 Ų17987.7 Ų87.7100%1.25254%0.542SS*.  trans-72.40172.356.80000112.6

Retrieved 101 of 101 residues in 24.5 ms (Link to these results)

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